Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Deltamethrin-cis CONF54 water EM64L-G16RevC.01 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 126 126 782 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Br2NO3)] C1[X(C22H19Br2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 486.0482999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8643,-2.0495,-1.0601;.9885,.2248,-2.2181;-1.7294,1.3147,1.1159;-3.0909,.2542,2.5256;2.2789,-1.959,1.7048;.6335,3.6005,1.2602;-4.139,1.1992,-.8056;-3.1201,.1918,-1.2146;-3.616,.2079,.2253;-3.7934,2.6654,-.7297;-5.5615,.9538,-1.2491;-1.7467,.5714,-1.6069;-2.8094,.5803,1.3969;-.7224,-.271,-1.6379;-.9294,1.7355,2.2149;-.0858,.6224,2.7911;-.065,2.781,1.6644;.7183,-.1308,1.945;-.1139,.3697,4.1544;1.5042,-1.1415,2.4784;.6772,-.6452,4.6736;1.4888,-1.4006,3.8435;2.9545,-1.4713,.6119;3.0825,-2.3275,-.4725;3.5513,-.2174,.6025;3.8182,-1.9243,-1.5761;4.2694,.1788,-.5169;4.4089,-.6685,-1.6078;-3.5086,-.6632,-1.7609;-4.308,-.5872,.4751;-4.4345,3.1658,-.0024;-3.9763,3.129,-1.7006;-2.7616,2.8759,-.4605;-5.73,1.3829,-2.2383;-6.2687,1.417,-.5592;-5.793,-.1103,-1.303;-1.5738,1.5904,-1.9341;-1.5431,2.1899,2.9989;.7368,.0774,.8826;-.7453,.9604,4.8053;.6644,-.8494,5.7356;2.1065,-2.192,4.2482;2.6111,-3.3015,-.4497;3.4671,.4479,1.4525;3.9164,-2.593,-2.4211;4.731,1.1574,-.5271;4.9745,-.3525,-2.4743; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476485/Gau-682905.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476485/" 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 Deltamethrin-cis CONF54 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 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 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 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 (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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.8753 1.8734 1.336 1.423 1.2081 1.3664 1.3743 1.1501 1.4901 1.5228 1.5083 1.5102 1.523 1.4779 1.0865 1.4704 1.0833 1.0911 1.0913 1.0869 1.0913 1.0911 1.0903 1.3265 1.0842 1.5109 1.464 1.0945 1.3892 1.3869 1.387 1.0828 1.3875 1.0823 1.3895 1.3851 1.0815 1.0824 1.3876 1.3888 1.3863 1.0823 1.3878 1.0826 1.3881 1.082 1.3883 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 117.0425 121.1086 120.957 116.976 121.3392 114.6155 112.8632 122.3193 115.1884 123.4234 111.5481 113.6376 124.2587 114.4932 125.27 114.7261 110.6428 110.1662 109.2603 114.7194 107.4384 107.6887 107.2918 110.3455 110.8426 111.9053 107.8309 107.8307 107.9347 124.1029 118.0171 117.8167 122.2255 114.5261 123.2484 114.5508 122.4506 122.9813 112.9845 104.6393 111.1486 109.8719 110.2298 107.6979 119.3679 119.8561 120.7743 119.265 120.2112 120.5211 119.3118 120.2387 120.4494 122.6473 116.8053 120.4937 120.58 119.9202 119.4997 119.574 119.8196 120.6058 116.6062 122.4836 120.8121 119.4468 119.9096 120.6434 119.0511 121.071 119.8775 120.4749 119.343 120.1761 120.7719 119.1109 120.1144 119.4336 120.3304 120.236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.8826 estimate D2E/DX2|estimate D2E/DX2 178.5317 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 -1.652 178.3592 75.0619 -165.4387 -49.4664 38.4502 -144.2043 -145.7238 37.8541 -2.0667 -147.337 142.3924 -2.878 3.313 144.4841 -137.8898 3.2812 -153.0449 89.1473 -31.3489 -80.652 161.5402 41.0441 61.1638 -56.644 -177.1402 -87.5883 153.0299 32.4844 -155.8444 84.7738 -35.7717 59.661 -59.7208 179.7337 -0.7209 -143.9539 140.275 -2.958 161.5892 -21.3747 87.6259 -95.3381 -52.6568 124.3793 -52.6408 127.3705 20.4484 -159.5403 164.9285 -15.0602 -4.586 177.0085 178.3725 -0.0331 51.7405 -128.7336 -64.6966 114.8292 176.7685 -3.7057 179.2163 -0.1831 -0.305 -179.7045 -179.2513 0.6236 0.2678 -179.8573 177.2899 0.0396 -3.3126 179.4371 0.0361 179.8809 -179.8385 0.0063 -177.1475 2.5898 0.2586 179.9959 -0.297 179.9678 179.8576 0.1224 -176.3464 3.5274 0.1395 -179.9867 176.9972 -2.7654 0.7222 -179.0404 -0.8511 -179.9634 179.276 0.1637 -0.8893 179.723 178.8762 -0.5115 0.6869 -179.4032 179.7918 -0.2983 0.1932 -179.7168 179.5748 -0.3352 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 814 A 782 A 1276 814 3933.6577337764 47 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= 782 RedAO= T EigKep= 1.32D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.17D-07 NBFU= 780 Berny optimization. local minimum Step number 27 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00152 0.00318 0.00625 0.00812 0.01146 0.01601 0.01843 0.01932 0.02058 0.02155 0.02188 0.02239 0.02245 0.02247 0.02250 0.02251 0.02254 0.02255 0.02261 0.02262 0.02266 0.02271 0.02287 0.02317 0.02396 0.02537 0.02684 0.02892 0.03630 0.03792 0.03935 0.04562 0.04958 0.05303 0.05495 0.05652 0.05858 0.05974 0.06638 0.07754 0.07914 0.08246 0.09390 0.09896 0.09972 0.11204 0.13119 0.13188 0.15282 0.15830 0.15963 0.15981 0.15998 0.16000 0.16001 0.16002 0.16006 0.16010 0.16017 0.16028 0.16039 0.16055 0.16142 0.16161 0.17425 0.18406 0.19535 0.19672 0.20402 0.20600 0.21918 0.22022 0.22072 0.22863 0.23131 0.23550 0.23673 0.23982 0.24401 0.24588 0.25164 0.25471 0.26043 0.26265 0.28643 0.30275 0.30911 0.31497 0.31522 0.32038 0.34276 0.34420 0.34661 0.34675 0.34695 0.34773 0.34814 0.35118 0.35220 0.35394 0.35581 0.35625 0.35706 0.35707 0.35729 0.35748 0.35759 0.35777 0.35783 0.35818 0.36070 0.37765 0.37837 0.40749 0.42630 0.43295 0.43396 0.44765 0.47392 0.47634 0.47660 0.47745 0.47903 0.47932 0.48414 0.49783 0.50432 0.52165 0.57910 0.59869 0.67716 0.99898 1.34505 2.10999 -3.91181092e-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 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 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 3.61339 3.61145 2.55577 2.73623 2.30337 2.62103 2.63272 2.18022 2.83417 2.91003 2.86449 2.86711 2.91423 2.80122 2.05222 2.78111 2.04555 2.06678 2.06775 2.05715 2.06837 2.06740 2.06439 2.51373 2.04974 2.86869 2.77310 2.06397 2.63681 2.63458 2.62960 2.04455 2.63445 2.04724 2.63401 2.63055 2.04749 2.04696 2.63140 2.63294 2.63069 2.04648 2.63487 2.04582 2.63705 2.04848 2.63648 2.04873 2.04798 2.03725 2.10637 2.10403 2.04704 2.09853 2.00465 1.97822 2.13586 2.01965 2.15220 1.93785 1.98238 2.16534 2.00478 2.18520 2.00995 1.92784 1.91532 1.90726 1.98118 1.88335 1.88556 1.88858 1.91661 1.92782 1.95007 1.88626 1.88946 1.89203 2.17659 2.06155 2.04474 2.13316 1.99304 2.15698 2.00523 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-0.00031 -0.00034 -0.00032 -0.00035 -0.00030 -0.00033 -0.00003 -0.00001 0.00000 0.00002 0.00004 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00005 -0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00003 0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00004 -0.00003 -0.00000 0.00001 0.00004 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 3.61338 3.61144 2.55575 2.73619 2.30337 2.62104 2.63273 2.18022 2.83415 2.91005 2.86449 2.86711 2.91419 2.80124 2.05223 2.78111 2.04555 2.06678 2.06775 2.05715 2.06837 2.06740 2.06439 2.51372 2.04974 2.86871 2.77310 2.06397 2.63681 2.63458 2.62960 2.04455 2.63445 2.04725 2.63400 2.63056 2.04749 2.04696 2.63139 2.63294 2.63070 2.04648 2.63486 2.04582 2.63705 2.04848 2.63648 2.04873 2.04798 2.03725 2.10634 2.10404 2.04704 2.09854 2.00465 1.97821 2.13587 2.01965 2.15220 1.93787 1.98235 2.16525 2.00480 2.18523 2.00997 1.92785 1.91533 1.90724 1.98119 1.88334 1.88557 1.88858 1.91662 1.92783 1.95007 1.88625 1.88946 1.89202 2.17658 2.06154 2.04476 2.13317 1.99303 2.15698 2.00525 2.14102 2.13648 1.96032 1.82667 1.91555 1.94610 1.92592 1.88566 2.08597 2.08848 2.10865 2.07588 2.10239 2.10490 2.08462 2.09490 2.10363 2.13432 2.03621 2.11090 2.10121 2.09359 2.08838 2.08510 2.08025 2.11783 2.02737 2.13929 2.11466 2.08228 2.08207 2.11882 2.07531 2.10274 2.10512 2.10113 2.08424 2.09768 2.10609 2.08025 2.09684 2.08675 2.09874 2.09769 3.15498 3.11642 0.00875 -3.12775 1.33577 -2.83332 -0.81353 0.75366 -2.45112 -2.61421 0.59218 -0.05327 -2.60521 2.48284 -0.06910 0.05455 2.51733 -2.40377 0.05901 -2.70878 1.51252 -0.59715 -1.45158 2.76972 0.66005 1.01628 -1.04561 3.12791 -1.53812 2.66635 0.55870 -2.73735 1.46712 -0.64053 1.04035 -1.03837 3.13717 -0.00269 -2.50755 2.43998 -0.06488 2.85501 -0.31408 1.56214 -1.60694 -0.86494 2.24916 -0.94299 2.20377 0.32240 -2.81403 2.85216 -0.28427 -0.07394 3.10106 3.09490 -0.01328 0.87084 -2.25627 -1.17321 1.98287 3.01430 -0.11280 -3.13172 0.01258 -0.00479 3.13951 3.12957 -0.00308 0.00266 -3.12999 3.07927 0.00353 -0.06503 -3.14077 0.00080 -3.13908 3.13340 -0.00647 -3.07946 0.05971 -0.00016 3.13901 -0.00203 -3.14115 3.13785 -0.00127 -3.08132 0.06718 -0.00354 -3.13822 3.08927 -0.05980 0.01565 -3.13342 -0.01019 -3.13449 3.12433 0.00004 -0.01423 3.13242 3.13484 -0.00169 0.01153 -3.12813 3.13569 -0.00396 0.00084 3.14050 3.13733 -0.00619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001151 0.000297 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.635198e-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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9121 1.9111 1.3525 1.4479 1.2189 1.387 1.3932 1.1537 1.4998 1.5399 1.5158 1.5172 1.5421 1.4823 1.086 1.4717 1.0825 1.0937 1.0942 1.0886 1.0945 1.094 1.0924 1.3302 1.0847 1.518 1.4675 1.0922 1.3953 1.3942 1.3915 1.0819 1.3941 1.0834 1.3939 1.392 1.0835 1.0832 1.3925 1.3933 1.3921 1.0829 1.3943 1.0826 1.3955 1.084 1.3952 1.0841 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7258 120.686 120.5518 117.2865 120.237 114.8582 113.3436 122.3757 115.7175 123.3117 111.0307 113.5819 124.0649 114.8657 125.2029 115.1615 110.4568 109.7399 109.2778 113.5131 107.9079 108.0347 108.2079 109.8135 110.4561 111.7309 108.0745 108.2583 108.4051 124.7094 118.1182 117.1547 122.221 114.1926 123.5857 114.8915 122.6725 122.411 112.3172 104.66 109.7524 111.5044 110.3481 108.0401 119.5169 119.6607 120.8171 118.9395 120.4581 120.6023 119.4397 120.0291 120.5292 122.2891 116.665 120.9451 120.3905 119.954 119.6554 119.4675 119.189 121.3433 116.1604 122.5723 121.1608 119.306 119.2933 121.3995 118.9065 120.4779 120.6142 120.386 119.4181 120.1885 120.67 119.1892 120.1402 119.5621 120.249 120.1888 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 2 -1 180.7673 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 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158.6878 37.812 58.2244 -59.9137 179.2105 -88.1283 152.7699 32.0103 -156.8401 84.058 -36.7015 59.6053 -59.4965 179.7439 -0.1629 -143.6738 139.7928 -3.7182 163.6014 -17.9734 89.5278 -92.047 -49.5341 128.8911 -54.0267 126.2711 18.4766 -161.2256 163.414 -16.2882 -4.2375 177.6769 177.3235 -0.7621 49.9129 -129.2553 -67.2017 113.6301 172.7237 -6.4445 -179.4329 0.7211 -0.2746 179.8794 179.3088 -0.1776 0.1517 -179.3348 176.4309 0.2033 -3.7233 -179.9509 0.0463 -179.8551 179.5301 -0.3713 -176.4418 3.4203 -0.0101 179.852 -0.1163 -179.9754 179.7854 -0.0737 -176.5443 3.8509 -0.203 -179.8078 176.9996 -3.4284 0.8968 -179.5312 -0.5846 -179.5934 179.0116 0.0027 -0.8157 179.4741 179.6129 -0.0973 0.6612 -179.2276 179.6624 -0.2264 0.0483 179.9372 179.7557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0668850431 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 0 486.0482999999997 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0.1761238 0.1234120 0.0983856 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 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= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 1.44349013e+00 -5.40651350e-01 -3.01421929e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.001632445 -0.014926870 0.005389326 0.013393574 0.005614753 -0.004710132 0.001143107 0.003848073 -0.012023976 -0.004841953 -0.004741638 0.017538937 0.000728668 -0.012457266 0.002521851 0.005095082 0.005843168 -0.003003463 -0.003662532 0.004796491 -0.003065452 0.002391212 -0.002268968 -0.008005989 -0.001512402 -0.005587708 0.008281579 0.001620974 0.004445424 0.000411568 -0.004013438 -0.001365733 -0.000912172 -0.002751007 0.003407217 -0.002132187 -0.006072335 -0.002391955 -0.011237735 -0.005722384 0.005237259 0.000021790 0.006674207 0.005716181 0.007877314 -0.000665237 0.000088832 0.000384497 -0.003423992 -0.001026359 0.002041613 -0.000178272 0.000665283 -0.006167590 -0.002464879 0.003007778 0.003755851 -0.003735954 0.005086839 0.005366642 -0.000261112 -0.000897812 0.004972870 0.002024138 -0.003970369 0.002722434 0.003073450 0.002464779 -0.006722206 -0.001132231 -0.004840187 -0.000776547 0.000743949 0.003937088 0.003756150 0.000636685 -0.003243818 -0.003637227 0.002288602 0.004365488 0.000186796 0.002757885 0.001324261 -0.003972212 0.000888556 -0.000599536 0.000244610 0.000739300 0.000462049 0.001275083 -0.001369528 0.000415844 0.001515704 -0.000667338 0.000405662 -0.002059778 0.001650358 -0.001736916 0.001420674 0.000284138 0.001224862 -0.001931410 -0.000976556 0.001244433 0.001600114 0.000047880 -0.001739346 0.000043461 0.000727610 0.000303459 0.000347727 -0.001052926 -0.001313282 -0.001581771 0.000051418 -0.000332335 0.000071780 -0.000778846 0.000429871 0.000225763 -0.000096667 -0.000284185 0.001471179 0.000967820 -0.000695757 -0.001048231 -0.000935380 -0.000172089 0.001241059 -0.001216085 -0.000735152 0.000713200 0.000019899 -0.000872330 -0.001185284 0.000604369 0.001417792 -0.000046101 0.000610614 0.000446727 -0.001180107 0.017538937 0.004076567 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.80103424639 -6278.80103593306 -0.000001686671 -6278.80103589192 0.000000041138 -6278.80103597028 -0.000000078364 -6278.80103597108 -0.000000000791 -6278.80103597103 0.000000000042 -6278.80103597106 -0.000000000025 -6278.80103597103 0.000000000025 -6278.80103597134 -0.000000000311 -6278.80103597 9 6.267811880839e+03 -2.275703524010e+04 6.300552053022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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) PT192552.400S Sun Sep 8 10:37:43 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 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 0.020320 0.105595 0.189286 -0.297737 -0.001820 -0.332395 -0.192377 0.112906 -0.174894 -0.602110 -0.276059 -0.481804 -0.289058 0.011972 0.395666 0.782500 -0.388505 1.023312 -0.429858 -0.924447 -0.218599 -0.593470 -0.250255 -0.129176 0.099369 -0.127946 -0.160292 -0.234265 0.212519 0.203195 0.169041 0.170390 0.149460 0.171006 0.165543 0.161419 0.209895 0.246207 0.171871 0.162773 0.172086 0.169866 0.162994 0.177992 0.162291 0.164266 0.161327 -0.00000 -482.84357 -482.84036 -62.49629 -62.49306 -56.31674 -56.31362 -56.31278 -56.31257 -56.30948 -56.30932 -19.19171 -19.17280 -19.12978 -14.33717 -10.32444 -10.29122 -10.27335 -10.24907 -10.24189 -10.23694 -10.20682 -10.20674 -10.20106 -10.20024 -10.19907 -10.18897 -10.18588 -10.18407 -10.18390 -10.17864 -10.17748 -10.17694 -10.17525 -10.17206 -10.15932 -10.15898 -8.70598 -8.70277 -6.53765 -6.53473 -6.52446 -6.52390 -6.52101 -6.52060 -2.64853 -2.64555 -2.64483 -2.64441 -2.64167 -2.64137 -2.63393 -2.63393 -2.63048 -2.63047 -1.13289 -1.08733 -1.04251 -0.93665 -0.89855 -0.88109 -0.86345 -0.85946 -0.81679 -0.78586 -0.77248 -0.76091 -0.75628 -0.75352 -0.73704 -0.72826 -0.69364 -0.67088 -0.64889 -0.63167 -0.61492 -0.59964 -0.59423 -0.57658 -0.55880 -0.55096 -0.54043 -0.51837 -0.50580 -0.49642 -0.49302 -0.48952 -0.48303 -0.47753 -0.47537 -0.46202 -0.45291 -0.44535 -0.44151 -0.43753 -0.42904 -0.42120 -0.41833 -0.41197 -0.40941 -0.40286 -0.39689 -0.38941 -0.38401 -0.38235 -0.38034 -0.37601 -0.37416 -0.36919 -0.36328 -0.36256 -0.35875 -0.34982 -0.34705 -0.34085 -0.32989 -0.32416 -0.31393 -0.30565 -0.30191 -0.28994 -0.28345 -0.27131 -0.26502 -0.26083 -0.24749 -0.23226 -0.04686 -0.04572 -0.03666 -0.02707 -0.01858 -0.01259 -0.00784 -0.00358 -0.00013 0.00314 0.01198 0.01380 0.01560 0.01945 0.02798 0.02927 0.03118 0.03548 0.03721 0.04592 0.04677 0.04866 0.05123 0.05257 0.05369 0.06006 0.06259 0.06954 0.07195 0.07443 0.07716 0.07933 0.08203 0.08390 0.08818 0.09072 0.09409 0.09956 0.10079 0.10364 0.10705 0.10792 0.11233 0.11369 0.11655 0.11835 0.12291 0.12389 0.12582 0.12946 0.13185 0.13417 0.13749 0.13784 0.13995 0.14197 0.14540 0.14607 0.14910 0.15353 0.15573 0.15808 0.16067 0.16343 0.16666 0.16930 0.17056 0.17420 0.17594 0.17920 0.18176 0.18251 0.18583 0.18947 0.19050 0.19385 0.19826 0.19877 0.20141 0.20220 0.20554 0.20691 0.20808 0.21054 0.21278 0.21630 0.21897 0.22018 0.22187 0.22495 0.22597 0.22620 0.22680 0.22808 0.23382 0.23486 0.23670 0.23776 0.23830 0.24125 0.24263 0.24681 0.24770 0.25193 0.25316 0.25529 0.25797 0.25907 0.26085 0.26487 0.26569 0.26608 0.26932 0.27139 0.27336 0.27972 0.28123 0.28376 0.28601 0.28750 0.29125 0.29169 0.29468 0.30104 0.30183 0.30474 0.30726 0.30806 0.31553 0.31700 0.31795 0.31861 0.32347 0.32630 0.32932 0.33393 0.33597 0.34308 0.34626 0.34840 0.35118 0.35414 0.35719 0.35964 0.36687 0.36819 0.37462 0.37520 0.38227 0.38975 0.39323 0.39612 0.40322 0.40699 0.40972 0.41258 0.41963 0.42389 0.42993 0.43976 0.44120 0.45041 0.45262 0.45867 0.46074 0.46888 0.47811 0.48500 0.48639 0.49902 0.50535 0.51261 0.51676 0.52202 0.52990 0.53262 0.54003 0.54208 0.55012 0.55526 0.55931 0.56090 0.56449 0.56702 0.56851 0.57943 0.57955 0.58095 0.59062 0.59678 0.59931 0.60391 0.60611 0.61327 0.61760 0.62047 0.62937 0.63048 0.63650 0.63876 0.64214 0.64470 0.65153 0.65321 0.65759 0.66431 0.66629 0.67065 0.67237 0.67994 0.68181 0.68596 0.68756 0.69079 0.69402 0.69879 0.70218 0.70654 0.70769 0.71078 0.71393 0.71624 0.72203 0.72291 0.72961 0.72995 0.73374 0.73993 0.74235 0.74540 0.74740 0.75471 0.75789 0.76098 0.76602 0.76819 0.77815 0.77961 0.78083 0.79195 0.79638 0.80100 0.80191 0.80413 0.80950 0.81829 0.82510 0.82666 0.83077 0.83311 0.83702 0.84297 0.84854 0.85022 0.85846 0.86090 0.86960 0.87184 0.87867 0.88881 0.89601 0.89782 0.90395 0.90835 0.91684 0.92092 0.92920 0.93477 0.94197 0.94891 0.95334 0.96147 0.96466 0.96844 0.97148 0.97348 0.99018 0.99873 1.00342 1.00930 1.01938 1.02661 1.03216 1.03772 1.04329 1.04882 1.05687 1.06243 1.07081 1.07402 1.07733 1.08812 1.09178 1.09776 1.10522 1.11111 1.11435 1.12655 1.13526 1.13948 1.14338 1.14947 1.15359 1.16551 1.17968 1.19207 1.20136 1.21000 1.22880 1.23360 1.23608 1.26162 1.27985 1.29474 1.30341 1.30980 1.31725 1.33435 1.34288 1.34812 1.36184 1.36543 1.37469 1.39390 1.39842 1.40328 1.41406 1.42239 1.42877 1.45101 1.46510 1.47557 1.48437 1.48587 1.48896 1.49530 1.50868 1.51560 1.52001 1.52555 1.52819 1.53662 1.54999 1.55413 1.56304 1.56920 1.57502 1.57639 1.57764 1.58480 1.58579 1.59238 1.60173 1.60304 1.61640 1.62807 1.63250 1.64261 1.65062 1.65856 1.66435 1.66674 1.67147 1.68052 1.68343 1.69203 1.69505 1.70482 1.70824 1.71779 1.72543 1.73004 1.74055 1.74553 1.74833 1.75325 1.76305 1.76756 1.76986 1.78094 1.78926 1.79518 1.81016 1.81930 1.82770 1.83313 1.83925 1.84854 1.85768 1.86391 1.87120 1.87876 1.89585 1.90666 1.91358 1.91872 1.92406 1.93110 1.93696 1.94117 1.94900 1.95064 1.95667 1.95745 1.97605 1.97956 1.98052 1.98715 2.00023 2.00417 2.01254 2.01454 2.01920 2.02510 2.03395 2.04682 2.05601 2.06296 2.07104 2.08230 2.08570 2.08790 2.09356 2.09506 2.10095 2.10389 2.11404 2.12296 2.13762 2.14652 2.16055 2.17242 2.18735 2.19096 2.20142 2.21140 2.21804 2.22986 2.23380 2.25694 2.26221 2.26766 2.28487 2.30292 2.32633 2.32900 2.34357 2.34717 2.35861 2.40397 2.41356 2.42081 2.43582 2.43732 2.44740 2.45671 2.46119 2.47478 2.48104 2.49503 2.50688 2.51635 2.52325 2.53159 2.54203 2.55862 2.56891 2.58934 2.61556 2.62925 2.63316 2.63877 2.65374 2.66420 2.66966 2.67835 2.70101 2.71122 2.72303 2.72464 2.72833 2.73564 2.73896 2.74640 2.76166 2.76235 2.76723 2.77295 2.77705 2.77764 2.78819 2.78893 2.79236 2.79978 2.80672 2.80916 2.82051 2.83017 2.83300 2.84040 2.84897 2.85595 2.85702 2.86885 2.87911 2.88734 2.89492 2.90259 2.91709 2.92450 2.92639 2.93927 2.94493 2.95222 2.95885 2.96723 2.97140 2.98650 2.99934 3.00663 3.01432 3.04797 3.06862 3.07170 3.08788 3.09662 3.10550 3.10645 3.11565 3.12795 3.13779 3.16164 3.16354 3.17617 3.19171 3.20636 3.22329 3.22968 3.24335 3.25944 3.28118 3.29728 3.32835 3.35081 3.35932 3.37970 3.39004 3.39790 3.41984 3.45387 3.46461 3.52121 3.54389 3.55325 3.58223 3.60494 3.62557 3.64207 3.65296 3.68213 3.70206 3.70645 3.73087 3.79076 3.80405 3.82897 3.84371 3.85666 3.91859 3.97564 3.99047 3.99954 4.01522 4.02706 4.03768 4.08736 4.10208 4.11211 4.14404 4.15550 4.17235 4.17860 4.18384 4.19263 4.21425 4.22432 4.23983 4.24789 4.26276 4.27564 4.29315 4.31394 4.34713 4.42178 4.55080 4.56628 4.57748 4.59579 4.64480 4.84466 4.85634 5.11631 5.16078 5.17055 5.24498 5.43530 5.44414 5.65284 5.87968 5.90543 6.83239 6.86648 7.61797 7.64049 7.67244 7.71949 7.77190 7.78233 23.57256 23.61344 23.63939 23.77753 23.80927 23.87914 23.88964 23.94796 23.95232 23.96017 23.97275 23.97645 23.99647 24.00519 24.07267 24.07732 24.09149 24.10433 24.18361 24.19821 24.22123 24.35256 35.87452 48.07701 48.10496 49.93656 49.98037 50.02011 289.81363 289.83562 289.86587 289.91473 289.98818 290.003351020 .904281020 .94039 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 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 0.018088 0.092919 0.172172 -0.305566 -0.010409 -0.319456 -0.197879 0.108781 -0.136552 -0.595895 -0.272571 -0.513129 -0.313258 0.090802 0.447056 0.805919 -0.469455 0.996727 -0.421785 -0.953872 -0.226938 -0.568916 -0.247909 -0.128511 0.153871 -0.169485 -0.214215 -0.209474 0.213444 0.205117 0.168946 0.171927 0.148804 0.172452 0.167289 0.162798 0.212738 0.245377 0.170067 0.165934 0.174731 0.172086 0.164332 0.180071 0.164473 0.166010 0.162342 -0.00000 1.39754275e+00 -5.79654475e-01 -3.57694445e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5522 -1.4733 -0.9092 3.9516 -172.8547 -175.3277 -203.6041 -7.8374 2.1102 -0.3099 11.0741 8.6011 -19.6752 -7.8374 2.1102 -0.3099 82.9282 -29.4686 -117.6567 -26.3004 -115.5601 26.6073 -22.5205 -77.8901 -17.0883 28.0234 -8583.5970 -4326.0673 -2499.4860 38.3210 -54.9195 57.8033 -69.2639 -95.2718 -122.2744 -2147.2395 -1707.0142 -1183.3655 56.4081 103.3690 4.3581 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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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) 0 1-A -6278.801036 3.257E-9 5.651E-6 5.9883984,-11.6388213,5.6504229,-7.1739672,6.6005374,1.0673519 C01 [X(C22H19Br2N1O3)] -1.4781277 0.017178 -0.4815744 -0.000000387 0.000003125 -0.000001351 -0.000000515 0.000005346 -0.000001099 0.000011794 -0.000002219 0.000014842 0.000000608 -0.000003520 -0.000004731 -0.000006918 -0.000013106 0.000002405 -0.000000742 0.000000263 0.000002586 0.000015616 0.000006356 0.000001530 -0.000013524 0.000001991 0.000005184 0.000002376 -0.000010972 0.000000237 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Gaussian 16 GINC-GARGANTILLA ALCAMI Optimization Deltamethrin-cis CONF54 water EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 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Optimization Deltamethrin-cis CONF54 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 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 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 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 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 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.9121 1.9111 1.3525 1.4479 1.2189 1.387 1.3932 1.1537 1.4998 1.5399 1.5158 1.5172 1.5421 1.4823 1.086 1.4717 1.0825 1.0937 1.0942 1.0886 1.0945 1.094 1.0924 1.3302 1.0847 1.518 1.4675 1.0922 1.3953 1.3942 1.3915 1.0819 1.3941 1.0834 1.3939 1.392 1.0835 1.0832 1.3925 1.3933 1.3921 1.0829 1.3943 1.0826 1.3955 1.084 1.3952 1.0841 1.0837 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.7258 120.686 120.5518 117.2865 120.237 114.8582 113.3436 122.3757 115.7175 123.3117 111.0307 113.5819 124.0649 114.8657 125.2029 115.1615 110.4568 109.7399 109.2778 113.5131 107.9079 108.0347 108.2079 109.8135 110.4561 111.7309 108.0745 108.2583 108.4051 124.7094 118.1182 117.1547 122.221 114.1926 123.5857 114.8915 122.6725 122.411 112.3172 104.66 109.7524 111.5044 110.3481 108.0401 119.5169 119.6607 120.8171 118.9395 120.4581 120.6023 119.4397 120.0291 120.5292 122.2891 116.665 120.9451 120.3905 119.954 119.6554 119.4675 119.189 121.3433 116.1604 122.5723 121.1608 119.306 119.2933 121.3995 118.9065 120.4779 120.6142 120.386 119.4181 120.1885 120.67 119.1892 120.1402 119.5621 120.249 120.1888 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 2 2 -1 -2 180.7673 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.5582 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 0.5147 -179.1921 76.5209 -162.3498 -46.6249 43.1646 -140.4557 -149.7764 33.9389 -3.0516 -149.2684 142.2556 -3.9612 3.1222 144.2343 -137.73 3.382 -155.207 86.6549 -34.2209 -83.1741 158.6878 37.812 58.2244 -59.9137 179.2105 -88.1283 152.7699 32.0103 -156.8401 84.058 -36.7015 59.6053 -59.4965 179.7439 -0.1629 -143.6738 139.7928 -3.7182 163.6014 -17.9734 89.5278 -92.047 -49.5341 128.8911 -54.0267 126.2711 18.4766 -161.2256 163.414 -16.2882 -4.2375 177.6769 177.3235 -0.7621 49.9129 -129.2553 -67.2017 113.6301 172.7237 -6.4445 -179.4329 0.7211 -0.2746 179.8794 179.3088 -0.1776 0.1517 -179.3348 176.4309 0.2033 -3.7233 -179.9509 0.0463 -179.8551 179.5301 -0.3713 -176.4418 3.4203 -0.0101 179.852 -0.1163 -179.9754 179.7854 -0.0737 -176.5443 3.8509 -0.203 -179.8078 176.9996 -3.4284 0.8968 -179.5312 -0.5846 -179.5934 179.0116 0.0027 -0.8157 179.4741 179.6129 -0.0973 0.6612 -179.2276 179.6624 -0.2264 0.0483 179.9372 179.7557 -0.3554 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00147 0.00205 0.00265 0.00401 0.00868 0.01209 0.01612 0.01728 0.01734 0.01743 0.01788 0.01823 0.01871 0.01949 0.01987 0.02103 0.02207 0.02218 0.02314 0.02360 0.02461 0.02563 0.02611 0.02757 0.02841 0.02928 0.02981 0.03170 0.03254 0.03323 0.04150 0.04308 0.04425 0.04501 0.04554 0.04635 0.04791 0.05243 0.05976 0.06078 0.06229 0.07641 0.07828 0.08284 0.08779 0.09403 0.10134 0.10596 0.10769 0.10834 0.11049 0.11125 0.11370 0.11615 0.11844 0.12079 0.12121 0.12291 0.12329 0.12386 0.12434 0.13951 0.14096 0.14752 0.15206 0.15646 0.16183 0.17222 0.17377 0.17771 0.18050 0.18159 0.18529 0.19046 0.19244 0.19416 0.19657 0.20256 0.21531 0.21949 0.22180 0.22406 0.23269 0.24544 0.24919 0.26306 0.26656 0.28221 0.29073 0.29980 0.30290 0.31602 0.31796 0.32274 0.32913 0.32998 0.33088 0.33282 0.33390 0.33722 0.33856 0.34172 0.34785 0.35027 0.35537 0.35553 0.35623 0.35669 0.35759 0.35831 0.35891 0.36044 0.36050 0.36104 0.36205 0.36524 0.37717 0.39282 0.40871 0.41276 0.43232 0.45534 0.46081 0.46293 0.46510 0.46630 0.48676 0.50728 0.52085 0.61277 0.63578 0.78549 1.21110 2.06323 Angle between quadratic step and forces= 77.73 degrees. 