Gaussian 16 GINC-FUENTE ALCAMI Optimization Tralomethrin CONF15 water EM64L-G16RevC.01 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 161 161 878 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C22H19Br4NO3)] C1[X(C22H19Br4NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 645.8563000000003 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8597,-.9509,.2891;1.6646,1.6698,.4644;-.5041,-.2191,1.7142;2.2622,.134,3.145;-2.1853,-2.7899,-.7368;-1.3444,-1.2509,-2.1241;-3.8083,2.5899,-.6922;-4.2204,-2.286,-3.4654;1.3881,-2.7312,-1.4483;1.2356,-1.4731,-.6584;.1091,-2.4834,-.6712;1.9453,-1.2094,.6364;2.2295,-3.8751,-.9365;1.4133,-2.6027,-2.9508;-1.1725,-2.0902,-1.2763;1.4044,.004,1.4137;-3.518,-2.3329,-.9487;-3.7565,-1.0374,-.2112;-3.8669,-2.2814,-2.3709;-3.7486,.1902,-.8542;-3.8929,-1.1037,1.1729;-3.8287,1.3545,-.1004;-4.0083,.0656,1.9074;-3.9611,1.3018,1.2775;-2.924,2.8277,-1.7178;-3.3443,3.6825,-2.7262;-1.6453,2.2835,-1.7357;-2.4746,3.9932,-3.7621;-.7932,2.5898,-2.7865;-1.2004,3.444,-3.8024;1.0702,-.593,-1.2727;.0104,-3.0996,.2152;1.8758,-2.0776,1.2971;3.2688,-3.7574,-1.2437;2.2047,-3.9762,.1483;1.8651,-4.8134,-1.3572;2.4443,-2.4841,-3.287;1.0133,-3.5025,-3.4204;.8494,-1.7483,-3.3178;-4.1411,-3.1182,-.5147;-3.6688,.2507,-1.9321;-3.9092,-2.0636,1.6734;-4.1216,.0183,2.982;-4.0272,2.2167,1.8516;-4.3417,4.1024,-2.6988;-1.3109,1.6258,-.9439;-2.803,4.6619,-4.5469;.1988,2.1574,-2.8069;-.5293,3.6801,-4.6172; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476413/Gau-4158079.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476413/" 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 Tralomethrin CONF15 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 79 79 16 16 16 14 12 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 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 0 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 12 16 16 16 15 17 15 22 25 19 10 11 13 14 11 12 31 15 32 16 33 34 35 36 37 38 39 18 19 40 20 21 22 41 23 42 24 24 43 44 26 27 28 45 29 46 30 47 30 48 49 1.9627 1.9349 1.9449 1.9366 1.344 1.4247 1.2053 1.3701 1.3749 1.1502 1.4934 1.5169 1.5094 1.5082 1.5132 1.4999 1.086 1.4708 1.084 1.5391 1.0932 1.0901 1.0898 1.0909 1.0909 1.0909 1.0876 1.5097 1.4653 1.0924 1.3858 1.3924 1.3893 1.0826 1.3856 1.0827 1.3852 1.3882 1.0816 1.0822 1.3872 1.3898 1.3878 1.0825 1.3871 1.0823 1.3882 1.082 1.3883 1.0824 1.0816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 10 10 11 11 13 9 9 11 11 12 9 9 10 10 15 1 1 1 10 10 16 9 9 9 34 34 35 9 9 9 37 37 38 5 5 6 2 2 2 3 3 4 5 5 5 18 18 19 17 17 20 18 18 22 18 18 23 7 7 20 21 21 24 22 22 23 7 7 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 17 25 13 14 13 14 14 12 31 12 31 31 15 32 15 32 32 10 16 33 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 11 11 3 4 12 4 12 12 18 19 40 19 40 40 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 23 44 44 26 27 27 28 45 45 29 46 46 30 47 47 30 48 48 29 49 49 118.5694 119.1892 121.0651 117.189 114.8414 120.701 113.1409 123.8118 113.5182 118.4861 115.017 114.7043 124.5843 113.7545 118.2746 116.1265 114.1397 109.3838 109.165 105.876 114.096 110.604 107.3765 110.7371 113.2736 109.5657 108.1946 107.6167 107.2414 109.3977 110.6353 113.2326 107.6728 107.4898 108.2178 122.5024 110.6337 126.8551 107.8526 108.7419 112.5636 107.7096 109.4157 110.4086 110.5076 112.2339 104.1168 113.9777 109.4313 105.9673 122.1827 117.402 120.2604 119.3604 120.7885 119.8467 119.6637 120.2161 120.1202 121.3644 117.7358 120.8855 120.5377 119.9015 119.5546 119.2374 120.092 120.6706 116.9959 122.2541 120.7104 119.3869 119.9842 120.6287 119.2423 120.8479 119.9097 120.5539 119.3132 120.1298 120.6648 119.2829 120.0521 119.4316 120.3362 120.2322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A87 A88 8 8 19 19 17 17 6 6 -1 -2 184.6689 estimate D2E/DX2|estimate D2E/DX2 180.4084 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 17 17 15 15 15 25 25 22 22 13 13 14 14 13 13 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 12 12 31 31 9 9 9 11 11 11 31 31 31 9 9 10 10 32 32 1 1 1 10 10 10 33 33 33 5 5 19 19 40 40 17 17 21 21 17 17 20 20 18 18 41 41 18 18 42 42 7 7 20 20 21 21 43 43 7 7 27 27 7 7 26 26 25 25 45 45 25 25 46 46 26 26 47 47 27 27 48 48 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 15 15 17 17 17 22 22 25 25 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 6 11 18 19 40 20 24 26 27 12 31 12 31 15 32 15 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 32 15 32 1 16 33 1 16 33 1 16 33 5 6 5 6 5 6 2 3 4 2 3 4 2 3 4 20 21 20 21 20 21 22 41 22 41 23 42 23 42 7 24 7 24 24 43 24 43 23 44 23 44 22 44 22 44 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 49 29 49 28 49 28 49 -14.0928 164.8992 -68.6748 59.7603 173.9178 -42.3718 138.9893 145.8596 -36.4168 3.5556 150.7003 -142.0568 5.0879 -142.076 5.7192 -0.9489 146.8463 -88.049 33.7066 153.3958 -157.0991 -35.3435 84.3457 58.8347 -179.4096 -59.7204 91.1011 -150.4409 -28.7594 161.114 -80.428 41.2535 -57.1553 61.3026 -177.0159 129.7032 -11.6513 -11.3715 -152.726 70.0886 -167.3235 -46.1484 142.0976 -95.3146 25.8606 -76.7109 45.8769 167.052 136.1812 -44.8813 -153.5961 25.3414 -11.5061 167.4315 58.3779 178.2756 -63.347 -64.3293 55.5684 173.9458 172.722 -67.3803 50.9971 101.7384 -73.7456 -25.743 158.7731 -144.1774 40.3386 -173.0082 6.2346 2.3497 -178.4075 174.9702 -5.0615 -0.6048 179.3634 179.2172 -2.1867 -0.0328 178.5633 -1.3507 179.5598 178.681 -0.4085 178.9071 -1.0525 0.2614 -179.6982 1.5191 -178.5215 -179.3882 0.5712 177.8103 -2.0267 0.0494 -179.7876 -178.5021 1.6128 -0.8614 179.2535 0.7709 -179.862 -179.3931 -0.0261 0.868 -179.3088 -179.2458 0.5774 -0.7644 179.3236 179.8737 -0.0383 -0.0639 179.8482 -179.8858 0.0263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 916 A 878 A 1464 916 6014.8900370664 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= 878 RedAO= T EigKep= 1.10D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 8.89D-07 NBFU= 876 Berny optimization. local minimum Step number 24 out of a maximum of 266 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00206 0.00278 0.00633 0.00771 0.00992 0.01233 0.01550 0.01663 0.01989 0.02064 0.02191 0.02207 0.02224 0.02227 0.02243 0.02245 0.02246 0.02248 0.02250 0.02252 0.02254 0.02258 0.02259 0.02265 0.02272 0.02293 0.02357 0.02619 0.03178 0.03257 0.03750 0.04275 0.04728 0.04963 0.05495 0.05568 0.05606 0.05929 0.05945 0.06717 0.06987 0.08037 0.08158 0.08692 0.09334 0.09643 0.10107 0.10639 0.11157 0.11711 0.12841 0.13555 0.14229 0.15333 0.15599 0.15865 0.15965 0.15995 0.15997 0.16000 0.16000 0.16000 0.16007 0.16011 0.16027 0.16037 0.16069 0.16110 0.16159 0.16455 0.16955 0.18086 0.19149 0.19254 0.20162 0.21561 0.21976 0.22048 0.22276 0.23073 0.23277 0.23344 0.23444 0.24457 0.24603 0.24937 0.25062 0.25658 0.25742 0.26651 0.27228 0.29256 0.31285 0.31381 0.31731 0.31995 0.32588 0.34206 0.34551 0.34651 0.34701 0.34722 0.34775 0.34913 0.34991 0.35236 0.35369 0.35546 0.35591 0.35668 0.35696 0.35711 0.35732 0.35758 0.35793 0.35803 0.35853 0.36083 0.37028 0.38607 0.40001 0.42922 0.43207 0.43275 0.44184 0.46944 0.47173 0.47285 0.47544 0.47687 0.47739 0.47890 0.48286 0.49002 0.50395 0.53812 0.54467 0.59335 1.01352 1.34210 2.67587 -4.24765621e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 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0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 3.79977 3.73821 3.76759 3.74500 2.58511 2.75158 2.28918 2.62691 2.63595 2.18041 2.84204 2.89254 2.86679 2.86383 2.88942 2.83943 2.04935 2.78211 2.04431 2.92384 2.05583 2.06464 2.06255 2.06651 2.06708 2.06699 2.05873 2.86531 2.77528 2.06134 2.63103 2.64408 2.63169 2.04349 2.63232 2.04798 2.62705 2.63548 2.04736 2.04652 2.63128 2.63432 2.63453 2.04743 2.63279 2.04344 2.63801 2.04855 2.63663 2.04848 2.04775 2.06870 2.07675 2.11029 2.04201 2.00669 2.09678 1.98170 2.16978 1.98996 2.06861 1.99444 1.99658 2.17038 2.00104 2.05238 2.03149 1.98961 1.89619 1.93338 1.80662 1.99981 1.94880 1.86953 1.92321 1.97026 1.90760 1.89176 1.88646 1.88235 1.90621 1.92249 1.96226 1.88610 1.89117 1.89387 2.14144 1.92254 2.21887 1.87847 1.90793 1.96892 1.87441 1.89794 1.93297 1.93047 1.95444 1.79460 2.00028 1.91421 1.85654 2.12551 2.05501 2.09946 2.08009 2.11129 2.09111 2.08896 2.09275 2.10144 2.11372 2.05328 2.11571 2.10196 2.09298 2.08812 2.07945 2.08576 2.11793 2.03559 2.13329 2.11324 2.08092 2.08374 2.11853 2.07856 2.10088 2.10372 2.10219 2.08356 2.09741 2.10496 2.08155 2.09668 2.08639 2.09878 2.09801 3.20967 3.15200 -0.24356 2.87195 -1.18285 1.07146 3.05771 -0.78755 2.38672 2.60161 -0.58917 0.05417 2.64412 -2.49137 0.09858 -2.49839 0.09926 -0.03308 2.56457 -1.53358 0.58421 2.67903 -2.74232 -0.62453 1.47029 1.03088 -3.13451 -1.03969 1.55941 -2.65491 -0.54040 2.77991 -1.43441 0.68010 -1.02902 1.03985 -3.12883 2.25411 -0.19812 -0.18115 -2.63339 1.18456 -2.92622 -0.79698 2.44520 -1.66558 0.46366 -1.40355 0.76886 2.89810 2.42749 -0.74164 -2.64149 0.47257 -0.17327 2.94078 1.04246 3.12495 -1.10246 -1.11012 0.97237 3.02814 3.00120 -1.19949 0.85628 1.69128 -1.36464 -0.53816 2.68910 -2.62452 0.60275 -3.01708 0.08435 0.03669 3.13813 3.04737 -0.08536 -0.00988 3.14057 3.13901 -0.03642 0.03711 -3.13833 -0.01811 3.14038 3.11458 -0.01012 3.11776 -0.03411 0.00888 3.14020 0.01862 -3.11250 -3.13982 0.01225 3.09780 -0.04558 0.00479 -3.13860 -3.10466 0.04382 -0.01441 3.13407 0.00741 3.14043 -3.13235 0.00066 0.01198 -3.13140 -3.13651 0.00329 -0.00975 3.13195 3.14049 -0.00100 -0.00007 3.14142 -3.13986 0.00163 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000688 0.000119 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.855185e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 12 16 16 16 15 17 15 22 25 19 10 11 13 14 11 12 31 15 32 16 33 34 35 36 37 38 39 18 19 40 20 21 22 41 23 42 24 24 43 44 26 27 28 45 29 46 30 47 30 48 49 2.0107 1.9782 1.9937 1.9818 1.368 1.4561 1.2114 1.3901 1.3949 1.1538 1.5039 1.5307 1.517 1.5155 1.529 1.5026 1.0845 1.4722 1.0818 1.5472 1.0879 1.0926 1.0915 1.0935 1.0939 1.0938 1.0894 1.5163 1.4686 1.0908 1.3923 1.3992 1.3926 1.0814 1.393 1.0837 1.3902 1.3946 1.0834 1.083 1.3924 1.394 1.3941 1.0835 1.3932 1.0813 1.396 1.084 1.3952 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 10 10 11 11 13 9 9 11 11 12 9 9 10 10 15 1 1 1 10 10 16 9 9 9 34 34 35 9 9 9 37 37 38 5 5 6 2 2 2 3 3 4 5 5 5 18 18 19 17 17 20 18 18 22 18 18 23 7 7 20 21 21 24 22 22 23 7 7 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 17 25 13 14 13 14 14 12 31 12 31 31 15 32 15 32 32 10 16 33 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 11 11 3 4 12 4 12 12 18 19 40 19 40 40 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 23 44 44 26 27 27 28 45 45 29 46 46 30 47 47 30 48 48 29 49 49 118.53 118.9885 120.9096 116.9983 114.9735 120.1391 113.5432 124.3192 114.0155 118.5227 114.2733 114.3956 124.3551 114.6501 117.5934 116.3954 113.9956 108.6441 110.7769 103.5115 114.5805 111.6561 107.1158 110.1926 112.8874 109.2973 108.3896 108.0858 107.851 109.2168 110.151 112.4298 108.0653 108.3558 108.5107 122.6965 110.1527 127.1315 107.6278 109.3159 112.8118 107.3965 108.743 110.7515 110.6084 111.9816 102.8222 114.6074 109.6757 106.3716 121.7829 117.7437 120.2902 119.1805 120.9677 119.8119 119.6887 119.9055 120.4038 121.1066 117.6446 121.2217 120.4336 119.9191 119.6403 119.1435 119.5055 121.3483 116.6295 122.2292 121.0801 119.2283 119.3892 121.3824 119.0919 120.3724 120.5346 120.4462 119.3794 120.1726 120.6058 119.2643 120.1298 119.5414 120.2516 120.207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 19 17 6 -1 183.8993 -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 17 17 15 15 15 25 25 22 22 13 13 14 14 13 13 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 12 12 31 31 9 9 9 11 11 11 31 31 31 9 9 10 10 32 32 1 1 1 10 10 10 33 33 33 5 5 19 19 40 40 17 17 21 21 17 17 20 20 18 18 41 41 18 18 42 42 7 7 20 20 21 21 43 43 7 7 27 27 7 7 26 26 25 25 45 45 25 25 46 46 26 26 47 47 27 27 48 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 15 15 17 17 17 22 22 25 25 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 6 11 18 19 40 20 24 26 27 12 31 12 31 15 32 15 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 32 15 32 1 16 33 1 16 33 1 16 33 5 6 5 6 5 6 2 3 4 2 3 4 2 3 4 20 21 20 21 20 21 22 41 22 41 23 42 23 42 7 24 7 24 24 43 24 43 23 44 23 44 22 44 22 44 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 49 29 49 28 49 28 -13.9547 164.5529 -67.7725 61.3907 175.1947 -45.1223 136.7493 149.0632 -33.7536 3.1057 151.4966 -142.7414 5.6495 -143.1477 5.6862 -1.8934 146.9405 -87.8765 33.464 153.4879 -157.1304 -35.7899 84.2341 59.0549 -179.6045 -59.5806 89.3331 -152.1302 -30.9766 159.262 -82.2013 38.9523 -58.9712 59.5655 -179.2809 129.1498 -11.3527 -10.3814 -150.8839 67.8668 -167.6603 -45.666 140.0972 -95.4299 26.5644 -80.4188 44.0541 166.0484 139.0862 -42.4891 -151.3442 27.0805 -9.926 168.4987 59.7291 179.0463 -63.1661 -63.6069 55.7104 173.4979 171.9578 -68.7249 49.0627 96.8971 -78.1948 -30.8421 154.066 -150.3807 34.5274 -172.8657 4.8329 2.1033 179.802 174.6014 -4.8917 -0.567 179.9399 179.8519 -2.0868 2.1262 -179.8125 -1.0376 179.9306 178.453 -0.5789 178.634 -1.9544 0.5079 179.9194 1.0677 -178.3326 -179.8978 0.7019 177.4921 -2.6106 0.2743 -179.8284 -177.8859 2.5088 -0.8262 179.5685 0.4252 179.9333 -179.47 0.0381 0.6871 -179.4149 -179.7082 0.1897 -0.559 179.4464 179.9368 -0.0578 -0.0041 179.9905 -179.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0775239158 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8597,-.9509,.2891;1.6646,1.6698,.4644;-.5041,-.2191,1.7142;2.2622,.134,3.145;-2.1853,-2.7899,-.7368;-1.3444,-1.2509,-2.1241;-3.8083,2.5899,-.6922;-4.2204,-2.286,-3.4654;1.3881,-2.7312,-1.4483;1.2356,-1.4731,-.6584;.1092,-2.4834,-.6712;1.9453,-1.2094,.6364;2.2295,-3.8751,-.9366;1.4133,-2.6027,-2.9508;-1.1725,-2.0902,-1.2763;1.4044,.004,1.4137;-3.518,-2.3329,-.9487;-3.7565,-1.0374,-.2112;-3.8669,-2.2814,-2.3709;-3.7486,.1902,-.8542;-3.8929,-1.1037,1.1729;-3.8287,1.3545,-.1004;-4.0083,.0656,1.9074;-3.9611,1.3018,1.2775;-2.924,2.8277,-1.7178;-3.3443,3.6825,-2.7262;-1.6453,2.2835,-1.7357;-2.4746,3.9932,-3.7621;-.7932,2.5898,-2.7865;-1.2004,3.444,-3.8024;1.0702,-.593,-1.2727;.0104,-3.0996,.2152;1.8758,-2.0776,1.297;3.2688,-3.7574,-1.2437;2.2047,-3.9762,.1483;1.8651,-4.8134,-1.3572;2.4443,-2.4841,-3.287;1.0133,-3.5025,-3.4204;.8494,-1.7483,-3.3179;-4.1411,-3.1182,-.5147;-3.6688,.2507,-1.9321;-3.9092,-2.0636,1.6734;-4.1216,.0183,2.982;-4.0272,2.2167,1.8516;-4.3417,4.1024,-2.6988;-1.3109,1.6258,-.9439;-2.803,4.6619,-4.5469;.1988,2.1574,-2.8069;-.5293,3.6801,-4.6172; 0.000000 3.423009 0.000000 4.648543 3.135856 0.000000 3.447489 3.146731 3.134374 0.000000 6.401288 6.012793 3.929689 6.587680 0.000000 5.744227 4.927979 4.062368 6.533662 2.236071 0.000000 8.502852 5.668974 4.959776 7.589924 5.619485 4.782600 0.000000 9.009231 8.107059 6.701550 9.569615 3.441063 3.337904 5.624496 0.000000 3.506722 4.806640 4.460084 5.483807 3.644026 3.180315 7.475884 5.976759 0.000000 2.838350 3.364886 3.198133 4.254686 3.666443 2.975590 6.476924 6.189342 1.493356 0.000000 4.163814 4.578005 3.345607 5.103899 2.315778 2.396369 6.409811 5.156680 1.516895 1.513196 0.000000 1.962745 2.897940 2.853357 2.863218 4.630946 4.294673 7.021674 7.483289 2.640584 1.499906 2.589302 0.000000 3.565216 5.746959 5.278735 5.721265 4.550634 4.590132 8.849380 7.107842 1.509424 2.614339 2.550122 3.108235 0.000000 4.382973 5.475507 5.578548 6.735674 4.229311 3.180567 7.702636 5.665997 1.508173 2.561819 2.628993 3.884939 2.518378 0.000000 5.391779 5.021635 3.590324 6.024256 1.344013 1.205300 5.403020 3.757707 2.645184 2.561554 1.470802 3.762289 3.856775 3.123009 0.000000 2.864399 1.934872 1.944881 1.936571 5.031545 4.652567 6.188220 7.790224 3.958871 2.550229 3.494512 1.539134 4.609961 5.083677 4.273393 0.000000 7.607402 6.699117 4.543421 7.500313 1.424712 2.697507 4.938065 2.613305 4.947519 4.839463 3.640869 5.798502 5.950831 5.329077 2.380674 5.939043 0.000000 7.633065 6.097013 3.867110 6.990026 2.411646 3.085873 3.659439 3.516271 5.555716 5.030973 4.152787 5.766989 6.664135 6.056606 2.986601 5.509938 1.509697 0.000000 8.279255 7.365356 5.678848 8.592153 2.399306 2.735992 5.152806 1.150186 5.354277 5.442580 4.328826 6.631354 6.462459 5.321666 2.914558 6.879881 1.465273 2.494822 0.000000 7.777904 5.764646 