Gaussian 16 GINC-DEPAZ03 VALENTIN Optimization Deltamethrin CONF56 octanol EM64L-G16RevC.01 11-May-2023 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=n-Octanol) 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:-.852,-2.2333,-1.4571;.9834,.2062,-2.2589;-1.805,1.2425,1.0853;-3.1561,.1981,2.5185;2.3291,-1.823,1.7855;.3932,3.6848,1.1719;-4.1879,.9857,-.8438;-3.1144,.0182,-1.2205;-3.6363,.0392,.2116;-3.9232,2.4699,-.7824;-5.5881,.6631,-1.3102;-1.7477,.4453,-1.5831;-2.8655,.4833,1.3845;-.7237,-.383,-1.7527;-1.039,1.7414,2.1733;-.1376,.693,2.7815;-.2451,2.8318,1.6006;.694,-.0588,1.9602;-.1521,.4897,4.1531;1.5252,-1.0131,2.5293;.681,-.4714,4.7074;1.5223,-1.2218,3.9035;3.0096,-1.3439,.6974;3.5795,-.0772,.6714;3.1735,-2.2174,-.3687;4.3076,.3119,-.4441;3.9167,-1.8196,-1.4691;4.4817,-.5526,-1.5162;-3.4601,-.8591,-1.7588;-4.2921,-.7836,.4716;-2.9135,2.7436,-.4874;-4.6096,2.9444,-.0787;-4.1048,2.9117,-1.7639;-5.7651,-.412,-1.3603;-5.7637,1.0757,-2.3056;-6.3309,1.0923,-.6353;-1.5711,1.501,-1.758;-1.6846,2.1737,2.9445;.6953,.1009,.8882;-.8092,1.0742,4.7843;.6757,-.6379,5.7764;2.1732,-1.9721,4.3345;3.4692,.6026,1.5071;2.7213,-3.2005,-.3335;4.7507,1.2994,-.4654;4.0409,-2.5021,-2.2999;5.0553,-.2417,-2.3795; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5086638/Gau-3235.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5086638/" chk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/octanol/CONF56 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF56 octanol 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 1.8782 1.8754 1.3382 1.4211 1.2049 1.3622 1.3699 1.1484 1.4934 1.5212 1.5089 1.5107 1.5244 1.4771 1.0858 1.4721 1.0838 1.0869 1.0916 1.0915 1.0907 1.0917 1.0916 1.328 1.0845 1.5104 1.4654 1.0948 1.3897 1.3867 1.3876 1.0838 1.3875 1.0825 1.3899 1.3846 1.0819 1.0827 1.3892 1.3879 1.3877 1.083 1.3862 1.0827 1.3882 1.0825 1.388 1.0824 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 117.0757 121.2616 121.4236 116.7466 121.3483 114.6743 112.6554 122.6655 114.8109 122.9218 111.5812 113.9842 123.7028 114.7928 124.987 114.969 110.7796 114.9417 110.0912 109.4164 107.4387 107.2592 107.3993 112.0259 110.4844 110.8463 107.7328 107.7892 107.7971 124.3681 118.1449 117.4501 122.4028 114.0788 123.518 114.4673 122.7971 122.7125 112.7232 104.7145 111.1037 110.5234 110.0225 107.5183 119.6479 119.5905 120.7614 119.2171 120.3647 120.418 119.3721 120.2603 120.3674 122.5775 116.8597 120.5004 120.5493 119.898 119.5527 119.5969 119.7578 120.6444 122.5174 116.6562 120.7314 119.0766 121.0701 119.8521 119.5025 119.8143 120.6832 120.7916 119.102 120.103 120.4719 119.3348 120.1874 119.4186 120.242 120.3392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 180.5554 estimate D2E/DX2|estimate D2E/DX2 178.8319 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 -1.7178 178.091 76.8604 -162.9436 -47.1618 40.4419 -142.4223 37.905 -145.6193 -1.3999 -147.3298 143.0277 -2.9022 2.6527 143.7153 -138.2612 2.8014 -32.0238 -153.4926 88.6979 40.611 -80.8578 161.3327 -177.7655 60.7657 -57.0437 31.9716 -88.1521 152.4161 -36.2656 -156.3892 84.1789 179.4294 59.3058 -60.126 0.3275 -143.1448 141.3016 -2.1706 170.7851 -11.484 97.1112 -85.1579 -43.0326 134.6983 -53.9343 125.8721 18.9209 -161.2727 163.6725 -16.5211 -3.5416 178.3042 178.713 0.5588 50.4104 -129.4379 -66.3854 113.7664 175.0267 -4.8215 179.5549 -0.2574 -0.5987 179.589 -179.7856 0.3628 0.3679 -179.4837 177.397 0.3627 -2.7907 -179.8251 0.1037 -179.9272 179.9551 -0.0758 -177.0999 2.5826 0.099 179.7815 -0.335 179.9853 179.6958 0.0162 176.9633 -2.6257 0.6278 -178.9612 -176.4233 3.5576 0.1194 -179.8997 -0.7603 179.9128 178.8337 -0.4931 -0.7491 -179.8631 179.2702 0.1562 0.144 -179.6978 179.4642 -0.3776 0.619 -179.5394 179.7254 -0.433 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3889.0253454881 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= 1.27D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 7.75D-07 NBFU= 780 Berny optimization. local minimum Step number 20 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00299 0.00623 0.00886 0.01085 0.01185 0.01622 0.01797 0.01919 0.02026 0.02126 0.02216 0.02238 0.02241 0.02245 0.02248 0.02248 0.02251 0.02255 0.02257 0.02259 0.02261 0.02266 0.02273 0.02285 0.02316 0.02361 0.02461 0.02860 0.03039 0.03425 0.03605 0.04000 0.04302 0.04887 0.05502 0.05642 0.05834 0.05944 0.06567 0.06976 0.07436 0.08165 0.08587 0.09756 0.09955 0.11097 0.12927 0.13238 0.15622 0.15941 0.15971 0.15994 0.15996 0.16000 0.16000 0.16000 0.16001 0.16007 0.16012 0.16023 0.16037 0.16065 0.16085 0.16189 0.17661 0.18561 0.18954 0.19570 0.19958 0.20421 0.21883 0.22003 0.22029 0.22510 0.23209 0.23483 0.23612 0.23932 0.24299 0.24733 0.25020 0.25088 0.25323 0.26398 0.27020 0.28324 0.30662 0.31267 0.31350 0.31601 0.34214 0.34478 0.34615 0.34626 0.34634 0.34644 0.34719 0.35112 0.35277 0.35426 0.35493 0.35526 0.35582 0.35665 0.35690 0.35692 0.35701 0.35706 0.35742 0.35782 0.36021 0.36414 0.38004 0.39070 0.41123 0.43238 0.43428 0.43916 0.44731 0.47433 0.47689 0.47718 0.47753 0.47821 0.47914 0.48093 0.49768 0.51653 0.55145 0.57283 0.61732 1.01308 1.35426 1.64275 -2.89592894e-08 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 3.61583 3.61263 2.56255 2.73534 2.29556 2.61051 2.62305 2.17662 2.84067 2.90402 2.86490 2.86810 2.91681 2.79768 2.05118 2.78554 2.04628 2.05731 2.06760 2.06841 2.06499 2.06907 2.06816 2.51557 2.04874 2.86854 2.77485 2.06486 2.63767 2.63390 2.63044 2.04598 2.63471 2.04774 2.63545 2.62918 2.04825 2.04762 2.63363 2.63234 2.63466 2.04592 2.62989 2.04731 2.63596 2.04947 2.63702 2.04919 2.04867 2.03585 2.11677 2.10773 2.04308 2.09874 2.00775 1.97602 2.13634 2.01579 2.15046 1.94052 1.98563 