1 2 0.00047210 0.00000019 0.00000005 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 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 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 3.61339 3.61145 2.55577 2.73623 2.30337 2.62103 2.63272 2.18022 2.83417 2.91003 2.86449 2.86711 2.91423 2.80122 2.05222 2.78111 2.04555 2.06678 2.06775 2.05715 2.06837 2.06740 2.06439 2.51373 2.04974 2.86869 2.77310 2.06397 2.63681 2.63458 2.62960 2.04455 2.63445 2.04724 2.63401 2.63055 2.04749 2.04696 2.63140 2.63294 2.63069 2.04648 2.63487 2.04582 2.63705 2.04848 2.63648 2.04873 2.04798 2.03725 2.10637 2.10403 2.04704 2.09853 2.00465 1.97822 2.13586 2.01965 2.15220 1.93785 1.98238 2.16534 2.00478 2.18520 2.00995 1.92784 1.91532 1.90726 1.98118 1.88335 1.88556 1.88858 1.91661 1.92782 1.95007 1.88626 1.88946 1.89203 2.17659 2.06155 2.04474 2.13316 1.99304 2.15698 2.00523 2.14104 2.13647 1.96031 1.82666 1.91554 1.94612 1.92594 1.88566 2.08596 2.08847 2.10866 2.07589 2.10239 2.10491 2.08462 2.09490 2.10363 2.13435 2.03619 2.11089 2.10121 2.09359 2.08838 2.08510 2.08024 2.11784 2.02738 2.13929 2.11466 2.08228 2.08206 2.11882 2.07531 2.10274 2.10512 2.10113 2.08424 2.09768 2.10609 2.08024 2.09684 2.08675 2.09874 2.09769 3.15498 3.11643 0.00898 -3.12749 1.33554 -2.83354 -0.81376 0.75336 -2.45141 -2.61409 0.59234 -0.05326 -2.60523 2.48283 -0.06914 0.05449 2.51736 -2.40384 0.05903 -2.70887 1.51241 -0.59727 -1.45166 2.76962 0.65994 1.01621 -1.04569 3.12781 -1.53813 2.66634 0.55869 -2.73738 1.46709 -0.64056 1.04031 -1.03841 3.13712 -0.00284 -2.50758 2.43984 -0.06489 2.85538 -0.31370 1.56255 -1.60652 -0.86453 2.24957 -0.94294 2.20385 0.32248 -2.81392 2.85211 -0.28428 -0.07396 3.10105 3.09488 -0.01330 0.87114 -2.25593 -1.17289 1.98322 3.01460 -0.11248 -3.13169 0.01259 -0.00479 3.13949 3.12953 -0.00310 0.00265 -3.12998 3.07930 0.00355 -0.06498 -3.14074 0.00081 -3.13906 3.13339 -0.00648 -3.07949 0.05969 -0.00018 3.13901 -0.00203 -3.14116 3.13785 -0.00129 -3.08128 0.06721 -0.00354 -3.13824 3.08923 -0.05984 0.01565 -3.13341 -0.01020 -3.13450 3.12434 0.00005 -0.01424 3.13241 3.13484 -0.00170 0.01154 -3.12811 3.13570 -0.00395 0.00084 3.14050 3.13733 -0.00620 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 0.00001 0.00002 0.00000 -0.00000 -0.00000 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Displacement|RMS Displacement| 0.000021 0.000003 0.002048 0.000472 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -9.978956e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3909.9223698929 47 47 47 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 -0.0669102719 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.222523 0.000000 4.188701 4.453215 0.000000 4.965949 6.338537 2.252275 0.000000 4.028496 4.595684 5.208832 5.920269 0.000000 6.415921 4.895339 3.312949 5.177447 5.961984 0.000000 4.687494 5.447911 3.105452 3.638999 7.518720 5.770683 0.000000 3.231918 4.271743 2.942429 3.775306 6.393862 5.686205 1.499780 0.000000 3.874364 5.272529 2.372000 2.374079 6.386138 5.571856 1.539921 1.542146 0.000000 5.628305 5.588379 3.084672 4.102840 7.974980 4.960946 1.515823 2.618830 2.649532 0.000000 5.639930 6.710623 4.548312 4.593139 8.798473 7.236018 1.517211 2.576357 2.576353 2.534212 0.000000 2.858639 2.854272 2.817029 4.391516 5.684723 4.847304 2.612963 1.482343 2.662040 3.065269 3.871655 0.000000 4.214008 5.315950 1.352454 1.218893 5.697173 4.608137 2.660095 2.675970 1.471699 3.129664 3.857171 3.204843 0.000000 1.912121 1.911097 3.354085 4.895041 4.678406 5.089863 3.836227 2.492461 3.515858 4.362226 5.035013 1.330207 3.833680 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6.134519 8.365913 7.300051 3.863312 3.400866 3.404749 2.155348 2.154439 1.083744 8.606516 9.871808 10.523177 9.717044 8.789982 10.969716 11.681509 10.952606 6.975241 9.004651 5.529674 9.399589 9.293731 7.508488 4.306849 4.301222 2.486505 2.484499 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0095,-1.5164,-1.9028;-1.0257,-2.1404,1.0844;2.0302,1.0753,.6943;3.0794,2.2584,-.9094;-2.7561,1.3584,-1.3413;.5705,1.7498,3.5909;4.22,-1.0456,.1028;2.9023,-1.4861,-.4619;3.4424,-.0859,-.8168;4.3615,-.7398,1.5806;5.4735,-1.6411,-.5106;1.7082,-1.7065,.3885;2.8553,1.1879,-.3713;.4604,-1.7899,-.0649;1.4076,2.2939,1.1676;.257,2.7353,.2812;.9494,1.9742,2.5245;-.7329,1.8162,-.0688;.211,4.0476,-.1872;-1.7758,2.2305,-.8916;-.8401,4.444,-1.0128;-1.8371,3.5394,-1.3671;-3.3282,.426,-.4786;-3.7611,-.7632,-1.0596;-3.5352,.6843,.8747;-4.4081,-1.7107,-.2713;-4.1716,-.28,1.6553;-4.6103,-1.4775,1.0896;2.9554,-2.1527,-1.3175;3.8448,.0122,-1.8169;5.1926,-.046,1.7364;4.5889,-1.6639,2.1207;3.4682,-.2998,2.0205;5.7274,-2.5762,-.0015;6.3174,-.9539,-.399;5.3412,-1.8552,-1.5737;1.8569,-1.8341,1.4553;2.1559,3.0861,1.2411;-.6904,.7987,.2965;.9921,4.7477,.0837;-.8829,5.4612,-1.3835;-2.6604,3.8307,-2.0078;-3.5815,-.9339,-2.1139;-3.2007,1.6158,1.3134;-4.74,-2.6399,-.7203;-4.3273,-.0873,2.7108;-5.1031,-2.222,1.7038; 0.1761238 0.1234120 0.0983856 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= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80103597123 -6278.80103597 1 6.267811880960e+03 -2.275703524272e+04 6.300552055520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14518 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= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 8.24D-14 1.00D-09 XBig12= 3.15D+02 5.78D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 8.24D-14 1.00D-09 XBig12= 6.91D+01 9.35D-01. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 1.59D+00 8.36D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 1.06D-02 7.96D-03. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 2.87D-05 4.51D-04. 135 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 5.47D-08 1.33D-05. 61 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.02D-10 8.21D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.88D-13 2.91D-08. 2 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.79D-16 1.41D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 906 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 441.44 Bohr**3. 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1.39390 1.39842 1.40328 1.41406 1.42239 1.42877 1.45101 1.46510 1.47557 1.48437 1.48587 1.48896 1.49530 1.50868 1.51560 1.52001 1.52555 1.52819 1.53662 1.54999 1.55413 1.56304 1.56920 1.57502 1.57639 1.57764 1.58480 1.58579 1.59238 1.60173 1.60304 1.61640 1.62807 1.63250 1.64261 1.65062 1.65856 1.66435 1.66674 1.67147 1.68052 1.68343 1.69203 1.69505 1.70482 1.70824 1.71779 1.72543 1.73004 1.74055 1.74553 1.74833 1.75325 1.76305 1.76756 1.76986 1.78094 1.78926 1.79518 1.81016 1.81930 1.82770 1.83313 1.83925 1.84854 1.85768 1.86391 1.87120 1.87876 1.89585 1.90666 1.91358 1.91872 1.92406 1.93110 1.93696 1.94117 1.94900 1.95064 1.95667 1.95745 1.97605 1.97956 1.98052 1.98715 2.00023 2.00417 2.01254 2.01454 2.01920 2.02510 2.03395 2.04682 2.05601 2.06296 2.07104 2.08230 2.08570 2.08790 2.09356 2.09506 2.10095 2.10389 2.11404 2.12296 2.13762 2.14652 2.16055 2.17242 2.18735 2.19096 2.20142 2.21140 2.21804 2.22986 2.23380 2.25694 2.26221 2.26766 2.28487 2.30292 2.32633 2.32900 2.34357 2.34717 2.35861 2.40397 2.41356 2.42081 2.43582 2.43732 2.44740 2.45671 2.46119 2.47478 2.48104 2.49503 2.50688 2.51635 2.52325 2.53159 2.54203 2.55862 2.56891 2.58934 2.61556 2.62925 2.63316 2.63877 2.65374 2.66420 2.66966 2.67835 2.70101 2.71122 2.72303 2.72464 2.72833 2.73564 2.73896 2.74640 2.76166 2.76235 2.76723 2.77295 2.77705 2.77764 2.78819 2.78893 2.79236 2.79978 2.80672 2.80916 2.82051 2.83017 2.83300 2.84040 2.84897 2.85595 2.85702 2.86885 2.87911 2.88734 2.89492 2.90259 2.91709 2.92450 2.92639 2.93927 2.94493 2.95222 2.95885 2.96723 2.97140 2.98650 2.99934 3.00663 3.01432 3.04797 3.06862 3.07170 3.08788 3.09662 3.10550 3.10645 3.11565 3.12795 3.13779 3.16164 3.16354 3.17617 3.19171 3.20636 3.22329 3.22968 3.24335 3.25944 3.28118 3.29728 3.32835 3.35081 3.35932 3.37970 3.39004 3.39790 3.41984 3.45387 3.46461 3.52121 3.54389 3.55325 3.58223 3.60494 3.62557 3.64207 3.65296 3.68213 3.70206 3.70645 3.73087 3.79076 3.80405 3.82897 3.84371 3.85666 3.91859 3.97564 3.99047 3.99954 4.01522 4.02706 4.03768 4.08736 4.10208 4.11211 4.14404 4.15550 4.17235 4.17860 4.18384 4.19263 4.21425 4.22432 4.23983 4.24789 4.26276 4.27564 4.29315 4.31394 4.34713 4.42178 4.55080 4.56628 4.57748 4.59579 4.64480 4.84466 4.85634 5.11631 5.16078 5.17055 5.24498 5.43530 5.44414 5.65284 5.87968 5.90543 6.83239 6.86648 7.61797 7.64049 7.67244 7.71949 7.77190 7.78233 23.57256 23.61344 23.63939 23.77753 23.80927 23.87914 23.88964 23.94796 23.95232 23.96017 23.97275 23.97645 23.99647 24.00519 24.07267 24.07732 24.09149 24.10433 24.18361 24.19821 24.22123 24.35256 35.87452 48.07701 48.10496 49.93656 49.98037 50.02011 289.81363 289.83562 289.86587 289.91473 289.98818 290.003351020 .904281020 .94039 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 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 0.018088 0.092919 0.172172 -0.305566 -0.010409 -0.319457 -0.197879 0.108781 -0.136552 -0.595895 -0.272571 -0.513129 -0.313258 0.090802 0.447057 0.805919 -0.469455 0.996727 -0.421785 -0.953872 -0.226939 -0.568916 -0.247909 -0.128511 0.153871 -0.169485 -0.214215 -0.209474 0.213444 0.205117 0.168946 0.171927 0.148804 0.172452 0.167289 0.162798 0.212738 0.245377 0.170067 0.165934 0.174731 0.172086 0.164332 0.180071 0.164473 0.166010 0.162342 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 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 0.018088 0.092919 0.172172 -0.305566 -0.010409 -0.319457 -0.197879 0.322225 0.068565 -0.106219 0.229969 -0.300391 -0.313258 0.090802 0.692433 0.805919 -0.469455 1.166794 -0.255850 -0.953872 -0.052207 -0.396830 -0.247909 0.035821 0.333942 -0.005012 -0.048204 -0.047131 -0.00000 1.39754314e+00 -5.79654557e-01 -3.57694984e-01 4.54777546e+02 4.45776429e+01 4.43783445e+02 3.00677272e+00 -3.07948598e+01 4.25747636e+02 -7.1688 -0.0070 -0.0058 -0.0056 5.2255 9.0676 10.8517 24.0019 29.3672 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.5372 23.6280 28.9132 41.6989 47.3075 52.9254 62.4969 67.4802 69.8952 75.9593 89.9908 98.8620 122.4371 143.3978 160.3787 184.8803 193.7523 210.4195 215.6650 230.8325 242.9081 257.3967 270.1701 280.8269 314.5506 320.5963 321.7415 379.6893 395.7261 410.8340 420.1200 424.3184 427.9130 446.5713 462.8904 474.1126 498.0092 543.4385 553.0771 571.0890 583.5534 594.0574 627.0081 640.8362 664.7110 667.3492 700.8952 706.2632 721.6601 749.0285 756.8488 774.1161 796.3272 811.4197 838.7521 843.1280 853.1677 868.7438 886.5457 904.4701 917.2365 923.8762 953.2618 968.4636 975.7841 985.1008 986.7413 999.5294 1000.8264 1003.9306 1013.9467 1016.0111 1017.2444 1026.2730 1042.3626 1058.1658 1077.9733 1100.6388 1109.0162 1138.2837 1160.6479 1161.5625 1173.6086 1185.8050 1187.0426 1219.5052 1226.9023 1257.3017 1278.7635 1283.3235 1314.8550 1324.6243 1328.7429 1337.9272 1347.7481 1348.4706 1354.2971 1372.8037 1410.0536 1417.1907 1432.4817 1469.6384 1471.1493 1479.2859 1481.6891 1494.4501 1500.2810 1511.4157 1516.6696 1621.5146 1625.4157 1637.7190 1638.8693 1650.4299 1680.6374 2322.6557 3021.4521 3032.0044 3082.7161 3086.0100 3087.2722 3099.8084 3133.0818 3136.2788 3170.2735 3171.5203 3178.7185 3182.1655 3182.2533 3189.8600 3193.3257 3198.9119 3201.1363 3202.9058 3210.3931 10.4813 6.7872 8.9506 12.7076 12.5745 6.2145 6.6114 8.2688 4.0048 7.2884 7.2415 6.6435 3.9289 5.0598 5.4727 3.8462 3.7688 2.5561 2.4661 4.0719 2.9219 2.9137 2.8076 2.3332 5.6947 6.0545 5.0722 5.4063 3.0194 5.4278 3.0353 4.9235 5.3751 3.7882 3.4762 3.7579 3.1832 4.5376 7.4009 4.4367 7.7648 5.7205 6.3330 6.0675 4.8647 4.9432 2.1147 2.1678 4.9751 3.3929 3.6862 1.9826 5.6811 1.6882 1.2910 4.2813 5.0307 2.8077 1.9710 1.5530 1.4318 1.5104 2.7722 4.4099 1.9164 1.4240 1.3583 2.7241 1.3706 1.3017 5.7438 2.7982 2.2678 3.0805 2.0689 2.2238 1.3405 1.4944 1.6204 1.7333 2.5778 1.8745 1.0982 1.1372 1.1460 2.3431 2.9691 2.9437 2.3348 2.5939 1.1999 2.4269 1.9078 1.5353 1.9208 1.8583 2.0812 1.5135 1.3377 1.4537 1.7034 2.6608 1.0428 1.0494 2.3716 1.0905 1.1433 2.3144 2.3703 5.8589 6.1329 5.9136 6.4917 8.3018 11.1127 12.6704 1.0354 1.0398 1.1025 1.1019 1.0845 1.1029 1.0873 1.0974 1.0865 1.0886 1.0898 1.0889 1.0881 1.0933 1.0925 1.0943 1.0970 1.0974 1.0908 0.0005 0.0022 0.0044 0.0130 0.0166 0.0103 0.0152 0.0222 0.0115 0.0248 0.0346 0.0383 0.0347 0.0613 0.0829 0.0775 0.0834 0.0667 0.0676 0.1278 0.1016 0.1137 0.1207 0.1084 0.3320 0.3666 0.3094 0.4592 0.2786 0.5398 0.3156 0.5223 0.5799 0.4451 0.4388 0.4977 0.4651 0.7895 1.3339 0.8525 1.5579 1.1894 1.4669 1.4681 1.2664 1.2971 0.6121 0.6371 1.5266 1.1216 1.2441 0.7000 2.1226 0.6549 0.5351 1.7931 2.1575 1.2485 0.9127 0.7485 0.7097 0.7596 1.4842 2.4369 1.0751 0.8142 0.7792 1.6035 0.8089 0.7730 3.4792 1.7019 1.3826 1.9116 1.3245 1.4671 0.9177 1.0666 1.1742 1.3232 2.0460 1.4901 0.8912 0.9422 0.9515 2.0531 2.6333 2.7417 2.2494 2.5170 1.2222 2.5089 1.9846 1.6192 2.0557 1.9909 2.2490 1.6806 1.5671 1.7203 2.0594 3.3859 1.3298 1.3530 3.0676 1.4350 1.5163 3.1150 3.2124 9.0763 9.5465 9.3451 10.2729 13.3234 18.4935 40.2727 5.5692 5.6319 6.1731 6.1826 6.0900 6.2438 6.2885 6.3599 6.4339 6.4515 6.4881 6.4969 6.4924 6.5545 6.5637 6.5978 6.6234 6.6329 6.6240 0.7457 0.9674 0.5207 1.7969 1.7453 1.3663 0.5380 3.2791 0.7872 4.4658 2.9502 4.8017 0.9280 2.5855 2.0549 2.7629 3.1082 0.6663 2.1092 1.9345 2.2190 7.6326 1.1855 8.7405 2.9531 7.6702 5.9587 5.5140 4.6357 