4.158243 7.219876 3.367305 3.077306 2.405926 3.629418 5.939164 5.258106 4.697257 6.049920 7.229919 6.232359 3.466283 5.633082 2.535401 1.385800 2.902304 0.000000 7.804261 6.251395 3.543884 6.580701 3.066899 4.169663 4.138655 4.797819 6.116212 5.458135 4.617414 5.863704 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8.331370 7.188523 8.278031 6.048788 4.486240 5.968758 8.137891 6.808593 7.307820 8.217730 7.411175 6.980027 2.406582 4.301467 0.000000 8.625481 6.525139 3.872059 6.466466 5.127768 6.028731 4.524142 6.865221 7.717864 6.744280 6.254203 6.715670 8.590692 8.626959 5.695346 5.806797 4.643567 3.397023 5.849149 3.874786 2.149326 3.383256 1.083418 2.147866 5.634195 6.868825 5.793863 8.037895 7.145568 8.164325 6.775146 6.024495 6.714388 9.470997 8.188318 9.021225 9.499180 9.065363 8.252145 4.697840 4.956043 2.481840 0.000000 8.655341 5.747011 4.268504 6.737011 5.965094 5.925279 2.584986 7.013011 8.050421 6.877611 6.780099 6.963438 9.204929 8.683550 6.065578 5.834013 5.385919 3.875211 6.204080 3.398501 3.407862 2.142045 2.165489 1.082974 3.786487 4.857296 4.292079 6.087579 5.650488 6.428360 6.523351 6.928155 7.336387 9.933957 9.001942 9.775092 9.439546 9.284958 8.061487 5.859858 4.280794 4.307765 2.493934 0.000000 9.841684 6.862856 7.171675 9.503691 7.487308 6.055441 2.567731 6.597944 8.805418 7.927206 8.079345 8.651622 10.301029 8.588992 7.020146 7.953165 6.787213 5.801863 6.529768 4.419692 6.560372 3.853178 6.177145 4.905899 2.143214 1.083455 3.400022 2.165787 3.873684 3.411188 7.029748 8.813108 9.457099 10.793162 10.618033 10.793303 9.142282 9.148273 7.568624 7.664360 4.048586 7.631124 7.040376 4.934807 0.000000 5.755961 3.085602 3.194576 5.485559 4.435617 3.070982 2.696405 5.613164 4.990071 3.830208 4.216626 4.382935 6.379734 5.272499 3.641830 3.741205 4.520506 3.675143 4.959497 2.814007 4.296632 2.652345 4.205801 3.456605 2.153360 3.404545 1.081344 3.874228 2.154342 3.403628 3.063035 4.896274 5.177958 6.889977 6.529391 7.047788 5.855485 6.052242 4.521748 5.511298 2.870839 5.197674 5.069878 3.918122 4.288288 0.000000 9.590625 6.940333 8.141637 10.012974 8.396600 6.458674 4.515199 7.442183 8.766984 8.022006 8.460161 8.843464 10.260491 8.227484 7.583926 8.372126 8.001923 7.315396 7.549411 5.959004 8.271647 5.690900 8.069703 6.861494 3.384529 2.145137 3.876929 1.084043 3.396654 2.155246 6.978200 9.379502 9.801021 10.529066 10.763024 10.783482 8.522312 8.837539 7.166794 9.010780 5.298480 9.306726 8.989417 6.960511 2.490238 4.958250 0.000000 5.309450 3.255970 4.988726 6.321572 5.811173 3.774332 4.578947 6.556142 4.898838 4.001788 4.880462 4.735873 6.293161 4.637775 4.606633 4.554397 6.167288 5.749591 6.211523 4.864649 6.597419 4.939981 6.662863 5.897125 3.383300 3.874391 2.143053 3.396453 1.084007 2.154101 2.921747 5.828988 5.765887 6.451304 6.742247 7.009700 4.813271 5.547167 3.786979 7.238717 4.439220 7.417791 7.528438 6.269838 4.957627 2.472552 4.296403 0.000000 7.589520 5.473255 7.282656 8.667051 7.700310 5.518026 5.258116 7.418263 7.070707 6.394213 7.125651 7.208604 8.479515 6.437730 6.589612 6.989270 7.743997 7.294575 7.409523 6.131132 8.287552 6.100790 8.264247 7.246483 3.865066 3.403595 3.403246 2.155734 2.154599 1.083622 5.311749 8.127525 8.241510 8.561239 9.060504 9.080492 6.503762 7.176307 5.458380 8.830041 5.452572 9.220388 9.189196 7.485720 4.309496 4.298398 2.486751 2.484568 0.000000 C22H19Br4NO3 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9072,.372,1.2995;1.396,-2.0427,.6427;.3398,-.2357,-1.7855;3.3695,-1.2776,-1.7974;-1.5852,2.9923,-.8197;-1.6988,1.8036,1.1046;-3.9629,-2.0764,-.3434;-4.6352,3.4852,.7394;1.3237,2.7506,1.4297;1.2445,1.354,.8774;.4352,2.4696,.2154;2.3369,.6931,.0853;2.5275,3.6312,1.1525;.6999,2.9889,2.7902;-1.0328,2.3691,.2655;1.9156,-.6155,-.6247;-2.9788,2.7212,-1.1427;-3.1503,1.2876,-1.6056;-3.8831,3.1261,-.0586;-3.5644,.2812,-.7372;-2.7777,.978,-2.9182;-3.5605,-1.0399,-1.1778;-2.8112,-.3457,-3.3509;-3.1926,-1.3647,-2.4785;-3.4986,-2.1048,.9716;-4.3464,-2.6697,1.9207;-2.2285,-1.6492,1.3216;-3.9153,-2.774,3.2424;-1.8148,-1.7489,2.6482;-2.6521,-2.3096,3.6132;.6545,.6734,1.4814;.8183,2.8505,-.7218;2.7373,1.3569,-.6779;3.2997,3.4626,1.9068;2.964,3.4557,.1676;2.2266,4.6812,1.2035;1.4479,2.8039,3.5666;.3708,4.0284,2.877;-.1546,2.3389,2.9752;-3.1714,3.401,-1.9738;-3.8517,.5077,.2804;-2.4572,1.7664,-3.5892;-2.5245,-.5895,-4.3669;-3.1983,-2.4015,-2.7913;-5.3269,-3.0173,1.618;-1.5768,-1.2187,.5737;-4.5738,-3.2124,3.9836;-.8313,-1.3868,2.9252;-2.3237,-2.3841,4.6432; 0.1256941 0.0736745 0.0697170 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= 875 874 875 875 875 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= 878 RedAO= T EigKep= 1.14D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 8.79D-07 NBFU= 876 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= 886 885 886 886 886 MxSgAt= 49 MxSgA2= 49. 1 1.65254128e+00 9.50329807e-01 -1.78069064e+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 35 35 8 8 8 7 6 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 1 1 0.013374113 -0.004010615 -0.003995787 0.000134551 0.015808751 -0.009986640 -0.016457891 -0.002987652 0.002163164 0.007074514 0.000422640 0.016863865 0.001845092 -0.013663151 0.009763013 -0.000102098 0.010431026 -0.009136520 -0.007986767 0.008882717 0.003982091 -0.002423229 -0.000097670 -0.008081928 0.003954459 -0.003318004 -0.004133843 0.003590016 0.006369351 -0.000914106 -0.007084419 -0.003685808 0.004077860 -0.007174657 -0.003771953 0.001749417 0.002508467 -0.003792078 0.001716799 -0.000142321 0.000888834 -0.004322092 0.012058180 -0.001212550 0.000893789 0.001177697 -0.005101610 -0.002375793 -0.013020299 0.000891419 -0.002808458 -0.001105696 -0.000128895 0.000184349 -0.000232256 -0.000936995 0.003958800 -0.000744183 0.000123455 -0.005690329 -0.000678725 -0.004572376 0.003199195 0.000608168 -0.006787711 0.003938819 -0.000341956 0.000063014 0.004898944 -0.001079473 0.003465918 0.003653650 0.004274861 0.001293439 -0.006477998 -0.004191383 0.003006645 -0.000568187 0.003325406 -0.003084489 0.004211972 -0.001803704 0.003167065 -0.003852105 0.004713124 -0.002030799 0.000451495 0.003376823 0.001029079 -0.003826235 -0.000732647 -0.000494249 0.001588034 -0.001351132 0.001229548 -0.000924142 0.001797742 0.002819429 -0.000934391 0.001658706 0.000998228 -0.000605699 -0.000000467 0.000510704 0.001292025 -0.001023543 -0.001447741 -0.001152165 0.002299964 -0.000007099 -0.000075708 -0.000893120 -0.001918388 -0.000351228 -0.001984035 0.001296473 0.000795583 0.001089509 -0.000058162 0.000065127 0.001271559 0.000298377 0.000735787 0.000388011 -0.001014617 -0.000088578 -0.000033580 -0.000076570 0.001387927 0.000325928 0.001293215 -0.000777689 -0.000982217 -0.000528433 0.001164499 -0.000948807 -0.000230074 0.000383731 -0.000503347 0.000936953 -0.001099251 0.001295218 -0.000588589 0.000226926 0.000879845 0.000320000 -0.001167986 0.016863865 0.004521922 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -11427.1164721706 -11427.1167322060 -0.000260035362 -11427.1167304489 0.000001757024 -11427.1167350734 -0.000004624431 -11427.1167353195 -0.000000246157 -11427.1167353768 -0.000000057265 -11427.1167353838 -0.000000007018 -11427.1167353841 -0.000000000276 -11427.1167353842 -0.000000000095 -11427.1167353836 0.000000000597 -11427.1167353836 0.000000000000 -11427.1167353835 0.000000000058 -11427.1167354 12 1.140993087224e+04 -3.922660850614e+04 1.039681893863e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322925866 LenY= 11322085894 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) PT244305.400S Fri Sep 6 19:03:57 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 Br Br O O O N C 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 H H -0.049666 0.051518 -0.111827 0.139282 0.174566 -0.220350 0.010222 -0.377216 0.659304 -0.295054 -0.456524 -0.315590 -0.416504 -0.543216 -0.266588 -0.190217 -0.242552 0.909556 0.056992 0.493940 0.104876 -1.427433 -0.296060 -0.154098 -1.121236 -0.412549 1.180289 -0.200369 0.158742 -0.444856 0.238767 0.228730 0.270154 0.179000 0.162015 0.173934 0.169480 0.165936 0.162606 0.265512 0.207331 0.166343 0.178942 0.169615 0.165503 0.188580 0.168180 0.179848 0.162141 -0.00000 -482.85143 -482.85130 -482.85063 -482.83113 -62.50417 -62.50412 -62.50341 -62.48404 -56.32496 -56.32486 -56.32416 -56.32040 -56.32039 -56.32033 -56.32030 -56.31968 -56.31960 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0.19371 0.19520 0.19607 0.19720 0.20058 0.20416 0.20690 0.20767 0.21050 0.21216 0.21313 0.21631 0.21846 0.21989 0.22196 0.22513 0.22588 0.22688 0.22853 0.23298 0.23525 0.23849 0.23909 0.24074 0.24308 0.24373 0.24574 0.24626 0.24754 0.25319 0.25398 0.25675 0.25810 0.26172 0.26423 0.26475 0.26883 0.27067 0.27257 0.27472 0.27626 0.27907 0.27983 0.28245 0.28655 0.28982 0.29517 0.29780 0.29924 0.30289 0.30727 0.30835 0.30904 0.31015 0.31388 0.31732 0.32034 0.32315 0.32733 0.32792 0.32966 0.33468 0.34048 0.34322 0.34422 0.34781 0.35282 0.35499 0.35594 0.35792 0.36394 0.36493 0.37275 0.37628 0.37873 0.38261 0.38510 0.38893 0.39321 0.39403 0.39924 0.40608 0.41174 0.41346 0.42030 0.42907 0.43134 0.43294 0.43833 0.44232 0.44794 0.44969 0.45268 0.45710 0.46550 0.46796 0.47009 0.47213 0.47896 0.48319 0.48987 0.49801 0.50184 0.51331 0.51579 0.51848 0.52629 0.53332 0.53556 0.54319 0.54431 0.55073 0.55608 0.56032 0.56536 0.56740 0.56937 0.57451 0.57555 0.57631 0.58249 0.58674 0.58930 0.59050 0.59585 0.60346 0.60906 0.61108 0.61392 0.62496 0.62745 0.63415 0.63761 0.63910 0.64098 0.64430 0.65097 0.65416 0.65946 0.66283 0.66483 0.66568 0.66646 0.66913 0.67157 0.67624 0.68274 0.68590 0.68846 0.69198 0.69854 0.70132 0.70364 0.70634 0.70969 0.71504 0.72019 0.72242 0.72651 0.72780 0.72817 0.73078 0.73292 0.73607 0.74168 0.74718 0.74887 0.75078 0.75112 0.75414 0.75984 0.76138 0.76912 0.77219 0.77761 0.78168 0.78803 0.79192 0.79343 0.79822 0.80029 0.80341 0.80829 0.81109 0.81919 0.82305 0.82841 0.83271 0.83413 0.84231 0.84903 0.85143 0.85481 0.86208 0.86496 0.87299 0.87568 0.87880 0.89142 0.89622 0.89879 0.90677 0.90752 0.91599 0.92109 0.93138 0.93319 0.94172 0.94495 0.94614 0.95279 0.95329 0.95696 0.96100 0.97250 0.97815 0.98422 0.99013 0.99607 1.00282 1.01135 1.01884 1.02173 1.03382 1.04202 1.04674 1.04884 1.05232 1.06116 1.06665 1.07070 1.08080 1.08249 1.08505 1.09106 1.09617 1.10086 1.11435 1.11804 1.12113 1.12660 1.13618 1.13843 1.14612 1.15394 1.16162 1.17446 1.18760 1.19533 1.19964 1.20147 1.22262 1.23616 1.25103 1.27114 1.29061 1.29740 1.30245 1.31631 1.32584 1.32924 1.34056 1.34807 1.35684 1.36632 1.37073 1.38402 1.40189 1.40954 1.41387 1.41645 1.43114 1.44640 1.45613 1.46133 1.46988 1.48602 1.49879 1.50884 1.51097 1.51695 1.52473 1.52808 1.52909 1.53459 1.53880 1.54875 1.55038 1.55637 1.56689 1.57273 1.57693 1.58359 1.58808 1.58996 1.59493 1.61159 1.61799 1.62644 1.62882 1.63440 1.64000 1.64540 1.65395 1.66470 1.66944 1.67140 1.67471 1.67816 1.69109 1.69596 1.70044 1.70306 1.71314 1.71547 1.72448 1.72662 1.73595 1.74041 1.74755 1.75032 1.75406 1.76158 1.76395 1.78212 1.78920 1.79322 1.79894 1.80806 1.81296 1.82512 1.83521 1.84300 1.84995 1.85778 1.86878 1.89056 1.89405 1.91018 1.91367 1.91519 1.92266 1.92626 1.93295 1.93878 1.94148 1.95359 1.96353 1.96496 1.97922 1.97989 1.98454 1.98926 1.99419 2.00179 2.01358 2.01840 2.02324 2.03137 2.03530 2.04393 2.04680 2.04789 2.05153 2.05496 2.06228 2.06893 2.07563 2.08770 2.09020 2.09973 2.10374 2.10653 2.11832 2.12293 2.13034 2.13779 2.14786 2.14966 2.16115 2.18143 2.18626 2.19975 2.20475 2.21306 2.22462 2.24043 2.24823 2.25871 2.27774 2.28207 2.29497 2.30401 2.32528 2.33436 2.33604 2.34299 2.35107 2.36964 2.38649 2.40543 2.41375 2.41710 2.42250 2.44271 2.46423 2.47357 2.48294 2.49092 2.50817 2.51310 2.52049 2.52177 2.54010 2.55674 2.56632 2.57126 2.57676 2.60398 2.62176 2.62912 2.64176 2.64675 2.65398 2.65854 2.66995 2.68447 2.69619 2.69917 2.70836 2.72392 2.73259 2.74256 2.74643 2.75078 2.75290 2.76481 2.77095 2.77329 2.77526 2.77853 2.78295 2.79213 2.80213 2.80424 2.81686 2.82007 2.82597 2.83444 2.84051 2.84564 2.85553 2.86555 2.87550 2.88117 2.88733 2.89177 2.90508 2.91503 2.92377 2.93153 2.93843 2.94391 2.95417 2.96012 2.96457 2.97360 2.98544 3.00022 3.00715 3.02159 3.04794 3.06362 3.06674 3.07007 3.07772 3.09348 3.09927 3.11302 3.12088 3.12862 3.13644 3.15135 3.16906 3.18410 3.19727 3.21299 3.22090 3.23564 3.25476 3.26090 3.26934 3.31993 3.34288 3.36568 3.37437 3.38078 3.40367 3.40757 3.44645 3.45692 3.53463 3.53740 3.55721 3.58542 3.61681 3.62547 3.64500 3.64983 3.68444 3.69820 3.70633 3.71919 3.73911 3.80176 3.83158 3.84608 3.85072 3.85773 3.91833 4.00125 4.00534 4.01618 4.02237 4.03722 4.09486 4.11249 4.12857 4.14197 4.14681 4.15142 4.16195 4.17124 4.17613 4.18148 4.18441 4.19259 4.20260 4.20817 4.22602 4.23245 4.24239 4.25396 4.26470 4.28882 4.31120 4.32819 4.34379 4.35190 4.36547 4.37914 4.42019 4.52067 4.54310 4.55523 4.56401 4.56935 4.59153 4.63634 4.84265 4.85052 5.12823 5.14712 5.18766 5.33351 5.39402 5.44229 5.64079 5.86796 5.92131 6.75901 6.82472 6.86974 6.89865 7.58800 7.59755 7.60727 7.62459 7.65032 7.67660 7.69681 7.72521 7.74384 7.77236 7.83194 7.87446 23.46741 23.60432 23.63418 23.75662 23.77365 23.81726 23.86499 23.87137 23.94045 23.95501 23.96764 23.98328 23.99108 24.00121 24.01052 24.07372 24.07630 24.09110 24.10256 24.18147 24.19559 24.33217 35.87449 48.02161 48.06958 48.11384 48.13858 49.92374 49.98155 50.03029 289.78474 289.79413 289.80503 289.81826 289.84713 289.87302 289.89113 289.92611 289.95349 289.98251 290.02612 290.090241020 .839181020 .898111020 .950591020 .98677 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 Br Br O O O N C 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 H H -0.069820 0.013188 -0.133765 0.133537 0.148164 -0.212214 -0.002769 -0.367832 0.694215 -0.299673 -0.400363 -0.324749 -0.387973 -0.565299 -0.349483 -0.130556 -0.043437 0.758744 -0.062079 0.353706 0.172523 -1.313621 -0.263818 -0.134700 -1.188899 -0.492761 1.249635 -0.209260 0.314432 -0.503900 0.248556 0.230538 0.271471 0.180952 0.163430 0.175297 0.170651 0.166253 0.162281 0.261120 0.206144 0.168500 0.180632 0.172572 0.167578 0.175941 0.170500 0.182525 0.163886 -0.00000 1.62843584e+00 9.93869838e-01 -1.74800728e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1391 2.5262 -4.4430 6.5767 -253.3448 -225.2780 -207.9862 22.1352 14.7068 -14.3574 -24.4752 3.5917 20.8835 22.1352 14.7068 -14.3574 401.2400 -69.3858 -70.0360 159.1721 -111.3100 -66.5429 63.3809 -46.1370 -47.1939 73.7730 -11560.6899 -5587.7731 -3978.3125 395.6052 13.0190 73.1964 -25.1104 36.4655 -50.7944 -2949.1094 -2411.8579 -1518.0244 -281.7073 147.2352 44.6901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -11427.1167354 3.759E-9 3.651E-6 -5.9221536,11.3518239,-5.4296703,-4.3540901,-22.8987653,-12.4084191 C01 [X(C22H19Br4N1O3)] 0.6907267 -1.5850482 1.925001 0.000001282 0.000010255 0.000000327 -0.000000137 -0.000000485 -0.000001537 -0.000009543 0.000000521 0.000004501 -0.000001142 0.000004393 -0.000006197 0.000001829 -0.000002086 0.000003655 -0.000001538 -0.000003877 0.000004190 -0.000000720 -0.000007033 0.000002208 0.000000376 -0.000003708 0.000001332 -0.000000634 0.000001129 0.000002784 0.000008706 0.000017569 0.000002335 0.000001487 -0.000007813 -0.000000440 -0.000006546 -0.000001028 -0.000003189 0.000005594 -0.000002718 0.000001301 0.000002679 0.000000561 -0.000001243 0.000004547 0.000002588 -0.000004978 0.000012016 0.000008528 -0.000001552 -0.000002365 -0.000002268 0.000002803 0.000001082 -0.000001180 0.000002975 0.000004752 -0.000003737 0.000001591 -0.000000042 -0.000005829 -0.000000717 0.000001747 -0.000003408 -0.000000336 0.000000228 0.000002772 -0.000005700 0.000000702 0.000003355 -0.000000403 -0.000002114 -0.000004990 0.000003461 -0.000007125 -0.000000140 -0.000001755 -0.000004449 -0.000003025 -0.000000889 0.000002860 -0.000001011 -0.000002831 -0.000002717 -0.000003996 -0.000002352 -0.000004491 -0.000000559 0.000000326 -0.000004665 -0.000001264 -0.000002913 -0.000001020 0.000000350 -0.000000250 0.000002135 0.000002869 0.000000178 0.000002852 0.000005310 0.000003101 0.000001749 0.000005344 0.000000827 0.000003336 0.000002924 0.000000299 0.000004275 0.000002435 0.000001792 0.000000154 0.000000860 0.000000917 0.000000746 0.000000430 0.000002166 0.000000543 0.000000781 0.000000863 0.000002381 -0.000001412 0.000001813 -0.000000541 -0.000002524 0.000000820 0.000002591 -0.000000813 0.000001640 0.000000740 -0.000000392 0.000000391 -0.000001619 -0.000000370 -0.000001200 -0.000004525 -0.000003858 -0.000001930 -0.000002019 0.000000974 -0.000002128 -0.000005735 -0.000003222 -0.000002683 -0.000002827 -0.000000387 -0.000000775 -0.000004875 -0.000000814 -0.000002599 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8491,-.8248,.1692;1.4805,1.8023,.4076;-.6102,-.2457,1.7159;2.2196,.2412,3.1372;-2.2115,-2.8402,-.6846;-1.4377,-1.29,-2.1431;-3.7936,2.5511,-.7386;-4.3854,-2.4853,-3.3538;1.3719,-2.654,-1.5238;1.1803,-1.4029,-.7115;.0888,-2.4736,-.7089;1.9002,-1.1091,.5743;2.2864,-3.7641,-1.0412;1.3426,-2.5063,-3.0318;-1.2181,-2.1165,-1.2851;1.3264,.0838,1.3752;-3.5904,-2.4056,-.8577;-3.8265,-1.0852,-.1506;-4.0004,-2.4261,-2.2677;-3.7715,.1297,-.8285;-4.0007,-1.1116,1.2374;-3.8476,1.316,-.1031;-4.1074,.0851,1.9423;-4.0201,1.3074,1.2763;-2.8316,2.7616,-1.7265;-3.1716,3.6405,-2.7516;-1.5681,2.1754,-1.6707;-2.2313,3.9312,-3.7389;-.6419,2.4657,-2.6702;-.9662,3.3418,-3.7064;.9424,-.5251,-1.3023;.0251,-3.0933,.1755;1.9018,-1.9701,1.2393;3.3098,-3.5826,-1.3777;2.294,-3.8654,.0455;1.9537,-4.716,-1.4644;2.3544,-2.3005,-3.3931;.9998,-3.4361,-3.4948;.6906,-1.6967,-3.3576;-4.157,-3.1945,-.3612;-3.634,.163,-1.9006;-4.0436,-2.0609,1.7586;-4.2435,.069,3.017;-4.0743,2.2465,1.813;-4.1607,4.0826,-2.7667;-1.3139,1.4998,-.8655;-2.4938,4.6142,-4.5387;.3382,2.0039,-2.6347;-.2408,3.5631,-4.4804; Gaussian 16 GINC-FUENTE ALCAMI Optimization Tralomethrin CONF15 water EM64L-G16RevC.01 141 C1[X(C22H19Br4NO3)] 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8491,-.8248,.1692;1.4805,1.8023,.4076;-.6102,-.2457,1.7159;2.2196,.2412,3.1372;-2.2115,-2.8402,-.6846;-1.4377,-1.29,-2.1431;-3.7936,2.5511,-.7386;-4.3854,-2.4853,-3.3538;1.3719,-2.654,-1.5238;1.1803,-1.4029,-.7115;.0888,-2.4736,-.7089;1.9002,-1.1091,.5743;2.2864,-3.7641,-1.0412;1.3426,-2.5063,-3.0318;-1.2181,-2.1165,-1.2851;1.3264,.0838,1.3752;-3.5904,-2.4056,-.8577;-3.8265,-1.0852,-.1506;-4.0004,-2.4261,-2.2677;-3.7715,.1297,-.8285;-4.0007,-1.1116,1.2374;-3.8476,1.316,-.1031;-4.1074,.0851,1.9423;-4.0201,1.3074,1.2763;-2.8316,2.7616,-1.7265;-3.1716,3.6405,-2.7516;-1.5681,2.1754,-1.6707;-2.2313,3.9312,-3.7389;-.6419,2.4657,-2.6702;-.9662,3.3418,-3.7064;.9424,-.5251,-1.3023;.0251,-3.0933,.1755;1.9018,-1.9701,1.2393;3.3098,-3.5826,-1.3777;2.294,-3.8654,.0455;1.9537,-4.716,-1.4644;2.3544,-2.3005,-3.3931;.9998,-3.4361,-3.4948;.6906,-1.6967,-3.3576;-4.157,-3.1945,-.3612;-3.634,.163,-1.9006;-4.0436,-2.0609,1.7586;-4.2435,.069,3.017;-4.0743,2.2465,1.813;-4.1607,4.0826,-2.7667;-1.3139,1.4998,-.8655;-2.4938,4.6142,-4.5387;.3382,2.0039,-2.6347;-.2408,3.5631,-4.4804; Optimization Tralomethrin CONF15 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 79 79 16 16 16 14 12 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 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 0 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 1 1 24.5000000 24.5000000 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 12 16 16 16 15 17 15 22 25 19 10 11 13 14 11 12 31 15 32 16 33 34 35 36 37 38 39 18 19 40 20 21 22 41 23 42 24 24 43 44 26 27 28 45 29 46 30 47 30 48 49 2.0107 1.9782 1.9937 1.9818 1.368 1.4561 1.2114 1.3901 1.3949 1.1538 1.5039 1.5307 1.517 1.5155 1.529 1.5026 1.0845 1.4722 1.0818 1.5472 1.0879 1.0926 1.0915 1.0935 1.0939 1.0938 1.0894 1.5163 1.4686 1.0908 1.3923 1.3992 1.3926 1.0814 1.393 1.0837 1.3902 1.3946 1.0834 1.083 1.3924 1.394 1.3941 1.0835 1.3932 1.0813 1.396 1.084 1.3952 1.084 1.0836 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 10 10 11 11 13 9 9 11 11 12 9 9 10 10 15 1 1 1 10 10 16 9 9 9 34 34 35 9 9 9 37 37 38 5 5 6 2 2 2 3 3 4 5 5 5 18 18 19 17 17 20 18 18 22 18 18 23 7 7 20 21 21 24 22 22 23 7 7 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 17 25 13 14 13 14 14 12 31 12 31 31 15 32 15 32 32 10 16 33 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 11 11 3 4 12 4 12 12 18 19 40 19 40 40 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 23 44 44 26 27 27 28 45 45 29 46 46 30 47 47 30 48 48 29 49 49 118.53 118.9885 120.9096 116.9983 114.9735 120.1391 113.5432 124.3192 114.0155 118.5227 114.2733 114.3956 124.3551 114.6501 117.5934 116.3954 113.9956 108.6441 110.7769 103.5115 114.5805 111.6561 107.1158 110.1926 112.8874 109.2973 108.3896 108.0858 107.851 109.2168 110.151 112.4298 108.0653 108.3558 108.5107 122.6965 110.1527 127.1315 107.6278 109.3159 112.8118 107.3965 108.743 110.7515 110.6084 111.9816 102.8222 114.6074 109.6757 106.3716 121.7829 117.7437 120.2902 119.1805 120.9677 119.8119 119.6887 119.9055 120.4038 121.1066 117.6446 121.2217 120.4336 119.9191 119.6403 119.1435 119.5055 121.3483 116.6295 122.2292 121.0801 119.2283 119.3892 121.3824 119.0919 120.3724 120.5346 120.4462 119.3794 120.1726 120.6058 119.2643 120.1298 119.5414 120.2516 120.207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A87 A88 8 8 19 19 17 17 6 6 -1 -2 183.8993 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.5972 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 17 17 15 15 15 25 25 22 22 13 13 14 14 13 13 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 12 12 31 31 9 9 9 11 11 11 31 31 31 9 9 10 10 32 32 1 1 1 10 10 10 33 33 33 5 5 19 19 40 40 17 17 21 21 17 17 20 20 18 18 41 41 18 18 42 42 7 7 20 20 21 21 43 43 7 7 27 27 7 7 26 26 25 25 45 45 25 25 46 46 26 26 47 47 27 27 48 48 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 15 15 17 17 17 22 22 25 25 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 30 6 11 18 19 40 20 24 26 27 12 31 12 31 15 32 15 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 32 15 32 1 16 33 1 16 33 1 16 33 5 6 5 6 5 6 2 3 4 2 3 4 2 3 4 20 21 20 21 20 21 22 41 22 41 23 42 23 42 7 24 7 24 24 43 24 43 23 44 23 44 22 44 22 44 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 49 29 49 28 49 28 49 -13.9547 164.5529 -67.7725 61.3907 175.1947 -45.1223 136.7493 149.0632 -33.7536 3.1057 151.4966 -142.7414 5.6495 -143.1477 5.6862 -1.8934 146.9405 -87.8765 33.464 153.4879 -157.1304 -35.7899 84.2341 59.0549 -179.6045 -59.5806 89.3331 -152.1302 -30.9766 159.262 -82.2013 38.9523 -58.9712 59.5655 -179.2809 129.1498 -11.3527 -10.3814 -150.8839 67.8668 -167.6603 -45.666 140.0972 -95.4299 26.5644 -80.4188 44.0541 166.0484 139.0862 -42.4891 -151.3442 27.0805 -9.926 168.4987 59.7291 179.0463 -63.1661 -63.6069 55.7104 173.4979 171.9578 -68.7249 49.0627 96.8971 -78.1948 -30.8421 154.066 -150.3807 34.5274 -172.8657 4.8329 2.1033 179.802 174.6014 -4.8917 -0.567 179.9399 179.8519 -2.0868 2.1262 -179.8125 -1.0376 179.9306 178.453 -0.5789 178.634 -1.9544 0.5079 179.9194 1.0677 -178.3326 -179.8978 0.7019 177.4921 -2.6106 0.2743 -179.8284 -177.8859 2.5088 -0.8262 179.5685 0.4252 179.9333 -179.47 0.0381 0.6871 -179.4149 -179.7082 0.1897 -0.559 179.4464 179.9368 -0.0578 -0.0041 179.9905 -179.9012 0.0934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00233 0.00238 0.00320 0.00835 0.00982 0.01322 0.01550 0.01618 0.01689 0.01742 0.01765 0.01815 0.01841 0.01905 0.02029 0.02041 0.02210 0.02253 0.02346 0.02362 0.02475 0.02568 0.02619 0.02758 0.02912 0.02981 0.03017 0.03051 0.03093 0.03304 0.03594 0.03703 0.04253 0.04382 0.04499 0.04570 0.04655 0.05118 0.06108 0.06292 0.06475 0.06540 0.06606 0.07014 0.08480 0.08686 0.08996 0.09767 0.10201 0.10544 0.10633 0.10701 0.11088 0.11313 0.11557 0.11656 0.12012 0.12099 0.12109 0.12316 0.12394 0.12584 0.12655 0.13203 0.13468 0.14031 0.14230 0.14527 0.14705 0.15049 0.15883 0.16073 0.17290 0.17623 0.17732 0.18059 0.18378 0.18865 0.19187 0.19290 0.19372 0.19647 0.21255 0.21381 0.21943 0.22448 0.22533 0.23562 0.23969 0.25350 0.26809 0.27389 0.28456 0.29165 0.29338 0.29876 0.30242 0.31226 0.32445 0.32554 0.32941 0.33114 0.33304 0.33374 0.33604 0.33834 0.33983 0.34354 0.34695 0.34934 0.35259 0.35346 0.35566 0.35680 0.35822 0.35840 0.35898 0.35991 0.36033 0.36166 0.36291 0.36575 0.37135 0.39186 0.40557 0.40957 0.42116 0.43476 0.45468 0.46179 0.46512 0.46829 0.48973 0.49884 0.50910 0.51618 0.56198 0.82072 1.20966 1.42110 Angle between quadratic step and forces= 79.65 degrees. 1 2 0.00014164 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 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 3.79975 3.73822 3.76752 3.74502 2.58509 2.75156 2.28919 2.62692 2.63595 2.18041 2.84203 2.89256 2.86677 2.86383 2.88939 2.83943 2.04935 2.78211 2.04432 2.92384 2.05583 2.06464 2.06255 2.06650 2.06708 2.06699 2.05873 2.86531 2.77528 2.06134 2.63103 2.64408 2.63168 2.04349 2.63232 2.04798 2.62704 2.63548 2.04736 2.04652 2.63128 2.63432 2.63453 2.04743 2.63280 2.04344 2.63801 2.04855 2.63662 2.04848 2.04775 2.06874 2.07674 2.11027 2.04201 2.00667 2.09682 1.98170 2.16978 1.98995 2.06861 1.99445 1.99658 2.17041 2.00102 2.05239 2.03148 1.98960 1.89620 1.93342 1.80662 1.99981 1.94877 1.86952 1.92322 1.97026 1.90760 1.89176 1.88645 1.88236 1.90619 1.92250 1.96227 1.88610 1.89116 1.89387 2.14146 1.92253 2.21886 1.87846 1.90792 1.96894 1.87442 1.89792 1.93298 1.93048 1.95445 1.79459 2.00028 1.91420 1.85653 2.12551 2.05502 2.09946 2.08009 2.11128 2.09111 2.08896 2.09275 2.10144 2.11371 2.05328 2.11572 2.10196 2.09298 2.08812 2.07945 2.08576 2.11793 2.03557 2.13330 2.11325 2.08093 2.08373 2.11852 2.07855 2.10089 2.10373 2.10218 2.08356 2.09741 2.10497 2.08156 2.09666 2.08639 2.09879 2.09801 3.20965 3.15202 -0.24356 2.87199 -1.18285 1.07147 3.05772 -0.78753 2.38673 2.60164 -0.58911 0.05420 2.64411 -2.49131 0.09860 -2.49840 0.09924 -0.03305 2.56460 -1.53374 0.58406 2.67887 -2.74244 -0.62465 1.47016 1.03070 -3.13469 -1.03988 1.55916 -2.65517 -0.54064 2.77965 -1.43468 0.67985 -1.02924 1.03961 -3.12904 2.25409 -0.19814 -0.18119 -2.63342 1.18450 -2.92622 -0.79702 2.44516 -1.66557 0.46364 -1.40357 0.76889 2.89809 2.42751 -0.74157 -2.64145 0.47264 -0.17324 2.94086 1.04247 3.12495 -1.10246 -1.11015 0.97233 3.02811 3.00123 -1.19948 0.85630 1.69117 -1.36476 -0.53830 2.68896 -2.62464 0.60262 -3.01708 0.08435 0.03671 3.13814 3.04737 -0.08538 -0.00990 3.14054 3.13901 -0.03642 0.03711 -3.13832 -0.01811 3.14038 3.11459 -0.01010 3.11775 -0.03411 0.00886 3.14019 0.01863 -3.11249 -3.13981 0.01225 3.09782 -0.04556 0.00479 -3.13860 -3.10470 0.04379 -0.01442 3.13406 0.00742 3.14043 -3.13234 0.00067 0.01199 -3.13138 -3.13650 0.00331 -0.00976 3.13193 3.14049 -0.00101 -0.00007 3.14143 -3.13987 0.00163 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 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 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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0.00002 -0.00004 -0.00003 -0.00005 0.00002 0.00002 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00004 -0.00004 0.00010 -0.00004 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00003 -0.00003 0.00001 0.00001 0.00005 -0.00003 -0.00001 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 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00003 0.00003 0.00001 0.00000 0.00003 -0.00004 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00003 -0.00003 0.00001 0.00000 -0.00001 -0.00006 -0.00000 0.00003 0.00004 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00005 -0.00004 0.00011 0.00013 -0.00006 -0.00008 -0.00006 -0.00000 -0.00006 -0.00001 -0.00002 0.00001 -0.00006 -0.00003 0.00020 0.00020 0.00020 0.00016 0.00016 0.00016 0.00021 0.00021 0.00021 0.00031 0.00032 0.00030 0.00033 0.00034 0.00032 0.00030 0.00031 0.00029 0.00002 0.00004 0.00001 0.00004 0.00011 0.00004 0.00010 0.00007 0.00000 0.00006 0.00006 -0.00000 0.00005 -0.00001 -0.00003 -0.00003 -0.00005 -0.00005 -0.00007 -0.00000 0.00000 -0.00002 0.00003 0.00004 0.00002 -0.00004 -0.00003 -0.00005 0.00002 0.00002 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00002 0.00004 0.00001 0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 3.79980 3.73818 3.76761 3.74498 2.58510 2.75157 2.28918 2.62690 2.63595 2.18041 2.84205 2.89253 2.86679 2.86384 2.88943 2.83941 2.04935 2.78211 2.04431 2.92383 2.05583 2.06464 2.06255 2.06650 2.06708 2.06699 2.05873 2.86531 2.77528 2.06133 2.63103 2.64408 2.63168 2.04348 2.63232 2.04798 2.62705 2.63547 2.04736 2.04653 2.63128 2.63433 2.63453 2.04743 2.63279 2.04344 2.63801 2.04855 2.63663 2.04848 2.04775 2.06871 2.07677 2.11028 2.04201 2.00669 2.09679 1.98169 2.16978 1.98995 2.06861 1.99443 1.99660 2.17039 2.00105 2.05236 2.03149 1.98960 1.89619 1.93336 1.80661 1.99983 1.94880 1.86953 1.92320 1.97025 1.90760 1.89177 1.88646 1.88236 1.90620 1.92248 1.96226 1.88611 1.89117 1.89387 2.14144 1.92254 2.21887 1.87847 1.90794 1.96894 1.87441 1.89792 1.93298 1.93046 1.95445 1.79460 2.00028 1.91421 1.85654 2.12551 2.05501 2.09947 2.08009 2.11129 2.09111 2.08896 2.09275 2.10144 2.11374 2.05326 2.11571 2.10196 2.09298 2.08812 2.07945 2.08575 2.11793 2.03558 2.13329 2.11324 2.08092 2.08374 2.11852 2.07855 2.10088 2.10373 2.10219 2.08356 2.09741 2.10496 2.08155 2.09667 2.08639 2.09878 2.09801 3.20967 3.15199 -0.24356 2.87197 -1.18289 1.07142 3.05768 -0.78743 2.38686 2.60158 -0.58920 0.05415 2.64411 -2.49137 0.09859 -2.49842 0.09925 -0.03311 2.56457 -1.53353 0.58426 2.67907 -2.74228 -0.62449 1.47033 1.03092 -3.13448 -1.03966 1.55947 -2.65485 -0.54034 2.77998 -1.43435 0.68016 -1.02894 1.03993 -3.12875 2.25410 -0.19810 -0.18118 -2.63338 1.18461 -2.92618 -0.79693 2.44523 -1.66556 0.46369 -1.40351 0.76889 2.89814 2.42750 -0.74161 -2.64148 0.47260 -0.17329 2.94079 1.04246 3.12495 -1.10248 -1.11012 0.97237 3.02813 3.00119 -1.19951 0.85625 1.69120 -1.36474 -0.53826 2.68899 -2.62461 0.60264 -3.01710 0.08434 0.03669 3.13813 3.04738 -0.08536 -0.00988 3.14056 3.13905 -0.03641 0.03713 -3.13833 -0.01810 3.14038 3.11459 -0.01011 3.11774 -0.03413 0.00887 3.14019 0.01862 -3.11250 -3.13982 0.01224 3.09780 -0.04558 0.00479 -3.13859 -3.10467 0.04381 -0.01441 3.13406 0.00741 3.14043 -3.13235 0.00066 0.01199 -3.13138 -3.13650 0.00331 -0.00975 3.13194 3.14049 -0.00100 -0.00007 3.14142 -3.13987 0.00162 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000995 0.000142 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.681078e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 5 5 6 7 7 8 9 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 17 17 18 18 20 20 21 21 22 23 23 24 25 25 26 26 27 27 28 28 29 29 30 12 16 16 16 15 17 15 22 25 19 10 11 13 14 11 12 31 15 32 16 33 34 35 36 37 38 39 18 19 40 20 21 22 41 23 42 24 24 43 44 26 27 28 45 29 46 30 47 30 48 49 2.0107 1.9782 1.9937 1.9818 1.368 1.4561 1.2114 1.3901 1.3949 1.1538 1.5039 1.5307 1.517 1.5155 1.529 1.5026 1.0845 1.4722 1.0818 1.5472 1.0879 1.0926 1.0915 1.0935 1.0939 1.0938 1.0894 1.5163 1.4686 1.0908 1.3923 1.3992 1.3926 1.0814 1.393 1.0837 1.3902 1.3946 1.0834 1.083 1.3924 1.394 1.3941 1.0835 1.3932 1.0813 1.396 1.084 1.3952 1.084 1.0836 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 10 10 11 11 13 9 9 11 11 12 9 9 10 10 15 1 1 1 10 10 16 9 9 9 34 34 35 9 9 9 37 37 38 5 5 6 2 2 2 3 3 4 5 5 5 18 18 19 17 17 20 18 18 22 18 18 23 7 7 20 21 21 24 22 22 23 7 7 26 25 25 28 25 25 29 26 26 30 27 27 30 28 28 29 5 7 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 17 25 13 14 13 14 14 12 31 12 31 31 15 32 15 32 32 10 16 33 16 33 33 34 35 36 35 36 36 37 38 39 38 39 39 6 11 11 3 4 12 4 12 12 18 19 40 19 40 40 20 21 21 22 41 41 23 42 42 20 24 24 24 43 43 23 44 44 26 27 27 28 45 45 29 46 46 30 47 47 30 48 48 29 49 49 118.53 118.9885 120.9096 116.9983 114.9735 120.1391 113.5432 124.3192 114.0155 118.5227 114.2733 114.3956 124.3551 114.6501 117.5934 116.3954 113.9956 108.6441 110.7769 103.5115 114.5805 111.6561 107.1158 110.1926 112.8874 109.2973 108.3896 108.0858 107.851 109.2168 110.151 112.4298 108.0653 108.3558 108.5107 122.6965 110.1527 127.1315 107.6278 109.3159 112.8118 107.3965 108.743 110.7515 110.6084 111.9816 102.8222 114.6074 109.6757 106.3716 121.7829 117.7437 120.2902 119.1805 120.9677 119.8119 119.6887 119.9055 120.4038 121.1066 117.6446 121.2217 120.4336 119.9191 119.6403 119.1435 119.5055 121.3483 116.6295 122.2292 121.0801 119.2283 119.3892 121.3824 119.0919 120.3724 120.5346 120.4462 119.3794 120.1726 120.6058 119.2643 120.1298 119.5414 120.2516 120.207 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A87 8 19 17 6 -1 183.8993 -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 17 17 15 15 15 25 25 22 22 13 13 14 14 13 13 14 14 10 10 10 11 11 11 14 14 14 10 10 10 11 11 11 13 13 13 12 