2.16596 2.00789 2.17923 2.01302 1.92633 1.98327 1.91511 1.91147 1.88163 1.88796 1.88150 1.95240 1.91903 1.92930 1.88674 1.88899 1.88554 2.18412 2.06186 2.03693 2.13557 1.98619 2.16140 2.00428 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-0.00012 -0.00011 -0.00012 0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00002 -0.00000 0.00001 -0.00008 -0.00001 -0.00004 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00007 0.00006 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00010 0.00010 0.00001 0.00001 -0.00012 -0.00007 -0.00003 0.00002 0.00003 -0.00001 0.00002 -0.00001 0.00003 0.00001 -0.00003 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 3.61586 3.61265 2.56252 2.73533 2.29557 2.61049 2.62299 2.17663 2.84068 2.90403 2.86492 2.86808 2.91678 2.79769 2.05118 2.78557 2.04628 2.05731 2.06761 2.06841 2.06500 2.06907 2.06816 2.51557 2.04875 2.86854 2.77487 2.06487 2.63765 2.63391 2.63044 2.04598 2.63470 2.04774 2.63543 2.62919 2.04825 2.04762 2.63363 2.63236 2.63467 2.04592 2.62988 2.04731 2.63595 2.04947 2.63704 2.04920 2.04867 2.03582 2.11677 2.10773 2.04310 2.09874 2.00780 1.97598 2.13641 2.01574 2.15050 1.94048 1.98562 2.16593 2.00790 2.17925 2.01304 1.92631 1.98328 1.91512 1.91145 1.88163 1.88796 1.88150 1.95241 1.91904 1.92929 1.88674 1.88897 1.88554 2.18409 2.06189 2.03693 2.13555 1.98621 2.16139 2.00426 2.14789 2.13072 1.95695 1.83006 1.91551 1.94742 1.92498 1.88560 2.08498 2.08958 2.10859 2.07676 2.10198 2.10444 2.08447 2.09622 2.10245 2.13847 2.03435 2.10870 2.10127 2.09323 2.08869 2.08651 2.07786 2.11882 2.14494 2.02447 2.11214 2.07625 2.10441 2.10250 2.08390 2.07979 2.11945 2.10674 2.07958 2.09685 2.10121 2.08432 2.09752 2.08592 2.09793 2.09934 3.15576 3.11816 0.03453 -3.09883 1.37320 -2.79400 -0.77251 0.75051 -2.45286 0.55624 -2.64637 -0.04978 -2.60249 2.48111 -0.07160 0.04340 2.50934 -2.41579 0.05016 -0.62158 -2.72942 1.49174 0.63853 -1.46931 2.75185 3.10917 1.00132 -1.06070 0.55797 -1.53857 2.66433 -0.64244 -2.73898 1.46392 3.13368 1.03714 -1.04315 -0.00829 -2.50510 2.44188 -0.05493 3.01374 -0.15409 1.72687 -1.44096 -0.70760 2.40776 -0.96152 2.18845 0.30553 -2.82769 2.82909 -0.30413 -0.07176 3.09833 3.09573 -0.01736 0.90504 -2.22773 -1.14195 2.00846 3.04540 -0.08738 3.13650 -0.00038 -0.01401 3.13229 3.13918 0.00720 0.00654 -3.12545 3.08868 0.01145 -0.05763 -3.13487 0.00371 -3.13778 3.13566 -0.00583 -3.08238 0.05596 -0.00144 3.13689 -0.00624 3.13869 3.13526 -0.00300 3.09852 -0.05146 0.02093 -3.12905 -3.09118 0.05955 -0.00937 3.14136 -0.01520 3.13065 3.13477 -0.00256 -0.00817 -3.13274 3.12407 -0.00050 -0.00190 3.14006 3.13539 -0.00584 0.01373 -3.12822 3.13817 -0.00378 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001277 0.000221 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.447970e-08 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 1.9134 1.9117 1.356 1.4475 1.2148 1.3814 1.3881 1.1518 1.5032 1.5367 1.516 1.5177 1.5435 1.4805 1.0854 1.474 1.0828 1.0887 1.0941 1.0946 1.0927 1.0949 1.0944 1.3312 1.0841 1.518 1.4684 1.0927 1.3958 1.3938 1.392 1.0827 1.3942 1.0836 1.3946 1.3913 1.0839 1.0836 1.3937 1.393 1.3942 1.0827 1.3917 1.0834 1.3949 1.0845 1.3955 1.0844 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.6456 121.2821 120.7642 117.0597 120.2489 115.0357 113.2173 122.4034 115.4964 123.2122 111.1839 113.7684 124.1004 115.0433 124.8606 115.3378 110.3708 113.633 109.7279 109.5194 107.8097 108.1719 107.802 111.8643 109.9525 110.5407 108.1022 108.231 108.0333 125.1407 118.1357 116.7077 122.3589 113.8001 123.8391 114.8368 123.0644 122.0806 112.1235 104.8554 109.7506 111.5819 110.2908 108.0369 119.4636 119.7207 120.8137 118.9879 120.4351 120.5764 119.4322 120.1042 120.4613 122.5292 116.555 120.8199 120.3926 119.9332 119.6742 119.5487 119.0508 121.4002 122.8926 115.9951 121.0181 118.9597 120.5726 120.466 119.3978 119.1641 121.436 120.7066 119.1525 120.1404 120.3903 119.4239 120.1786 119.5153 120.2021 120.2826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 180.8119 -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 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 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 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 1.9724 -177.5543 78.6922 -160.0675 -44.2444 42.9689 -140.5671 31.8973 -151.604 -2.8497 -149.1094 142.1614 -4.0982 2.4834 143.775 -138.4171 2.8746 -35.6421 -156.4118 85.4421 36.5584 -84.2113 157.6426 178.1131 57.3433 -60.8027 31.9586 -88.1638 152.645 -36.8196 -156.9421 83.8668 179.537 59.4145 -59.7766 -0.4816 -143.5368 139.9053 -3.1499 172.6847 -8.8194 98.956 -82.5481 -40.5316 137.9643 -55.0949 125.3865 17.501 -162.0176 162.0881 -17.4306 -4.1143 177.5177 177.3705 -0.9975 51.8634 -127.6304 -65.4227 115.0835 174.4943 -4.9995 179.708 -0.0194 -0.8038 179.4687 179.8616 0.411 0.3747 -179.0758 176.9733 0.6565 -3.2997 -179.6164 0.213 -179.7826 179.6615 -0.3341 -176.6114 3.2025 -0.0828 179.7311 -0.3578 179.8329 179.6379 -0.1715 177.5265 -2.9544 1.1989 -179.282 -177.1045 3.4161 -0.535 179.9857 -0.8727 179.3738 179.6076 -0.1459 -0.4698 -179.4936 178.9974 -0.0264 -0.1069 179.9138 179.6441 -0.3351 0.7866 -179.2342 179.803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0645687181 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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3.506214 2.635759 3.493744 2.115095 4.223995 4.455824 4.977504 5.542945 5.253855 5.684621 6.174782 6.540007 6.765939 7.326653 7.905816 7.648319 8.717460 8.498468 8.999188 2.381694 0.000000 5.473481 4.976181 2.440324 3.946318 7.314641 3.817524 2.200313 2.829370 2.885304 1.086941 3.486987 2.800322 2.935118 4.021425 3.405499 4.753456 3.389343 5.182471 5.851430 