11.5958 1.8091 17.9779 22.3513 2.3488 8.1114 16.0346 27.5011 12.7803 8.5636 18.1363 1.0636 3.3603 2.7268 4.4113 7.7428 7.6229 77.7943 34.3134 45.6671 10.4998 90.2777 140.1900 16.7274 56.2708 4.9652 84.4023 23.8358 53.9928 8.4112 48.4345 8.1971 8.7654 71.5759 44.2872 13.7788 2.5961 0.2624 17.8151 1.2343 0.7094 0.2733 27.0008 18.5628 142.7892 22.6158 175.4261 114.9460 18.9175 4.6499 68.6854 37.7262 35.4361 2.3591 12.9107 26.7147 174.0731 86.7753 616.1687 331.5506 163.8319 3.8537 23.3733 19.0841 27.3139 6.8535 1.8302 54.7541 36.8992 12.0128 21.5888 18.3203 56.1103 2.2076 11.0810 20.2674 17.4173 0.4066 274.6773 32.0449 217.6334 25.7360 15.0302 10.6562 35.1562 964.8447 27.1986 43.1668 57.5059 11.7656 73.2116 7.9858 43.7985 2.8389 19.1519 0.6101 14.5336 14.6385 2.8259 2.8287 29.3797 8.5741 7.1926 0.9808 6.0902 5.5072 0.07 0.24 0.02 -0.00 -0.02 -0.06 -0.04 -0.07 -0.04 -0.01 -0.10 -0.04 -0.13 0.01 0.07 -0.05 -0.03 -0.06 0.02 -0.05 0.08 0.05 -0.10 0.04 0.02 -0.09 0.02 -0.05 -0.01 0.08 0.06 -0.02 0.14 0.03 -0.12 0.01 -0.01 -0.09 -0.02 0.03 0.01 -0.01 -0.03 -0.06 -0.06 -0.02 -0.06 -0.08 -0.04 -0.04 -0.06 -0.08 -0.03 0.01 0.05 -0.09 -0.17 -0.07 -0.03 -0.01 0.06 -0.09 -0.19 -0.00 -0.06 -0.10 -0.08 -0.01 0.09 -0.09 -0.01 0.10 -0.03 -0.01 0.10 -0.04 -0.02 0.13 0.02 -0.03 0.12 0.02 -0.03 0.14 0.10 -0.12 0.06 0.05 -0.11 0.04 -0.08 0.03 0.09 -0.03 0.01 0.10 -0.08 -0.04 0.03 0.07 -0.01 0.17 0.04 0.00 0.15 0.11 -0.05 0.14 0.02 -0.24 -0.00 -0.03 -0.07 -0.07 -0.13 -0.00 0.08 0.09 -0.12 -0.24 0.11 -0.12 -0.26 0.00 -0.06 -0.11 -0.13 -0.01 0.09 -0.02 -0.01 0.08 -0.05 -0.03 0.14 0.06 -0.03 0.13 0.06 -0.04 0.16 -0.05 -0.02 -0.04 0.02 -0.03 -0.01 0.03 0.05 0.09 0.12 0.13 0.22 0.01 -0.04 0.01 -0.20 -0.08 0.01 0.00 0.02 -0.04 -0.02 0.11 -0.06 0.03 0.11 0.04 0.03 -0.08 -0.02 -0.03 0.02 -0.10 -0.01 0.08 -0.05 0.07 0.10 0.13 -0.01 0.02 -0.04 -0.05 0.02 0.08 0.01 -0.01 0.00 -0.13 -0.03 0.04 -0.01 -0.01 0.04 0.07 -0.05 -0.11 0.04 -0.04 -0.04 0.12 -0.09 -0.20 0.11 -0.08 -0.16 0.01 -0.00 0.04 -0.01 -0.02 0.08 0.02 0.04 0.03 -0.01 0.01 0.11 0.02 0.06 0.07 0.00 0.05 0.10 -0.05 0.17 -0.11 0.02 0.17 0.04 0.07 -0.15 0.02 -0.03 -0.13 -0.08 0.06 -0.05 0.01 -0.05 -0.02 -0.16 -0.00 -0.02 -0.06 -0.05 0.09 -0.11 -0.00 0.10 -0.05 -0.08 0.04 0.16 -0.06 0.02 0.12 0.09 -0.05 -0.14 0.18 -0.12 -0.29 0.14 -0.11 -0.21 -0.02 -0.05 0.08 0.02 0.05 0.00 -0.02 0.00 0.14 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8097,-2.0759,-1.0606;1.0376,.3186,-2.1734;-1.7515,1.3632,1.1374;-3.1508,.3524,2.5841;2.1956,-2.0011,1.6211;.5651,3.7252,1.3104;-4.1646,1.1882,-.8094;-3.1166,.1841,-1.1873;-3.6366,.2186,.2641;-3.8272,2.6642,-.7372;-5.5848,.918,-1.2697;-1.7396,.5792,-1.5683;-2.8514,.6355,1.437;-.6984,-.2477,-1.6096;-.9282,1.7872,2.2505;-.0732,.6587,2.7979;-.1031,2.8735,1.7094;.6942,-.1097,1.9217;-.0773,.3912,4.1662;1.4643,-1.1488,2.435;.6985,-.6555,4.6621;1.4723,-1.4281,3.8006;2.9342,-1.502,.5505;3.0827,-2.3522,-.5423;3.5613,-.2584,.5868;3.8688,-1.9484,-1.6179;4.3337,.1391,-.5039;4.4918,-.6998,-1.6074;-3.4756,-.6981,-1.709;-4.3161,-.5815,.5287;-4.5191,3.1685,-.0567;-3.9455,3.1107,-1.7291;-2.8131,2.8616,-.3941;-5.7386,1.3422,-2.2669;-6.3028,1.3838,-.5883;-5.7982,-.1524,-1.3165;-1.5654,1.6095,-1.859;-1.5593,2.2025,3.0392;.6915,.1017,.8606;-.6862,.9891,4.8336;.6997,-.8722,5.7237;2.0804,-2.2452,4.1691;2.5789,-3.3109,-.5401;3.4443,.3907,1.4453;3.9802,-2.606,-2.4724;4.8167,1.1095,-.4841;5.0931,-.3825,-2.4514; Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8097,-2.0759,-1.0606;1.0376,.3186,-2.1734;-1.7515,1.3632,1.1374;-3.1508,.3524,2.5841;2.1956,-2.0011,1.6211;.5651,3.7252,1.3104;-4.1646,1.1882,-.8094;-3.1166,.1841,-1.1873;-3.6366,.2186,.2641;-3.8272,2.6642,-.7372;-5.5848,.918,-1.2697;-1.7396,.5792,-1.5683;-2.8514,.6355,1.437;-.6984,-.2477,-1.6096;-.9282,1.7872,2.2505;-.0732,.6587,2.7979;-.1031,2.8735,1.7094;.6942,-.1097,1.9217;-.0773,.3912,4.1662;1.4643,-1.1488,2.435;.6985,-.6555,4.6621;1.4723,-1.4281,3.8006;2.9342,-1.502,.5505;3.0827,-2.3522,-.5423;3.5613,-.2584,.5868;3.8688,-1.9484,-1.6179;4.3337,.1391,-.5039;4.4918,-.6998,-1.6074;-3.4756,-.6981,-1.709;-4.3161,-.5815,.5287;-4.5191,3.1685,-.0567;-3.9455,3.1107,-1.7291;-2.8131,2.8616,-.3941;-5.7386,1.3422,-2.2669;-6.3028,1.3838,-.5883;-5.7982,-.1524,-1.3165;-1.5654,1.6095,-1.859;-1.5593,2.2025,3.0392;.6915,.1017,.8606;-.6862,.9891,4.8336;.6997,-.8722,5.7237;2.0804,-2.2452,4.1691;2.5789,-3.3109,-.5401;3.4444,.3907,1.4453;3.9802,-2.606,-2.4724;4.8167,1.1095,-.4841;5.0931,-.3825,-2.4514; 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 Deltamethrin-cis CONF54 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 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 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 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 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 814 A 782 A 782 1276 814 126 126 3909.9223698929 47 47 47 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 -0.0669102719 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222523 0.000000 4.188701 4.453215 0.000000 4.965949 6.338537 2.252275 0.000000 4.028496 4.595684 5.208832 5.920269 0.000000 6.415921 4.895339 3.312949 5.177447 5.961984 0.000000 4.687494 5.447911 3.105452 3.638999 7.518720 5.770683 0.000000 3.231918 4.271743 2.942429 3.775306 6.393862 5.686205 1.499780 0.000000 3.874364 5.272529 2.372000 2.374079 6.386138 5.571856 1.539921 1.542146 0.000000 5.628305 5.588379 3.084672 4.102840 7.974980 4.960946 1.515823 2.618830 2.649532 0.000000 5.639930 6.710623 4.548312 4.593139 8.798473 7.236018 1.517211 2.576357 2.576353 2.534212 0.000000 2.858639 2.854272 2.817029 4.391516 5.684723 4.847304 2.612963 1.482343 2.662040 3.065269 3.871655 0.000000 4.214008 5.315950 1.352454 1.218893 5.697173 4.608137 2.660095 2.675970 1.471699 3.129664 3.857171 3.204843 0.000000 1.912121 1.911097 3.354085 4.895041 4.678406 5.089863 3.836227 2.492461 3.515858 4.362226 5.035013 1.330207 3.833680 0.000000 5.089289 5.058794 1.447949 2.666454 4.950350 2.620921 4.493999 4.379186 3.706977 4.254320 5.901846 4.086673 2.384753 4.369666 0.000000 4.786244 5.105181 2.463813 3.100170 3.688715 3.467472 5.480227 5.036799 4.394506 5.532778 6.855034 4.674095 3.093747 4.542979 1.518047 0.000000 5.715665 4.785885 2.307703 4.050856 5.390159 1.153723 5.067639 4.970428 4.650082 4.460798 6.538290 4.322719 3.554741 4.594823 1.467460 2.468019 0.000000 3.875760 4.131676 2.960707 3.928858 2.433533 3.885394 5.722871 4.926870 4.648759 5.933527 7.118112 4.310215 3.655341 3.798486 2.517664 1.395342 3.095178 0.000000 5.825984 6.437225 3.594593 3.456969 4.167343 4.436535 6.488263 6.159527 5.284356 6.578071 7.756273 5.973517 3.899221 5.844125 2.518492 1.394160 3.492520 2.425664 0.000000 4.271989 4.855180 4.281957 4.855344 1.386988 5.082186 6.904520 5.990186 5.709782 7.252690 8.227224 5.410883 4.775468 4.674250 3.791897 2.400499 4.377451 1.391525 2.782990 0.000000 6.086128 6.912841 4.743523 4.488921 3.646851 5.517403 7.548906 7.033840 6.236901 7.788095 8.783088 6.803428 4.966869 6.438325 3.798577 2.407850 4.670614 2.794245 1.394091 2.406149 0.000000 5.409081 6.239248 5.027567 5.101192 2.366804 5.794792 7.737654 6.966763 6.427954 8.088411 9.000843 6.570422 5.342214 5.947755 4.301573 2.783577 5.035700 2.423616 2.417584 1.393856 1.392029 0.000000 4.115990 3.785622 5.523510 6.678377 1.393175 5.789050 7.712270 6.517239 6.798334 8.045549 9.041180 5.537570 6.231189 4.408513 5.350436 4.331700 5.450996 2.972592 5.072144 2.415972 4.756085 3.564555 0.000000 3.936459 3.738472 6.324130 7.479630 2.364429 6.834097 8.070260 6.729032 7.239336 8.540966 9.292428 5.735867 6.932336 4.457015 6.404825 5.493785 6.521314 4.099383 6.299330 3.596091 5.970657 4.723156 1.392475 0.000000 5.012294 3.784262 5.581978 7.029521 2.443813 5.036789 7.983240 6.923705 7.220915 8.055067 9.406530 5.783242 6.530304 4.792681 5.206549 4.351945 4.949440 3.166133 5.145217 2.933649 4.996146 4.007590 1.393290 2.426529 0.000000 4.713280 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3.275553 2.540614 6.753553 6.556243 2.223714 2.229217 1.082457 3.517908 2.663162 3.518897 2.109777 4.215595 4.478048 4.968845 5.574952 5.221660 5.669630 6.112991 6.498935 6.702767 7.308481 7.682722 7.884229 8.571352 8.740947 9.063956 2.393216 0.000000 6.501551 6.593803 3.513426 4.095885 8.638621 5.294142 2.147968 3.485913 3.095712 1.093695 2.769865 4.088374 3.380511 5.355264 4.486057 5.849219 4.765164 6.468223 6.728623 7.787655 8.006995 8.479531 8.816591 9.407437 8.800546 9.948624 9.367420 9.927897 4.332390 3.800738 0.000000 6.097645 5.729280 4.010566 5.181146 8.664202 5.473816 2.142474 3.089641 3.526058 1.094207 2.776064 3.361656 4.165102 4.672991 5.166523 6.442182 5.161819 6.725060 7.557337 8.046735 8.752089 8.973915 8.590929 8.980420 8.547935 9.309685 8.881322 9.258671 3.837785 4.343642 1.769016 0.000000 5.369927 4.945689 2.391172 3.908979 7.265930 3.881204 2.190760 2.808927 2.845514 1.088599 3.496703 2.782157 2.882682 3.951783 3.420644 4.748574 3.430629 5.147066 5.863735 6.510234 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6.134519 8.365913 7.300051 3.863312 3.400866 3.404749 2.155348 2.154439 1.083744 8.606516 9.871808 10.523177 9.717044 8.789982 10.969716 11.681509 10.952606 6.975241 9.004651 5.529674 9.399589 9.293731 7.508488 4.306849 4.301222 2.486505 2.484499 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0095,-1.5164,-1.9028;-1.0257,-2.1404,1.0844;2.0302,1.0753,.6943;3.0794,2.2584,-.9094;-2.7561,1.3584,-1.3413;.5705,1.7498,3.5909;4.22,-1.0456,.1028;2.9023,-1.4861,-.4619;3.4424,-.0859,-.8168;4.3615,-.7398,1.5806;5.4735,-1.6411,-.5106;1.7082,-1.7065,.3885;2.8553,1.1879,-.3713;.4604,-1.7899,-.0649;1.4076,2.2939,1.1676;.257,2.7353,.2812;.9494,1.9742,2.5245;-.7329,1.8162,-.0688;.211,4.0476,-.1872;-1.7758,2.2305,-.8916;-.8401,4.444,-1.0128;-1.8371,3.5394,-1.3671;-3.3282,.426,-.4786;-3.7611,-.7632,-1.0596;-3.5352,.6843,.8747;-4.4081,-1.7107,-.2713;-4.1716,-.28,1.6553;-4.6103,-1.4775,1.0896;2.9554,-2.1527,-1.3175;3.8448,.0122,-1.8169;5.1926,-.046,1.7364;4.5889,-1.6639,2.1207;3.4682,-.2998,2.0205;5.7274,-2.5762,-.0015;6.3174,-.9539,-.399;5.3412,-1.8552,-1.5737;1.8569,-1.8341,1.4553;2.1559,3.0861,1.2411;-.6904,.7987,.2965;.9921,4.7477,.0837;-.8829,5.4612,-1.3835;-2.6604,3.8307,-2.0078;-3.5815,-.9339,-2.1139;-3.2007,1.6158,1.3134;-4.74,-2.6399,-.7203;-4.3273,-.0873,2.7108;-5.1031,-2.222,1.7038; 0.1761238 0.1234120 0.0983856 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= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80103597159 -6278.80103597152 0.000000000078 -6278.80103597 2 6.267811880881e+03 -2.275703524569e+04 6.300552058569e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 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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1.57764 1.58480 1.58579 1.59238 1.60173 1.60304 1.61640 1.62807 1.63250 1.64261 1.65062 1.65856 1.66435 1.66674 1.67147 1.68052 1.68343 1.69203 1.69505 1.70482 1.70824 1.71779 1.72543 1.73004 1.74055 1.74553 1.74833 1.75325 1.76305 1.76756 1.76986 1.78094 1.78926 1.79518 1.81016 1.81930 1.82770 1.83313 1.83925 1.84854 1.85768 1.86391 1.87120 1.87876 1.89585 1.90666 1.91358 1.91872 1.92406 1.93110 1.93696 1.94117 1.94900 1.95064 1.95667 1.95745 1.97605 1.97956 1.98052 1.98715 2.00023 2.00417 2.01254 2.01454 2.01920 2.02510 2.03395 2.04682 2.05601 2.06296 2.07104 2.08230 2.08570 2.08790 2.09356 2.09506 2.10095 2.10389 2.11404 2.12296 2.13762 2.14652 2.16055 2.17242 2.18735 2.19096 2.20142 2.21140 2.21804 2.22986 2.23380 2.25694 2.26221 2.26766 2.28487 2.30292 2.32633 2.32900 2.34357 2.34717 2.35861 2.40397 2.41356 2.42081 2.43582 2.43732 2.44740 2.45671 2.46119 2.47478 2.48104 2.49503 2.50688 2.51635 2.52325 2.53159 2.54203 2.55862 2.56891 2.58934 2.61556 2.62925 2.63316 2.63877 2.65374 2.66420 2.66966 2.67835 2.70101 2.71122 2.72303 2.72464 2.72833 2.73564 2.73896 2.74640 2.76166 2.76235 2.76723 2.77295 2.77705 2.77764 2.78819 2.78893 2.79236 2.79978 2.80672 2.80916 2.82051 2.83017 2.83300 2.84040 2.84897 2.85595 2.85702 2.86885 2.87911 2.88734 2.89492 2.90259 2.91709 2.92450 2.92639 2.93927 2.94493 2.95222 2.95885 2.96723 2.97140 2.98650 2.99934 3.00663 3.01432 3.04797 3.06862 3.07170 3.08788 3.09662 3.10550 3.10645 3.11565 3.12795 3.13779 3.16164 3.16354 3.17617 3.19171 3.20636 3.22329 3.22968 3.24335 3.25944 3.28118 3.29728 3.32835 3.35081 3.35932 3.37970 3.39004 3.39790 3.41984 3.45387 3.46461 3.52121 3.54389 3.55325 3.58223 3.60494 3.62557 3.64207 3.65296 3.68213 3.70206 3.70645 3.73087 3.79076 3.80405 3.82897 3.84371 3.85666 3.91859 3.97564 3.99047 3.99954 4.01522 4.02706 4.03768 4.08736 4.10208 4.11211 4.14404 4.15550 4.17235 4.17860 4.18384 4.19263 4.21425 4.22432 4.23983 4.24789 4.26276 4.27564 4.29315 4.31394 4.34713 4.42178 4.55080 4.56628 4.57748 4.59579 4.64480 4.84466 4.85634 5.11631 5.16078 5.17055 5.24498 5.43530 5.44414 5.65284 5.87968 5.90543 6.83239 6.86648 7.61797 7.64049 7.67244 7.71949 7.77190 7.78233 23.57256 23.61344 23.63939 23.77753 23.80927 23.87914 23.88964 23.94796 23.95232 23.96017 23.97275 23.97645 23.99647 24.00519 24.07267 24.07732 24.09149 24.10433 24.18361 24.19821 24.22123 24.35256 35.87452 48.07701 48.10496 49.93656 49.98037 50.02011 289.81363 289.83562 289.86587 289.91473 289.98818 290.003351020 .904281020 .94039 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 