12 31 31 9 9 9 11 11 11 31 31 31 9 9 10 10 32 32 1 1 1 10 10 10 33 33 33 5 5 19 19 40 40 17 17 21 21 17 17 20 20 18 18 41 41 18 18 42 42 7 7 20 20 21 21 43 43 7 7 27 27 7 7 26 26 25 25 45 45 25 25 46 46 26 26 47 47 27 27 48 5 5 5 5 5 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 15 15 17 17 17 22 22 25 25 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 30 30 30 30 30 30 30 6 11 18 19 40 20 24 26 27 12 31 12 31 15 32 15 32 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 15 32 15 32 1 16 33 1 16 33 1 16 33 5 6 5 6 5 6 2 3 4 2 3 4 2 3 4 20 21 20 21 20 21 22 41 22 41 23 42 23 42 7 24 7 24 24 43 24 43 23 44 23 44 22 44 22 44 28 45 28 45 29 46 29 46 30 47 30 47 30 48 30 48 29 49 29 49 28 49 28 -13.9547 164.5529 -67.7725 61.3907 175.1947 -45.1223 136.7493 149.0632 -33.7536 3.1057 151.4966 -142.7414 5.6495 -143.1477 5.6862 -1.8934 146.9405 -87.8765 33.464 153.4879 -157.1304 -35.7899 84.2341 59.0549 -179.6045 -59.5806 89.3331 -152.1302 -30.9766 159.262 -82.2013 38.9523 -58.9712 59.5655 -179.2809 129.1498 -11.3527 -10.3814 -150.8839 67.8668 -167.6603 -45.666 140.0972 -95.4299 26.5644 -80.4188 44.0541 166.0484 139.0862 -42.4891 -151.3442 27.0805 -9.926 168.4987 59.7291 179.0463 -63.1661 -63.6069 55.7104 173.4979 171.9578 -68.7249 49.0627 96.8971 -78.1948 -30.8421 154.066 -150.3807 34.5274 -172.8657 4.8329 2.1033 179.802 174.6014 -4.8917 -0.567 179.9399 179.8519 -2.0868 2.1262 -179.8125 -1.0376 179.9306 178.453 -0.5789 178.634 -1.9544 0.5079 179.9194 1.0677 -178.3326 -179.8978 0.7019 177.4921 -2.6106 0.2743 -179.8284 -177.8859 2.5088 -0.8262 179.5685 0.4252 179.9333 -179.47 0.0381 0.6871 -179.4149 -179.7082 0.1897 -0.559 179.4464 179.9368 -0.0578 -0.0041 179.9905 -179.9012 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 916 A 878 A 878 1464 916 161 161 5992.8103802715 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 -0.0802283147 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.545234 0.000000 4.755299 3.205721 0.000000 3.549758 3.230195 3.203874 0.000000 6.443843 6.031378 3.880526 6.613359 0.000000 5.789169 4.958323 4.082546 6.603228 2.264759 0.000000 8.404337 5.448962 4.897020 7.517749 5.618984 4.719918 0.000000 9.109212 8.181783 6.705979 9.653688 3.460688 3.403456 5.705754 0.000000 3.514165 4.858068 4.497109 5.552118 3.685078 3.183995 7.375130 6.043516 0.000000 2.869237 3.408198 3.230631 4.312268 3.683937 2.986052 6.354161 6.255499 1.503936 0.000000 4.198814 4.633223 3.366235 5.167486 2.329487 2.405835 6.349955 5.197540 1.530679 1.528997 0.000000 2.010744 2.946256 2.889819 2.914485 4.635548 4.308006 6.895032 7.538798 2.658502 1.502563 2.605684 0.000000 3.542187 5.808016 5.326409 5.788457 4.605615 4.604751 8.771527 7.176070 1.517030 2.628149 2.570044 3.131705 0.000000 4.399651 5.514805 5.609302 6.809912 4.272333 3.162213 7.564276 5.737161 1.515473 2.574454 2.639903 3.907262 2.536668 0.000000 5.427753 5.050218 3.588209 6.077268 1.367970 1.211385 5.358998 3.801015 2.655905 2.567220 1.472228 3.767756 3.880092 3.124136 0.000000 2.940101 1.978183 1.993683 1.981780 5.030858 4.680386 6.063838 7.847828 3.987695 2.566266 3.523513 1.547229 4.644002 5.111802 4.288655 0.000000 7.674657 6.709813 4.491107 7.531297 1.456061 2.744241 4.962337 2.620910 5.012947 4.877144 3.682816 5.820518 6.034515 5.391826 2.427785 5.946194 0.000000 7.686705 6.067430 3.812258 7.008872 2.444037 3.117379 3.683728 3.540196 5.600861 5.048124 4.191485 5.772482 6.733220 6.086086 3.025599 5.499687 1.516257 0.000000 8.373676 7.421416 5.667179 8.661188 2.424412 2.805969 5.210957 1.153824 5.428324 5.505337 4.376489 6.680491 6.543521 5.397981 2.966931 6.924220 1.468613 2.512035 0.000000 7.744717 5.648837 4.075355 7.185564 3.357766 3.031556 2.423239 3.686787 5.889538 5.184883 4.657582 5.972528 7.204451 6.160974 3.431276 5.553958 2.541902 1.392279 2.942085 0.000000 7.927376 6.262857 3.531924 6.643134 3.143777 4.246005 4.166946 4.807727 6.234399 5.543097 4.729355 5.938094 7.194071 6.980147 3.887886 5.461285 2.496394 1.399189 3.743506 2.421012 0.000000 7.993555 5.374585 4.028422 6.961707 4.504364 4.093992 1.390104 5.030579 6.709874 5.748270 5.497558 6.275178 8.019522 7.080004 4.482583 5.520274 3.806035 2.401779 4.325802 1.392626 2.777362 0.000000 8.202302 6.043894 3.520106 6.440707 4.364887 5.070333 3.656069 5.893433 7.038357 6.100509 5.584189 6.276087 8.037236 7.820446 4.859090 5.463259 3.782897 2.414274 4.903217 2.791380 1.392962 2.401242 0.000000 8.227769 5.590722 3.772592 6.597939 4.931405 5.010754 2.378706 5.996350 7.253021 6.192011 5.926159 6.432930 8.417933 7.865306 5.112221 5.485548 4.304027 2.792518 5.147780 2.424669 2.419389 1.390170 1.394638 0.000000 7.815907 4.906033 5.082146 7.451368 5.731561 4.304924 1.394886 5.709023 6.858519 5.871034 6.080424 6.531971 8.321518 6.846874 5.156953 5.837790 5.294403 4.274473 5.345228 2.935456 5.015329 2.399488 4.717105 3.541791 0.000000 8.818206 5.916236 6.451437 8.677465 6.869772 5.261802 2.371843 6.273871 7.859469 6.966856 7.223891 7.703499 9.356389 7.631554 6.253756 7.064841 6.349589 5.433764 6.142016 4.047696 6.259548 3.588142 5.962258 4.731537 1.392414 0.000000 6.460067 3.708415 4.271722 6.418986 5.151996 3.499927 2.441934 5.700262 5.655794 4.612804 5.028251 5.277983 7.108452 5.678360 4.323366 4.693582 5.073104 4.247648 5.238954 3.122401 5.017889 2.896933 4.885769 3.930733 1.394022 2.426149 0.000000 8.652415 5.958470 7.058933 8.983752 7.428407 5.517006 3.653409 6.779394 7.826494 7.018320 7.455520 7.815228 9.322190 7.396941 6.604696 7.322103 7.092498 6.370598 6.760855 5.029345 7.302373 4.761419 7.112521 5.936083 2.403782 1.394131 2.792898 0.000000 6.249691 3.797044 5.156498 6.845614 5.878661 3.875085 3.697525 6.244482 5.619632 4.703476 5.364383 5.456004 7.073716 5.365631 4.821451 5.090404 5.975605 5.394274 5.947325 4.317750 6.272774 4.264771 6.241088 5.322470 2.402701 2.790400 1.393217 2.411660 0.000000 7.454471 5.028132 6.511376 8.160834 6.992860 4.911252 4.174619 6.765430 6.795623 6.007483 6.627016 6.808233 8.256888 6.323545 5.976575 6.457051 6.930701 6.357935 6.674207 5.144904 7.313200 5.038905 7.237465 6.188140 2.781454 2.421718 2.422212 1.395976 1.395240 0.000000 3.271717 2.937749 3.405557 4.682706 3.960889 2.637648 5.675528 6.036326 2.182994 1.084471 2.208440 2.186284 3.516363 2.660170 2.683368 2.772549 4.927502 4.937861 5.383051 4.782722 5.588245 5.269953 6.033245 5.885052 5.022571 6.031451 3.705584 5.989036 3.650503 4.937253 0.000000 4.446315 5.112654 3.299288 4.970547 2.409654 3.281428 6.875915 5.681432 2.212364 2.231328 1.081807 2.759015 2.654005 3.516716 2.152471 3.636828 3.822595 4.355863 4.755974 5.080340 4.611034 5.875159 5.504630 6.077920 6.786653 8.008178 5.805689 8.352103 6.280526 7.580460 3.101751 0.000000 2.499756 3.885907 3.084000 2.931400 4.623667 4.801630 7.536045 7.803304 2.895357 2.155849 2.708491 1.087897 2.926916 4.340750 4.015936 2.137333 5.895029 5.960582 6.880647 6.393076 5.964636 6.756953 6.389739 6.768470 7.320549 8.552515 6.139481 8.757293 6.436639 7.803997 3.076979 2.432132 0.000000 3.207719 5.960768 6.005974 6.016206 5.614011 5.327379 9.406927 8.020365 2.153902 3.119251 3.471661 3.451822 1.092561 2.786404 4.760268 4.995494 7.019194 7.659617 7.454471 8.014230 8.147911 8.766404 8.915675 9.202346 8.836731 9.801494 7.552095 9.629936 7.339461 8.464922 3.867573 3.666272 3.380998 0.000000 3.417523 5.737281 4.932289 5.140921 4.678061 5.034745 8.879586 7.620705 2.186454 2.806681 2.714673 2.834070 1.091454 3.495961 4.142977 4.277978 6.129709 6.725246 6.858749 7.315429 6.973367 8.036741 7.757751 8.254752 8.563295 9.697203 7.372439 9.776880 7.488473 8.755045 3.847180 2.400247 2.274044 1.771260 0.000000 4.626344 6.798239 6.055633 6.768970 4.634133 4.868173 9.293485 6.980671 2.143289 3.484437 3.012768 4.143441 1.093547 2.777128 4.104797 5.611980 6.036754 6.951134 6.429581 7.527414 7.466265 8.478938 8.449345 8.915008 8.881533 9.887132 7.741837 9.872191 7.730872 8.858917 4.314128 3.006930 3.853840 1.769560 1.766032 0.000000 4.135474 5.660527 6.253944 7.008791 5.336156 4.118656 8.269354 6.742457 2.141127 3.061858 3.516773 4.167154 2.770890 1.093854 4.152087 5.429340 6.463712 7.084708 6.454856 7.071699 7.952450 7.897306 8.712679 8.686385 7.436164 8.138972 6.195614 7.744747 5.675918 6.554386 3.084913 4.334629 4.666094 2.572613 3.778402 3.116894 0.000000 5.325750 6.549904 6.318399 7.680817 4.308698 3.517687 8.149886 5.470309 2.152943 3.451619 3.085109 4.773179 2.789811 1.093806 3.397533 6.017767 5.393166 6.324794 5.246662 6.526039 7.266493 7.588389 8.248864 8.394247 7.497880 8.248080 6.435092 8.048349 6.181082 7.060463 3.644753 3.813020 5.037325 3.136898 3.793846 2.582776 1.770586 0.000000 4.814089 5.200385 5.434844 6.948116 4.107907 2.483970 6.709075 5.136927 2.177938 2.707065 2.825148 4.155490 3.490845 1.089433 2.848609 5.096441 5.007905 5.573375 4.870851 5.444482 6.592772 6.345367 7.367761 7.258667 5.911267 6.615848 4.789632 6.352616 4.424169 5.315401 2.379145 3.857003 4.761629 3.786413 4.342280 3.780946 1.770294 1.771981 0.000000 8.366334 7.572376 5.058643 8.043869 2.003735 3.767845 5.769475 3.083944 5.675597 5.640888 4.320575 6.474121 6.504141 6.152368 3.263884 6.620397 1.090813 2.145382 2.061500 3.378916 2.630264 4.528463 4.007998 4.792391 6.252672 7.307642 6.103534 8.117420 7.051561 8.005939 5.832262 4.217624 6.385159 7.545718 6.498581 6.393128 7.238060 6.039070 5.892454 0.000000 7.826728 5.845837 4.731719 7.723359 3.538538 2.644582 2.660650 3.112870 5.756422 5.200374 4.714962 6.194455 7.156187 5.759532 3.378089 5.944939 2.772552 2.158050 2.640515 1.081366 3.406741 2.146189 3.872642 3.398732 2.725286 3.609867 2.893269 4.421165 3.853248 4.525873 4.666421 5.320032 6.712255 7.906949 7.426784 7.430776 6.645076 6.080056 4.927853 3.730365 0.000000 8.145508 6.874955 3.883957 6.813750 3.151702 4.754802 5.250623 5.141380 6.360298 5.815796 4.830673 6.134960 7.127998 7.222036 4.153398 5.795082 2.677519 2.155055 4.043108 3.400810 1.083744 3.861009 2.154727 3.402645 6.072150 7.321698 5.986152 8.331370 7.188523 8.278031 6.048788 4.486240 5.968758 8.137891 6.808593 7.307820 8.217730 7.411175 6.980027 2.406582 4.301467 0.000000 8.625481 6.525139 3.872059 6.466466 5.127768 6.028731 4.524142 6.865221 7.717864 6.744280 6.254203 6.715670 8.590692 8.626959 5.695346 5.806797 4.643567 3.397023 5.849149 3.874786 2.149326 3.383256 1.083418 2.147866 5.634195 6.868825 5.793863 8.037895 7.145568 8.164325 6.775146 6.024495 6.714388 9.470997 8.188318 9.021225 9.499180 9.065363 8.252145 4.697840 4.956043 2.481840 0.000000 8.655341 5.747011 4.268504 6.737011 5.965094 5.925279 2.584986 7.013011 8.050421 6.877611 6.780099 6.963438 9.204929 8.683550 6.065578 5.834013 5.385919 3.875211 6.204080 3.398501 3.407862 2.142045 2.165489 1.082974 3.786487 4.857296 4.292079 6.087579 5.650488 6.428360 6.523351 6.928155 7.336387 9.933957 9.001942 9.775092 9.439546 9.284958 8.061487 5.859858 4.280794 4.307765 2.493934 0.000000 9.841684 6.862856 7.171675 9.503691 7.487308 6.055441 2.567731 6.597944 8.805418 7.927206 8.079345 8.651622 10.301029 8.588992 7.020146 7.953165 6.787213 5.801863 6.529768 4.419692 6.560372 3.853178 6.177145 4.905899 2.143214 1.083455 3.400022 2.165787 3.873684 3.411188 7.029748 8.813108 9.457099 10.793162 10.618033 10.793303 9.142282 9.148273 7.568624 7.664360 4.048586 7.631124 7.040376 4.934807 0.000000 5.755961 3.085602 3.194576 5.485559 4.435617 3.070982 2.696405 5.613164 4.990071 3.830208 4.216626 4.382935 6.379734 5.272499 3.641830 3.741205 4.520506 3.675143 4.959497 2.814007 4.296632 2.652345 4.205801 3.456605 2.153360 3.404545 1.081344 3.874228 2.154342 3.403628 3.063035 4.896274 5.177958 6.889977 6.529391 7.047788 5.855485 6.052242 4.521748 5.511298 2.870839 5.197674 5.069878 3.918122 4.288288 0.000000 9.590625 6.940333 8.141637 10.012974 8.396600 6.458674 4.515199 7.442183 8.766984 8.022006 8.460161 8.843464 10.260491 8.227484 7.583926 8.372126 8.001923 7.315396 7.549411 5.959004 8.271647 5.690900 8.069703 6.861494 3.384529 2.145137 3.876929 1.084043 3.396654 2.155246 6.978200 9.379502 9.801021 10.529066 10.763024 10.783482 8.522312 8.837539 7.166794 9.010780 5.298480 9.306726 8.989417 6.960511 2.490238 4.958250 0.000000 5.309450 3.255970 4.988726 6.321572 5.811173 3.774332 4.578947 6.556142 4.898838 4.001788 4.880462 4.735873 6.293161 4.637775 4.606633 4.554397 6.167288 5.749591 6.211523 4.864649 6.597419 4.939981 6.662863 5.897125 3.383300 3.874391 2.143053 3.396453 1.084007 2.154101 2.921747 5.828988 5.765887 6.451304 6.742247 7.009700 4.813271 5.547167 3.786979 7.238717 4.439220 7.417791 7.528438 6.269838 4.957627 2.472552 4.296403 0.000000 7.589520 5.473255 7.282656 8.667051 7.700310 5.518026 5.258116 7.418263 7.070707 6.394213 7.125651 7.208604 8.479515 6.437730 6.589612 6.989270 7.743997 7.294575 7.409523 6.131132 8.287552 6.100790 8.264247 7.246483 3.865066 3.403595 3.403246 2.155734 2.154599 1.083622 5.311749 8.127525 8.241510 8.561239 9.060504 9.080492 6.503762 7.176307 5.458380 8.830041 5.452572 9.220388 9.189196 7.485720 4.309496 4.298398 2.486751 2.484568 0.000000 C22H19Br4NO3 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9072,.372,1.2995;1.396,-2.0427,.6427;.3398,-.2357,-1.7855;3.3695,-1.2776,-1.7974;-1.5852,2.9923,-.8197;-1.6988,1.8036,1.1046;-3.9629,-2.0764,-.3434;-4.6352,3.4852,.7394;1.3237,2.7506,1.4297;1.2445,1.354,.8774;.4352,2.4696,.2154;2.3369,.6931,.0853;2.5275,3.6312,1.1525;.6999,2.9889,2.7902;-1.0328,2.3691,.2655;1.9156,-.6155,-.6247;-2.9788,2.7212,-1.1427;-3.1503,1.2876,-1.6056;-3.8831,3.1261,-.0586;-3.5644,.2812,-.7372;-2.7777,.978,-2.9182;-3.5605,-1.0399,-1.1778;-2.8112,-.3457,-3.3509;-3.1926,-1.3647,-2.4785;-3.4986,-2.1048,.9716;-4.3464,-2.6697,1.9207;-2.2285,-1.6492,1.3216;-3.9153,-2.774,3.2424;-1.8148,-1.7489,2.6482;-2.6521,-2.3096,3.6132;.6545,.6734,1.4814;.8183,2.8505,-.7218;2.7373,1.3569,-.6779;3.2997,3.4626,1.9068;2.964,3.4557,.1676;2.2266,4.6812,1.2035;1.4479,2.8039,3.5666;.3708,4.0284,2.877;-.1546,2.3389,2.9752;-3.1714,3.401,-1.9738;-3.8517,.5077,.2804;-2.4572,1.7664,-3.5892;-2.5245,-.5895,-4.3669;-3.1983,-2.4015,-2.7913;-5.3269,-3.0173,1.618;-1.5768,-1.2187,.5737;-4.5738,-3.2124,3.9836;-.8313,-1.3868,2.9252;-2.3237,-2.3841,4.6432; 0.1256941 0.0736745 0.0697170 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= 878 RedAO= T EigKep= 1.14D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 8.79D-07 NBFU= 876 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= 886 885 886 886 886 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -11427.1167353847 -11427.1167353842 0.000000000491 -11427.1167354 2 1.140993087257e+04 -3.922660850742e+04 1.039681893959e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322925866 LenY= 11322085894 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. 15177 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= 740000000 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= 1.15D-13 1.00D-09 XBig12= 4.10D+02 4.98D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.15D-13 1.00D-09 XBig12= 8.21D+01 1.02D+00. 147 vectors produced by pass 2 Test12= 1.15D-13 1.00D-09 XBig12= 2.26D+00 1.11D-01. 147 vectors produced by pass 3 Test12= 1.15D-13 1.00D-09 XBig12= 2.72D-02 1.66D-02. 147 vectors produced by pass 4 Test12= 1.15D-13 1.00D-09 XBig12= 1.44D-04 1.21D-03. 140 vectors produced by pass 5 Test12= 1.15D-13 1.00D-09 XBig12= 2.86D-07 5.23D-05. 72 vectors produced by pass 6 Test12= 1.15D-13 1.00D-09 XBig12= 4.93D-10 2.03D-06. 3 vectors produced by pass 7 Test12= 1.15D-13 1.00D-09 XBig12= 8.64D-13 6.03D-08. 3 vectors produced by pass 8 Test12= 1.15D-13 1.00D-09 XBig12= 1.92D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 953 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 494.