6.550920 7.088176 7.394608 7.293381 7.173489 7.853392 7.619649 8.272680 8.161676 3.859377 3.906537 0.000000 6.544276 6.597919 3.480981 4.049744 8.622561 5.209656 2.144715 3.478765 3.077692 1.091564 2.771014 4.086470 3.352566 5.382779 4.389566 5.766086 4.677774 6.426877 6.618402 7.752347 7.909815 8.415200 8.777429 8.760975 9.343643 9.304832 9.865386 9.846217 4.314041 3.781732 1.756156 0.000000 6.094723 5.784019 4.024062 5.157746 8.741300 5.426668 2.136174 3.106219 3.517631 1.091549 2.731725 3.416412 4.164745 4.720944 5.125464 6.428139 5.120862 6.761757 7.516691 8.095192 8.730804 8.992746 8.647659 8.597280 9.012601 8.903339 9.317517 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2.155994 1.084110 8.680596 9.982031 8.808152 10.541580 9.670649 11.009030 10.974817 11.720216 6.954944 9.011775 5.544094 9.416835 9.304889 7.507919 4.300077 4.307830 2.484825 2.487253 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 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0.1697617 0.1218374 0.0959176 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= 802 802 802 802 802 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= 1.41D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.37D-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= 802 802 802 802 802 MxSgAt= 47 MxSgA2= 47. 1 1.31510385e+00 -3.46380555e-01 -3.81325647e-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 -0.001538639 -0.014847972 0.002751927 0.012845500 0.006284321 -0.003784535 0.001269203 0.003770234 -0.012596176 -0.004712372 -0.003732455 0.017029037 0.001142240 -0.012073328 0.002600409 0.004616052 0.006169783 -0.002935070 -0.003618268 0.004383445 -0.003031990 0.003034608 -0.002130862 -0.007945003 -0.001731294 -0.005489360 0.008168411 0.001465511 0.004305776 0.000457307 -0.003885774 -0.001496708 -0.000960491 -0.002592549 0.003612274 -0.001753726 -0.006451903 -0.003680927 -0.010282837 -0.005819872 0.005032779 0.001195461 0.006283152 0.006479525 0.007812722 -0.000624260 -0.000156230 0.000512473 -0.002588526 -0.002050839 0.001611735 -0.000328508 0.000725379 -0.005921848 -0.002285634 0.002834209 0.003649554 -0.003869673 0.004729551 0.005012428 -0.000231936 -0.000622472 0.004918300 0.002218049 -0.003584729 0.002898431 0.002964812 0.002215923 -0.006476426 0.000584185 0.003966487 0.003623538 -0.000993804 -0.004826298 -0.000714572 0.002118276 0.004477775 0.000079105 0.000655640 -0.003191966 -0.003499156 0.002649038 0.001261954 -0.003888519 0.001078750 -0.000522600 0.000242348 0.000736652 0.000706040 0.001363937 0.001649024 -0.001644907 0.001270638 -0.001483267 0.000431631 0.001359104 -0.000641242 0.000456505 -0.002101048 0.000087499 -0.001726840 0.000051598 0.000215562 0.001123075 -0.001961982 -0.001068591 0.001167402 0.001483292 0.000668692 -0.000339651 0.000690959 -0.001163208 -0.001345337 -0.001358937 0.000178267 -0.000145189 0.000277807 -0.000824830 0.000356112 0.000277190 -0.000036532 -0.000239155 0.001533450 0.001012773 -0.000710069 -0.001116236 -0.001287969 -0.000752613 0.000657394 -0.000937214 -0.000184114 0.001291831 0.000487914 0.001410454 -0.000098207 0.000115566 -0.000880663 -0.001164215 0.000638899 0.000474651 -0.001229412 0.017029037 0.003989358 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -6278.81196699650 -6278.81196918924 -0.000002192735 -6278.81196917389 0.000000015350 -6278.81196922002 -0.000000046133 -6278.81196922145 -0.000000001426 -6278.81196922133 0.000000000120 -6278.81196922113 0.000000000198 -6278.81196922192 -0.000000000789 -6278.81196922146 0.000000000460 -6278.81196922 9 6.267817158100e+03 -2.268610507643e+04 6.264978209580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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) PT347686.800S 2023-05-11T19:36:12.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.016438 0.094970 0.162614 -0.271656 0.010766 -0.301731 -0.227653 0.048762 -0.102568 -0.580104 -0.260557 -0.295637 -0.380116 -0.057351 0.517710 0.909914 -0.511165 1.101338 -0.438905 -1.190424 -0.236253 -0.514717 -0.218363 0.038304 -0.154275 -0.114654 -0.085676 -0.235766 0.203736 0.200276 0.149420 0.167541 0.169396 0.156926 0.169062 0.164923 0.201522 0.233565 0.177082 0.154027 0.165954 0.164457 0.171504 0.156872 0.158867 0.156394 0.155232 -0.00000 -482.84391 -482.84007 -62.49661 -62.49276 -56.31707 -56.31333 -56.31309 -56.31289 -56.30917 -56.30902 -19.19138 -19.17196 -19.12931 -14.33623 -10.32356 -10.29208 -10.27384 -10.24906 -10.24145 -10.23523 -10.20920 -10.20697 -10.20309 -10.20141 -10.20111 -10.18903 -10.18636 -10.18470 -10.18401 -10.17842 -10.17728 -10.17640 -10.17447 -10.17177 -10.16249 -10.16221 -8.70626 -8.70246 -6.53794 -6.53444 -6.52470 -6.52421 -6.52068 -6.52029 -2.64881 -2.64525 -2.64508 -2.64472 -2.64136 -2.64108 -2.63420 -2.63420 -2.63015 -2.63014 -1.13240 -1.08909 -1.04309 -0.93660 -0.90005 -0.88114 -0.86344 -0.85926 -0.81687 -0.78567 -0.77304 -0.76224 -0.75623 -0.75307 -0.73762 -0.72902 -0.69639 -0.67134 -0.64987 -0.63188 -0.61452 -0.60069 -0.59428 -0.57777 -0.55921 -0.55284 -0.54175 -0.51803 -0.50530 -0.49657 -0.49383 -0.48966 -0.48366 -0.47904 -0.47516 -0.46119 -0.45321 -0.44525 -0.44134 -0.43907 -0.42866 -0.42241 -0.41806 -0.41227 -0.40948 -0.40402 -0.39568 -0.39174 -0.38533 -0.38405 -0.38041 -0.37693 -0.37451 -0.37010 -0.36396 -0.36244 -0.35845 -0.34977 -0.34848 -0.34079 -0.33017 -0.32543 -0.31442 -0.30507 -0.30232 -0.29127 -0.28441 -0.27154 -0.26473 -0.25987 -0.24659 -0.23091 -0.04694 -0.04618 -0.03653 -0.02688 -0.01790 -0.01134 -0.00659 -0.00354 0.00048 0.00299 0.01073 0.01264 0.01497 0.01972 0.02740 0.02837 0.03053 0.03467 0.03663 0.04492 0.04616 0.04829 0.05018 0.05174 0.05301 0.05929 0.06251 0.06875 0.07100 0.07375 0.07608 