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 0.018088 0.092919 0.172172 -0.305566 -0.010409 -0.319456 -0.197879 0.108781 -0.136552 -0.595895 -0.272571 -0.513129 -0.313258 0.090802 0.447056 0.805919 -0.469455 0.996727 -0.421785 -0.953872 -0.226939 -0.568916 -0.247909 -0.128511 0.153871 -0.169485 -0.214215 -0.209474 0.213444 0.205117 0.168946 0.171927 0.148804 0.172452 0.167289 0.162798 0.212738 0.245377 0.170067 0.165934 0.174731 0.172086 0.164332 0.180071 0.164473 0.166010 0.162342 -0.00000 3.5522 -1.4733 -0.9092 3.9516 -172.8547 -175.3277 -203.6041 -7.8374 2.1102 -0.3099 11.0741 8.6011 -19.6752 -7.8374 2.1102 -0.3099 82.9282 -29.4686 -117.6568 -26.3004 -115.5601 26.6073 -22.5205 -77.8901 -17.0883 28.0234 -8583.5970 -4326.0673 -2499.4860 38.3210 -54.9195 57.8033 -69.2639 -95.2718 -122.2744 -2147.2395 -1707.0142 -1183.3655 56.4081 103.3690 4.3581 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Wavefunction Deltamethrin-cis CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.801036 RMSD=3.357e-09 Dipole=-1.4781278,0.0171779,-0.4815744 Quadrupole=5.9883985,-11.6388225,5.650424,-7.1739683,6.6005373,1.0673522 PG=C01 [X(C22H19Br2N1O3)] 0 -0.8097209973 -2.0758905088 -1.0605816826 0 1.0375944488 0.318642852 -2.1733652056 0 -1.7514895874 1.3631828873 1.1373861 0 -3.1507623089 0.3523581299 2.5841107563 0 2.1955666518 -2.0011445625 1.6211036577 0 0.5651444459 3.7251511523 1.3104309209 0 -4.1646386512 1.188160402 -0.8093830242 0 -3.1166014222 0.1840965362 -1.1872889666 0 -3.6366074863 0.2185697343 0.2641310096 0 -3.8271712835 2.664177633 -0.7372229695 0 -5.5848473226 0.9179753467 -1.2697488689 0 -1.7396191684 0.5791639779 -1.5683163595 0 -2.8514169414 0.6354878671 1.4369706655 0 -0.6984277968 -0.2476756334 -1.6096274901 0 -0.928207714 1.7872473745 2.2504589832 0 -0.0731779639 0.6586624922 2.7978970867 0 -0.1030998191 2.873498229 1.7094468952 0 0.6941843214 -0.1096917172 1.9216739366 0 -0.0772899852 0.3912469833 4.1661634363 0 1.4642841519 -1.148804051 2.4350299329 0 0.6984706957 -0.6555329928 4.6620829354 0 1.4722611503 -1.4280835344 3.8005971992 0 2.9341563456 -1.50202009 0.5504513798 0 3.0826744025 -2.3522089349 -0.5423008672 0 3.5613097294 -0.2583902428 0.5868032842 0 3.8687529664 -1.9484027049 -1.6179281741 0 4.333706566 0.1390694379 -0.5038531755 0 4.4917760175 -0.6997805546 -1.6074055474 0 -3.4755616365 -0.698120523 -1.7090291511 0 -4.3160830973 -0.5814509321 0.5286917424 0 -4.519056084 3.1684531393 -0.0566569982 0 -3.9455345577 3.1107261692 -1.7291272189 0 -2.8130829723 2.861568757 -0.3941362554 0 -5.7386437504 1.3421721017 -2.2669492925 0 -6.3028298892 1.3838177143 -0.5882969384 0 -5.7981505993 -0.1524048226 -1.3165113742 0 -1.5653604323 1.6095339525 -1.8589953396 0 -1.5593269751 2.2025445199 3.0392112623 0 0.6915359493 0.1017233101 0.8606022806 0 -0.6861965066 0.9891010588 4.8335923842 0 0.6996845677 -0.8721741424 5.7236869104 0 2.0803659049 -2.2452236252 4.1691419365 0 2.5789359832 -3.3108656895 -0.5401054594 0 3.4443498834 0.3906777965 1.4453230959 0 3.9802477568 -2.6060285988 -2.4724283458 0 4.8167432998 1.1094556611 -0.4840758508 0 5.0930691945 -0.3825424458 -2.4513890294 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8097,-2.0759,-1.0606;1.0376,.3186,-2.1734;-1.7515,1.3632,1.1374;-3.1508,.3524,2.5841;2.1956,-2.0011,1.6211;.5651,3.7252,1.3104;-4.1646,1.1882,-.8094;-3.1166,.1841,-1.1873;-3.6366,.2186,.2641;-3.8272,2.6642,-.7372;-5.5848,.918,-1.2697;-1.7396,.5792,-1.5683;-2.8514,.6355,1.437;-.6984,-.2477,-1.6096;-.9282,1.7872,2.2505;-.0732,.6587,2.7979;-.1031,2.8735,1.7094;.6942,-.1097,1.9217;-.0773,.3912,4.1662;1.4643,-1.1488,2.435;.6985,-.6555,4.6621;1.4723,-1.4281,3.8006;2.9342,-1.502,.5505;3.0827,-2.3522,-.5423;3.5613,-.2584,.5868;3.8688,-1.9484,-1.6179;4.3337,.1391,-.5039;4.4918,-.6998,-1.6074;-3.4756,-.6981,-1.709;-4.3161,-.5815,.5287;-4.5191,3.1685,-.0567;-3.9455,3.1107,-1.7291;-2.8131,2.8616,-.3941;-5.7386,1.3422,-2.2669;-6.3028,1.3838,-.5883;-5.7982,-.1524,-1.3165;-1.5654,1.6095,-1.859;-1.5593,2.2025,3.0392;.6915,.1017,.8606;-.6862,.9891,4.8336;.6997,-.8722,5.7237;2.0804,-2.2452,4.1691;2.5789,-3.3109,-.5401;3.4444,.3907,1.4453;3.9802,-2.606,-2.4724;4.8167,1.1095,-.4841;5.0931,-.3825,-2.4514; 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 Deltamethrin-cis CONF54 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 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 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 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 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 814 A 782 A 782 1276 814 126 126 3909.9223698929 47 47 47 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 -0.0669102719 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222523 0.000000 4.188701 4.453215 0.000000 4.965949 6.338537 2.252275 0.000000 4.028496 4.595684 5.208832 5.920269 0.000000 6.415921 4.895339 3.312949 5.177447 5.961984 0.000000 4.687494 5.447911 3.105452 3.638999 7.518720 5.770683 0.000000 3.231918 4.271743 2.942429 3.775306 6.393862 5.686205 1.499780 0.000000 3.874364 5.272529 2.372000 2.374079 6.386138 5.571856 1.539921 1.542146 0.000000 5.628305 5.588379 3.084672 4.102840 7.974980 4.960946 1.515823 2.618830 2.649532 0.000000 5.639930 6.710623 4.548312 4.593139 8.798473 7.236018 1.517211 2.576357 2.576353 2.534212 0.000000 2.858639 2.854272 2.817029 4.391516 5.684723 4.847304 2.612963 1.482343 2.662040 3.065269 3.871655 0.000000 4.214008 5.315950 1.352454 1.218893 5.697173 4.608137 2.660095 2.675970 1.471699 3.129664 3.857171 3.204843 0.000000 1.912121 1.911097 3.354085 4.895041 4.678406 5.089863 3.836227 2.492461 3.515858 4.362226 5.035013 1.330207 3.833680 0.000000 5.089289 5.058794 1.447949 2.666454 4.950350 2.620921 4.493999 4.379186 3.706977 4.254320 5.901846 4.086673 2.384753 4.369666 0.000000 4.786244 5.105181 2.463813 3.100170 3.688715 3.467472 5.480227 5.036799 4.394506 5.532778 6.855034 4.674095 3.093747 4.542979 1.518047 0.000000 5.715665 4.785885 2.307703 4.050856 5.390159 1.153723 5.067639 4.970428 4.650082 4.460798 6.538290 4.322719 3.554741 4.594823 1.467460 2.468019 0.000000 3.875760 4.131676 2.960707 3.928858 2.433533 3.885394 5.722871 4.926870 4.648759 5.933527 7.118112 4.310215 3.655341 3.798486 2.517664 1.395342 3.095178 0.000000 5.825984 6.437225 3.594593 3.456969 4.167343 4.436535 6.488263 6.159527 5.284356 6.578071 7.756273 5.973517 3.899221 5.844125 2.518492 1.394160 3.492520 2.425664 0.000000 4.271989 4.855180 4.281957 4.855344 1.386988 5.082186 6.904520 5.990186 5.709782 7.252690 8.227224 5.410883 4.775468 4.674250 3.791897 2.400499 4.377451 1.391525 2.782990 0.000000 6.086128 6.912841 4.743523 4.488921 3.646851 5.517403 7.548906 7.033840 6.236901 7.788095 8.783088 6.803428 4.966869 6.438325 3.798577 2.407850 4.670614 2.794245 1.394091 2.406149 0.000000 5.409081 6.239248 5.027567 5.101192 2.366804 5.794792 7.737654 6.966763 6.427954 8.088411 9.000843 6.570422 5.342214 5.947755 4.301573 2.783577 5.035700 2.423616 2.417584 1.393856 1.392029 0.000000 4.115990 3.785622 5.523510 6.678377 1.393175 5.789050 7.712270 6.517239 6.798334 8.045549 9.041180 5.537570 6.231189 4.408513 5.350436 4.331700 5.450996 2.972592 5.072144 2.415972 4.756085 3.564555 0.000000 3.936459 3.738472 6.324130 7.479630 2.364429 6.834097 8.070260 6.729032 7.239336 8.540966 9.292428 5.735867 6.932336 4.457015 6.404825 5.493785 6.521314 4.099383 6.299330 3.596091 5.970657 4.723156 1.392475 0.000000 5.012294 3.784262 5.581978 7.029521 2.443813 5.036789 7.983240 6.923705 7.220915 8.055067 9.406530 5.783242 6.530304 4.792681 5.206549 4.351945 4.949440 3.166133 5.145217 2.933649 4.996146 4.007590 1.393290 2.426529 0.000000 4.713280 3.669259 7.081347 8.498484 3.646047 7.188764 8.661822 7.316295 8.035443 9.015475 9.884731 6.151820 7.821098 4.873570 7.206270 6.468008 7.077978 5.097796 7.382475 4.779885 7.152674 5.947632 2.403039 1.392104 2.794907 0.000000 5.627685 3.699172 6.420415 8.099277 3.696972 5.509416 8.568303 7.481724 8.007623 8.545792 9.978527 6.181590 7.459171 5.166690 6.163641 5.531018 5.662248 4.380775 6.428805 4.304560 6.366571 5.401123 2.400724 2.788015 1.394311 2.411407 0.000000 5.504413 3.645390 7.125171 8.779761 4.170060 6.596380 8.895767 7.671059 8.391462 9.015449 10.211243 6.361408 8.060623 5.209858 7.102440 6.487747 6.699456 5.217692 7.443172 5.070366 7.327865 6.236537 2.779589 2.418788 2.423870 1.395466 1.395164 0.000000 3.070088 4.649515 3.914521 4.431710 6.704428 6.708933 2.200510 1.085989 2.181655 3.517540 2.693292 2.159804 3.473526 2.815183 5.323872 5.807707 5.984642 5.560129 6.874072 6.463623 7.616786 7.441087 6.843683 6.863507 7.414969 7.450534 7.945943 7.967986 0.000000 4.129614 6.064086 3.275553 2.540614 6.753553 6.556243 2.223714 2.229217 1.082457 3.517908 2.663162 3.518897 2.109777 4.215595 4.478048 4.968845 5.574952 5.221660 5.669630 6.112991 6.498935 6.702767 7.308481 7.682722 7.884229 8.571352 8.740947 9.063956 2.393216 0.000000 6.501551 6.593803 3.513426 4.095885 8.638621 5.294142 2.147968 3.485913 3.095712 1.093695 2.769865 4.088374 3.380511 5.355264 4.486057 5.849219 4.765164 6.468223 6.728623 7.787655 8.006995 8.479531 8.816591 9.407437 8.800546 9.948624 9.367420 9.927897 4.332390 3.800738 0.000000 6.097645 5.729280 4.010566 5.181146 8.664202 5.473816 2.142474 3.089641 3.526058 1.094207 2.776064 3.361656 4.165102 4.672991 5.166523 6.442182 5.161819 6.725060 7.557337 8.046735 8.752089 8.973915 8.590929 8.980420 8.547935 9.309685 8.881322 9.258671 3.837785 4.343642 1.769016 0.000000 5.369927 4.945689 2.391172 3.908979 7.265930 3.881204 2.190760 2.808927 2.845514 1.088599 3.496703 2.782157 2.882682 3.951783 3.420644 4.748574 3.430629 5.147066 5.863735 6.510234 7.089878 7.372997 7.277631 7.871810 7.164445 8.323486 7.648571 8.216824 3.852169 3.868463 1.765903 1.768255 0.000000 6.118231 6.853742 5.242837 5.586559 9.447032 7.629809 2.150747 3.062991 3.476695 2.782353 1.094534 4.130674 4.749158 5.325736 6.614028 7.630030 7.065129 7.812410 8.622072 8.955207 9.666372 9.822759 9.552206 9.717948 9.858744 10.176010 10.296029 10.453041 3.097678 3.679621 3.115781 2.575321 3.791425 0.000000 6.508984 7.584779 4.867557 4.589511 9.410747 7.500405 2.158477 3.456902 3.032025 2.791126 1.094022 4.736116 4.071113 5.925724 6.091622 7.127463 6.777568 7.582132 7.896039 8.711070 8.985747 9.360621 9.744061 10.101866 10.068712 10.752903 10.709455 11.040991 3.685642 3.009503 2.578646 3.136965 3.794704 1.771416 0.000000 5.352544 6.905324 4.969314 4.741129 8.714754 7.901126 2.173167 2.705668 2.703391 3.486183 1.092428 4.131619 4.109219 5.109028 6.340495 7.096584 7.123631 7.255211 7.942514 8.234673 8.843236 8.981706 9.031068 9.181917 9.551614 9.836945 10.168574 10.308580 2.417911 2.405282 3.775104 3.774978 4.341134 1.772183 1.773408 0.000000 3.845882 2.922431 3.012247 4.882129 6.268386 4.365793 2.834694 2.211201 3.276051 2.736135 4.120891 1.084676 3.669618 2.064699 4.162350 4.981708 4.058274 4.728080 6.324643 5.935135 7.264979 7.105298 5.977696 6.247665 5.979450 6.499740 6.228777 6.487306 2.999438 4.250640 3.795125 2.817033 2.295695 4.201690 4.910116 4.616842 0.000000 5.972873 6.120788 2.087677 2.482533 5.812165 3.133750 4.756921 4.935842 3.994036 4.429185 6.035070 4.888474 2.586955 5.325075 1.092206 2.156489 2.083039 3.416671 2.597548 4.553987 3.987477 4.790793 6.333176 7.424364 6.188007 8.269423 7.179072 8.162744 5.884862 4.653283 4.390601 5.408866 3.714040 6.808984 6.027433 6.518108 4.933977 0.000000 3.269055 3.061335 2.763379 4.218596 2.694907 3.653430 5.248964 4.324645 4.370613 5.434881 6.678147 3.469598 3.628997 2.855891 2.719607 2.155941 3.005781 1.081932 3.406120 2.154015 3.876176 3.404910 2.774443 3.702359 2.905211 4.521154 3.889542 4.601662 4.960591 5.064893 6.115265 6.104361 4.633948 7.257238 7.257012 6.849849 3.842302 3.771760 0.000000 6.644601 7.246960 3.864806 3.397012 5.250353 4.632979 6.631919 6.542623 5.493507 6.611020 7.826405 6.500937 4.043546 6.560857 2.714440 2.151520 3.694758 3.404712 1.083355 3.866304 2.156743 3.401294 6.136606 7.366747 6.134555 8.426067 7.376334 8.435056 7.309800 5.845928 6.584446 7.628490 5.946337 8.721787 7.816601 8.078297 6.778539 2.335510 4.297701 0.000000 7.053619 7.993476 5.660321 5.116870 4.510369 6.374192 8.401644 7.965007 7.056905 8.645320 9.571213 7.824953 5.767088 7.491476 4.667533 3.391316 5.548752 3.877720 2.150768 3.387684 1.083484 2.145736 5.670268 6.865256 5.912123 8.068493 7.280864 8.255580 8.526913 7.227062 8.773500 9.642925 7.981737 10.497889 9.693598 9.607514 8.293755 4.665130 4.959651 2.485413 0.000000 5.977565 6.920129 6.074147 6.051814 2.562293 6.790692 8.693326 7.848657 7.348685 9.114474 9.916797 7.449019 6.331330 6.716105 5.384578 3.866603 6.084319 3.396043 3.406826 2.142157 2.163271 1.083206 3.791600 4.818066 4.355898 6.064372 5.709578 6.447619 8.234971 7.545567 9.524581 9.989357 8.417166 10.743816 10.299570 9.825645 8.030499 5.857196 4.287592 4.307693 2.491617 0.000000 3.644044 4.268091 6.588877 7.483941 2.556006 7.548866 8.111075 6.713624 7.192822 8.762318 9.222951 5.902497 6.997948 4.611738 6.788082 5.825214 7.106346 4.456474 6.550583 3.842966 6.135936 4.859146 2.141826 1.082950 3.398910 2.163709 3.870735 3.408204 6.696996 7.492217 9.622722 9.231432 8.197202 9.685808 10.046300 8.986337 6.566962 7.767523 4.143673 7.617574 6.979534 4.853986 0.000000 5.519116 4.346558 5.295030 6.692818 