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 503.407 12.223 453.741 0.045 -12.620 526.872 556.374 12.460 498.944 -4.137 -25.764 597.695 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT130955.300S Fri Sep 6 23:38:01 2024 -482.85143 -482.85130 -482.85063 -482.83113 -62.50417 -62.50412 -62.50341 -62.48404 -56.32496 -56.32486 -56.32416 -56.32040 -56.32039 -56.32033 -56.32030 -56.31968 -56.31960 -56.30450 -56.30041 -56.30037 -19.19255 -19.17398 -19.13434 -14.33519 -10.35720 -10.32636 -10.29212 -10.27383 -10.24909 -10.24413 -10.23625 -10.21319 -10.21001 -10.20869 -10.20318 -10.19001 -10.18821 -10.18697 -10.18619 -10.18101 -10.18038 -10.17931 -10.17814 -10.17435 -10.16251 -10.15951 -8.71377 -8.71376 -8.71297 -8.69359 -6.54634 -6.54621 -6.54545 -6.53169 -6.53155 -6.53138 -6.53138 -6.53086 -6.53060 -6.52518 -6.51190 -6.51176 -2.65690 -2.65682 -2.65605 -2.65286 -2.65284 -2.65271 -2.65260 -2.65205 -2.65184 -2.64109 -2.64109 -2.64099 -2.64098 -2.64027 -2.64026 -2.63595 -2.63229 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0.89142 0.89622 0.89879 0.90677 0.90752 0.91599 0.92109 0.93138 0.93319 0.94172 0.94495 0.94614 0.95279 0.95329 0.95696 0.96100 0.97250 0.97815 0.98422 0.99013 0.99607 1.00282 1.01135 1.01884 1.02173 1.03382 1.04202 1.04674 1.04884 1.05232 1.06116 1.06665 1.07070 1.08080 1.08249 1.08505 1.09106 1.09617 1.10086 1.11435 1.11804 1.12113 1.12660 1.13618 1.13843 1.14612 1.15394 1.16162 1.17446 1.18760 1.19533 1.19964 1.20147 1.22262 1.23616 1.25103 1.27114 1.29061 1.29740 1.30245 1.31631 1.32584 1.32924 1.34056 1.34807 1.35684 1.36632 1.37073 1.38402 1.40189 1.40954 1.41387 1.41645 1.43114 1.44640 1.45613 1.46133 1.46988 1.48602 1.49879 1.50884 1.51097 1.51695 1.52473 1.52808 1.52909 1.53459 1.53880 1.54875 1.55038 1.55637 1.56689 1.57273 1.57693 1.58359 1.58808 1.58996 1.59493 1.61159 1.61799 1.62644 1.62882 1.63440 1.64000 1.64540 1.65395 1.66470 1.66944 1.67140 1.67471 1.67816 1.69109 1.69596 1.70044 1.70306 1.71314 1.71547 1.72448 1.72662 1.73595 1.74041 1.74755 1.75032 1.75406 1.76158 1.76395 1.78212 1.78920 1.79322 1.79894 1.80806 1.81296 1.82512 1.83521 1.84300 1.84995 1.85778 1.86878 1.89056 1.89405 1.91018 1.91367 1.91519 1.92266 1.92626 1.93295 1.93878 1.94148 1.95359 1.96353 1.96496 1.97922 1.97989 1.98454 1.98926 1.99419 2.00179 2.01358 2.01840 2.02324 2.03137 2.03530 2.04393 2.04680 2.04789 2.05153 2.05496 2.06228 2.06893 2.07563 2.08770 2.09020 2.09973 2.10374 2.10653 2.11832 2.12293 2.13034 2.13779 2.14786 2.14966 2.16115 2.18143 2.18626 2.19975 2.20475 2.21306 2.22462 2.24043 2.24823 2.25871 2.27774 2.28207 2.29497 2.30401 2.32528 2.33436 2.33604 2.34299 2.35107 2.36964 2.38649 2.40543 2.41375 2.41710 2.42250 2.44271 2.46423 2.47357 2.48294 2.49092 2.50817 2.51310 2.52049 2.52177 2.54010 2.55674 2.56632 2.57126 2.57676 2.60398 2.62176 2.62912 2.64176 2.64675 2.65398 2.65854 2.66995 2.68447 2.69619 2.69917 2.70836 2.72392 2.73259 2.74256 2.74643 2.75078 2.75290 2.76481 2.77095 2.77329 2.77526 2.77853 2.78295 2.79213 2.80213 2.80424 2.81686 2.82007 2.82597 2.83444 2.84051 2.84564 2.85553 2.86555 2.87550 2.88117 2.88733 2.89177 2.90508 2.91503 2.92377 2.93153 2.93843 2.94391 2.95417 2.96012 2.96457 2.97360 2.98544 3.00022 3.00715 3.02159 3.04794 3.06362 3.06674 3.07007 3.07772 3.09348 3.09927 3.11302 3.12088 3.12862 3.13644 3.15135 3.16906 3.18410 3.19727 3.21299 3.22090 3.23564 3.25476 3.26090 3.26934 3.31993 3.34288 3.36568 3.37437 3.38078 3.40367 3.40757 3.44645 3.45692 3.53463 3.53740 3.55721 3.58542 3.61681 3.62547 3.64500 3.64983 3.68444 3.69820 3.70633 3.71919 3.73911 3.80176 3.83158 3.84608 3.85072 3.85773 3.91833 4.00125 4.00534 4.01618 4.02237 4.03722 4.09486 4.11249 4.12857 4.14197 4.14681 4.15142 4.16195 4.17124 4.17613 4.18148 4.18441 4.19259 4.20260 4.20817 4.22602 4.23245 4.24239 4.25396 4.26470 4.28882 4.31120 4.32819 4.34379 4.35190 4.36547 4.37914 4.42019 4.52067 4.54310 4.55523 4.56401 4.56935 4.59153 4.63634 4.84265 4.85052 5.12823 5.14712 5.18766 5.33351 5.39402 5.44229 5.64079 5.86796 5.92131 6.75901 6.82472 6.86974 6.89865 7.58800 7.59755 7.60727 7.62459 7.65032 7.67660 7.69681 7.72521 7.74384 7.77236 7.83194 7.87446 23.46741 23.60432 23.63418 23.75662 23.77365 23.81726 23.86499 23.87137 23.94045 23.95501 23.96764 23.98328 23.99108 24.00121 24.01052 24.07372 24.07630 24.09110 24.10256 24.18147 24.19559 24.33217 35.87449 48.02161 48.06958 48.11384 48.13858 49.92374 49.98155 50.03029 289.78474 289.79413 289.80503 289.81826 289.84713 289.87302 289.89113 289.92611 289.95349 289.98251 290.02612 290.090241020 .839181020 .898111020 .950591020 .98677 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 Br Br O O O N C 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 H H -0.069820 0.013188 -0.133765 0.133537 0.148164 -0.212214 -0.002769 -0.367832 0.694215 -0.299673 -0.400363 -0.324749 -0.387973 -0.565299 -0.349483 -0.130556 -0.043437 0.758744 -0.062079 0.353706 0.172523 -1.313621 -0.263818 -0.134700 -1.188899 -0.492761 1.249635 -0.209260 0.314432 -0.503900 0.248556 0.230538 0.271471 0.180952 0.163430 0.175297 0.170651 0.166253 0.162281 0.261120 0.206144 0.168500 0.180632 0.172572 0.167578 0.175941 0.170500 0.182525 0.163886 -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 Br Br Br Br O O O N C C C C C C C C C C C C C C C C C C C C C C -0.069820 0.013188 -0.133765 0.133537 0.148164 -0.212214 -0.002769 -0.367832 0.694215 -0.051117 -0.169825 -0.053278 0.131705 -0.066115 -0.349483 -0.130556 0.217683 0.758744 -0.062079 0.559850 0.341023 -1.313621 -0.083186 0.037873 -1.188899 -0.325183 1.425577 -0.038760 0.496956 -0.340014 -0.00000 1.62843584e+00 9.93869848e-01 -1.74800729e+00 5.03407278e+02 1.22230378e+01 4.53741357e+02 4.49317894e-02 -1.26195965e+01 5.26871845e+02 -7.9395 -4.6789 -2.7566 -0.0072 0.0026 0.0082 14.3771 22.8440 29.8007 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.5363 22.8189 29.7861 34.0790 36.5543 49.1830 55.4741 67.1212 73.7722 83.7662 99.1887 103.6699 108.6649 109.4773 134.1924 143.1109 148.0924 159.0312 164.6925 183.6382 184.4898 197.5298 207.2955 215.4669 221.6446 235.1865 242.3382 258.2572 271.9112 316.2300 325.3832 346.2359 350.7002 372.5048 414.9420 419.4092 426.5586 434.1374 449.1547 465.1539 472.8201 502.9728 559.6547 568.0695 582.6717 590.3832 608.6764 629.3749 637.3124 655.0561 671.8122 673.9287 701.7347 706.6871 708.4375 738.3476 772.5032 781.6895 797.2928 826.3460 841.3901 855.4887 862.2590 880.9354 916.0696 919.7337 927.1662 938.8663 964.3228 969.4725 985.5473 988.2266 996.2673 1001.4744 1005.2188 1006.9975 1013.8421 1015.5296 1018.8979 1042.1492 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Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H19Br4NO3)] 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8491,-.8248,.1692;1.4805,1.8023,.4076;-.6102,-.2457,1.7159;2.2196,.2412,3.1372;-2.2115,-2.8402,-.6846;-1.4377,-1.29,-2.1431;-3.7936,2.5511,-.7386;-4.3854,-2.4853,-3.3538;1.3719,-2.654,-1.5238;1.1803,-1.4029,-.7115;.0888,-2.4736,-.7089;1.9002,-1.1091,.5743;2.2864,-3.7641,-1.0412;1.3426,-2.5063,-3.0318;-1.2181,-2.1165,-1.2851;1.3264,.0838,1.3752;-3.5904,-2.4056,-.8577;-3.8265,-1.0852,-.1506;-4.0004,-2.4261,-2.2677;-3.7715,.1297,-.8285;-4.0007,-1.1116,1.2374;-3.8476,1.316,-.1031;-4.1074,.0851,1.9423;-4.0201,1.3074,1.2763;-2.8316,2.7616,-1.7265;-3.1716,3.6405,-2.7516;-1.5681,2.1754,-1.6707;-2.2313,3.9312,-3.7389;-.6419,2.4657,-2.6702;-.9662,3.3418,-3.7064;.9424,-.5251,-1.3023;.0251,-3.0933,.1755;1.9018,-1.9701,1.2393;3.3098,-3.5826,-1.3777;2.294,-3.8654,.0455;1.9537,-4.716,-1.4644;2.3544,-2.3005,-3.3931;.9998,-3.4361,-3.4948;.6906,-1.6967,-3.3576;-4.157,-3.1945,-.3612;-3.634,.163,-1.9006;-4.0436,-2.0609,1.7586;-4.2435,.069,3.017;-4.0743,2.2465,1.813;-4.1607,4.0826,-2.7667;-1.3139,1.4998,-.8655;-2.4938,4.6142,-4.5387;.3382,2.0039,-2.6347;-.2408,3.5631,-4.4804; 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 Tralomethrin CONF15 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 79 79 16 16 16 14 12 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 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 0 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 1 1 24.5000000 24.5000000 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 916 A 878 A 878 1464 916 161 161 5992.8103802715 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 -0.0802283147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.545234 0.000000 4.755299 3.205721 0.000000 3.549758 3.230195 3.203874 0.000000 6.443843 6.031378 3.880526 6.613359 0.000000 5.789169 4.958323 4.082546 6.603228 2.264759 0.000000 8.404337 5.448962 4.897020 7.517749 5.618984 4.719918 0.000000 9.109212 8.181783 6.705979 9.653688 3.460688 3.403456 5.705754 0.000000 3.514165 4.858068 4.497109 5.552118 3.685078 3.183995 7.375130 6.043516 0.000000 2.869237 3.408198 3.230631 4.312268 3.683937 2.986052 6.354161 6.255499 1.503936 0.000000 4.198814 4.633223 3.366235 5.167486 2.329487 2.405835 6.349955 5.197540 1.530679 1.528997 0.000000 2.010744 2.946256 2.889819 2.914485 4.635548 4.308006 6.895032 7.538798 2.658502 1.502563 2.605684 0.000000 3.542187 5.808016 5.326409 5.788457 4.605615 4.604751 8.771527 7.176070 1.517030 2.628149 2.570044 3.131705 0.000000 4.399651 5.514805 5.609302 6.809912 4.272333 3.162213 7.564276 5.737161 1.515473 2.574454 2.639903 3.907262 2.536668 0.000000 5.427753 5.050218 3.588209 6.077268 1.367970 1.211385 5.358998 3.801015 2.655905 2.567220 1.472228 3.767756 3.880092 3.124136 0.000000 2.940101 1.978183 1.993683 1.981780 5.030858 4.680386 6.063838 7.847828 3.987695 2.566266 3.523513 1.547229 4.644002 5.111802 4.288655 0.000000 7.674657 6.709813 4.491107 7.531297 1.456061 2.744241 4.962337 2.620910 5.012947 4.877144 3.682816 5.820518 6.034515 5.391826 2.427785 5.946194 0.000000 7.686705 6.067430 3.812258 7.008872 2.444037 3.117379 3.683728 3.540196 5.600861 5.048124 4.191485 5.772482 6.733220 6.086086 3.025599 5.499687 1.516257 0.000000 8.373676 7.421416 5.667179 8.661188 2.424412 2.805969 5.210957 1.153824 5.428324 5.505337 4.376489 6.680491 6.543521 5.397981 2.966931 6.924220 1.468613 2.512035 0.000000 7.744717 5.648837 4.075355 7.185564 3.357766 3.031556 2.423239 3.686787 5.889538 5.184883 4.657582 5.972528 7.204451 6.160974 3.431276 5.553958 2.541902 1.392279 2.942085 0.000000 7.927376 6.262857 3.531924 6.643134 3.143777 4.246005 4.166946 4.807727 6.234399 5.543097 4.729355 5.938094 7.194071 6.980147 3.887886 5.461285 2.496394 1.399189 3.743506 2.421012 0.000000 7.993555 5.374585 4.028422 6.961707 4.504364 4.093992 1.390104 5.030579 6.709874 5.748270 5.497558 6.275178 8.019522 7.080004 4.482583 5.520274 3.806035 2.401779 4.325802 1.392626 2.777362 0.000000 8.202302 6.043894 3.520106 6.440707 4.364887 5.070333 3.656069 5.893433 7.038357 6.100509 5.584189 6.276087 8.037236 7.820446 4.859090 5.463259 3.782897 2.414274 4.903217 2.791380 1.392962 2.401242 0.000000 8.227769 5.590722 3.772592 6.597939 4.931405 5.010754 2.378706 5.996350 7.253021 6.192011 5.926159 6.432930 8.417933 7.865306 5.112221 5.485548 4.304027 2.792518 5.147780 2.424669 2.419389 1.390170 1.394638 0.000000 7.815907 4.906033 5.082146 7.451368 5.731561 4.304924 1.394886 5.709023 6.858519 5.871034 6.080424 6.531971 8.321518 6.846874 5.156953 5.837790 5.294403 4.274473 5.345228 2.935456 5.015329 2.399488 4.717105 3.541791 0.000000 8.818206 5.916236 6.451437 8.677465 6.869772 5.261802 2.371843 6.273871 7.859469 6.966856 7.223891 7.703499 9.356389 7.631554 6.253756 7.064841 6.349589 5.433764 6.142016 4.047696 6.259548 3.588142 5.962258 4.731537 1.392414 0.000000 6.460067 3.708415 4.271722 6.418986 5.151996 3.499927 2.441934 5.700262 5.655794 4.612804 5.028251 5.277983 7.108452 5.678360 4.323366 4.693582 5.073104 4.247648 5.238954 3.122401 5.017889 2.896933 4.885769 3.930733 1.394022 2.426149 0.000000 8.652415 5.958470 7.058933 8.983752 7.428407 5.517006 3.653409 6.779394 7.826494 7.018320 7.455520 7.815228 9.322190 7.396941 6.604696 7.322103 7.092498 6.370598 6.760855 5.029345 7.302373 4.761419 7.112521 5.936083 2.403782 1.394131 2.792898 0.000000 6.249691 3.797044 5.156498 6.845614 5.878661 3.875085 3.697525 6.244482 5.619632 4.703476 5.364383 5.456004 7.073716 5.365631 4.821451 5.090404 5.975605 5.394274 5.947325 4.317750 6.272774 4.264771 6.241088 5.322470 2.402701 2.790400 1.393217 2.411660 0.000000 7.454471 5.028132 6.511376 8.160834 6.992860 4.911252 4.174619 6.765430 6.795623 6.007483 6.627016 6.808233 8.256888 6.323545 5.976575 6.457051 6.930701 6.357935 6.674207 5.144904 7.313200 5.038905 7.237465 6.188140 2.781454 2.421718 2.422212 1.395976 1.395240 0.000000 3.271717 2.937749 3.405557 4.682706 3.960889 2.637648 5.675528 6.036326 2.182994 1.084471 2.208440 2.186284 3.516363 2.660170 2.683368 2.772549 4.927502 4.937861 5.383051 4.782722 5.588245 5.269953 6.033245 5.885052 5.022571 6.031451 3.705584 5.989036 3.650503 4.937253 0.000000 4.446315 5.112654 3.299288 4.970547 2.409654 3.281428 6.875915 5.681432 2.212364 2.231328 1.081807 2.759015 2.654005 3.516716 2.152471 3.636828 3.822595 4.355863 4.755974 5.080340 4.611034 5.875159 5.504630 6.077920 6.786653 8.008178 5.805689 8.352103 6.280526 7.580460 3.101751 0.000000 2.499756 3.885907 3.084000 2.931400 4.623667 4.801630 7.536045 7.803304 2.895357 2.155849 2.708491 1.087897 2.926916 4.340750 4.015936 2.137333 5.895029 5.960582 6.880647 6.393076 5.964636 6.756953 6.389739 6.768470 7.320549 8.552515 6.139481 8.757293 6.436639 7.803997 3.076979 2.432132 0.000000 3.207719 5.960768 6.005974 6.016206 5.614011 5.327379 9.406927 8.020365 2.153902 3.119251 3.471661 3.451822 1.092561 2.786404 4.760268 4.995494 7.019194 7.659617 7.454471 8.014230 8.147911 8.766404 8.915675 9.202346 8.836731 9.801494 7.552095 9.629936 7.339461 8.464922 3.867573 3.666272 3.380998 0.000000 3.417523 5.737281 4.932289 5.140921 4.678061 5.034745 8.879586 7.620705 2.186454 2.806681 2.714673 2.834070 1.091454 3.495961 4.142977 4.277978 6.129709 6.725246 6.858749 7.315429 6.973367 8.036741 7.757751 8.254752 8.563295 9.697203 7.372439 9.776880 7.488473 8.755045 3.847180 2.400247 2.274044 1.771260 0.000000 4.626344 6.798239 6.055633 6.768970 4.634133 4.868173 9.293485 6.980671 2.143289 3.484437 3.012768 4.143441 1.093547 2.777128 4.104797 5.611980 6.036754 6.951134 6.429581 7.527414 7.466265 8.478938 8.449345 8.915008 8.881533 9.887132 7.741837 9.872191 7.730872 8.858917 4.314128 3.006930 3.853840 1.769560 1.766032 0.000000 4.135474 5.660527 6.253944 7.008791 5.336156 4.118656 8.269354 6.742457 2.141127 3.061858 3.516773 4.167154 2.770890 1.093854 4.152087 5.429340 6.463712 7.084708 6.454856 7.071699 7.952450 7.897306 8.712679 8.686385 7.436164 8.138972 6.195614 7.744747 5.675918 6.554386 3.084913 4.334629 4.666094 2.572613 3.778402 3.116894 0.000000 5.325750 6.549904 6.318399 7.680817 4.308698 3.517687 8.149886 5.470309 2.152943 3.451619 3.085109 4.773179 2.789811 1.093806 3.397533 6.017767 5.393166 6.324794 5.246662 6.526039 7.266493 7.588389 8.248864 8.394247 7.497880 8.248080 6.435092 8.048349 6.181082 7.060463 3.644753 3.813020 5.037325 3.136898 3.793846 2.582776 1.770586 0.000000 4.814089 5.200385 5.434844 6.948116 4.107907 2.483970 6.709075 5.136927 2.177938 2.707065 2.825148 4.155490 3.490845 1.089433 2.848609 5.096441 5.007905 5.573375 4.870851 5.444482 6.592772 6.345367 7.367761 7.258667 5.911267 6.615848 4.789632 6.352616 4.424169 5.315401 2.379145 3.857003 4.761629 3.786413 4.342280 3.780946 1.770294 1.771981 0.000000 8.366334 7.572376 5.058643 8.043869 2.003735 3.767845 5.769475 3.083944 5.675597 5.640888 4.320575 6.474121 6.504141 6.152368 3.263884 6.620397 1.090813 2.145382 2.061500 3.378916 2.630264 4.528463 4.007998 4.792391 6.252672 7.307642 6.103534 8.117420 7.051561 8.005939 5.832262 4.217624 6.385159 7.545718 6.498581 6.393128 7.238060 6.039070 5.892454 0.000000 7.826728 5.845837 4.731719 7.723359 3.538538 2.644582 2.660650 3.112870 5.756422 5.200374 4.714962 6.194455 7.156187 5.759532 3.378089 5.944939 2.772552 2.158050 2.640515 1.081366 3.406741 2.146189 3.872642 3.398732 2.725286 3.609867 2.893269 4.421165 3.853248 4.525873 4.666421 5.320032 6.712255 7.906949 7.426784 7.430776 6.645076 6.080056 4.927853 3.730365 0.000000 8.145508 6.874955 3.883957 6.813750 3.151702 4.754802 5.250623 5.141380 6.360298 5.815796 4.830673 6.134960 7.127998 7.222036 4.153398 5.795082 2.677519 2.155055 4.043108 3.400810 1.083744 3.861009 2.154727 3.402645 6.072150 7.321698 5.986152 8.331370 7.188523 8.278031 6.048788 4.486240 5.968758 8.137891 6.808593 7.307820 8.217730 7.411175 6.980027 2.406582 4.301467 0.000000 8.625481 6.525139 3.872059 6.466466 5.127768 6.028731 4.524142 6.865221 7.717864 6.744280 6.254203 6.715670 8.590692 8.626959 5.695346 5.806797 4.643567 3.397023 5.849149 3.874786 2.149326 3.383256 1.083418 2.147866 5.634195 6.868825 5.793863 8.037895 7.145568 8.164325 6.775146 6.024495 6.714388 9.470997 8.188318 9.021225 9.499180 9.065363 8.252145 4.697840 4.956043 2.481840 0.000000 8.655341 5.747011 4.268504 6.737011 5.965094 5.925279 2.584986 7.013011 8.050421 6.877611 