0.07785 0.08181 0.08282 0.08716 0.08995 0.09273 0.09827 0.09949 0.10256 0.10610 0.10698 0.11132 0.11229 0.11585 0.11766 0.12032 0.12289 0.12440 0.12616 0.13123 0.13294 0.13575 0.13706 0.14006 0.14162 0.14291 0.14570 0.14866 0.15232 0.15535 0.15672 0.15783 0.16251 0.16509 0.16872 0.16956 0.17167 0.17582 0.17856 0.18129 0.18210 0.18499 0.18881 0.19012 0.19282 0.19510 0.19700 0.20032 0.20053 0.20317 0.20663 0.20723 0.20992 0.21376 0.21515 0.21781 0.21893 0.22021 0.22315 0.22524 0.22614 0.22744 0.22878 0.23196 0.23403 0.23570 0.23599 0.23814 0.24068 0.24236 0.24613 0.25040 0.25108 0.25266 0.25448 0.25730 0.25984 0.26042 0.26339 0.26417 0.26668 0.26952 0.27018 0.27199 0.27868 0.27995 0.28430 0.28630 0.28790 0.28914 0.29203 0.29429 0.29937 0.30065 0.30493 0.30674 0.30725 0.31324 0.31524 0.31842 0.31869 0.32285 0.32474 0.32932 0.33408 0.33578 0.34247 0.34676 0.34735 0.34819 0.35527 0.35755 0.36102 0.36649 0.36807 0.37407 0.37630 0.38068 0.38844 0.39486 0.39684 0.40177 0.40828 0.41346 0.41501 0.42070 0.42714 0.43013 0.43914 0.44046 0.44645 0.45157 0.45562 0.45940 0.46748 0.47606 0.48307 0.48791 0.49306 0.50045 0.50429 0.51548 0.52165 0.52514 0.52667 0.53941 0.54439 0.54900 0.55466 0.56009 0.56212 0.56306 0.56566 0.57136 0.57401 0.57960 0.58246 0.58869 0.59441 0.59568 0.60211 0.60332 0.61253 0.61692 0.61995 0.62756 0.62892 0.63467 0.63571 0.63940 0.64376 0.64821 0.65119 0.65548 0.66317 0.66725 0.67079 0.67272 0.67661 0.67907 0.68321 0.68670 0.68781 0.69527 0.69983 0.70324 0.70419 0.70786 0.71003 0.71345 0.71496 0.72057 0.72445 0.72638 0.73192 0.73799 0.73921 0.74333 0.74386 0.74764 0.75491 0.75916 0.76175 0.76562 0.76878 0.77754 0.77890 0.78468 0.78958 0.79419 0.79687 0.79978 0.80470 0.80991 0.81392 0.82431 0.82533 0.82876 0.83238 0.83455 0.83777 0.84501 0.84816 0.85654 0.85909 0.86484 0.87026 0.87908 0.88128 0.89173 0.89560 0.89774 0.90666 0.91778 0.92113 0.92994 0.93333 0.94056 0.94934 0.95170 0.95595 0.96629 0.96992 0.97210 0.97544 0.98581 0.99477 0.99660 1.00631 1.01631 1.02027 1.02605 1.03457 1.04042 1.04637 1.04994 1.05610 1.06593 1.07143 1.07784 1.08872 1.09140 1.09304 1.10337 1.10744 1.11155 1.12803 1.13504 1.13817 1.14340 1.14710 1.15141 1.16112 1.17233 1.19128 1.20086 1.20580 1.22064 1.23045 1.23800 1.25650 1.27791 1.29434 1.30157 1.31311 1.31523 1.33259 1.33711 1.34821 1.36136 1.36721 1.36901 1.38948 1.39908 1.40306 1.41207 1.42265 1.43145 1.44848 1.46177 1.47030 1.47982 1.48518 1.48822 1.49433 1.50717 1.51487 1.51592 1.52733 1.52763 1.53516 1.55039 1.55206 1.56133 1.56758 1.57375 1.57659 1.57739 1.58244 1.58479 1.59163 1.59990 1.60342 1.61308 1.62849 1.62902 1.63776 1.65106 1.65854 1.66265 1.66629 1.66974 1.67170 1.68212 1.69209 1.69501 1.70140 1.70709 1.71621 1.72489 1.72905 1.73804 1.74468 1.74702 1.75298 1.76151 1.76607 1.76912 1.78038 1.78869 1.79413 1.80529 1.81485 1.82400 1.83130 1.83349 1.84129 1.85255 1.86419 1.87248 1.87549 1.89597 1.90790 1.90935 1.91831 1.92615 1.93172 1.93481 1.94024 1.94835 1.95190 1.95623 1.95881 1.97426 1.97823 1.98108 1.98664 1.99651 2.00236 2.01235 2.01344 2.01896 2.02613 2.03117 2.04703 2.05606 2.05739 2.06729 2.08057 2.08508 2.08906 2.09005 2.09313 2.10010 2.10027 2.10939 2.12079 2.13186 2.14769 2.15186 2.16991 2.18132 2.19177 2.19604 2.21322 2.21973 2.22456 2.23580 2.25392 2.26290 2.27056 2.28545 2.29416 2.32068 2.32819 2.34202 2.34771 2.35848 2.40353 2.41197 2.41612 2.43333 2.43430 2.44296 2.45148 2.45633 2.46684 2.47603 2.49103 2.50675 2.51389 2.51933 2.52712 2.53938 2.55602 2.56462 2.58764 2.61576 2.63019 2.63312 2.63856 2.65405 2.66219 2.66583 2.67711 2.70651 2.70857 2.72036 2.72232 2.73338 2.73619 2.73931 2.74895 2.75798 2.75972 2.76551 2.76948 2.77506 2.77813 2.78285 2.78793 2.79365 2.79963 2.80180 2.80635 2.81949 2.82698 2.83568 2.83792 2.85042 2.85347 2.85926 2.86683 2.87352 2.88970 2.89659 2.90197 2.90971 2.92573 2.93156 2.93754 2.94315 2.95298 2.95710 2.96614 2.97167 2.98217 2.99621 3.00327 3.01441 3.04699 3.07053 3.07581 3.08772 3.09161 3.10368 3.10774 3.11616 3.12734 3.13487 3.16180 3.16239 3.17360 3.19310 3.20874 3.22243 3.22844 3.23916 3.26201 3.28074 3.29400 3.32822 3.35406 3.36356 3.37843 3.38701 3.39675 3.42207 3.45003 3.45952 3.51925 3.54335 3.55350 3.57872 3.60138 3.62389 3.64059 3.65252 3.68410 3.70240 3.70716 3.73105 3.78951 3.80641 3.82420 3.84064 3.85132 3.91614 3.98177 3.99186 3.99905 4.01670 4.02721 4.03768 4.08800 4.09966 4.11405 4.14456 4.15664 4.16776 4.17901 4.18141 4.19268 4.21169 4.21490 4.23240 4.24501 4.26142 4.27220 4.28670 4.31019 4.34714 4.41763 4.54978 4.56180 4.57472 4.59500 4.64527 4.84539 4.85655 5.11494 5.15989 5.16828 5.24592 5.43787 5.45144 5.65311 5.89007 5.90724 6.82835 6.84760 7.60951 7.63419 7.66147 7.71186 7.75301 7.78207 23.57279 23.61217 23.64059 23.77711 23.80711 23.87581 23.89144 23.94685 23.95176 23.95921 23.96973 23.97539 23.99510 24.00251 24.07195 24.07732 24.09073 24.10476 24.18331 24.19873 24.21619 24.35378 35.87854 48.07480 48.08840 49.93202 49.98139 50.02208 289.80469 289.83076 289.85487 289.90679 289.96839 290.004181020 .901611020 .91924 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 0.012263 0.087228 0.152777 -0.281268 0.003149 -0.295326 -0.206047 0.006710 -0.038600 -0.585899 -0.257118 -0.350637 -0.406706 0.059478 0.528822 0.916144 -0.564630 1.038443 -0.414315 -1.227082 -0.226052 -0.475451 -0.178055 0.077123 -0.165983 -0.159901 -0.125939 -0.225073 0.204638 0.201887 0.149075 0.167570 0.170789 0.158532 0.170318 0.166485 0.203519 0.235124 0.170361 0.158860 0.168610 0.166904 0.174818 0.158399 0.160693 0.158753 0.156611 -0.00000 1.27627107e+00 -4.39981452e-01 -4.48785959e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2440 -1.1183 -1.1407 3.6160 -173.7565 -177.7511 -202.1384 -7.2006 2.5995 -2.9202 10.7922 6.7976 -17.5898 -7.2006 2.5995 -2.9202 74.5693 -41.3177 -108.9010 -24.1489 -117.6014 27.3694 -23.4993 -81.6910 -28.7739 26.3354 -8680.2310 -4526.9912 -2490.8942 41.3044 -42.8910 73.9235 -84.5495 -91.3223 -111.9912 -2207.8858 -1727.5786 -1213.7737 60.7086 95.7533 -5.3313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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Gaussian 16 GINC-DEPAZ03 VALENTIN Optimization Deltamethrin CONF56 octanol 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 CONF56 octanol 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: "/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/octanol/CONF56/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 1.9134 1.9117 1.356 1.4475 1.2148 1.3814 1.3881 1.1518 1.5032 1.5367 1.516 1.5177 1.5435 1.4805 1.0854 1.474 1.0828 1.0887 1.0941 1.0946 1.0927 1.0949 1.0944 1.3312 1.0841 1.518 1.4684 1.0927 1.3958 1.3938 1.392 1.0827 1.3942 1.0836 1.3946 1.3913 1.0839 1.0836 1.3937 1.393 1.3942 1.0827 1.3917 1.0834 1.3949 1.0845 1.3955 1.0844 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.6456 121.2821 120.7642 117.0597 120.2489 115.0357 113.2173 122.4034 115.4964 123.2122 111.1839 113.7684 124.1004 115.0433 124.8606 115.3378 110.3708 113.633 109.7279 109.5194 107.8097 108.1719 107.802 111.8643 109.9525 110.5407 108.1022 108.231 108.0333 125.1407 118.1357 116.7077 122.3589 113.8001 123.8391 114.8368 123.0644 122.0806 112.1235 104.8554 109.7506 111.5819 110.2908 108.0369 119.4636 119.7207 120.8137 118.9879 120.4351 120.5764 119.4322 120.1042 120.4613 122.5292 116.555 120.8199 120.3926 119.9332 119.6742 119.5487 119.0508 121.4002 122.8926 115.9951 121.0181 118.9597 120.5726 120.466 119.3978 119.1641 121.436 120.7066 119.1525 120.1404 120.3903 119.4239 120.1786 119.5153 120.2021 120.2826 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 180.8119 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.655 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 1.9724 -177.5543 78.6922 -160.0675 -44.2444 42.9689 -140.5671 31.8973 -151.604 -2.8497 -149.1094 142.1614 -4.0982 2.4834 143.775 -138.4171 2.8746 -35.6421 -156.4118 85.4421 36.5584 -84.2113 157.6426 178.1131 57.3433 -60.8027 31.9586 -88.1638 152.645 -36.8196 -156.9421 83.8668 179.537 59.4145 -59.7766 -0.4816 -143.5368 139.9053 -3.1499 172.6847 -8.8194 98.956 -82.5481 -40.5316 137.9643 -55.0949 125.3865 17.501 -162.0176 162.0881 -17.4306 -4.1143 177.5177 177.3705 -0.9975 51.8634 -127.6304 -65.4227 115.0835 174.4943 -4.9995 179.708 -0.0194 -0.8038 179.4687 179.8616 0.411 0.3747 -179.0758 176.9733 0.6565 -3.2997 -179.6164 0.213 -179.7826 179.6615 -0.3341 -176.6114 3.2025 -0.0828 179.7311 -0.3578 179.8329 179.6379 -0.1715 177.5265 -2.9544 1.1989 -179.282 -177.1045 3.4161 -0.535 179.9857 -0.8727 179.3738 179.6076 -0.1459 -0.4698 -179.4936 178.9974 -0.0264 -0.1069 179.9138 179.6441 -0.3351 0.7866 -179.2342 179.803 -0.2178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00099 0.00146 0.00196 0.00249 0.00332 0.00707 0.00907 0.01531 0.01653 0.01715 0.01739 0.01775 0.01805 0.01851 0.01940 0.01994 0.02070 0.02199 0.02207 0.02242 0.02358 0.02448 0.02521 0.02558 0.02678 0.02800 0.02818 0.02886 0.02946 0.03074 0.03230 0.03487 0.04059 0.04416 0.04495 0.04561 0.04662 0.04676 0.05101 0.05950 0.06047 0.06097 0.06388 0.07618 0.08013 0.08224 0.09146 0.10218 0.10677 0.10834 0.10873 0.11076 0.11120 0.11419 0.11679 0.11859 0.12092 0.12123 0.12334 0.12370 0.12417 0.12464 0.13731 0.14023 0.14760 0.15070 0.15585 0.16172 0.17231 0.17252 0.17660 0.17910 0.18074 0.18519 0.19037 0.19265 0.19429 0.19619 0.19883 0.20857 0.21617 0.21844 0.22216 0.22526 0.23690 0.24261 0.25766 0.26284 0.27662 0.28968 0.29852 0.30028 0.30115 0.31712 0.31976 0.32286 0.32917 0.33020 0.33031 0.33303 0.33340 0.33660 0.34100 0.34266 0.34994 0.35125 0.35458 0.35533 0.35568 0.35659 0.35737 0.35757 0.35877 0.35980 0.35998 0.36046 0.36180 0.36561 0.38860 0.39313 0.41022 0.43249 0.43835 0.45640 0.46162 0.46317 0.46566 0.47644 0.49648 0.51020 0.54053 0.61088 0.81130 1.25354 1.78090 Angle between quadratic step and forces= 76.07 degrees. 1 2 3 0.00103813 0.00000197 0.00000000 0.00000032 0.00000000 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 3.61583 3.61263 2.56255 2.73534 2.29556 2.61051 2.62305 2.17662 2.84067 2.90402 2.86490 2.86810 2.91681 2.79768 2.05118 2.78554 2.04628 2.05731 2.06760 2.06841 2.06499 2.06907 2.06816 2.51557 2.04874 2.86854 2.77485 2.06486 2.63767 2.63390 2.63044 2.04598 2.63471 2.04774 2.63545 2.62918 2.04825 2.04762 2.63363 2.63234 2.63466 2.04592 2.62989 2.04731 2.63596 2.04947 2.63702 2.04919 2.04867 2.03585 2.11677 2.10773 2.04308 2.09874 2.00775 1.97602 2.13634 2.01579 2.15046 1.94052 1.98563 2.16596 2.00789 2.17923 2.01302 1.92633 1.98327 1.91511 1.91147 1.88163 1.88796 1.88150 1.95240 1.91903 1.92930 1.88674 1.88899 1.88554 2.18412 2.06186 2.03693 2.13557 1.98619 2.16140 2.00428 2.14788 2.13071 1.95692 1.83007 1.91551 1.94747 1.92494 1.88560 2.08503 2.08952 2.10860 2.07673 2.10199 2.10445 2.08448 2.09621 2.10245 2.13854 2.03427 2.10871 2.10125 2.09323 2.08871 2.08652 2.07783 2.11883 2.14488 2.02450 2.11216 2.07624 2.10439 2.10253 2.08388 2.07981 2.11946 2.10673 2.07960 2.09685 2.10121 2.08434 2.09751 2.08594 2.09792 2.09933 3.15576 3.11812 0.03443 -3.09891 1.37344 -2.79371 -0.77221 0.74995 -2.45336 0.55671 -2.64599 -0.04974 -2.60245 2.48118 -0.07153 0.04334 2.50935 -2.41583 0.05017 -0.62207 -2.72990 1.49125 0.63806 -1.46976 2.75138 3.10866 1.00083 -1.06121 0.55778 -1.53875 2.66416 -0.64262 -2.73916 1.46375 3.13351 1.03698 -1.04330 -0.00841 -2.50519 2.44181 -0.05498 3.01392 -0.15393 1.72711 -1.44074 -0.70741 2.40793 -0.96159 2.18841 0.30545 -2.82774 2.82897 -0.30422 -0.07181 3.09827 3.09570 -0.01741 0.90519 -2.22757 -1.14184 2.00859 3.04550 -0.08726 3.13650 -0.00034 -0.01403 3.13232 3.13918 0.00717 0.00654 -3.12546 3.08877 0.01146 -0.05759 -3.13490 0.00372 -3.13780 3.13569 -0.00583 -3.08245 0.05589 -0.00144 3.13690 -0.00624 3.13868 3.13527 -0.00299 3.09842 -0.05156 0.02093 -3.12906 -3.09106 0.05962 -0.00934 3.14134 -0.01523 3.13066 3.13474 -0.00255 -0.00820 -3.13275 3.12409 -0.00046 -0.00187 3.14009 3.13538 -0.00585 0.01373 -3.12823 3.13815 -0.00380 0.00000 0.00000 -0.00001 -0.00000 0.00002 -0.00001 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Displacement| 0.000018 0.000004 0.004883 0.001039 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.825871e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 814 A 782 A 782 1276 814 126 126 3874.5641435320 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 -0.0650473131 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.223156 0.000000 4.457509 4.508298 0.000000 5.319499 6.423546 2.253396 0.000000 4.315687 4.557131 5.225121 6.054800 0.000000 6.668576 4.975629 3.315203 5.161187 5.925327 0.000000 4.742370 5.449814 3.108465 3.632753 7.529347 5.775576 0.000000 3.252614 4.270730 2.928570 3.774993 6.377977 5.685178 1.503216 0.000000 4.052507 5.312458 2.371694 2.375435 6.437109 5.573457 1.536743 1.543508 0.000000 5.709026 5.596480 3.099080 4.088261 7.978013 4.973650 1.516038 2.624768 2.647116 0.000000 5.624878 6.690047 4.556310 4.597020 8.815743 7.243764 1.517734 2.576617 2.576651 2.532991 0.000000 2.865749 2.851300 2.789074 4.382977 5.616703 4.840732 2.614689 1.480469 2.660359 3.073136 3.870381 0.000000 4.511298 5.386361 1.356043 1.214759 5.775066 4.604422 2.659767 2.675097 1.474044 3.128620 3.863221 3.197107 0.000000 1.913416 1.911719 3.457846 5.022628 4.703480 5.198599 3.853881 2.496505 3.584901 4.394865 5.019675 1.331182 3.948874 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5.527449 7.535966 6.973538 6.221102 7.801751 8.779941 6.713726 4.976854 6.476791 3.798838 2.407564 4.677618 2.793960 1.394227 2.407172 0.000000 5.704446 6.226132 5.027920 5.196773 2.361325 5.786817 7.731568 6.917608 6.436131 8.097274 9.003643 6.482031 5.380753 5.977493 4.301026 2.783058 5.030336 2.423162 2.417095 1.394618 1.391300 0.000000 4.390833 3.775662 5.553648 6.810380 1.388057 5.753208 7.736880 6.530532 6.867759 8.053835 9.068672 5.505368 6.319802 4.463430 5.355450 4.336866 5.431267 2.978843 5.074144 2.413785 4.754407 3.560703 0.000000 5.272262 3.795027 5.579854 7.111164 2.443374 4.971826 7.970638 6.908412 7.250752 8.024596 9.395178 5.732691 6.576620 4.847656 5.184153 4.343439 4.900968 3.156944 5.146448 2.934213 5.006224 4.019177 1.393657 0.000000 4.171214 3.734196 6.392884 7.655359 2.358386 6.822509 8.142961 6.796656 7.361576 8.589640 9.367517 5.756740 7.066728 4.528658 6.439106 5.517438 6.528923 4.123406 6.310352 3.596962 5.966878 4.712369 1.392972 2.425575 0.000000 5.845901 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6.137675 8.376264 7.305074 3.865509 3.405175 3.401064 2.154636 2.155994 1.084110 8.680596 9.982031 8.808152 10.541580 9.670649 11.009030 10.974817 11.720216 6.954944 9.011775 5.544094 9.416835 9.304889 7.507919 4.300077 4.307830 2.484825 2.487253 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:.0584,-1.8923,-1.8969;-1.0546,-2.0759,1.1224;2.0407,1.1697,.6651;3.1935,2.2911,-.9134;-2.7663,1.3288,-1.3767;.5331,1.9966,3.4995;4.2119,-1.0086,.2144;2.8942,-1.4328,-.3716;3.4882,-.0607,-.7547;4.3292,-.6549,1.6839;5.46,-1.6677,-.3438;1.6729,-1.5867,.451;2.9189,1.2421,-.3657;.4528,-1.8232,-.0258;1.4025,2.4067,1.0623;.2645,2.7871,.1325;.9246,2.1618,2.4289;-.7328,1.8523,-.1501;.2328,4.0591,-.4365;-1.775,2.2137,-.9991;-.8137,4.4011,-1.2919;-1.8213,3.4838,-1.5732;-3.3527,.4687,-.4585;-3.5223,.7975,.8852;-3.8396,-.7316,-.9708;-4.169,-.108,1.7253;-4.4955,-1.6199,-.1236;-4.6563,-1.3171,1.229;2.9545,-2.1315,-1.2001;3.9189,-.0028,-1.7466;3.4499,-.1523,2.0833;5.1896,.0033,1.8378;4.4962,-1.5659,2.2672;5.3485,-1.9204,-1.4011;5.673,-2.5903,.2058;6.324,-1.0041,-.2396;1.7717,-1.5267,1.529;2.1438,3.2086,1.1017;-.6975,.8631,.2885;1.021,4.7707,-.2209;-.8445,5.3868,-1.7416;-2.6435,3.7332,-2.2334;-3.1512,1.7376,1.2732;-3.6911,-.9567,-2.0201;-4.2936,.1402,2.7737;-4.8673,-2.5581,-.5202;-5.1566,-2.0158,1.8899; 0.1697617 0.1218374 0.0959176 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= 1.41D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.37D-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= 802 802 802 802 802 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81196922175 -6278.81196922 1 6.267817157224e+03 -2.268610507237e+04 6.264978206396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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= 9.8629, EpsInf= 2.0435) 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. 14525 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 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= 3.19D+02 5.95D+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= 7.19D+01 9.75D-01. 141 vectors produced by pass 2 Test12= 8.24D-14 1.00D-09 XBig12= 1.73D+00 8.60D-02. 141 vectors produced by pass 3 Test12= 8.24D-14 1.00D-09 XBig12= 1.22D-02 8.58D-03. 141 vectors produced by pass 4 Test12= 8.24D-14 1.00D-09 XBig12= 3.54D-05 4.29D-04. 134 vectors produced by pass 5 Test12= 8.24D-14 1.00D-09 XBig12= 6.10D-08 1.31D-05. 59 vectors produced by pass 6 Test12= 8.24D-14 1.00D-09 XBig12= 1.04D-10 8.83D-07. 3 vectors produced by pass 7 Test12= 8.24D-14 1.00D-09 XBig12= 1.82D-13 4.06D-08. 