2.703918 4.407577 7.975988 7.072440 7.180863 7.925108 9.443308 5.999257 6.300530 5.186793 4.660248 3.778131 4.338036 2.835611 4.450272 2.696328 4.356828 3.569922 2.154855 3.406594 1.082601 3.877489 2.157209 3.406663 7.682486 7.874615 8.566669 8.490359 6.974552 9.950562 10.006470 9.661598 6.123833 5.555189 2.829024 5.375862 5.237593 4.028352 4.288624 0.000000 5.021768 4.159609 7.851001 9.228865 4.506437 8.127533 9.137875 7.733153 8.572257 9.578194 10.264311 6.609066 8.512489 5.310015 8.105521 7.407078 8.011680 6.028105 8.337756 5.704097 8.091708 6.857726 3.383924 2.143701 3.878893 1.084008 3.396437 2.154926 7.733821 9.051781 10.555508 9.800602 8.964556 10.492253 11.189750 10.147585 6.992928 9.175371 5.408941 9.385020 8.996925 6.917383 2.488843 4.961473 0.000000 6.491216 4.214386 6.770170 8.571354 4.580194 5.304546 8.987616 8.018027 8.533032 8.786268 10.432978 6.666534 7.919327 5.790145 6.398558 5.906428 5.668178 4.926403 6.789117 4.985970 6.823365 5.998591 3.381447 3.872145 2.143338 3.396293 1.084143 2.154254 8.574973 9.343093 9.569708 9.073740 7.828936 10.707427 11.123446 10.721997 6.547651 7.366320 4.454326 7.653393 7.708005 6.355633 4.954812 2.474406 4.296288 0.000000 6.296404 4.125025 7.923058 9.687987 5.253626 7.178199 9.532494 8.325726 9.162022 9.580791 10.821530 6.956316 8.903403 5.853904 7.941734 7.438362 7.410434 6.208729 8.433467 6.134519 8.365913 7.300051 3.863312 3.400866 3.404749 2.155348 2.154439 1.083744 8.606516 9.871808 10.523177 9.717044 8.789982 10.969716 11.681509 10.952606 6.975241 9.004651 5.529674 9.399589 9.293731 7.508488 4.306849 4.301222 2.486505 2.484499 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0095,-1.5164,-1.9028;-1.0257,-2.1404,1.0844;2.0302,1.0753,.6943;3.0794,2.2584,-.9094;-2.7561,1.3584,-1.3413;.5705,1.7498,3.5909;4.22,-1.0456,.1028;2.9023,-1.4861,-.4619;3.4424,-.0859,-.8168;4.3615,-.7398,1.5806;5.4735,-1.6411,-.5106;1.7082,-1.7065,.3885;2.8553,1.1879,-.3713;.4604,-1.7899,-.0649;1.4076,2.2939,1.1676;.257,2.7353,.2812;.9494,1.9742,2.5245;-.7329,1.8162,-.0688;.211,4.0476,-.1872;-1.7758,2.2305,-.8916;-.8401,4.444,-1.0128;-1.8371,3.5394,-1.3671;-3.3282,.426,-.4786;-3.7611,-.7632,-1.0596;-3.5352,.6843,.8747;-4.4081,-1.7107,-.2713;-4.1716,-.28,1.6553;-4.6103,-1.4775,1.0896;2.9554,-2.1527,-1.3175;3.8448,.0122,-1.8169;5.1926,-.046,1.7364;4.5889,-1.6639,2.1207;3.4682,-.2998,2.0205;5.7274,-2.5762,-.0015;6.3174,-.9539,-.399;5.3412,-1.8552,-1.5737;1.8569,-1.8341,1.4553;2.1559,3.0861,1.2411;-.6904,.7987,.2965;.9921,4.7477,.0837;-.8829,5.4612,-1.3835;-2.6604,3.8307,-2.0078;-3.5815,-.9339,-2.1139;-3.2007,1.6158,1.3134;-4.74,-2.6399,-.7203;-4.3273,-.0873,2.7108;-5.1031,-2.222,1.7038; 0.1761238 0.1234120 0.0983856 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= 782 RedAO= T EigKep= 1.33D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.85D-07 NBFU= 780 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= 800 800 800 800 800 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80103597159 -6278.80103597100 0.000000000597 -6278.80103597 2 6.267811880882e+03 -2.275703524569e+04 6.300552058568e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323280456 LenY= 11322617046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3547 284.71 0.0074 0.000 125 127 -0.39281 125 128 0.23072 126 127 0.50152 126 128 -0.17838 -6278.64100405 2 Singlet-A 4.4142 280.88 0.0397 0.000 126 127 0.28929 126 128 0.61522 3 Singlet-A 4.4875 276.29 0.0074 0.000 125 127 0.46581 125 128 -0.23858 126 127 0.39301 126 128 -0.25352 4 Singlet-A 4.7688 259.99 0.0079 0.000 126 129 0.69067 5 Singlet-A 4.9009 252.98 0.0136 0.000 125 127 0.33321 125 128 0.61369 6 Singlet-A 4.9188 252.06 0.0935 0.000 126 130 0.64747 126 131 -0.16461 7 Singlet-A 5.0500 245.51 0.0650 0.000 124 128 0.17238 124 130 0.15070 124 133 -0.11786 126 130 0.21183 126 131 0.54021 126 132 0.15626 8 Singlet-A 5.1248 241.93 0.1290 0.000 123 128 -0.11264 124 127 0.22577 124 128 -0.14071 125 129 0.60439 9 Singlet-A 5.1617 240.20 0.0269 0.000 124 127 0.57408 124 128 -0.23679 125 129 -0.24368 126 131 0.14636 10 Singlet-A 5.2244 237.32 0.0163 0.000 122 127 -0.12620 122 128 -0.11360 122 130 0.19083 123 127 0.26471 123 128 0.42460 123 130 0.13055 124 127 -0.11266 124 128 -0.28258 125 129 0.10198 126 131 0.16309 PT34364.900S Sun Sep 8 15:06:57 2024 -482.84357 -482.84036 -62.49629 -62.49306 -56.31674 -56.31362 -56.31278 -56.31257 -56.30948 -56.30932 -19.19171 -19.17280 -19.12978 -14.33717 -10.32444 -10.29122 -10.27335 -10.24907 -10.24189 -10.23694 -10.20682 -10.20674 -10.20106 -10.20024 -10.19907 -10.18897 -10.18588 -10.18407 -10.18390 -10.17864 -10.17748 -10.17694 -10.17525 -10.17206 -10.15932 -10.15898 -8.70598 -8.70277 -6.53765 -6.53473 -6.52446 -6.52390 -6.52101 -6.52060 -2.64853 -2.64555 -2.64483 -2.64441 -2.64167 -2.64137 -2.63393 -2.63393 -2.63048 -2.63047 -1.13289 -1.08733 -1.04251 -0.93665 -0.89855 -0.88109 -0.86345 -0.85946 -0.81679 -0.78586 -0.77248 -0.76091 -0.75628 -0.75352 -0.73704 -0.72826 -0.69364 -0.67088 -0.64889 -0.63167 -0.61492 -0.59964 -0.59423 -0.57658 -0.55880 -0.55096 -0.54043 -0.51837 -0.50580 -0.49642 -0.49302 -0.48952 -0.48303 -0.47753 -0.47537 -0.46202 -0.45291 -0.44535 -0.44151 -0.43753 -0.42904 -0.42120 -0.41833 -0.41197 -0.40941 -0.40286 -0.39689 -0.38941 -0.38401 -0.38235 -0.38034 -0.37601 -0.37416 -0.36919 -0.36328 -0.36256 -0.35875 -0.34982 -0.34705 -0.34085 -0.32989 -0.32416 -0.31393 -0.30565 -0.30191 -0.28994 -0.28345 -0.27131 -0.26502 -0.26083 -0.24749 -0.23226 -0.04686 -0.04572 -0.03666 -0.02707 -0.01858 -0.01259 -0.00784 -0.00358 -0.00013 0.00314 0.01198 0.01380 0.01560 0.01945 0.02798 0.02927 0.03118 0.03548 0.03721 0.04592 0.04677 0.04866 0.05123 0.05257 0.05369 0.06006 0.06259 0.06954 0.07195 0.07443 0.07716 0.07933 0.08203 0.08390 0.08818 0.09072 0.09409 0.09956 0.10079 0.10364 0.10705 0.10792 0.11233 0.11369 0.11655 0.11835 0.12291 0.12389 0.12582 0.12946 0.13185 0.13417 0.13749 0.13784 0.13995 0.14197 0.14540 0.14607 0.14910 0.15353 0.15573 0.15808 0.16067 0.16343 0.16666 0.16930 0.17056 0.17420 0.17594 0.17920 0.18176 0.18251 0.18583 0.18947 0.19050 0.19385 0.19826 0.19877 0.20141 0.20220 0.20554 0.20691 0.20808 0.21054 0.21278 0.21630 0.21897 0.22018 0.22187 0.22495 0.22597 0.22620 0.22680 0.22808 0.23382 0.23486 0.23670 0.23776 0.23830 0.24125 0.24263 0.24681 0.24770 0.25193 0.25316 0.25529 0.25797 0.25907 0.26085 0.26487 0.26569 0.26608 0.26932 0.27139 0.27336 0.27972 0.28123 0.28376 0.28601 0.28750 0.29125 0.29169 0.29468 0.30104 0.30183 0.30474 0.30726 0.30806 0.31553 0.31700 0.31795 0.31861 0.32347 0.32630 0.32932 0.33393 0.33597 0.34308 0.34626 0.34840 0.35118 0.35414 0.35719 0.35964 0.36687 0.36819 0.37462 0.37520 0.38227 0.38975 0.39323 0.39612 0.40322 0.40699 0.40972 0.41258 0.41963 0.42389 0.42993 0.43976 0.44120 0.45041 0.45262 0.45867 0.46074 0.46888 0.47811 0.48500 0.48639 0.49902 0.50535 0.51261 0.51676 0.52202 0.52990 0.53262 0.54003 0.54208 0.55012 0.55526 0.55931 0.56090 0.56449 0.56702 0.56851 0.57943 0.57955 0.58095 0.59062 0.59678 0.59931 0.60391 0.60611 0.61327 0.61760 0.62047 0.62937 0.63048 0.63650 0.63876 0.64214 0.64470 0.65153 0.65321 0.65759 0.66431 0.66629 0.67065 0.67237 0.67994 0.68181 0.68596 0.68756 0.69079 0.69402 0.69879 0.70218 0.70654 0.70769 0.71078 0.71393 0.71624 0.72203 0.72291 0.72961 0.72995 0.73374 0.73993 0.74235 0.74540 0.74740 0.75471 0.75789 0.76098 0.76602 0.76819 0.77815 0.77961 0.78083 0.79195 0.79638 0.80100 0.80191 0.80413 0.80950 0.81829 0.82510 0.82666 0.83077 0.83311 0.83702 0.84297 0.84854 0.85022 0.85846 0.86090 0.86960 0.87184 0.87867 0.88881 0.89601 0.89782 0.90395 0.90835 0.91684 0.92092 0.92920 0.93477 0.94197 0.94891 0.95334 0.96147 0.96466 0.96844 0.97148 0.97348 0.99018 0.99873 1.00342 1.00930 1.01938 1.02661 1.03216 1.03772 1.04329 1.04882 1.05687 1.06243 1.07081 1.07402 1.07733 1.08812 1.09178 1.09776 1.10522 1.11111 1.11435 1.12655 1.13526 1.13948 1.14338 1.14947 1.15359 1.16551 1.17968 1.19207 1.20136 1.21000 1.22880 1.23360 1.23608 1.26162 1.27985 1.29474 1.30341 1.30980 1.31725 1.33435 1.34288 1.34812 1.36184 1.36543 1.37469 1.39390 1.39842 1.40328 1.41406 1.42239 1.42877 1.45101 1.46510 1.47557 1.48437 1.48587 1.48896 1.49530 1.50868 1.51560 1.52001 1.52555 1.52819 1.53662 1.54999 1.55413 1.56304 1.56920 1.57502 1.57639 1.57764 1.58480 1.58579 1.59238 1.60173 1.60304 1.61640 1.62807 1.63250 1.64261 1.65062 1.65856 1.66435 1.66674 1.67147 1.68052 1.68343 1.69203 1.69505 1.70482 1.70824 1.71779 1.72543 1.73004 1.74055 1.74553 1.74833 1.75325 1.76305 1.76756 1.76986 1.78094 1.78926 1.79518 1.81016 1.81930 1.82770 1.83313 1.83925 1.84854 1.85768 1.86391 1.87120 1.87876 1.89585 1.90666 1.91358 1.91872 1.92406 1.93110 1.93696 1.94117 1.94900 1.95064 1.95667 1.95745 1.97605 1.97956 1.98052 1.98715 2.00023 2.00417 2.01254 2.01454 2.01920 2.02510 2.03395 2.04682 2.05601 2.06296 2.07104 2.08230 2.08570 2.08790 2.09356 2.09506 2.10095 2.10389 2.11404 2.12296 2.13762 2.14652 2.16055 2.17242 2.18735 2.19096 2.20142 2.21140 2.21804 2.22986 2.23380 2.25694 2.26221 2.26766 2.28487 2.30292 2.32633 2.32900 2.34357 2.34717 2.35861 2.40397 2.41356 2.42081 2.43582 2.43732 2.44740 2.45671 2.46119 2.47478 2.48104 2.49503 2.50688 2.51635 2.52325 2.53159 2.54203 2.55862 2.56891 2.58934 2.61556 2.62925 2.63316 2.63877 2.65374 2.66420 2.66966 2.67835 2.70101 2.71122 2.72303 2.72464 2.72833 2.73564 2.73896 2.74640 2.76166 2.76235 2.76723 2.77295 2.77705 2.77764 2.78819 2.78893 2.79236 2.79978 2.80672 2.80916 2.82051 2.83017 2.83300 2.84040 2.84897 2.85595 2.85702 2.86885 2.87911 2.88734 2.89492 2.90259 2.91709 2.92450 2.92639 2.93927 2.94493 2.95222 2.95885 2.96723 2.97140 2.98650 2.99934 3.00663 3.01432 3.04797 3.06862 3.07170 3.08788 3.09662 3.10550 3.10645 3.11565 3.12795 3.13779 3.16164 3.16354 3.17617 3.19171 3.20636 3.22329 3.22968 3.24335 3.25944 3.28118 3.29728 3.32835 3.35081 3.35932 3.37970 3.39004 3.39790 3.41984 3.45387 3.46461 3.52121 3.54389 3.55325 3.58223 3.60494 3.62557 3.64207 3.65296 3.68213 3.70206 3.70645 3.73087 3.79076 3.80405 3.82897 3.84371 3.85666 3.91859 3.97564 3.99047 3.99954 4.01522 4.02706 4.03768 4.08736 4.10208 4.11211 4.14404 4.15550 4.17235 4.17860 4.18384 4.19263 4.21425 4.22432 4.23983 4.24789 4.26276 4.27564 4.29315 4.31394 4.34713 4.42178 4.55080 4.56628 4.57748 4.59579 4.64480 4.84466 4.85634 5.11631 5.16078 5.17055 5.24498 5.43530 5.44414 5.65284 5.87968 5.90543 6.83239 6.86648 7.61797 7.64049 7.67244 7.71949 7.77190 7.78233 23.57256 23.61344 23.63939 23.77753 23.80927 23.87914 23.88964 23.94796 23.95232 23.96017 23.97275 23.97645 23.99647 24.00519 24.07267 24.07732 24.09149 24.10433 24.18361 24.19821 24.22123 24.35256 35.87452 48.07701 48.10496 49.93656 49.98037 50.02011 289.81363 289.83562 289.86587 289.91473 289.98818 290.003351020 .904281020 .94039 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 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 0.018088 0.092919 0.172172 -0.305566 -0.010409 -0.319456 -0.197879 0.108781 -0.136552 -0.595895 -0.272571 -0.513129 -0.313258 0.090802 0.447056 0.805919 -0.469455 0.996727 -0.421785 -0.953872 -0.226939 -0.568916 -0.247909 -0.128511 0.153871 -0.169485 -0.214215 -0.209474 0.213444 0.205117 0.168946 0.171927 0.148804 0.172452 0.167289 0.162798 0.212738 0.245377 0.170067 0.165934 0.174731 0.172086 0.164332 0.180071 0.164473 0.166010 0.162342 -0.00000 3.5522 -1.4733 -0.9092 3.9516 -172.8547 -175.3277 -203.6041 -7.8374 2.1102 -0.3099 11.0741 8.6011 -19.6752 -7.8374 2.1102 -0.3099 82.9282 -29.4686 -117.6568 -26.3004 -115.5601 26.6073 -22.5205 -77.8901 -17.0883 28.0234 -8583.5970 -4326.0673 -2499.4860 38.3210 -54.9195 57.8033 -69.2639 -95.2718 -122.2744 -2147.2395 -1707.0142 -1183.3655 56.4081 103.3690 4.3581 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Electronic spectrum Deltamethrin-cis CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.801036 RMSD=3.370e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -0.8097209973 -2.0758905088 -1.0605816826 0 1.0375944488 0.318642852 -2.1733652056 0 -1.7514895874 1.3631828873 1.1373861 0 -3.1507623089 0.3523581299 2.5841107563 0 2.1955666518 -2.0011445625 1.6211036577 0 0.5651444459 3.7251511523 1.3104309209 0 -4.1646386512 1.188160402 -0.8093830242 0 -3.1166014222 0.1840965362 -1.1872889666 0 -3.6366074863 0.2185697343 0.2641310096 0 -3.8271712835 2.664177633 -0.7372229695 0 -5.5848473226 0.9179753467 -1.2697488689 0 -1.7396191684 0.5791639779 -1.5683163595 0 -2.8514169414 0.6354878671 1.4369706655 0 -0.6984277968 -0.2476756334 -1.6096274901 0 -0.928207714 1.7872473745 2.2504589832 0 -0.0731779639 0.6586624922 2.7978970867 0 -0.1030998191 2.873498229 1.7094468952 0 0.6941843214 -0.1096917172 1.9216739366 0 -0.0772899852 0.3912469833 4.1661634363 0 1.4642841519 -1.148804051 2.4350299329 0 0.6984706957 -0.6555329928 4.6620829354 0 1.4722611503 -1.4280835344 3.8005971992 0 2.9341563456 -1.50202009 0.5504513798 0 3.0826744025 -2.3522089349 -0.5423008672 0 3.5613097294 -0.2583902428 0.5868032842 0 3.8687529664 -1.9484027049 -1.6179281741 0 4.333706566 0.1390694379 -0.5038531755 0 4.4917760175 -0.6997805546 -1.6074055474 0 -3.4755616365 -0.698120523 -1.7090291511 0 -4.3160830973 -0.5814509321 0.5286917424 0 -4.519056084 3.1684531393 -0.0566569982 0 -3.9455345577 3.1107261692 -1.7291272189 0 -2.8130829723 2.861568757 -0.3941362554 0 -5.7386437504 1.3421721017 -2.2669492925 0 -6.3028298892 1.3838177143 -0.5882969384 0 -5.7981505993 -0.1524048226 -1.3165113742 0 -1.5653604323 1.6095339525 -1.8589953396 0 -1.5593269751 2.2025445199 3.0392112623 0 0.6915359493 0.1017233101 0.8606022806 0 -0.6861965066 0.9891010588 4.8335923842 0 0.6996845677 -0.8721741424 5.7236869104 0 2.0803659049 -2.2452236252 4.1691419365 0 2.5789359832 -3.3108656895 -0.5401054594 0 3.4443498834 0.3906777965 1.4453230959 0 3.9802477568 -2.6060285988 -2.4724283458 0 4.8167432998 1.1094556611 -0.4840758508 0 5.0930691945 -0.3825424458 -2.4513890294 Gaussian 16 8-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Br2NO3)] 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8097,-2.0759,-1.0606;1.0376,.3186,-2.1734;-1.7515,1.3632,1.1374;-3.1508,.3524,2.5841;2.1956,-2.0011,1.6211;.5651,3.7252,1.3104;-4.1646,1.1882,-.8094;-3.1166,.1841,-1.1873;-3.6366,.2186,.2641;-3.8272,2.6642,-.7372;-5.5848,.918,-1.2697;-1.7396,.5792,-1.5683;-2.8514,.6355,1.437;-.6984,-.2477,-1.6096;-.9282,1.7872,2.2505;-.0732,.6587,2.7979;-.1031,2.8735,1.7094;.6942,-.1097,1.9217;-.0773,.3912,4.1662;1.4643,-1.1488,2.435;.6985,-.6555,4.6621;1.4723,-1.4281,3.8006;2.9342,-1.502,.5505;3.0827,-2.3522,-.5423;3.5613,-.2584,.5868;3.8688,-1.9484,-1.6179;4.3337,.1391,-.5039;4.4918,-.6998,-1.6074;-3.4756,-.6981,-1.709;-4.3161,-.5815,.5287;-4.5191,3.1685,-.0567;-3.9455,3.1107,-1.7291;-2.8131,2.8616,-.3941;-5.7386,1.3422,-2.2669;-6.3028,1.3838,-.5883;-5.7982,-.1524,-1.3165;-1.5654,1.6095,-1.859;-1.5593,2.2025,3.0392;.6915,.1017,.8606;-.6862,.9891,4.8336;.6997,-.8722,5.7237;2.0804,-2.2452,4.1691;2.5789,-3.3109,-.5401;3.4444,.3907,1.4453;3.9802,-2.606,-2.4724;4.8167,1.1095,-.4841;5.0931,-.3825,-2.4514; 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 Deltamethrin-cis CONF54 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 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 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 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 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 1487 A 1315 A 1315 1949 1487 126 126 3909.9223698929 47 47 47 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 -0.0669102719 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.222523 0.000000 4.188701 4.453215 0.000000 4.965949 6.338537 2.252275 0.000000 4.028496 4.595684 5.208832 5.920269 0.000000 6.415921 4.895339 3.312949 5.177447 5.961984 0.000000 4.687494 5.447911 3.105452 3.638999 7.518720 5.770683 0.000000 3.231918 4.271743 2.942429 3.775306 6.393862 5.686205 1.499780 0.000000 3.874364 5.272529 2.372000 2.374079 6.386138 5.571856 1.539921 1.542146 0.000000 5.628305 5.588379 3.084672 4.102840 7.974980 4.960946 1.515823 2.618830 2.649532 0.000000 5.639930 6.710623 4.548312 4.593139 8.798473 7.236018 1.517211 2.576357 2.576353 2.534212 0.000000 2.858639 2.854272 2.817029 4.391516 5.684723 4.847304 2.612963 1.482343 2.662040 3.065269 3.871655 0.000000 4.214008 5.315950 1.352454 1.218893 5.697173 4.608137 2.660095 2.675970 1.471699 3.129664 3.857171 3.204843 0.000000 1.912121 1.911097 3.354085 4.895041 4.678406 5.089863 3.836227 2.492461 3.515858 4.362226 5.035013 1.330207 3.833680 0.000000 5.089289 5.058794 1.447949 2.666454 4.950350 2.620921 4.493999 4.379186 3.706977 4.254320 5.901846 4.086673 2.384753 4.369666 0.000000 4.786244 5.105181 2.463813 3.100170 3.688715 3.467472 5.480227 5.036799 4.394506 5.532778 6.855034 4.674095 3.093747 4.542979 1.518047 0.000000 5.715665 4.785885 2.307703 4.050856 5.390159 1.153723 5.067639 4.970428 4.650082 4.460798 6.538290 4.322719 3.554741 4.594823 1.467460 2.468019 0.000000 3.875760 4.131676 2.960707 3.928858 2.433533 3.885394 5.722871 4.926870 4.648759 5.933527 7.118112 4.310215 3.655341 3.798486 2.517664 1.395342 3.095178 0.000000 5.825984 6.437225 3.594593 3.456969 4.167343 4.436535 6.488263 6.159527 5.284356 6.578071 7.756273 5.973517 3.899221 5.844125 2.518492 1.394160 3.492520 2.425664 0.000000 4.271989 4.855180 4.281957 4.855344 1.386988 5.082186 6.904520 5.990186 5.709782 7.252690 8.227224 5.410883 4.775468 4.674250 3.791897 2.400499 4.377451 1.391525 2.782990 0.000000 6.086128 6.912841 4.743523 4.488921 3.646851 5.517403 7.548906 7.033840 6.236901 7.788095 8.783088 6.803428 4.966869 6.438325 3.798577 2.407850 4.670614 2.794245 1.394091 2.406149 0.000000 5.409081 6.239248 5.027567 5.101192 2.366804 5.794792 7.737654 6.966763 6.427954 8.088411 9.000843 6.570422 5.342214 5.947755 4.301573 2.783577 5.035700 2.423616 2.417584 1.393856 1.392029 0.000000 4.115990 3.785622 5.523510 6.678377 1.393175 5.789050 7.712270 6.517239 6.798334 8.045549 9.041180 5.537570 6.231189 4.408513 5.350436 4.331700 5.450996 2.972592 5.072144 2.415972 4.756085 3.564555 0.000000 3.936459 3.738472 6.324130 7.479630 2.364429 6.834097 8.070260 6.729032 7.239336 8.540966 9.292428 5.735867 6.932336 4.457015 6.404825 5.493785 6.521314 4.099383 6.299330 3.596091 5.970657 4.723156 1.392475 0.000000 5.012294 3.784262 5.581978 7.029521 2.443813 5.036789 7.983240 6.923705 7.220915 8.055067 9.406530 5.783242 6.530304 4.792681 5.206549 4.351945 4.949440 3.166133 5.145217 2.933649 4.996146 4.007590 1.393290 2.426529 0.000000 4.713280 3.669259 7.081347 8.498484 3.646047 7.188764 8.661822 7.316295 8.035443 9.015475 9.884731 6.151820 7.821098 4.873570 7.206270 6.468008 7.077978 5.097796 7.382475 4.779885 7.152674 5.947632 2.403039 1.392104 2.794907 0.000000 5.627685 3.699172 6.420415 8.099277 3.696972 5.509416 8.568303 7.481724 8.007623 8.545792 9.978527 6.181590 7.459171 5.166690 6.163641 5.531018 5.662248 4.380775 6.428805 4.304560 6.366571 5.401123 2.400724 2.788015 1.394311 2.411407 0.000000 5.504413 3.645390 7.125171 8.779761 4.170060 6.596380 8.895767 7.671059 8.391462 9.015449 10.211243 6.361408 8.060623 5.209858 7.102440 6.487747 6.699456 5.217692 7.443172 5.070366 7.327865 6.236537 2.779589 2.418788 2.423870 1.395466 1.395164 0.000000 3.070088 4.649515 3.914521 4.431710 6.704428 6.708933 2.200510 1.085989 2.181655 3.517540 2.693292 2.159804 3.473526 2.815183 5.323872 5.807707 5.984642 5.560129 6.874072 6.463623 7.616786 7.441087 6.843683 6.863507 7.414969 7.450534 7.945943 7.967986 0.000000 4.129614 6.064086 3.275553 2.540614 6.753553 6.556243 2.223714 2.229217 1.082457 3.517908 2.663162 3.518897 2.109777 4.215595 4.478048 4.968845 5.574952 5.221660 5.669630 6.112991 6.498935 6.702767 7.308481 7.682722 7.884229 8.571352 8.740947 9.063956 2.393216 0.000000 6.501551 6.593803 3.513426 4.095885 8.638621 5.294142 2.147968 3.485913 3.095712 1.093695 2.769865 4.088374 3.380511 5.355264 4.486057 5.849219 4.765164 6.468223 6.728623 7.787655 8.006995 8.479531 8.816591 9.407437 8.800546 9.948624 9.367420 9.927897 4.332390 3.800738 0.000000 6.097645 5.729280 4.010566 5.181146 8.664202 5.473816 2.142474 3.089641 3.526058 1.094207 2.776064 3.361656 4.165102 4.672991 5.166523 6.442182 5.161819 6.725060 7.557337 8.046735 8.752089 8.973915 8.590929 8.980420 8.547935 9.309685 8.881322 9.258671 3.837785 4.343642 1.769016 0.000000 5.369927 4.945689 2.391172 3.908979 7.265930 3.881204 2.190760 2.808927 2.845514 1.088599 3.496703 2.782157 2.882682 3.951783 3.420644 4.748574 3.430629 5.147066 5.863735 6.510234 7.089878 7.372997 7.277631 7.871810 7.164445 8.323486 7.648571 8.216824 3.852169 3.868463 1.765903 1.768255 0.000000 6.118231 6.853742 5.242837 5.586559 9.447032 7.629809 2.150747 3.062991 3.476695 2.782353 1.094534 4.130674 4.749158 5.325736 6.614028 7.630030 7.065129 7.812410 8.622072 8.955207 9.666372 9.822759 9.552206 9.717948 9.858744 10.176010 10.296029 10.453041 3.097678 3.679621 3.115781 2.575321 3.791425 0.000000 6.508984 7.584779 4.867557 4.589511 9.410747 7.500405 2.158477 3.456902 3.032025 2.791126 1.094022 4.736116 4.071113 5.925724 6.091622 7.127463 6.777568 7.582132 7.896039 8.711070 8.985747 9.360621 9.744061 10.101866 10.068712 10.752903 10.709455 11.040991 3.685642 3.009503 2.578646 3.136965 3.794704 1.771416 0.000000 5.352544 6.905324 4.969314 4.741129 8.714754 7.901126 2.173167 2.705668 2.703391 3.486183 1.092428 4.131619 4.109219 5.109028 6.340495 7.096584 7.123631 7.255211 7.942514 8.234673 8.843236 8.981706 9.031068 9.181917 9.551614 9.836945 10.168574 10.308580 2.417911 2.405282 3.775104 3.774978 4.341134 1.772183 1.773408 0.000000 3.845882 2.922431 3.012247 4.882129 6.268386 4.365793 2.834694 2.211201 3.276051 2.736135 4.120891 1.084676 3.669618 2.064699 4.162350 4.981708 4.058274 4.728080 6.324643 5.935135 7.264979 7.105298 5.977696 6.247665 5.979450 6.499740 6.228777 6.487306 2.999438 4.250640 3.795125 2.817033 2.295695 4.201690 4.910116 4.616842 0.000000 5.972873 6.120788 2.087677 2.482533 5.812165 3.133750 4.756921 4.935842 3.994036 4.429185 6.035070 4.888474 2.586955 5.325075 1.092206 2.156489 2.083039 3.416671 2.597548 4.553987 3.987477 4.790793 6.333176 7.424364 6.188007 8.269423 7.179072 8.162744 5.884862 4.653283 4.390601 5.408866 3.714040 6.808984 6.027433 6.518108 4.933977 0.000000 3.269055 3.061335 2.763379 4.218596 2.694907 3.653430 5.248964 4.324645 4.370613 5.434881 6.678147 3.469598 3.628997 2.855891 2.719607 2.155941 3.005781 1.081932 3.406120 2.154015 3.876176 3.404910 2.774443 3.702359 2.905211 4.521154 3.889542 4.601662 4.960591 5.064893 6.115265 6.104361 4.633948 7.257238 7.257012 6.849849 3.842302 3.771760 0.000000 6.644601 7.246960 3.864806 3.397012 5.250353 4.632979 6.631919 6.542623 5.493507 6.611020 7.826405 6.500937 4.043546 6.560857 2.714440 2.151520 3.694758 3.404712 1.083355 3.866304 2.156743 3.401294 6.136606 7.366747 6.134555 8.426067 7.376334 8.435056 7.309800 5.845928 6.584446 7.628490 5.946337 8.721787 7.816601 8.078297 6.778539 2.335510 4.297701 0.000000 7.053619 7.993476 5.660321 5.116870 4.510369 6.374192 8.401644 7.965007 7.056905 8.645320 9.571213 7.824953 5.767088 7.491476 4.667533 3.391316 5.548752 3.877720 2.150768 3.387684 1.083484 2.145736 5.670268 6.865256 5.912123 8.068493 7.280864 8.255580 8.526913 7.227062 8.773500 9.642925 7.981737 10.497889 9.693598 9.607514 8.293755 4.665130 4.959651 2.485413 0.000000 5.977565 6.920129 6.074147 6.051814 2.562293 6.790692 8.693326 7.848657 7.348685 9.114474 9.916797 7.449019 6.331330 6.716105 5.384578 3.866603 6.084319 3.396043 3.406826 2.142157 2.163271 1.083206 3.791600 4.818066 4.355898 6.064372 5.709578 6.447619 8.234971 7.545567 9.524581 9.989357 8.417166 10.743816 10.299570 9.825645 8.030499 5.857196 4.287592 4.307693 2.491617 0.000000 3.644044 4.268091 6.588877 7.483941 2.556006 7.548866 8.111075 6.713624 7.192822 8.762318 9.222951 5.902497 6.997948 4.611738 6.788082 5.825214 7.106346 4.456474 6.550583 3.842966 6.135936 4.859146 2.141826 1.082950 3.398910 2.163709 3.870735 3.408204 6.696996 7.492217 9.622722 9.231432 8.197202 9.685808 10.046300 8.986337 6.566962 7.767523 4.143673 7.617574 6.979534 4.853986 0.000000 5.519116 4.346558 5.295030 6.692818 2.703918 4.407577 7.975988 7.072440 7.180863 7.925108 9.443308 5.999257 6.300530 5.186793 4.660248 3.778131 4.338036 2.835611 4.450272 2.696328 4.356828 3.569922 2.154855 3.406594 1.082601 3.877489 2.157209 3.406663 7.682486 7.874615 8.566669 8.490359 6.974552 9.950562 10.006470 9.661598 6.123833 5.555189 2.829024 5.375862 5.237593 4.028352 4.288624 0.000000 5.021768 4.159609 7.851001 9.228865 4.506437 8.127533 9.137875 7.733153 8.572257 9.578194 10.264311 6.609066 8.512489 5.310015 8.105521 7.407078 8.011680 6.028105 8.337756 5.704097 8.091708 6.857726 3.383924 2.143701 3.878893 1.084008 3.396437 2.154926 7.733821 9.051781 10.555508 9.800602 8.964556 10.492253 11.189750 10.147585 6.992928 9.175371 5.408941 9.385020 8.996925 6.917383 2.488843 4.961473 0.000000 6.491216 4.214386 6.770170 8.571354 4.580194 5.304546 8.987616 8.018027 8.533032 8.786268 10.432978 6.666534 7.919327 5.790145 6.398558 5.906428 5.668178 4.926403 6.789117 4.985970 6.823365 5.998591 3.381447 3.872145 2.143338 3.396293 1.084143 2.154254 8.574973 9.343093 9.569708 9.073740 7.828936 10.707427 11.123446 10.721997 6.547651 7.366320 4.454326 7.653393 7.708005 6.355633 4.954812 2.474406 4.296288 0.000000 6.296404 4.125025 7.923058 9.687987 5.253626 7.178199 9.532494 8.325726 9.162022 9.580791 10.821530 6.956316 8.903403 5.853904 7.941734 7.438362 7.410434 6.208729 8.433467 6.134519 8.365913 7.300051 3.863312 3.400866 3.404749 2.155348 2.154439 1.083744 8.606516 9.871808 10.523177 9.717044 8.789982 10.969716 11.681509 10.952606 6.975241 9.004651 5.529674 9.399589 9.293731 7.508488 4.306849 4.301222 2.486505 2.484499 0.000000 C22H19Br2NO3 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 0 486.0482999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nBr0Br0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.0095,-1.5164,-1.9028;-1.0257,-2.1404,1.0844;2.0302,1.0753,.6943;3.0794,2.2584,-.9094;-2.7561,1.3584,-1.3413;.5705,1.7498,3.5909;4.22,-1.0456,.1028;2.9023,-1.4861,-.4619;3.4424,-.0859,-.8168;4.3615,-.7398,1.5806;5.4735,-1.6411,-.5106;1.7082,-1.7065,.3885;2.8553,1.1879,-.3713;.4604,-1.7899,-.0649;1.4076,2.2939,1.1676;.257,2.7353,.2812;.9494,1.9742,2.5245;-.7329,1.8162,-.0688;.211,4.0476,-.1872;-1.7758,2.2305,-.8916;-.8401,4.444,-1.0128;-1.8371,3.5394,-1.3671;-3.3282,.426,-.4786;-3.7611,-.7632,-1.0596;-3.5352,.6843,.8747;-4.4081,-1.7107,-.2713;-4.1716,-.28,1.6553;-4.6103,-1.4775,1.0896;2.9554,-2.1527,-1.3175;3.8448,.0122,-1.8169;5.1926,-.046,1.7364;4.5889,-1.6639,2.1207;3.4682,-.2998,2.0205;5.7274,-2.5762,-.0015;6.3174,-.9539,-.399;5.3412,-1.8552,-1.5737;1.8569,-1.8341,1.4553;2.1559,3.0861,1.2411;-.6904,.7987,.2965;.9921,4.7477,.0837;-.8829,5.4612,-1.3835;-2.6604,3.8307,-2.0078;-3.5815,-.9339,-2.1139;-3.2007,1.6158,1.3134;-4.74,-2.6399,-.7203;-4.3273,-.0873,2.7108;-5.1031,-2.222,1.7038; 