6.780099 6.963438 9.204929 8.683550 6.065578 5.834013 5.385919 3.875211 6.204080 3.398501 3.407862 2.142045 2.165489 1.082974 3.786487 4.857296 4.292079 6.087579 5.650488 6.428360 6.523351 6.928155 7.336387 9.933957 9.001942 9.775092 9.439546 9.284958 8.061487 5.859858 4.280794 4.307765 2.493934 0.000000 9.841684 6.862856 7.171675 9.503691 7.487308 6.055441 2.567731 6.597944 8.805418 7.927206 8.079345 8.651622 10.301029 8.588992 7.020146 7.953165 6.787213 5.801863 6.529768 4.419692 6.560372 3.853178 6.177145 4.905899 2.143214 1.083455 3.400022 2.165787 3.873684 3.411188 7.029748 8.813108 9.457099 10.793162 10.618033 10.793303 9.142282 9.148273 7.568624 7.664360 4.048586 7.631124 7.040376 4.934807 0.000000 5.755961 3.085602 3.194576 5.485559 4.435617 3.070982 2.696405 5.613164 4.990071 3.830208 4.216626 4.382935 6.379734 5.272499 3.641830 3.741205 4.520506 3.675143 4.959497 2.814007 4.296632 2.652345 4.205801 3.456605 2.153360 3.404545 1.081344 3.874228 2.154342 3.403628 3.063035 4.896274 5.177958 6.889977 6.529391 7.047788 5.855485 6.052242 4.521748 5.511298 2.870839 5.197674 5.069878 3.918122 4.288288 0.000000 9.590625 6.940333 8.141637 10.012974 8.396600 6.458674 4.515199 7.442183 8.766984 8.022006 8.460161 8.843464 10.260491 8.227484 7.583926 8.372126 8.001923 7.315396 7.549411 5.959004 8.271647 5.690900 8.069703 6.861494 3.384529 2.145137 3.876929 1.084043 3.396654 2.155246 6.978200 9.379502 9.801021 10.529066 10.763024 10.783482 8.522312 8.837539 7.166794 9.010780 5.298480 9.306726 8.989417 6.960511 2.490238 4.958250 0.000000 5.309450 3.255970 4.988726 6.321572 5.811173 3.774332 4.578947 6.556142 4.898838 4.001788 4.880462 4.735873 6.293161 4.637775 4.606633 4.554397 6.167288 5.749591 6.211523 4.864649 6.597419 4.939981 6.662863 5.897125 3.383300 3.874391 2.143053 3.396453 1.084007 2.154101 2.921747 5.828988 5.765887 6.451304 6.742247 7.009700 4.813271 5.547167 3.786979 7.238717 4.439220 7.417791 7.528438 6.269838 4.957627 2.472552 4.296403 0.000000 7.589520 5.473255 7.282656 8.667051 7.700310 5.518026 5.258116 7.418263 7.070707 6.394213 7.125651 7.208604 8.479515 6.437730 6.589612 6.989270 7.743997 7.294575 7.409523 6.131132 8.287552 6.100790 8.264247 7.246483 3.865066 3.403595 3.403246 2.155734 2.154599 1.083622 5.311749 8.127525 8.241510 8.561239 9.060504 9.080492 6.503762 7.176307 5.458380 8.830041 5.452572 9.220388 9.189196 7.485720 4.309496 4.298398 2.486751 2.484568 0.000000 C22H19Br4NO3 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9072,.372,1.2995;1.396,-2.0427,.6427;.3398,-.2357,-1.7855;3.3695,-1.2776,-1.7974;-1.5852,2.9923,-.8197;-1.6988,1.8036,1.1046;-3.9629,-2.0764,-.3434;-4.6352,3.4852,.7394;1.3237,2.7506,1.4297;1.2445,1.354,.8774;.4352,2.4696,.2154;2.3369,.6931,.0853;2.5275,3.6312,1.1525;.6999,2.9889,2.7902;-1.0328,2.3691,.2655;1.9156,-.6155,-.6247;-2.9788,2.7212,-1.1427;-3.1503,1.2876,-1.6056;-3.8831,3.1261,-.0586;-3.5644,.2812,-.7372;-2.7777,.978,-2.9182;-3.5605,-1.0399,-1.1778;-2.8112,-.3457,-3.3509;-3.1926,-1.3647,-2.4785;-3.4986,-2.1048,.9716;-4.3464,-2.6697,1.9207;-2.2285,-1.6492,1.3216;-3.9153,-2.774,3.2424;-1.8148,-1.7489,2.6482;-2.6521,-2.3096,3.6132;.6545,.6734,1.4814;.8183,2.8505,-.7218;2.7373,1.3569,-.6779;3.2997,3.4626,1.9068;2.964,3.4557,.1676;2.2266,4.6812,1.2035;1.4479,2.8039,3.5666;.3708,4.0284,2.877;-.1546,2.3389,2.9752;-3.1714,3.401,-1.9738;-3.8517,.5077,.2804;-2.4572,1.7664,-3.5892;-2.5245,-.5895,-4.3669;-3.1983,-2.4015,-2.7913;-5.3269,-3.0173,1.618;-1.5768,-1.2187,.5737;-4.5738,-3.2124,3.9836;-.8313,-1.3868,2.9252;-2.3237,-2.3841,4.6432; 0.1256941 0.0736745 0.0697170 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= 878 RedAO= T EigKep= 1.14D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 8.79D-07 NBFU= 876 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= 886 885 886 886 886 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -11427.1167353839 -11427.1167353837 0.000000000167 -11427.1167354 2 1.140993087249e+04 -3.922660850758e+04 1.039681893982e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322925866 LenY= 11322085894 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. PT1398.900S Fri Sep 6 23:40:58 2024 -482.85143 -482.85130 -482.85063 -482.83113 -62.50417 -62.50412 -62.50341 -62.48404 -56.32496 -56.32486 -56.32416 -56.32040 -56.32039 -56.32033 -56.32030 -56.31968 -56.31960 -56.30450 -56.30041 -56.30037 -19.19255 -19.17398 -19.13434 -14.33519 -10.35720 -10.32636 -10.29212 -10.27383 -10.24909 -10.24413 -10.23625 -10.21319 -10.21001 -10.20869 -10.20318 -10.19001 -10.18821 -10.18697 -10.18619 -10.18101 -10.18038 -10.17931 -10.17814 -10.17435 -10.16251 -10.15951 -8.71377 -8.71376 -8.71297 -8.69359 -6.54634 -6.54621 -6.54545 -6.53169 -6.53155 -6.53138 -6.53138 -6.53086 -6.53060 -6.52518 -6.51190 -6.51176 -2.65690 -2.65682 -2.65605 -2.65286 -2.65284 -2.65271 -2.65260 -2.65205 -2.65184 -2.64109 -2.64109 -2.64099 -2.64098 -2.64027 -2.64026 -2.63595 -2.63229 -2.63217 -2.62164 -2.62163 -1.12985 -1.08816 -1.04702 -0.93512 -0.91726 -0.88808 -0.88241 -0.86263 -0.81886 -0.81124 -0.79298 -0.79150 -0.77342 -0.75886 -0.75636 -0.74745 -0.73604 -0.72072 -0.69561 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0.13174 0.13506 0.13568 0.13796 0.13928 0.14150 0.14243 0.14592 0.14665 0.15025 0.15388 0.15660 0.15807 0.15978 0.16305 0.16396 0.16591 0.16919 0.17452 0.17708 0.17783 0.17910 0.18328 0.18452 0.18628 0.18917 0.19140 0.19371 0.19520 0.19607 0.19720 0.20058 0.20416 0.20690 0.20767 0.21050 0.21216 0.21313 0.21631 0.21846 0.21989 0.22196 0.22513 0.22588 0.22688 0.22853 0.23298 0.23525 0.23849 0.23909 0.24074 0.24308 0.24373 0.24574 0.24626 0.24754 0.25319 0.25398 0.25675 0.25810 0.26172 0.26423 0.26475 0.26883 0.27067 0.27257 0.27472 0.27626 0.27907 0.27983 0.28245 0.28655 0.28982 0.29517 0.29780 0.29924 0.30289 0.30727 0.30835 0.30904 0.31015 0.31388 0.31732 0.32034 0.32315 0.32733 0.32792 0.32966 0.33468 0.34048 0.34322 0.34422 0.34781 0.35282 0.35499 0.35594 0.35792 0.36394 0.36493 0.37275 0.37628 0.37873 0.38261 0.38510 0.38893 0.39321 0.39403 0.39924 0.40608 0.41174 0.41346 0.42030 0.42907 0.43134 0.43294 0.43833 0.44232 0.44794 0.44969 0.45268 0.45710 0.46550 0.46796 0.47009 0.47213 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1.03382 1.04202 1.04674 1.04884 1.05232 1.06116 1.06665 1.07070 1.08080 1.08249 1.08505 1.09106 1.09617 1.10086 1.11435 1.11804 1.12113 1.12660 1.13618 1.13843 1.14612 1.15394 1.16162 1.17446 1.18760 1.19533 1.19964 1.20147 1.22262 1.23616 1.25103 1.27114 1.29061 1.29740 1.30245 1.31631 1.32584 1.32924 1.34056 1.34807 1.35684 1.36632 1.37073 1.38402 1.40189 1.40954 1.41387 1.41645 1.43114 1.44640 1.45613 1.46133 1.46988 1.48602 1.49879 1.50884 1.51097 1.51695 1.52473 1.52808 1.52909 1.53459 1.53880 1.54875 1.55038 1.55637 1.56689 1.57273 1.57693 1.58359 1.58808 1.58996 1.59493 1.61159 1.61799 1.62644 1.62882 1.63440 1.64000 1.64540 1.65395 1.66470 1.66944 1.67140 1.67471 1.67816 1.69109 1.69596 1.70044 1.70306 1.71314 1.71547 1.72448 1.72662 1.73595 1.74041 1.74755 1.75032 1.75406 1.76158 1.76395 1.78212 1.78920 1.79322 1.79894 1.80806 1.81296 1.82512 1.83521 1.84300 1.84995 1.85778 1.86878 1.89056 1.89405 1.91018 1.91367 1.91519 1.92266 1.92626 1.93295 1.93878 1.94148 1.95359 1.96353 1.96496 1.97922 1.97989 1.98454 1.98926 1.99419 2.00179 2.01358 2.01840 2.02324 2.03137 2.03530 2.04393 2.04680 2.04789 2.05153 2.05496 2.06228 2.06893 2.07563 2.08770 2.09020 2.09973 2.10374 2.10653 2.11832 2.12293 2.13034 2.13779 2.14786 2.14966 2.16115 2.18143 2.18626 2.19975 2.20475 2.21306 2.22462 2.24043 2.24823 2.25871 2.27774 2.28207 2.29497 2.30401 2.32528 2.33436 2.33604 2.34299 2.35107 2.36964 2.38649 2.40543 2.41375 2.41710 2.42250 2.44271 2.46423 2.47357 2.48294 2.49092 2.50817 2.51310 2.52049 2.52177 2.54010 2.55674 2.56632 2.57126 2.57676 2.60398 2.62176 2.62912 2.64176 2.64675 2.65398 2.65854 2.66995 2.68447 2.69619 2.69917 2.70836 2.72392 2.73259 2.74256 2.74643 2.75078 2.75290 2.76481 2.77095 2.77329 2.77526 2.77853 2.78295 2.79213 2.80213 2.80424 2.81686 2.82007 2.82597 2.83444 2.84051 2.84564 2.85553 2.86555 2.87550 2.88117 2.88733 2.89177 2.90508 2.91503 2.92377 2.93153 2.93843 2.94391 2.95417 2.96012 2.96457 2.97360 2.98544 3.00022 3.00715 3.02159 3.04794 3.06362 3.06674 3.07007 3.07772 3.09348 3.09927 3.11302 3.12088 3.12862 3.13644 3.15135 3.16906 3.18410 3.19727 3.21299 3.22090 3.23564 3.25476 3.26090 3.26934 3.31993 3.34288 3.36568 3.37437 3.38078 3.40367 3.40757 3.44645 3.45692 3.53463 3.53740 3.55721 3.58542 3.61681 3.62547 3.64500 3.64983 3.68444 3.69820 3.70633 3.71919 3.73911 3.80176 3.83158 3.84608 3.85072 3.85773 3.91833 4.00125 4.00534 4.01618 4.02237 4.03722 4.09486 4.11249 4.12857 4.14197 4.14681 4.15142 4.16195 4.17124 4.17613 4.18148 4.18441 4.19259 4.20260 4.20817 4.22602 4.23245 4.24239 4.25396 4.26470 4.28882 4.31120 4.32819 4.34379 4.35190 4.36547 4.37914 4.42019 4.52067 4.54310 4.55523 4.56401 4.56935 4.59153 4.63634 4.84265 4.85052 5.12823 5.14712 5.18766 5.33351 5.39402 5.44229 5.64079 5.86796 5.92131 6.75901 6.82472 6.86974 6.89865 7.58800 7.59755 7.60727 7.62459 7.65032 7.67660 7.69681 7.72521 7.74384 7.77236 7.83194 7.87446 23.46741 23.60432 23.63418 23.75662 23.77365 23.81726 23.86499 23.87137 23.94045 23.95501 23.96764 23.98328 23.99108 24.00121 24.01052 24.07372 24.07630 24.09110 24.10256 24.18147 24.19559 24.33217 35.87449 48.02161 48.06958 48.11384 48.13858 49.92374 49.98155 50.03029 289.78474 289.79413 289.80503 289.81826 289.84713 289.87302 289.89113 289.92611 289.95349 289.98251 290.02612 290.090241020 .839181020 .898111020 .950591020 .98677 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 Br Br O O O N C 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 H H -0.069820 0.013188 -0.133765 0.133537 0.148164 -0.212214 -0.002769 -0.367832 0.694215 -0.299673 -0.400363 -0.324749 -0.387973 -0.565299 -0.349483 -0.130556 -0.043437 0.758744 -0.062079 0.353706 0.172523 -1.313621 -0.263818 -0.134700 -1.188899 -0.492761 1.249635 -0.209260 0.314432 -0.503900 0.248556 0.230538 0.271471 0.180952 0.163430 0.175297 0.170651 0.166253 0.162281 0.261120 0.206144 0.168500 0.180632 0.172572 0.167578 0.175941 0.170500 0.182525 0.163886 -0.00000 4.1391 2.5262 -4.4430 6.5767 -253.3448 -225.2780 -207.9862 22.1352 14.7068 -14.3574 -24.4752 3.5917 20.8835 22.1352 14.7068 -14.3574 401.2400 -69.3858 -70.0360 159.1721 -111.3100 -66.5429 63.3809 -46.1370 -47.1939 73.7730 -11560.6899 -5587.7731 -3978.3125 395.6052 13.0190 73.1964 -25.1104 36.4655 -50.7944 -2949.1093 -2411.8579 -1518.0244 -281.7073 147.2352 44.6901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-06T00:00:00.000 0 Wavefunction Tralomethrin CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-11427.1167354 RMSD=4.461e-10 Dipole=0.6907267,-1.5850482,1.925001 Quadrupole=-5.9221531,11.3518236,-5.4296704,-4.3540903,-22.8987652,-12.408419 PG=C01 [X(C22H19Br4N1O3)] 0 3.8491402675 -0.8247506424 0.1692475981 0 1.480512866 1.8023139154 0.4076205799 0 -0.6101776279 -0.2456551645 1.7158566977 0 2.2195633765 0.2411923083 3.1372477858 0 -2.2115399759 -2.8402386529 -0.6846138346 0 -1.4377301117 -1.2900318066 -2.1431094971 0 -3.7936356793 2.551147083 -0.7385874806 0 -4.385443675 -2.4853270548 -3.3537976712 0 1.3718775811 -2.6539898927 -1.5237991286 0 1.1803178935 -1.4028909862 -0.7114686748 0 0.0887817263 -2.473579622 -0.7088794223 0 1.9002468041 -1.109125363 0.5742605393 0 2.2863562412 -3.7640558847 -1.0412399138 0 1.3426343067 -2.5063497593 -3.0317800643 0 -1.2180903386 -2.1164818678 -1.2850925653 0 1.3263578458 0.083807878 1.3751842413 0 -3.5903998037 -2.40559651 -0.8576571298 0 -3.8264881316 -1.08520919 -0.1506392687 0 -4.000397737 -2.4261062915 -2.2677297837 0 -3.7715055407 0.1296773099 -0.8284796672 0 -4.0007014195 -1.1116382827 1.2374105958 0 -3.8476084995 1.3160055027 -0.1030550529 0 -4.1073905069 0.0850858174 1.9422593368 0 -4.0200789301 1.3073600096 1.2763472005 0 -2.8316211012 2.7616176981 -1.7264829908 0 -3.1716363937 3.6404751863 -2.7515759912 0 -1.5680772577 2.1754105775 -1.6706578851 0 -2.2312934117 3.9311746389 -3.7389216336 0 -0.6419135317 2.4656522164 -2.6701754879 0 -0.9662386406 3.3418274586 -3.7064308949 0 0.9424256538 -0.5251492545 -1.3022762472 0 0.0250950022 -3.0933090126 0.1755334942 0 1.9018330973 -1.9701028667 1.2392675995 0 3.3098444213 -3.5825588551 -1.3777221749 0 2.2940341503 -3.8654387779 0.0454679322 0 1.9536548738 -4.7159531481 -1.4643782664 0 2.3543638754 -2.3004572179 -3.3930661531 0 0.9997611035 -3.4360933875 -3.4948409914 0 0.6905855683 -1.6966982862 -3.3576055262 0 -4.1570127166 -3.1944934719 -0.3612050592 0 -3.6340414606 0.1629639314 -1.9005559274 0 -4.0435948929 -2.060852862 1.7586137693 0 -4.2434894216 0.068959877 3.0169735905 0 -4.0742877896 2.2464592247 1.8129904578 0 -4.1606631396 4.0825978992 -2.7666879437 0 -1.3138733682 1.4998274195 -0.8655034641 0 -2.4937754276 4.6142227321 -4.5387333014 0 0.3381900889 2.0039039982 -2.6347145308 0 -0.2408444918 3.56311312 -4.4804293055 Gaussian 16 6-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H19Br4NO3)] 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8491,-.8248,.1692;1.4805,1.8023,.4076;-.6102,-.2457,1.7159;2.2196,.2412,3.1372;-2.2115,-2.8402,-.6846;-1.4377,-1.29,-2.1431;-3.7936,2.5511,-.7386;-4.3854,-2.4853,-3.3538;1.3719,-2.654,-1.5238;1.1803,-1.4029,-.7115;.0888,-2.4736,-.7089;1.9002,-1.1091,.5743;2.2864,-3.7641,-1.0412;1.3426,-2.5063,-3.0318;-1.2181,-2.1165,-1.2851;1.3264,.0838,1.3752;-3.5904,-2.4056,-.8577;-3.8265,-1.0852,-.1506;-4.0004,-2.4261,-2.2677;-3.7715,.1297,-.8285;-4.0007,-1.1116,1.2374;-3.8476,1.316,-.1031;-4.1074,.0851,1.9423;-4.0201,1.3074,1.2763;-2.8316,2.7616,-1.7265;-3.1716,3.6405,-2.7516;-1.5681,2.1754,-1.6707;-2.2313,3.9312,-3.7389;-.6419,2.4657,-2.6702;-.9662,3.3418,-3.7064;.9424,-.5251,-1.3023;.0251,-3.0933,.1755;1.9018,-1.9701,1.2393;3.3098,-3.5826,-1.3777;2.294,-3.8654,.0455;1.9537,-4.716,-1.4644;2.3544,-2.3005,-3.3931;.9998,-3.4361,-3.4948;.6906,-1.6967,-3.3576;-4.157,-3.1945,-.3612;-3.634,.163,-1.9006;-4.0436,-2.0609,1.7586;-4.2435,.069,3.017;-4.0743,2.2465,1.813;-4.1607,4.0826,-2.7667;-1.3139,1.4998,-.8655;-2.4938,4.6142,-4.5387;.3382,2.0039,-2.6347;-.2408,3.5631,-4.4804; 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 Tralomethrin CONF15 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 79 79 16 16 16 14 12 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 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 0 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 1 1 24.5000000 24.5000000 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 916 A 878 A 878 1464 916 161 161 5992.8103802715 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 -0.0802283147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.545234 0.000000 4.755299 3.205721 0.000000 3.549758 3.230195 3.203874 0.000000 6.443843 6.031378 3.880526 6.613359 0.000000 5.789169 4.958323 4.082546 6.603228 2.264759 0.000000 8.404337 5.448962 4.897020 7.517749 5.618984 4.719918 0.000000 9.109212 8.181783 6.705979 9.653688 3.460688 3.403456 5.705754 0.000000 3.514165 4.858068 4.497109 5.552118 3.685078 3.183995 7.375130 6.043516 0.000000 2.869237 3.408198 3.230631 4.312268 3.683937 2.986052 6.354161 6.255499 1.503936 0.000000 4.198814 4.633223 3.366235 5.167486 2.329487 2.405835 6.349955 5.197540 1.530679 1.528997 0.000000 2.010744 2.946256 2.889819 2.914485 4.635548 4.308006 6.895032 7.538798 2.658502 1.502563 2.605684 0.000000 3.542187 5.808016 5.326409 5.788457 4.605615 4.604751 8.771527 7.176070 1.517030 2.628149 2.570044 3.131705 0.000000 4.399651 5.514805 5.609302 6.809912 4.272333 3.162213 7.564276 5.737161 1.515473 2.574454 2.639903 3.907262 2.536668 0.000000 5.427753 5.050218 3.588209 6.077268 1.367970 1.211385 5.358998 3.801015 2.655905 2.567220 1.472228 3.767756 3.880092 3.124136 0.000000 2.940101 1.978183 1.993683 1.981780 5.030858 4.680386 6.063838 7.847828 3.987695 2.566266 3.523513 1.547229 4.644002 5.111802 4.288655 0.000000 7.674657 6.709813 4.491107 7.531297 1.456061 2.744241 4.962337 2.620910 5.012947 4.877144 3.682816 5.820518 6.034515 5.391826 2.427785 5.946194 0.000000 7.686705 6.067430 3.812258 7.008872 2.444037 3.117379 3.683728 3.540196 5.600861 5.048124 4.191485 5.772482 6.733220 6.086086 3.025599 5.499687 1.516257 0.000000 8.373676 7.421416 5.667179 8.661188 2.424412 2.805969 5.210957 1.153824 5.428324 5.505337 4.376489 6.680491 6.543521 5.397981 2.966931 6.924220 1.468613 2.512035 0.000000 7.744717 5.648837 4.075355 7.185564 3.357766 3.031556 2.423239 3.686787 5.889538 5.184883 4.657582 5.972528 7.204451 6.160974 3.431276 5.553958 2.541902 1.392279 2.942085 0.000000 7.927376 6.262857 3.531924 6.643134 3.143777 4.246005 4.166946 4.807727 6.234399 5.543097 4.729355 5.938094 7.194071 6.980147 3.887886 5.461285 2.496394 1.399189 3.743506 2.421012 0.000000 7.993555 5.374585 4.028422 6.961707 4.504364 4.093992 1.390104 5.030579 6.709874 5.748270 5.497558 6.275178 8.019522 7.080004 4.482583 5.520274 3.806035 2.401779 4.325802 1.392626 2.777362 0.000000 8.202302 6.043894 3.520106 6.440707 4.364887 5.070333 3.656069 5.893433 7.038357 6.100509 5.584189 6.276087 8.037236 7.820446 4.859090 5.463259 3.782897 2.414274 4.903217 2.791380 1.392962 2.401242 0.000000 8.227769 5.590722 3.772592 6.597939 4.931405 5.010754 2.378706 5.996350 7.253021 6.192011 5.926159 6.432930 8.417933 7.865306 5.112221 5.485548 4.304027 2.792518 5.147780 2.424669 2.419389 1.390170 1.394638 0.000000 7.815907 4.906033 5.082146 7.451368 5.731561 4.304924 1.394886 5.709023 6.858519 5.871034 6.080424 6.531971 8.321518 6.846874 5.156953 5.837790 5.294403 4.274473 5.345228 2.935456 5.015329 2.399488 4.717105 3.541791 0.000000 8.818206 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8.858917 4.314128 3.006930 3.853840 1.769560 1.766032 0.000000 4.135474 5.660527 6.253944 7.008791 5.336156 4.118656 8.269354 6.742457 2.141127 3.061858 3.516773 4.167154 2.770890 1.093854 4.152087 5.429340 6.463712 7.084708 6.454856 7.071699 7.952450 7.897306 8.712679 8.686385 7.436164 8.138972 6.195614 7.744747 5.675918 6.554386 3.084913 4.334629 4.666094 2.572613 3.778402 3.116894 0.000000 5.325750 6.549904 6.318399 7.680817 4.308698 3.517687 8.149886 5.470309 2.152943 3.451619 3.085109 4.773179 2.789811 1.093806 3.397533 6.017767 5.393166 6.324794 5.246662 6.526039 7.266493 7.588389 8.248864 8.394247 7.497880 8.248080 6.435092 8.048349 6.181082 7.060463 3.644753 3.813020 5.037325 3.136898 3.793846 2.582776 1.770586 0.000000 4.814089 5.200385 5.434844 6.948116 4.107907 2.483970 6.709075 5.136927 2.177938 2.707065 2.825148 4.155490 3.490845 1.089433 2.848609 5.096441 5.007905 5.573375 4.870851 5.444482 6.592772 6.345367 7.367761 7.258667 5.911267 6.615848 4.789632 6.352616 4.424169 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6.503762 7.176307 5.458380 8.830041 5.452572 9.220388 9.189196 7.485720 4.309496 4.298398 2.486751 2.484568 0.000000 C22H19Br4NO3 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9072,.372,1.2995;1.396,-2.0427,.6427;.3398,-.2357,-1.7855;3.3695,-1.2776,-1.7974;-1.5852,2.9923,-.8197;-1.6988,1.8036,1.1046;-3.9629,-2.0764,-.3434;-4.6352,3.4852,.7394;1.3237,2.7506,1.4297;1.2445,1.354,.8774;.4352,2.4696,.2154;2.3369,.6931,.0853;2.5275,3.6312,1.1525;.6999,2.9889,2.7902;-1.0328,2.3691,.2655;1.9156,-.6155,-.6247;-2.9788,2.7212,-1.1427;-3.1503,1.2876,-1.6056;-3.8831,3.1261,-.0586;-3.5644,.2812,-.7372;-2.7777,.978,-2.9182;-3.5605,-1.0399,-1.1778;-2.8112,-.3457,-3.3509;-3.1926,-1.3647,-2.4785;-3.4986,-2.1048,.9716;-4.3464,-2.6697,1.9207;-2.2285,-1.6492,1.3216;-3.9153,-2.774,3.2424;-1.8148,-1.7489,2.6482;-2.6521,-2.3096,3.6132;.6545,.6734,1.4814;.8183,2.8505,-.7218;2.7373,1.3569,-.6779;3.2997,3.4626,1.9068;2.964,3.4557,.1676;2.2266,4.6812,1.2035;1.4479,2.8039,3.5666;.3708,4.0284,2.877;-.1546,2.3389,2.9752;-3.1714,3.401,-1.9738;-3.8517,.5077,.2804;-2.4572,1.7664,-3.5892;-2.5245,-.5895,-4.3669;-3.1983,-2.4015,-2.7913;-5.3269,-3.0173,1.618;-1.5768,-1.2187,.5737;-4.5738,-3.2124,3.9836;-.8313,-1.3868,2.9252;-2.3237,-2.3841,4.6432; 0.1256941 0.0736745 0.0697170 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= 878 RedAO= T EigKep= 1.14D-06 NBF= 878 NBsUse= 876 1.00D-06 EigRej= 8.79D-07 NBFU= 876 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= 886 885 886 886 886 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -11427.1167353838 -11427.1167353841 -0.000000000298 -11427.1167354 2 1.140993087249e+04 -3.922660850758e+04 1.039681893982e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322925866 LenY= 11322085894 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 3.4388 360.55 0.0098 0.000 161 162 0.70423 -11426.9903631 2 Singlet-A 4.0125 309.00 0.0072 0.000 161 163 0.69844 3 Singlet-A 4.1621 297.89 0.0005 0.000 155 162 0.18900 156 162 -0.16282 157 162 -0.34192 158 162 -0.22935 159 162 -0.15199 160 162 0.47782 4 Singlet-A 4.1796 296.64 0.0053 0.000 156 162 -0.13557 157 162 0.18780 158 162 0.17235 159 162 0.53526 160 162 0.33213 5 Singlet-A 4.2604 291.01 0.0019 0.000 155 162 -0.15003 156 162 0.24549 157 162 0.29385 158 162 0.24432 159 162 -0.33142 160 162 0.37747 6 Singlet-A 4.4284 279.98 0.0402 0.000 156 162 -0.23019 157 162 -0.19847 158 162 0.45255 159 162 -0.10854 161 164 0.38789 7 Singlet-A 4.4461 278.86 0.0248 0.000 155 162 -0.13868 156 162 0.39331 157 162 -0.13031 158 162 -0.20444 159 162 0.18652 161 164 0.44974 8 Singlet-A 4.4739 277.13 0.0140 0.000 155 162 0.15589 156 162 -0.27015 157 162 0.41118 158 162 -0.29101 159 162 -0.13121 161 164 0.31562 9 Singlet-A 4.5447 272.81 0.0078 0.000 153 162 0.16268 154 162 0.21395 155 162 0.54986 156 162 0.28338 158 162 0.11034 10 Singlet-A 4.6693 265.53 0.0111 0.000 156 163 -0.12002 157 163 0.43559 158 163 0.29719 159 163 0.41702 PT45924.600S Sat Sep 7 01:17:07 2024 -482.85143 -482.85130 -482.85063 -482.83113 -62.50417 -62.50412 -62.50341 -62.48404 -56.32496 -56.32486 -56.32416 -56.32040 -56.32039 -56.32033 -56.32030 -56.31968 -56.31960 -56.30450 -56.30041 -56.30037 -19.19255 -19.17398 -19.13434 -14.33519 -10.35720 -10.32636 -10.29212 -10.27383 -10.24909 -10.24413 -10.23625 -10.21319 -10.21001 -10.20869 -10.20318 -10.19001 -10.18821 -10.18697 -10.18619 -10.18101 -10.18038 -10.17931 -10.17814 -10.17435 -10.16251 -10.15951 -8.71377 -8.71376 -8.71297 -8.69359 -6.54634 -6.54621 -6.54545 -6.53169 -6.53155 -6.53138 -6.53138 -6.53086 -6.53060 -6.52518 -6.51190 -6.51176 -2.65690 -2.65682 -2.65605 -2.65286 -2.65284 -2.65271 -2.65260 -2.65205 -2.65184 -2.64109 -2.64109 -2.64099 -2.64098 -2.64027 -2.64026 -2.63595 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1.76158 1.76395 1.78212 1.78920 1.79322 1.79894 1.80806 1.81296 1.82512 1.83521 1.84300 1.84995 1.85778 1.86878 1.89056 1.89405 1.91018 1.91367 1.91519 1.92266 1.92626 1.93295 1.93878 1.94148 1.95359 1.96353 1.96496 1.97922 1.97989 1.98454 1.98926 1.99419 2.00179 2.01358 2.01840 2.02324 2.03137 2.03530 2.04393 2.04680 2.04789 2.05153 2.05496 2.06228 2.06893 2.07563 2.08770 2.09020 2.09973 2.10374 2.10653 2.11832 2.12293 2.13034 2.13779 2.14786 2.14966 2.16115 2.18143 2.18626 2.19975 2.20475 2.21306 2.22462 2.24043 2.24823 2.25871 2.27774 2.28207 2.29497 2.30401 2.32528 2.33436 2.33604 2.34299 2.35107 2.36964 2.38649 2.40543 2.41375 2.41710 2.42250 2.44271 2.46423 2.47357 2.48294 2.49092 2.50817 2.51310 2.52049 2.52177 2.54010 2.55674 2.56632 2.57126 2.57676 2.60398 2.62176 2.62912 2.64176 2.64675 2.65398 2.65854 2.66995 2.68447 2.69619 2.69917 2.70836 2.72392 2.73259 2.74256 2.74643 2.75078 2.75290 2.76481 2.77095 2.77329 2.77526 2.77853 2.78295 2.79213 2.80213 2.80424 2.81686 2.82007 2.82597 2.83444 2.84051 2.84564 2.85553 2.86555 2.87550 2.88117 2.88733 2.89177 2.90508 2.91503 2.92377 2.93153 2.93843 2.94391 2.95417 2.96012 2.96457 2.97360 2.98544 3.00022 3.00715 3.02159 3.04794 3.06362 3.06674 3.07007 3.07772 3.09348 3.09927 3.11302 3.12088 3.12862 3.13644 3.15135 3.16906 3.18410 3.19727 3.21299 3.22090 3.23564 3.25476 3.26090 3.26934 3.31993 3.34288 3.36568 3.37437 3.38078 3.40367 3.40757 3.44645 3.45692 3.53463 3.53740 3.55721 3.58542 3.61681 3.62547 3.64500 3.64983 3.68444 3.69820 3.70633 3.71919 3.73911 3.80176 3.83158 3.84608 3.85072 3.85773 3.91833 4.00125 4.00534 4.01618 4.02237 4.03722 4.09486 4.11249 4.12857 4.14197 4.14681 4.15142 4.16195 4.17124 4.17613 4.18148 4.18441 4.19259 4.20260 4.20817 4.22602 4.23245 4.24239 4.25396 4.26470 4.28882 4.31120 4.32819 4.34379 4.35190 4.36547 4.37914 4.42019 4.52067 4.54310 4.55523 4.56401 4.56935 4.59153 4.63634 4.84265 4.85052 5.12823 5.14712 5.18766 5.33351 5.39402 5.44229 5.64079 5.86796 5.92131 6.75901 6.82472 6.86974 6.89865 7.58800 7.59755 7.60727 7.62459 7.65032 7.67660 7.69681 7.72521 7.74384 7.77236 7.83194 7.87446 23.46741 23.60432 23.63418 23.75662 23.77365 23.81726 23.86499 23.87137 23.94045 23.95501 23.96764 23.98328 23.99108 24.00121 24.01052 24.07372 24.07630 24.09110 24.10256 24.18147 24.19559 24.33217 35.87449 48.02161 48.06958 48.11384 48.13858 49.92374 49.98155 50.03029 289.78474 289.79413 289.80503 289.81826 289.84713 289.87302 289.89113 289.92611 289.95349 289.98251 290.02612 290.090241020 .839181020 .898111020 .950591020 .98677 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 Br Br O O O N C 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 H H -0.069820 0.013188 -0.133765 0.133537 0.148164 -0.212214 -0.002769 -0.367832 0.694215 -0.299673 -0.400363 -0.324749 -0.387973 -0.565299 -0.349483 -0.130556 -0.043437 0.758744 -0.062079 0.353706 0.172523 -1.313621 -0.263818 -0.134700 -1.188899 -0.492761 1.249635 -0.209260 0.314432 -0.503900 0.248556 0.230538 0.271471 0.180952 0.163430 0.175297 0.170651 0.166253 0.162281 0.261120 0.206144 0.168500 0.180632 0.172572 0.167578 0.175941 0.170500 0.182525 0.163886 -0.00000 4.1391 2.5262 -4.4430 6.5767 -253.3448 -225.2780 -207.9862 22.1352 14.7068 -14.3574 -24.4752 3.5917 20.8835 22.1352 14.7068 -14.3574 401.2400 -69.3858 -70.0360 159.1721 -111.3100 -66.5429 63.3809 -46.1370 -47.1939 73.7730 -11560.6899 -5587.7731 -3978.3125 395.6052 13.0190 73.1964 -25.1104 36.4655 -50.7944 -2949.1093 -2411.8579 -1518.0244 -281.7073 147.2352 44.6901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-07T00:00:00.000 0 Electronicspectrum Tralomethrin CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-11427.1167354 RMSD=3.607e-10 PG=C01 [X(C22H19Br4N1O3)] 0 3.8491402675 -0.8247506424 0.1692475981 0 1.480512866 1.8023139154 0.4076205799 0 -0.6101776279 -0.2456551645 1.7158566977 0 2.2195633765 0.2411923083 3.1372477858 0 -2.2115399759 -2.8402386529 -0.6846138346 0 -1.4377301117 -1.2900318066 -2.1431094971 0 -3.7936356793 2.551147083 -0.7385874806 0 -4.385443675 -2.4853270548 -3.3537976712 0 1.3718775811 -2.6539898927 -1.5237991286 0 1.1803178935 -1.4028909862 -0.7114686748 0 0.0887817263 -2.473579622 -0.7088794223 0 1.9002468041 -1.109125363 0.5742605393 0 2.2863562412 -3.7640558847 -1.0412399138 0 1.3426343067 -2.5063497593 -3.0317800643 0 -1.2180903386 -2.1164818678 -1.2850925653 0 1.3263578458 0.083807878 1.3751842413 0 -3.5903998037 -2.40559651 -0.8576571298 0 -3.8264881316 -1.08520919 -0.1506392687 0 -4.000397737 -2.4261062915 -2.2677297837 0 -3.7715055407 0.1296773099 -0.8284796672 0 -4.0007014195 -1.1116382827 1.2374105958 0 -3.8476084995 1.3160055027 -0.1030550529 0 -4.1073905069 0.0850858174 1.9422593368 0 -4.0200789301 1.3073600096 1.2763472005 0 -2.8316211012 2.7616176981 -1.7264829908 0 -3.1716363937 3.6404751863 -2.7515759912 0 -1.5680772577 2.1754105775 -1.6706578851 0 -2.2312934117 3.9311746389 -3.7389216336 0 -0.6419135317 2.4656522164 -2.6701754879 0 -0.9662386406 3.3418274586 -3.7064308949 0 0.9424256538 -0.5251492545 -1.3022762472 0 0.0250950022 -3.0933090126 0.1755334942 0 1.9018330973 -1.9701028667 1.2392675995 0 3.3098444213 -3.5825588551 -1.3777221749 0 2.2940341503 -3.8654387779 0.0454679322 0 1.9536548738 -4.7159531481 -1.4643782664 0 2.3543638754 -2.3004572179 -3.3930661531 0 0.9997611035 -3.4360933875 -3.4948409914 0 0.6905855683 -1.6966982862 -3.3576055262 0 -4.1570127166 -3.1944934719 -0.3612050592 0 -3.6340414606 0.1629639314 -1.9005559274 0 -4.0435948929 -2.060852862 1.7586137693 0 -4.2434894216 0.068959877 3.0169735905 0 -4.0742877896 2.2464592247 1.8129904578 0 -4.1606631396 4.0825978992 -2.7666879437 0 -1.3138733682 1.4998274195 -0.8655034641 0 -2.4937754276 4.6142227321 -4.5387333014 0 0.3381900889 2.0039039982 -2.6347145308 0 -0.2408444918 3.56311312 -4.4804293055 Gaussian 16 7-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C22H19Br4NO3)] 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8491,-.8248,.1692;1.4805,1.8023,.4076;-.6102,-.2457,1.7159;2.2196,.2412,3.1372;-2.2115,-2.8402,-.6846;-1.4377,-1.29,-2.1431;-3.7936,2.5511,-.7386;-4.3854,-2.4853,-3.3538;1.3719,-2.654,-1.5238;1.1803,-1.4029,-.7115;.0888,-2.4736,-.7089;1.9002,-1.1091,.5743;2.2864,-3.7641,-1.0412;1.3426,-2.5063,-3.0318;-1.2181,-2.1165,-1.2851;1.3264,.0838,1.3752;-3.5904,-2.4056,-.8577;-3.8265,-1.0852,-.1506;-4.0004,-2.4261,-2.2677;-3.7715,.1297,-.8285;-4.0007,-1.1116,1.2374;-3.8476,1.316,-.1031;-4.1074,.0851,1.9423;-4.0201,1.3074,1.2763;-2.8316,2.7616,-1.7265;-3.1716,3.6405,-2.7516;-1.5681,2.1754,-1.6707;-2.2313,3.9312,-3.7389;-.6419,2.4657,-2.6702;-.9662,3.3418,-3.7064;.9424,-.5251,-1.3023;.0251,-3.0933,.1755;1.9018,-1.9701,1.2393;3.3098,-3.5826,-1.3777;2.294,-3.8654,.0455;1.9537,-4.716,-1.4644;2.3544,-2.3005,-3.3931;.9998,-3.4361,-3.4948;.6906,-1.6967,-3.3576;-4.157,-3.1945,-.3612;-3.634,.163,-1.9006;-4.0436,-2.0609,1.7586;-4.2435,.069,3.017;-4.0743,2.2465,1.813;-4.1607,4.0826,-2.7667;-1.3139,1.4998,-.8655;-2.4938,4.6142,-4.5387;.3382,2.0039,-2.6347;-.2408,3.5631,-4.4804; 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 Tralomethrin CONF15 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 79 79 16 16 16 14 12 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 1 1 78.9183361 78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 2 0 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 1 1 24.5000000 24.5000000 24.5000000 24.5000000 5.6000000 5.6000000 5.6000000 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 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1633 A 1445 A 1445 2181 1633 161 161 5992.8103802715 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 -0.0802283147 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.545234 0.000000 4.755299 3.205721 0.000000 3.549758 3.230195 3.203874 0.000000 6.443843 6.031378 3.880526 6.613359 0.000000 5.789169 4.958323 4.082546 6.603228 2.264759 0.000000 8.404337 5.448962 4.897020 7.517749 5.618984 4.719918 0.000000 9.109212 8.181783 6.705979 9.653688 3.460688 3.403456 5.705754 0.000000 3.514165 4.858068 4.497109 5.552118 3.685078 3.183995 7.375130 6.043516 0.000000 2.869237 3.408198 3.230631 4.312268 3.683937 2.986052 6.354161 6.255499 1.503936 0.000000 4.198814 4.633223 3.366235 5.167486 2.329487 2.405835 6.349955 5.197540 1.530679 1.528997 0.000000 2.010744 2.946256 2.889819 2.914485 4.635548 4.308006 6.895032 7.538798 2.658502 1.502563 2.605684 0.000000 3.542187 5.808016 5.326409 5.788457 4.605615 4.604751 8.771527 7.176070 1.517030 2.628149 2.570044 3.131705 0.000000 4.399651 5.514805 5.609302 6.809912 4.272333 3.162213 7.564276 5.737161 1.515473 2.574454 2.639903 3.907262 2.536668 0.000000 5.427753 5.050218 3.588209 6.077268 1.367970 1.211385 5.358998 3.801015 2.655905 2.567220 1.472228 3.767756 3.880092 3.124136 0.000000 2.940101 1.978183 1.993683 1.981780 5.030858 4.680386 6.063838 7.847828 3.987695 2.566266 3.523513 1.547229 4.644002 5.111802 4.288655 0.000000 7.674657 6.709813 4.491107 7.531297 1.456061 2.744241 4.962337 2.620910 5.012947 4.877144 3.682816 5.820518 6.034515 5.391826 2.427785 5.946194 0.000000 7.686705 6.067430 3.812258 7.008872 2.444037 3.117379 3.683728 3.540196 5.600861 5.048124 4.191485 5.772482 6.733220 6.086086 3.025599 5.499687 1.516257 0.000000 8.373676 7.421416 5.667179 8.661188 2.424412 2.805969 5.210957 1.153824 5.428324 5.505337 4.376489 6.680491 6.543521 5.397981 2.966931 6.924220 1.468613 2.512035 0.000000 7.744717 5.648837 4.075355 7.185564 3.357766 3.031556 2.423239 3.686787 5.889538 5.184883 4.657582 5.972528 7.204451 6.160974 3.431276 5.553958 2.541902 1.392279 2.942085 0.000000 7.927376 6.262857 3.531924 6.643134 3.143777 4.246005 4.166946 4.807727 6.234399 5.543097 4.729355 5.938094 7.194071 6.980147 3.887886 5.461285 2.496394 1.399189 3.743506 2.421012 0.000000 7.993555 5.374585 4.028422 6.961707 4.504364 4.093992 1.390104 5.030579 6.709874 5.748270 5.497558 6.275178 8.019522 7.080004 4.482583 5.520274 3.806035 2.401779 4.325802 1.392626 2.777362 0.000000 8.202302 6.043894 3.520106 6.440707 4.364887 5.070333 3.656069 5.893433 7.038357 6.100509 