0.1761238 0.1234120 0.0983856 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= 1315 RedAO= T EigKep= 1.02D-06 NBF= 1315 NBsUse= 1309 1.00D-06 EigRej= 9.92D-07 NBFU= 1309 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= 1455 1455 1455 1455 1455 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.80643113089 -6278.88551575055 -0.079084619663 -6278.88537930430 0.000136446251 -6278.88584002449 -0.000460720192 -6278.88594234264 -0.000102318143 -6278.88594842979 -0.000006087159 -6278.88594909613 -0.000000666338 -6278.88594914565 -0.000000049520 -6278.88594915813 -0.000000012475 -6278.88594915911 -0.000000000982 -6278.88594915936 -0.000000000249 -6278.88594915939 -0.000000000031 -6278.88594916 12 6.267507506722e+03 -2.275717570207e+04 6.300911975926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320173252 LenY= 11317960596 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. PT33215.199S Sun Sep 8 16:16:26 2024 -482.84151 -482.83821 -62.49435 -62.49104 -56.31460 -56.31139 -56.31083 -56.31062 -56.30744 -56.30729 -19.19077 -19.17207 -19.12806 -14.33495 -10.32093 -10.28889 -10.27145 -10.24684 -10.23990 -10.23518 -10.20555 -10.20500 -10.19953 -10.19829 -10.19735 -10.18702 -10.18428 -10.18227 -10.18202 -10.17715 -10.17604 -10.17524 -10.17358 -10.17051 -10.15815 -10.15775 -8.70529 -8.70199 -6.53581 -6.53281 -6.52432 -6.52374 -6.52077 -6.52036 -2.64693 -2.64386 -2.64368 -2.64325 -2.64044 -2.64013 -2.63402 -2.63402 -2.63048 -2.63048 -1.12897 -1.08402 -1.03869 -0.93276 -0.89655 -0.87873 -0.86093 -0.85723 -0.81429 -0.78419 -0.77028 -0.75934 -0.75429 -0.75179 -0.73544 -0.72664 -0.69289 -0.66916 -0.64675 -0.62978 -0.61333 -0.59769 -0.59256 -0.57476 -0.55701 -0.54941 -0.53890 -0.51695 -0.50436 -0.49501 -0.49142 -0.48801 -0.48148 -0.47615 -0.47383 -0.46054 -0.45157 -0.44418 -0.44007 -0.43618 -0.42771 -0.41994 -0.41745 -0.41102 -0.40855 -0.40199 -0.39581 -0.38878 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0.58763 0.59054 0.59416 0.59816 0.59915 0.60023 0.60183 0.60473 0.60660 0.60845 0.61344 0.61656 0.61969 0.62495 0.62599 0.62649 0.62946 0.63111 0.63301 0.63659 0.63958 0.64435 0.64628 0.64804 0.65143 0.65694 0.66197 0.66251 0.66701 0.67089 0.67221 0.67344 0.67832 0.68174 0.68590 0.68765 0.69691 0.70161 0.70314 0.70689 0.70728 0.71407 0.71725 0.72217 0.72407 0.72612 0.72636 0.72847 0.73267 0.73835 0.74273 0.74570 0.74814 0.75117 0.75555 0.76005 0.76531 0.76683 0.77652 0.77759 0.78011 0.78507 0.78912 0.79180 0.79987 0.80313 0.80571 0.80947 0.81484 0.81496 0.82299 0.82536 0.82545 0.83019 0.83241 0.83704 0.84082 0.84422 0.85252 0.85538 0.86271 0.86450 0.86639 0.87850 0.88366 0.88707 0.89060 0.89494 0.90596 0.90849 0.90987 0.91671 0.91809 0.92267 0.92806 0.93406 0.93968 0.94233 0.94819 0.94984 0.95692 0.96001 0.96482 0.96842 0.97669 0.97794 0.98374 0.99111 0.99570 0.99948 1.00553 1.00713 1.01414 1.01535 1.02041 1.02191 1.02600 1.03221 1.03849 1.04784 1.04939 1.05141 1.05810 1.06260 1.06565 1.06761 1.06950 1.07600 1.07846 1.08254 1.08861 1.09179 1.09516 1.09910 1.10383 1.10523 1.11048 1.11218 1.12091 1.12745 1.13132 1.13418 1.13513 1.14594 1.14789 1.15341 1.15944 1.15956 1.16084 1.16428 1.16886 1.17077 1.17246 1.17902 1.18408 1.18903 1.19235 1.19424 1.19812 1.20189 1.20294 1.20727 1.21110 1.21526 1.22107 1.22558 1.23021 1.23382 1.23554 1.23917 1.24372 1.24808 1.25160 1.25293 1.25643 1.26317 1.26840 1.27087 1.27404 1.28086 1.28170 1.28674 1.29100 1.29454 1.29683 1.30031 1.30999 1.31306 1.31485 1.31734 1.32006 1.32531 1.32915 1.33021 1.33488 1.34065 1.34102 1.34755 1.34845 1.35504 1.35854 1.36260 1.36516 1.37289 1.37527 1.37712 1.37925 1.38539 1.38633 1.39076 1.39405 1.39474 1.39884 1.40194 1.40809 1.40994 1.41253 1.41288 1.41974 1.42287 1.42511 1.42660 1.42981 1.43425 1.43766 1.44151 1.44621 1.45124 1.45886 1.46093 1.46469 1.46986 1.47204 1.47661 1.47833 1.48689 1.49134 1.49518 1.49791 1.49891 1.50237 1.50718 1.51454 1.51882 1.52117 1.52642 1.53329 1.53633 1.54302 1.54709 1.55392 1.55705 1.55968 1.56555 1.57453 1.57717 1.58022 1.58429 1.59005 1.59429 1.60047 1.60325 1.60705 1.61139 1.61466 1.61704 1.62778 1.62952 1.63231 1.63888 1.64288 1.65423 1.66059 1.66351 1.66880 1.67148 1.67835 1.69037 1.69432 1.70058 1.70242 1.70586 1.71656 1.72370 1.72475 1.73870 1.73927 1.74510 1.74672 1.75545 1.76109 1.76884 1.77528 1.78162 1.79063 1.79394 1.80139 1.80679 1.80831 1.81045 1.81223 1.82161 1.82577 1.83000 1.84023 1.84516 1.84894 1.85876 1.86912 1.87010 1.87868 1.88264 1.88882 1.90070 1.90536 1.91706 1.92102 1.92817 1.93098 1.94128 1.94968 1.95359 1.95886 1.96560 1.97336 1.98099 1.98769 1.99105 1.99476 2.00237 2.00495 2.02304 2.03223 2.04133 2.04369 2.05162 2.05793 2.06170 2.06613 2.07187 2.07724 2.09156 2.09726 2.10914 2.11706 2.11826 2.13116 2.13840 2.14274 2.14494 2.14906 2.16181 2.16607 2.17547 2.17984 2.19451 2.19781 2.20016 2.21124 2.21686 2.23164 2.24580 2.25248 2.25957 2.26947 2.27398 2.28374 2.29141 2.30508 2.31272 2.32281 2.32639 2.34185 2.35276 2.35379 2.37133 2.37747 2.39193 2.39627 2.40837 2.41091 2.42234 2.43160 2.43482 2.43936 2.44317 2.45180 2.45775 2.46611 2.47376 2.47834 2.48392 2.49461 2.49755 2.50734 2.50963 2.53464 2.54011 2.54838 2.55342 2.57065 2.61024 2.62678 2.63155 2.64872 2.65177 2.66544 2.67744 2.68699 2.70771 2.71312 2.72211 2.72746 2.74378 2.76236 2.77204 2.77711 2.78832 2.79770 2.81145 2.81987 2.82088 2.82738 2.82841 2.83032 2.83967 2.84726 2.84882 2.85099 2.85820 2.85982 2.86765 2.87622 2.88059 2.88797 2.89118 2.90093 2.90308 2.91056 2.91982 2.92684 2.92981 2.93380 2.93752 2.94015 2.94373 2.94861 2.95312 2.95881 2.96109 2.96467 2.97785 2.97869 2.98684 2.99337 2.99551 3.00496 3.00930 3.01532 3.02484 3.02875 3.03290 3.04139 3.04443 3.05957 3.06199 3.06576 3.07682 3.08201 3.09029 3.09268 3.10320 3.10717 3.11131 3.11607 3.12721 3.13663 3.14297 3.15139 3.15243 3.16122 3.16369 3.17722 3.18705 3.19189 3.19828 3.20723 3.20903 3.22049 3.22324 3.22795 3.23818 3.24190 3.24473 3.25331 3.25402 3.25851 3.26363 3.27275 3.27376 3.27634 3.28206 3.28701 3.28958 3.29872 3.30422 3.31115 3.31395 3.31769 3.32848 3.33627 3.33973 3.34341 3.34813 3.35920 3.37131 3.37347 3.37846 3.38576 3.39036 3.39537 3.40105 3.40966 3.41462 3.41876 3.42470 3.43428 3.43573 3.44469 3.44660 3.45014 3.46371 3.46596 3.47820 3.48771 3.49548 3.50243 3.50755 3.51197 3.52360 3.52644 3.53194 3.53879 3.54149 3.54875 3.55858 3.56064 3.56773 3.58358 3.58628 3.59113 3.59720 3.60354 3.60501 3.61230 3.61901 3.62323 3.63224 3.63524 3.63911 3.64253 3.65331 3.65675 3.66166 3.66445 3.66968 3.68310 3.68432 3.69041 3.69757 3.70346 3.70870 3.71343 3.71490 3.72215 3.72810 3.74401 3.75281 3.75621 3.76884 3.77570 3.78148 3.78659 3.79986 3.80196 3.80527 3.81216 3.82361 3.82494 3.83692 3.84991 3.85872 3.85953 3.87791 3.89339 3.89872 3.91579 3.93086 3.93169 3.94058 3.94792 3.95583 3.96792 3.97982 3.99126 4.00141 4.00769 4.02936 4.03660 4.05308 4.06372 4.08845 4.10691 4.11958 4.12839 4.14409 4.16262 4.17647 4.18657 4.19334 4.19647 4.20140 4.21170 4.22157 4.22791 4.23747 4.24636 4.25926 4.26804 4.27487 4.28233 4.28843 4.29922 4.31200 4.31508 4.32339 4.32757 4.32972 4.33267 4.34297 4.35087 4.35760 4.36068 4.36308 4.37000 4.37500 4.38477 4.38848 4.39225 4.39950 4.40387 4.40775 4.40947 4.41624 4.42941 4.43727 4.44202 4.45859 4.46642 4.47489 4.48178 4.48290 4.48847 4.49004 4.49944 4.51092 4.51646 4.52312 4.52632 4.54336 4.55118 4.55308 4.55955 4.56203 4.57712 4.58203 4.58853 4.59291 4.60415 4.60685 4.62085 4.63230 4.63721 4.64690 4.65408 4.66523 4.67807 4.69255 4.71625 4.73327 4.75082 4.75556 4.76014 4.77360 4.78555 4.78876 4.80623 4.82262 4.83106 4.84640 4.86409 4.88460 4.89601 4.91402 4.93958 4.96559 4.98703 4.99526 5.01661 5.03451 5.08314 5.09893 5.14032 5.16230 5.19188 5.21440 5.23044 5.24101 5.25492 5.30603 5.32958 5.35063 5.38178 5.39819 5.43404 5.44793 5.46656 5.48098 5.48687 5.52078 5.54807 5.55072 5.57469 5.58263 5.60533 5.63187 5.64677 5.66543 5.67831 5.72564 5.74433 5.75914 5.78610 5.79174 5.79422 5.81275 5.81812 5.81947 5.83152 5.86218 5.88515 5.89630 5.91735 5.92199 5.93845 5.95123 5.96015 5.97542 5.98458 6.00908 6.02318 6.03003 6.11419 6.14481 6.18987 6.21531 6.30459 6.32920 6.46789 6.52933 6.61043 6.64024 6.69791 6.77065 6.85821 6.91917 6.99947 7.00852 7.06899 7.07128 7.10258 7.11046 7.12243 7.12598 7.12981 7.14519 7.15489 7.18105 7.18536 7.19489 7.20664 7.21492 7.23210 7.24093 7.24728 7.26859 7.27716 7.28126 7.28785 7.28982 7.30971 7.31369 7.32345 7.33051 7.33847 7.34319 7.35840 7.36106 7.37086 7.38513 7.39536 7.41209 7.42733 7.44114 7.44661 7.44962 7.46051 7.46386 7.46755 7.47733 7.49049 7.50764 7.54033 7.54823 7.55467 7.56494 7.57980 7.60249 7.62435 7.63070 7.63208 7.64333 7.65465 7.66817 7.69096 7.69645 7.70756 7.71811 7.73545 7.74207 7.74887 7.76413 7.77561 7.78706 7.84226 7.85758 7.86616 7.87378 7.88846 7.90136 7.91523 7.92676 7.95431 7.96059 7.97122 7.97494 7.97774 7.98484 7.98550 8.01415 8.02174 8.03007 8.05202 8.05828 8.09682 8.11102 8.12105 8.12643 8.16791 8.18650 8.19861 8.22206 8.26650 8.27535 8.28471 8.29608 8.29963 8.31465 8.36140 8.38560 8.41369 8.46454 8.47235 8.49665 8.50779 8.57374 8.59280 8.61357 8.70856 8.72272 8.73303 8.79594 8.80558 8.81915 8.83098 8.85452 8.86340 8.87931 8.93145 8.97752 9.02269 9.04726 9.14073 9.38397 9.40298 10.20467 10.20985 10.88849 10.89677 11.18790 14.41891 14.45840 14.47425 14.48555 14.50600 14.52616 14.59263 14.62047 14.68291 14.81052 14.97742 15.08210 15.10134 15.11239 15.24939 23.98959 24.07751 24.09460 24.33528 24.45513 24.55674 24.62028 24.64083 24.76765 24.96966 24.97184 24.98043 24.99564 25.15105 25.25449 25.38477 25.39414 25.41052 25.41433 25.73366 25.80356 25.81078 37.01681 48.27146 48.27978 50.25382 50.29247 50.49906 289.93453 289.95288 290.04304 290.05710 290.27099 290.454331021 .145861021 .15732 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 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 -0.023747 0.018892 -0.108994 -0.791194 -0.869861 -1.137606 0.150275 -0.086114 -0.272697 -0.465770 -0.283577 -0.428324 0.511924 -0.130091 0.826396 0.885831 0.621272 -0.541054 -0.719829 0.519424 -0.058455 -0.464109 1.089748 -0.161490 -0.374329 -0.275140 -0.301736 -0.292156 0.161272 0.162576 0.152519 0.158590 0.180230 0.160607 0.160085 0.156371 0.189687 0.181306 0.220971 0.161112 0.160457 0.162741 0.158448 0.174755 0.153500 0.153519 0.153764 -0.00000 3.4882 -1.5125 -1.0275 3.9384 -172.7724 -175.3542 -203.4881 -8.1334 2.4589 -0.4451 11.0992 8.5174 -19.6166 -8.1334 2.4589 -0.4451 81.0789 -32.0598 -117.6843 -25.9491 -113.2385 25.3234 -22.4581 -76.9846 -17.5143 27.6376 -8580.6153 -4330.4578 -2499.9705 35.1589 -47.9718 56.1395 -66.9846 -92.7918 -123.3875 -2147.7312 -1707.6334 -1183.0387 55.3664 102.5632 3.3115 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA ALCAMI 2024-09-08T00:00:00.000 0 Single Point Deltamethrin-cisCONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8859492 RMSD=4.387e-09 Dipole=-1.4694931,-0.0365842,-0.4900543 Quadrupole=5.8847858,-11.4943252,5.6095394,-7.3607544,6.8112721,0.8860647 PG=C01 [X(C22H19Br2N1O3)] 0 -0.8097209973 -2.0758905088 -1.0605816826 0 1.0375944488 0.318642852 -2.1733652056 0 -1.7514895874 1.3631828873 1.1373861 0 -3.1507623089 0.3523581299 2.5841107563 0 2.1955666518 -2.0011445625 1.6211036577 0 0.5651444459 3.7251511523 1.3104309209 0 -4.1646386512 1.188160402 -0.8093830242 0 -3.1166014222 0.1840965362 -1.1872889666 0 -3.6366074863 0.2185697343 0.2641310096 0 -3.8271712835 2.664177633 -0.7372229695 0 -5.5848473226 0.9179753467 -1.2697488689 0 -1.7396191684 0.5791639779 -1.5683163595 0 -2.8514169414 0.6354878671 1.4369706655 0 -0.6984277968 -0.2476756334 -1.6096274901 0 -0.928207714 1.7872473745 2.2504589832 0 -0.0731779639 0.6586624922 2.7978970867 0 -0.1030998191 2.873498229 1.7094468952 0 0.6941843214 -0.1096917172 1.9216739366 0 -0.0772899852 0.3912469833 4.1661634363 0 1.4642841519 -1.148804051 2.4350299329 0 0.6984706957 -0.6555329928 4.6620829354 0 1.4722611503 -1.4280835344 3.8005971992 0 2.9341563456 -1.50202009 0.5504513798 0 3.0826744025 -2.3522089349 -0.5423008672 0 3.5613097294 -0.2583902428 0.5868032842 0 3.8687529664 -1.9484027049 -1.6179281741 0 4.333706566 0.1390694379 -0.5038531755 0 4.4917760175 -0.6997805546 -1.6074055474 0 -3.4755616365 -0.698120523 -1.7090291511 0 -4.3160830973 -0.5814509321 0.5286917424 0 -4.519056084 3.1684531393 -0.0566569982 0 -3.9455345577 3.1107261692 -1.7291272189 0 -2.8130829723 2.861568757 -0.3941362554 0 -5.7386437504 1.3421721017 -2.2669492925 0 -6.3028298892 1.3838177143 -0.5882969384 0 -5.7981505993 -0.1524048226 -1.3165113742 0 -1.5653604323 1.6095339525 -1.8589953396 0 -1.5593269751 2.2025445199 3.0392112623 0 0.6915359493 0.1017233101 0.8606022806 0 -0.6861965066 0.9891010588 4.8335923842 0 0.6996845677 -0.8721741424 5.7236869104 0 2.0803659049 -2.2452236252 4.1691419365 0 2.5789359832 -3.3108656895 -0.5401054594 0 3.4443498834 0.3906777965 1.4453230959 0 3.9802477568 -2.6060285988 -2.4724283458 0 4.8167432998 1.1094556611 -0.4840758508 0 5.0930691945 -0.3825424458 -2.4513890294