5.584189 6.276087 8.037236 7.820446 4.859090 5.463259 3.782897 2.414274 4.903217 2.791380 1.392962 2.401242 0.000000 8.227769 5.590722 3.772592 6.597939 4.931405 5.010754 2.378706 5.996350 7.253021 6.192011 5.926159 6.432930 8.417933 7.865306 5.112221 5.485548 4.304027 2.792518 5.147780 2.424669 2.419389 1.390170 1.394638 0.000000 7.815907 4.906033 5.082146 7.451368 5.731561 4.304924 1.394886 5.709023 6.858519 5.871034 6.080424 6.531971 8.321518 6.846874 5.156953 5.837790 5.294403 4.274473 5.345228 2.935456 5.015329 2.399488 4.717105 3.541791 0.000000 8.818206 5.916236 6.451437 8.677465 6.869772 5.261802 2.371843 6.273871 7.859469 6.966856 7.223891 7.703499 9.356389 7.631554 6.253756 7.064841 6.349589 5.433764 6.142016 4.047696 6.259548 3.588142 5.962258 4.731537 1.392414 0.000000 6.460067 3.708415 4.271722 6.418986 5.151996 3.499927 2.441934 5.700262 5.655794 4.612804 5.028251 5.277983 7.108452 5.678360 4.323366 4.693582 5.073104 4.247648 5.238954 3.122401 5.017889 2.896933 4.885769 3.930733 1.394022 2.426149 0.000000 8.652415 5.958470 7.058933 8.983752 7.428407 5.517006 3.653409 6.779394 7.826494 7.018320 7.455520 7.815228 9.322190 7.396941 6.604696 7.322103 7.092498 6.370598 6.760855 5.029345 7.302373 4.761419 7.112521 5.936083 2.403782 1.394131 2.792898 0.000000 6.249691 3.797044 5.156498 6.845614 5.878661 3.875085 3.697525 6.244482 5.619632 4.703476 5.364383 5.456004 7.073716 5.365631 4.821451 5.090404 5.975605 5.394274 5.947325 4.317750 6.272774 4.264771 6.241088 5.322470 2.402701 2.790400 1.393217 2.411660 0.000000 7.454471 5.028132 6.511376 8.160834 6.992860 4.911252 4.174619 6.765430 6.795623 6.007483 6.627016 6.808233 8.256888 6.323545 5.976575 6.457051 6.930701 6.357935 6.674207 5.144904 7.313200 5.038905 7.237465 6.188140 2.781454 2.421718 2.422212 1.395976 1.395240 0.000000 3.271717 2.937749 3.405557 4.682706 3.960889 2.637648 5.675528 6.036326 2.182994 1.084471 2.208440 2.186284 3.516363 2.660170 2.683368 2.772549 4.927502 4.937861 5.383051 4.782722 5.588245 5.269953 6.033245 5.885052 5.022571 6.031451 3.705584 5.989036 3.650503 4.937253 0.000000 4.446315 5.112654 3.299288 4.970547 2.409654 3.281428 6.875915 5.681432 2.212364 2.231328 1.081807 2.759015 2.654005 3.516716 2.152471 3.636828 3.822595 4.355863 4.755974 5.080340 4.611034 5.875159 5.504630 6.077920 6.786653 8.008178 5.805689 8.352103 6.280526 7.580460 3.101751 0.000000 2.499756 3.885907 3.084000 2.931400 4.623667 4.801630 7.536045 7.803304 2.895357 2.155849 2.708491 1.087897 2.926916 4.340750 4.015936 2.137333 5.895029 5.960582 6.880647 6.393076 5.964636 6.756953 6.389739 6.768470 7.320549 8.552515 6.139481 8.757293 6.436639 7.803997 3.076979 2.432132 0.000000 3.207719 5.960768 6.005974 6.016206 5.614011 5.327379 9.406927 8.020365 2.153902 3.119251 3.471661 3.451822 1.092561 2.786404 4.760268 4.995494 7.019194 7.659617 7.454471 8.014230 8.147911 8.766404 8.915675 9.202346 8.836731 9.801494 7.552095 9.629936 7.339461 8.464922 3.867573 3.666272 3.380998 0.000000 3.417523 5.737281 4.932289 5.140921 4.678061 5.034745 8.879586 7.620705 2.186454 2.806681 2.714673 2.834070 1.091454 3.495961 4.142977 4.277978 6.129709 6.725246 6.858749 7.315429 6.973367 8.036741 7.757751 8.254752 8.563295 9.697203 7.372439 9.776880 7.488473 8.755045 3.847180 2.400247 2.274044 1.771260 0.000000 4.626344 6.798239 6.055633 6.768970 4.634133 4.868173 9.293485 6.980671 2.143289 3.484437 3.012768 4.143441 1.093547 2.777128 4.104797 5.611980 6.036754 6.951134 6.429581 7.527414 7.466265 8.478938 8.449345 8.915008 8.881533 9.887132 7.741837 9.872191 7.730872 8.858917 4.314128 3.006930 3.853840 1.769560 1.766032 0.000000 4.135474 5.660527 6.253944 7.008791 5.336156 4.118656 8.269354 6.742457 2.141127 3.061858 3.516773 4.167154 2.770890 1.093854 4.152087 5.429340 6.463712 7.084708 6.454856 7.071699 7.952450 7.897306 8.712679 8.686385 7.436164 8.138972 6.195614 7.744747 5.675918 6.554386 3.084913 4.334629 4.666094 2.572613 3.778402 3.116894 0.000000 5.325750 6.549904 6.318399 7.680817 4.308698 3.517687 8.149886 5.470309 2.152943 3.451619 3.085109 4.773179 2.789811 1.093806 3.397533 6.017767 5.393166 6.324794 5.246662 6.526039 7.266493 7.588389 8.248864 8.394247 7.497880 8.248080 6.435092 8.048349 6.181082 7.060463 3.644753 3.813020 5.037325 3.136898 3.793846 2.582776 1.770586 0.000000 4.814089 5.200385 5.434844 6.948116 4.107907 2.483970 6.709075 5.136927 2.177938 2.707065 2.825148 4.155490 3.490845 1.089433 2.848609 5.096441 5.007905 5.573375 4.870851 5.444482 6.592772 6.345367 7.367761 7.258667 5.911267 6.615848 4.789632 6.352616 4.424169 5.315401 2.379145 3.857003 4.761629 3.786413 4.342280 3.780946 1.770294 1.771981 0.000000 8.366334 7.572376 5.058643 8.043869 2.003735 3.767845 5.769475 3.083944 5.675597 5.640888 4.320575 6.474121 6.504141 6.152368 3.263884 6.620397 1.090813 2.145382 2.061500 3.378916 2.630264 4.528463 4.007998 4.792391 6.252672 7.307642 6.103534 8.117420 7.051561 8.005939 5.832262 4.217624 6.385159 7.545718 6.498581 6.393128 7.238060 6.039070 5.892454 0.000000 7.826728 5.845837 4.731719 7.723359 3.538538 2.644582 2.660650 3.112870 5.756422 5.200374 4.714962 6.194455 7.156187 5.759532 3.378089 5.944939 2.772552 2.158050 2.640515 1.081366 3.406741 2.146189 3.872642 3.398732 2.725286 3.609867 2.893269 4.421165 3.853248 4.525873 4.666421 5.320032 6.712255 7.906949 7.426784 7.430776 6.645076 6.080056 4.927853 3.730365 0.000000 8.145508 6.874955 3.883957 6.813750 3.151702 4.754802 5.250623 5.141380 6.360298 5.815796 4.830673 6.134960 7.127998 7.222036 4.153398 5.795082 2.677519 2.155055 4.043108 3.400810 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6.503762 7.176307 5.458380 8.830041 5.452572 9.220388 9.189196 7.485720 4.309496 4.298398 2.486751 2.484568 0.000000 C22H19Br4NO3 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 0 645.8563000000003 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;1;2;3;4;8;5;6;7;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nBr0Br0Br0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9072,.372,1.2995;1.396,-2.0427,.6427;.3398,-.2357,-1.7855;3.3695,-1.2776,-1.7974;-1.5852,2.9923,-.8197;-1.6988,1.8036,1.1046;-3.9629,-2.0764,-.3434;-4.6352,3.4852,.7394;1.3237,2.7506,1.4297;1.2445,1.354,.8774;.4352,2.4696,.2154;2.3369,.6931,.0853;2.5275,3.6312,1.1525;.6999,2.9889,2.7902;-1.0328,2.3691,.2655;1.9156,-.6155,-.6247;-2.9788,2.7212,-1.1427;-3.1503,1.2876,-1.6056;-3.8831,3.1261,-.0586;-3.5644,.2812,-.7372;-2.7777,.978,-2.9182;-3.5605,-1.0399,-1.1778;-2.8112,-.3457,-3.3509;-3.1926,-1.3647,-2.4785;-3.4986,-2.1048,.9716;-4.3464,-2.6697,1.9207;-2.2285,-1.6492,1.3216;-3.9153,-2.774,3.2424;-1.8148,-1.7489,2.6482;-2.6521,-2.3096,3.6132;.6545,.6734,1.4814;.8183,2.8505,-.7218;2.7373,1.3569,-.6779;3.2997,3.4626,1.9068;2.964,3.4557,.1676;2.2266,4.6812,1.2035;1.4479,2.8039,3.5666;.3708,4.0284,2.877;-.1546,2.3389,2.9752;-3.1714,3.401,-1.9738;-3.8517,.5077,.2804;-2.4572,1.7664,-3.5892;-2.5245,-.5895,-4.3669;-3.1983,-2.4015,-2.7913;-5.3269,-3.0173,1.618;-1.5768,-1.2187,.5737;-4.5738,-3.2124,3.9836;-.8313,-1.3868,2.9252;-2.3237,-2.3841,4.6432; 0.1256941 0.0736745 0.0697170 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= 1445 RedAO= T EigKep= 1.03D-06 NBF= 1445 NBsUse= 1438 1.00D-06 EigRej= 9.02D-07 NBFU= 1438 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= 1566 1564 1564 1565 1566 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -11427.1220545481 -11427.2060431016 -0.083988553466 -11427.2051228966 0.000920204966 -11427.2066187661 -0.001495869477 -11427.2066629713 -0.000044205211 -11427.2066695421 -0.000006570819 -11427.2066702264 -0.000000684307 -11427.2066702749 -0.000000048505 -11427.2066702824 -0.000000007516 -11427.2066702844 -0.000000001932 -11427.2066702831 0.000000001302 -11427.2066702848 -0.000000001713 -11427.2066703 12 1.140967262276e+04 -3.922699800098e+04 1.039737674806e+04 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11319259886 LenY= 11316591564 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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1.26998 1.27544 1.27676 1.28185 1.28630 1.28942 1.29170 1.29610 1.29937 1.30213 1.30478 1.31021 1.31418 1.32012 1.32250 1.32652 1.32958 1.33591 1.33914 1.34156 1.34593 1.34990 1.35307 1.35813 1.36057 1.36651 1.36912 1.37218 1.37385 1.37864 1.38142 1.38673 1.38990 1.39384 1.39557 1.39895 1.40183 1.40385 1.40880 1.41152 1.41289 1.41866 1.42070 1.42246 1.42675 1.42781 1.43638 1.43799 1.44351 1.44888 1.45561 1.45825 1.45975 1.46486 1.46625 1.46832 1.47205 1.47358 1.48120 1.48490 1.48836 1.49144 1.49484 1.49571 1.49741 1.50462 1.51143 1.51539 1.51785 1.51948 1.52487 1.52690 1.52928 1.53653 1.54180 1.54396 1.54662 1.55093 1.56028 1.56737 1.57093 1.57295 1.57934 1.58178 1.58488 1.58593 1.58658 1.59296 1.59434 1.59889 1.60631 1.60919 1.61083 1.61763 1.62346 1.62486 1.63056 1.63511 1.63556 1.64527 1.64639 1.65062 1.65837 1.66259 1.66449 1.67455 1.68103 1.68635 1.68710 1.69181 1.69642 1.69923 1.70069 1.70791 1.71184 1.71681 1.71920 1.72397 1.73044 1.73462 1.74373 1.74727 1.75332 1.75916 1.76308 1.76679 1.77541 1.77707 1.78949 1.79338 1.79913 1.80269 1.80933 1.81207 1.81920 1.82444 1.83013 1.83054 1.84317 1.84885 1.85208 1.85629 1.86215 1.86319 1.86915 1.87994 1.88293 1.88685 1.89207 1.89536 1.90482 1.90783 1.90955 1.91307 1.92044 1.92780 1.93757 1.94296 1.95294 1.96068 1.96191 1.96727 1.96907 1.97733 1.98298 1.98506 1.98901 1.99968 2.00683 2.00964 2.02274 2.03160 2.03255 2.03822 2.04522 2.05134 2.05688 2.06178 2.06813 2.07485 2.07971 2.08712 2.09229 2.09794 2.10376 2.10952 2.11573 2.12490 2.14090 2.14437 2.14845 2.14992 2.15653 2.16157 2.16850 2.17286 2.17991 2.19030 2.19617 2.19767 2.21045 2.21948 2.22558 2.22867 2.23272 2.24154 2.24783 2.25598 2.26804 2.27327 2.28326 2.28763 2.29990 2.30424 2.31749 2.33207 2.34109 2.35682 2.36935 2.37838 2.38445 2.38908 2.39557 2.39953 2.40658 2.41529 2.41757 2.42558 2.43002 2.43855 2.44478 2.45171 2.45629 2.46726 2.47040 2.48353 2.49364 2.49874 2.51255 2.51843 2.52089 2.53256 2.54327 2.54724 2.55478 2.55855 2.57322 2.59161 2.61262 2.61717 2.62725 2.63846 2.65717 2.67622 2.67904 2.70338 2.70876 2.71796 2.73075 2.74269 2.74974 2.76779 2.77447 2.78825 2.79266 2.79683 2.80874 2.81946 2.82330 2.82586 2.82952 2.83879 2.84332 2.84898 2.85279 2.85859 2.86201 2.86911 2.87197 2.87657 2.88214 2.89413 2.90057 2.90334 2.90501 2.91104 2.92365 2.92877 2.93186 2.93393 2.94419 2.94617 2.95400 2.96500 2.96819 2.97510 2.97806 2.98287 2.99267 2.99630 3.00392 3.00594 3.01367 3.01465 3.02155 3.02466 3.02971 3.03603 3.04768 3.05100 3.05774 3.05881 3.06445 3.06522 3.07761 3.08284 3.09163 3.09553 3.11006 3.11375 3.11912 3.12417 3.12897 3.14248 3.14828 3.15070 3.15481 3.16215 3.16720 3.17951 3.18291 3.19236 3.19851 3.20373 3.20508 3.20811 3.21482 3.22789 3.23302 3.23910 3.24431 3.25076 3.25401 3.25873 3.26183 3.26351 3.26899 3.27123 3.27545 3.28083 3.28700 3.29275 3.29549 3.29741 3.30273 3.30579 3.31385 3.32012 3.32506 3.33593 3.33662 3.34457 3.34908 3.35693 3.37169 3.37372 3.37729 3.38394 3.38671 3.39256 3.39811 3.40664 3.40994 3.41808 3.42014 3.43534 3.43712 3.44429 3.45460 3.45660 3.46100 3.47352 3.48065 3.48800 3.49315 3.49615 3.50229 3.50893 3.51252 3.51884 3.52339 3.53121 3.53377 3.53791 3.54184 3.54764 3.55266 3.55606 3.56767 3.57544 3.58032 3.59150 3.59428 3.59664 3.60587 3.61270 3.61742 3.61910 3.62201 3.63423 3.63512 3.63686 3.64396 3.65062 3.66035 3.66257 3.67089 3.67551 3.68002 3.68630 3.68941 3.69204 3.69975 3.70856 3.71107 3.71752 3.71950 3.72679 3.74474 3.74604 3.75626 3.75892 3.76674 3.77006 3.78083 3.78398 3.79117 3.79455 3.80272 3.80843 3.81654 3.81896 3.82658 3.84276 3.85045 3.85168 3.85817 3.86998 3.87741 3.88427 3.89586 3.90204 3.91315 3.92620 3.93562 3.93859 3.94822 3.96210 3.98219 3.99345 4.00172 4.00885 4.01951 4.03627 4.03835 4.05199 4.07018 4.08308 4.09719 4.10985 4.12830 4.14124 4.15375 4.15774 4.17184 4.17716 4.18719 4.19261 4.20207 4.20727 4.21392 4.22258 4.23564 4.23903 4.25796 4.27086 4.27683 4.28705 4.29347 4.29541 4.30497 4.31655 4.32080 4.32866 4.33390 4.34511 4.34969 4.35068 4.35547 4.35993 4.36347 4.36732 4.37390 4.38266 4.39309 4.39866 4.40203 4.40985 4.41195 4.41566 4.43358 4.44002 4.44639 4.45006 4.46284 4.46613 4.47205 4.48195 4.48905 4.49721 4.50518 4.50816 4.51275 4.52191 4.54077 4.54438 4.55017 4.56430 4.56852 4.57249 4.57542 4.58121 4.58448 4.59230 4.60902 4.61133 4.62317 4.63125 4.64211 4.65173 4.65984 4.67023 4.68718 4.69073 4.69698 4.71532 4.72323 4.73653 4.75457 4.76596 4.77895 4.79362 4.79858 4.80552 4.81608 4.83835 4.85367 4.86622 4.87099 4.90510 4.91580 4.95717 4.96593 4.97823 4.99539 5.00234 5.01730 5.08485 5.12302 5.13356 5.15385 5.18201 5.19303 5.22814 5.23859 5.25273 5.29426 5.30725 5.33883 5.34651 5.37492 5.39825 5.43552 5.46318 5.48267 5.48808 5.49892 5.51659 5.52786 5.56313 5.56825 5.59192 5.61165 5.63554 5.63933 5.66582 5.70683 5.70923 5.74867 5.75633 5.77278 5.78518 5.80219 5.80776 5.85538 5.86599 5.87226 5.87758 5.91759 5.91881 5.93544 5.94726 5.95453 5.96382 5.97939 6.00042 6.01674 6.02040 6.03592 6.11073 6.15638 6.19899 6.21458 6.28356 6.36896 6.46719 6.47470 6.59653 6.64297 6.69243 6.77440 6.81887 6.94563 6.97276 7.02403 7.04664 7.06094 7.08874 7.09139 7.09447 7.10183 7.11197 7.11879 7.12395 7.13646 7.15897 7.16262 7.18099 7.19774 7.20932 7.21207 7.22025 7.23278 7.24960 7.26724 7.28128 7.28933 7.29637 7.30263 7.30923 7.31996 7.32538 7.33221 7.33485 7.34584 7.35430 7.37196 7.38444 7.39657 7.40584 7.43245 7.44166 7.44331 7.45863 7.46041 7.47394 7.48585 7.48897 7.49473 7.50236 7.51108 7.53111 7.54112 7.54555 7.55840 7.56427 7.58809 7.59497 7.60752 7.63852 7.64266 7.64806 7.65978 7.67192 7.68343 7.69159 7.69499 7.70414 7.70643 7.71809 7.72621 7.73398 7.75064 7.77533 7.78106 7.79737 7.80241 7.82367 7.84952 7.86608 7.86910 7.88311 7.89359 7.90848 7.92271 7.94054 7.95583 7.96072 7.97453 7.98005 7.98149 7.99295 7.99770 8.01728 8.03550 8.04189 8.05353 8.05550 8.07659 8.09423 8.10939 8.11716 8.13268 8.14651 8.18766 8.19664 8.21897 8.24017 8.27533 8.28164 8.29795 8.30083 8.30860 8.37028 8.40010 8.41069 8.46145 8.47395 8.50227 8.51265 8.57826 8.59222 8.60673 8.68898 8.71542 8.72976 8.73301 8.74155 8.77787 8.79073 8.80131 8.80861 8.82410 8.83384 8.84062 8.86119 8.86935 8.87451 8.88253 8.94459 8.98888 9.00302 9.02469 9.04991 9.08078 9.10413 9.13007 9.20885 9.38200 9.39986 10.20336 10.21557 10.88663 10.89658 11.18727 14.45040 14.47181 14.47505 14.48405 14.49364 14.51915 14.59269 14.61890 14.72636 14.82639 14.98504 15.05749 15.09933 15.11155 15.21299 23.98110 23.99681 24.07382 24.34596 24.35119 24.45598 24.57050 24.61177 24.67078 24.74882 24.96398 24.97077 24.97674 24.99338 25.18508 25.24301 25.38056 25.39006 25.40575 25.41259 25.79975 25.80782 37.00773 48.22015 48.28727 48.30780 48.36950 50.25088 50.29486 50.51095 289.86660 289.89426 289.90054 289.93500 289.98337 290.00391 290.03499 290.09751 290.31368 290.34124 290.37492 290.446581021 .084351021 .16672 1021.190731021 .27417 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 Br Br O O O N C 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 H H -0.071010 0.075332 0.108124 0.091522 -0.610349 -0.618242 -0.873757 -1.191938 0.665039 -0.195227 -0.442972 -0.231745 -0.350543 -0.514395 0.689863 -0.544118 0.427655 0.828284 0.882839 -0.390764 -0.742310 0.530644 -0.121960 -0.237923 0.319290 -0.385893 0.094457 -0.118608 0.301053 -0.721008 0.219307 0.157878 0.218159 0.167172 0.163644 0.161717 0.158744 0.153656 0.181132 0.196896 0.175726 0.165141 0.160457 0.167428 0.158744 0.261584 0.155817 0.170236 0.155224 -0.00000 4.1342 2.4291 -4.5508 6.6108 -253.0372 -224.4964 -208.2259 22.4955 14.9291 -14.2635 -24.4507 4.0901 20.3606 22.4955 14.9291 -14.2635 397.8290 -69.8020 -71.0725 158.8377 -113.4143 -67.6266 63.8762 -45.0330 -48.8526 72.2417 -11547.7200 -5573.5488 -3988.9051 404.9489 20.9728 75.2776 -26.4235 38.3664 -48.0213 -2946.1447 -2417.4091 -1520.1945 -279.3009 149.8151 42.1268 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2024-09-07T00:00:00.000 0 Single Point Tralomethrin CONF15 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-11427.2066703 RMSD=4.870e-09 Dipole=0.67456,-1.5563144,1.9716506 Quadrupole=-5.8884631,11.7319544,-5.8434913,-4.6031795,-22.9233744,-12.2433012 PG=C01 [X(C22H19Br4N1O3)] 0 3.8491402675 -0.8247506424 0.1692475981 0 1.480512866 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