2 vectors produced by pass 8 Test12= 8.24D-14 1.00D-09 XBig12= 3.87D-16 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 903 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 415.35 Bohr**3. 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0.18499 0.18881 0.19012 0.19282 0.19510 0.19700 0.20032 0.20053 0.20317 0.20663 0.20723 0.20992 0.21376 0.21515 0.21781 0.21893 0.22021 0.22315 0.22524 0.22614 0.22744 0.22878 0.23196 0.23403 0.23570 0.23599 0.23814 0.24068 0.24236 0.24613 0.25040 0.25108 0.25266 0.25448 0.25730 0.25984 0.26042 0.26339 0.26417 0.26668 0.26952 0.27018 0.27199 0.27868 0.27995 0.28430 0.28630 0.28790 0.28914 0.29203 0.29429 0.29937 0.30065 0.30493 0.30674 0.30725 0.31324 0.31524 0.31842 0.31869 0.32285 0.32474 0.32932 0.33408 0.33578 0.34247 0.34676 0.34735 0.34819 0.35527 0.35755 0.36102 0.36649 0.36807 0.37407 0.37630 0.38068 0.38844 0.39486 0.39684 0.40177 0.40828 0.41346 0.41501 0.42070 0.42714 0.43013 0.43914 0.44046 0.44645 0.45157 0.45562 0.45940 0.46748 0.47606 0.48307 0.48791 0.49306 0.50045 0.50429 0.51548 0.52165 0.52514 0.52667 0.53941 0.54439 0.54900 0.55466 0.56009 0.56212 0.56306 0.56566 0.57136 0.57401 0.57960 0.58246 0.58869 0.59441 0.59568 0.60211 0.60332 0.61253 0.61692 0.61995 0.62756 0.62892 0.63467 0.63571 0.63940 0.64376 0.64821 0.65119 0.65548 0.66317 0.66725 0.67079 0.67272 0.67661 0.67907 0.68321 0.68670 0.68781 0.69527 0.69983 0.70324 0.70419 0.70786 0.71003 0.71345 0.71496 0.72057 0.72445 0.72638 0.73192 0.73799 0.73921 0.74333 0.74386 0.74764 0.75491 0.75916 0.76175 0.76562 0.76878 0.77754 0.77890 0.78468 0.78958 0.79419 0.79687 0.79978 0.80470 0.80991 0.81392 0.82431 0.82533 0.82876 0.83238 0.83455 0.83777 0.84501 0.84816 0.85654 0.85909 0.86484 0.87026 0.87908 0.88128 0.89173 0.89560 0.89774 0.90666 0.91778 0.92113 0.92994 0.93333 0.94056 0.94934 0.95170 0.95595 0.96629 0.96992 0.97210 0.97544 0.98581 0.99477 0.99660 1.00631 1.01631 1.02027 1.02605 1.03457 1.04042 1.04637 1.04994 1.05610 1.06593 1.07143 1.07784 1.08872 1.09140 1.09304 1.10337 1.10744 1.11155 1.12803 1.13504 1.13817 1.14340 1.14710 1.15141 1.16112 1.17233 1.19128 1.20086 1.20580 1.22064 1.23045 1.23800 1.25650 1.27791 1.29434 1.30157 1.31311 1.31523 1.33259 1.33711 1.34821 1.36136 1.36721 1.36901 1.38948 1.39908 1.40306 1.41207 1.42265 1.43145 1.44848 1.46177 1.47030 1.47982 1.48518 1.48822 1.49433 1.50717 1.51487 1.51592 1.52733 1.52763 1.53516 1.55039 1.55206 1.56133 1.56758 1.57375 1.57659 1.57739 1.58244 1.58479 1.59163 1.59990 1.60342 1.61308 1.62849 1.62902 1.63776 1.65106 1.65854 1.66265 1.66629 1.66974 1.67170 1.68212 1.69209 1.69501 1.70140 1.70709 1.71621 1.72489 1.72905 1.73804 1.74468 1.74702 1.75298 1.76151 1.76607 1.76912 1.78038 1.78869 1.79413 1.80529 1.81485 1.82400 1.83130 1.83349 1.84129 1.85255 1.86419 1.87248 1.87549 1.89597 1.90790 1.90935 1.91831 1.92615 1.93172 1.93481 1.94024 1.94835 1.95190 1.95623 1.95881 1.97426 1.97823 1.98108 1.98664 1.99651 2.00236 2.01235 2.01344 2.01896 2.02613 2.03117 2.04703 2.05606 2.05739 2.06729 2.08057 2.08508 2.08906 2.09005 2.09313 2.10010 2.10027 2.10939 2.12079 2.13186 2.14769 2.15186 2.16991 2.18132 2.19177 2.19604 2.21322 2.21973 2.22456 2.23580 2.25392 2.26290 2.27056 2.28545 2.29416 2.32068 2.32819 2.34202 2.34771 2.35848 2.40353 2.41197 2.41612 2.43333 2.43430 2.44296 2.45148 2.45633 2.46684 2.47603 2.49103 2.50675 2.51389 2.51933 2.52712 2.53938 2.55602 2.56462 2.58764 2.61576 2.63019 2.63312 2.63856 2.65405 2.66219 2.66583 2.67711 2.70651 2.70857 2.72036 2.72232 2.73338 2.73619 2.73931 2.74895 2.75798 2.75972 2.76551 2.76948 2.77506 2.77813 2.78285 2.78793 2.79365 2.79963 2.80180 2.80635 2.81949 2.82698 2.83568 2.83792 2.85042 2.85347 2.85926 2.86683 2.87352 2.88970 2.89659 2.90197 2.90971 2.92573 2.93156 2.93754 2.94315 2.95298 2.95710 2.96614 2.97167 2.98217 2.99621 3.00327 3.01441 3.04699 3.07053 3.07581 3.08772 3.09161 3.10368 3.10774 3.11616 3.12734 3.13487 3.16180 3.16239 3.17360 3.19310 3.20874 3.22243 3.22844 3.23916 3.26201 3.28074 3.29400 3.32822 3.35406 3.36356 3.37843 3.38701 3.39675 3.42207 3.45003 3.45952 3.51925 3.54335 3.55350 3.57872 3.60138 3.62389 3.64059 3.65252 3.68410 3.70240 3.70716 3.73105 3.78951 3.80641 3.82420 3.84064 3.85132 3.91614 3.98177 3.99186 3.99905 4.01670 4.02721 4.03768 4.08800 4.09966 4.11405 4.14456 4.15664 4.16776 4.17901 4.18141 4.19268 4.21169 4.21490 4.23240 4.24501 4.26142 4.27220 4.28670 4.31019 4.34714 4.41763 4.54978 4.56180 4.57472 4.59500 4.64527 4.84539 4.85655 5.11494 5.15989 5.16828 5.24592 5.43787 5.45144 5.65311 5.89007 5.90724 6.82835 6.84760 7.60951 7.63419 7.66147 7.71186 7.75301 7.78207 23.57279 23.61217 23.64059 23.77711 23.80711 23.87581 23.89144 23.94685 23.95176 23.95921 23.96973 23.97539 23.99510 24.00251 24.07195 24.07732 24.09073 24.10476 24.18331 24.19873 24.21619 24.35378 35.87854 48.07480 48.08840 49.93202 49.98139 50.02208 289.80469 289.83076 289.85487 289.90679 289.96839 290.004181020 .901611020 .91924 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 0.012263 0.087229 0.152777 -0.281268 0.003149 -0.295326 -0.206047 0.006710 -0.038600 -0.585899 -0.257118 -0.350637 -0.406706 0.059478 0.528822 0.916144 -0.564630 1.038443 -0.414315 -1.227082 -0.226052 -0.475451 -0.178055 0.077123 -0.165983 -0.159901 -0.125939 -0.225073 0.204638 0.201887 0.149075 0.167570 0.170789 0.158532 0.170318 0.166485 0.203519 0.235124 0.170361 0.158860 0.168610 0.166904 0.174818 0.158399 0.160693 0.158753 0.156611 -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 0.012263 0.087229 0.152777 -0.281268 0.003149 -0.295326 -0.206047 0.211348 0.163287 -0.098465 0.238217 -0.147118 -0.406706 0.059478 0.763946 0.916144 -0.564630 1.208803 -0.255455 -1.227082 -0.057442 -0.308547 -0.178055 0.251941 -0.007584 0.000792 0.032813 -0.068462 -0.00000 1.27627071e+00 -4.39981157e-01 -4.48785242e-01 4.37361154e+02 4.75252345e+01 4.12499664e+02 1.08838380e+00 -2.54472785e+01 3.96176810e+02 -13.5641 -6.6333 -0.0094 -0.0057 0.0051 8.3548 13.2007 15.0076 28.0737 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 11.9178 14.5282 27.8187 38.1880 42.6051 46.0624 57.2374 62.4006 68.7188 78.3892 89.2560 99.1269 120.9791 145.1417 159.5573 181.1217 192.1908 209.5280 211.8604 231.2340 241.5725 257.1003 264.4867 280.9369 314.5547 316.3350 323.1815 378.5146 396.2510 408.9492 420.3614 424.2844 427.8507 448.8193 463.0166 473.9760 499.4579 538.6676 553.2664 571.9530 583.7331 594.6462 627.7101 642.4338 664.3058 666.5637 701.3526 708.3475 721.0788 747.7375 753.6535 773.4905 794.4215 810.4389 839.6948 843.6267 852.9592 872.9216 886.9862 908.4149 917.4836 925.4176 952.7333 970.6589 974.3309 981.7163 986.1556 997.3633 1000.5605 1002.2357 1014.2933 1015.9744 1017.8314 1027.3296 1043.1220 1058.2772 1079.6206 1101.9606 1111.0192 1140.4737 1161.7554 1162.4485 1177.4811 1187.3663 1188.8827 1218.1493 1220.7444 1252.4779 1278.0700 1283.0162 1315.0819 1325.9799 1329.6804 1342.8592 1348.5617 1349.9157 1355.5060 1374.2702 1412.2703 1419.7680 1433.4400 1470.8322 1474.7500 1481.0706 1483.5476 1499.0056 1505.4576 1511.4889 1517.3189 1623.1987 1625.9799 1638.0875 1640.0605 1650.7576 1714.2333 2358.5510 3019.1264 3029.6088 3079.1012 3079.4641 3082.5458 3097.0276 3135.7298 3139.0805 3166.3508 3174.4315 3174.8824 3176.5520 3178.1085 3186.4670 3190.8514 3195.3660 3199.5305 3199.9638 3204.4840 16.3993 8.9206 6.3483 10.8970 6.9074 8.6940 6.6388 8.7963 4.1028 7.3276 7.0275 6.1461 3.8303 5.0957 5.2356 2.9882 4.0670 3.0928 1.7960 4.1280 4.1272 2.4525 2.9477 3.0210 5.4972 4.9804 7.1099 5.1708 3.0680 5.3556 3.1185 4.8480 5.4694 3.8490 3.3678 3.6877 3.1586 4.3891 7.4576 4.5118 7.7574 5.7588 6.3344 6.0829 5.0225 4.7327 2.1406 2.2005 4.7733 3.8729 3.6324 1.9528 5.6280 1.6813 1.3358 4.0717 4.9189 2.3295 2.1928 1.5245 1.4389 1.5101 2.7525 3.7630 2.1082 1.4052 1.3565 1.3347 2.6196 1.3793 5.7387 4.9530 1.6699 3.2067 2.0820 2.2710 1.3223 1.4984 1.6275 1.7428 2.6952 1.8844 1.1083 1.1477 1.1862 2.9744 2.4477 2.8179 2.2780 2.4648 1.2045 2.5116 1.9283 1.4660 1.5850 2.0589 2.2954 1.5127 1.3453 1.5181 1.5859 2.6659 1.0428 1.0512 2.3606 1.1332 1.0803 2.2734 2.3682 5.7453 6.1025 6.0750 6.2278 7.9675 11.4895 12.6768 1.0358 1.0403 1.1025 1.0843 1.1017 1.1025 1.0967 1.0874 1.0864 1.0886 1.0899 1.0889 1.0880 1.0935 1.0925 1.0959 1.0973 1.0952 1.0908 0.0014 0.0011 0.0029 0.0094 0.0074 0.0109 0.0128 0.0202 0.0114 0.0265 0.0330 0.0356 0.0330 0.0632 0.0785 0.0578 0.0885 0.0800 0.0475 0.1300 0.1419 0.0955 0.1215 0.1405 0.3205 0.2936 0.4375 0.4365 0.2838 0.5277 0.3247 0.5142 0.5899 0.4568 0.4254 0.4881 0.4642 0.7504 1.3450 0.8696 1.5574 1.1998 1.4705 1.4792 1.3059 1.2389 0.6204 0.6505 1.4623 1.2758 1.2156 0.6884 2.0927 0.6506 0.5549 1.7074 2.1085 1.0458 1.0165 0.7412 0.7136 0.7620 1.4721 2.0889 1.1792 0.7979 0.7772 0.7822 1.5451 0.8163 3.4785 3.0122 1.0193 1.9940 1.3347 1.4985 0.9081 1.0721 1.1836 1.3355 2.1432 1.5003 0.9054 0.9533 0.9879 2.6005 2.1491 2.6044 2.1924 2.3905 1.2273 2.6018 2.0087 1.5575 1.6983 2.2105 2.4849 1.6832 1.5809 1.8029 1.9199 3.3979 1.3363 1.3586 3.0611 1.5002 1.4425 3.0601 3.2123 8.9188 9.5058 9.6044 9.8697 12.7921 19.8926 41.5481 5.5625 5.6259 6.1585 6.0584 6.1681 6.2306 6.3536 6.3129 6.4173 6.4635 6.4727 6.4738 6.4748 6.5415 6.5534 6.5926 6.6180 6.6074 6.5994 0.6551 0.1366 0.7156 0.2293 1.3435 2.6649 0.6951 3.2916 0.7358 4.5447 3.7351 2.7867 0.6473 1.8858 1.8850 2.4004 2.1106 0.5650 1.5826 1.7301 3.4010 5.9035 3.7552 5.8759 0.9504 5.7165 7.9112 4.4892 4.1598 10.6205 2.5680 14.0988 19.5473 3.1504 7.4422 13.5126 26.7492 9.8045 7.8613 15.5813 0.9875 3.0738 2.5162 5.3630 4.5682 7.6191 68.2922 26.1391 38.0101 24.1490 79.9597 127.8762 13.3280 47.9552 7.3257 57.1094 22.4542 51.9851 14.1247 41.3143 6.3291 6.7822 68.6921 42.0485 6.8241 3.1282 0.1859 2.0628 19.0696 1.7681 0.1289 15.5546 30.2603 125.6522 19.8072 175.2674 90.7598 16.5185 3.9977 50.0693 28.7847 22.1969 5.7218 35.0736 41.6310 203.5425 166.1470 511.2269 278.2944 113.2932 3.3609 16.8304 15.4499 19.4894 4.0827 2.7007 54.3097 33.5961 13.8470 24.5814 14.6409 51.0494 1.2890 10.3590 18.5160 12.5377 4.0661 249.7690 21.5543 180.6460 34.3828 20.9799 1.2163 25.1374 788.1271 19.8603 40.8007 55.5431 5.0334 8.9701 66.3805 40.4014 17.0099 2.3474 0.5918 13.8487 12.6354 2.1846 4.3596 27.2453 7.5247 7.7796 5.3267 0.8107 5.3205 0.02 0.37 0.03 0.00 -0.01 0.00 -0.02 -0.10 -0.04 -0.03 -0.14 -0.07 -0.07 -0.07 0.01 -0.02 -0.03 -0.06 0.03 -0.08 0.06 0.05 -0.13 0.07 0.01 -0.13 0.02 0.00 -0.02 0.05 0.05 -0.06 0.10 0.04 -0.14 0.07 -0.02 -0.13 -0.04 0.02 0.04 0.04 -0.02 -0.09 -0.07 -0.01 -0.10 -0.08 -0.02 -0.06 -0.07 -0.04 -0.08 -0.03 0.03 -0.13 -0.15 -0.04 -0.09 -0.04 0.03 -0.14 -0.16 0.00 -0.12 -0.10 -0.04 -0.07 0.03 -0.02 -0.05 0.03 -0.04 -0.08 0.05 0.00 -0.04 0.05 -0.02 -0.07 0.08 0.00 -0.05 0.08 0.06 -0.16 0.10 0.02 -0.16 0.02 -0.03 -0.06 0.03 -0.04 0.04 0.03 0.06 0.01 0.08 0.07 -0.09 0.10 0.07 -0.04 0.13 0.04 -0.03 0.09 0.06 -0.31 0.07 -0.01 -0.09 -0.08 -0.07 -0.06 0.02 0.05 -0.14 -0.18 0.06 -0.16 -0.21 0.01 -0.13 -0.11 -0.03 -0.04 0.00 -0.06 -0.10 0.06 0.02 -0.03 0.05 -0.02 -0.08 0.10 0.02 -0.05 0.10 -0.12 0.06 0.09 0.02 0.03 0.14 0.02 -0.00 0.01 -0.04 0.00 -0.03 0.11 -0.04 -0.09 0.03 -0.02 0.03 -0.01 -0.01 -0.10 -0.04 0.00 -0.04 -0.05 0.00 -0.06 0.06 -0.02 -0.11 -0.04 -0.01 -0.17 -0.00 0.00 0.02 -0.02 0.00 -0.02 -0.03 0.02 0.07 0.03 -0.00 0.03 0.02 0.00 0.04 0.03 -0.02 0.03 0.05 -0.01 -0.02 -0.00 0.03 0.09 0.06 -0.01 -0.03 0.00 0.03 0.08 0.04 0.01 0.02 0.08 -0.06 -0.13 -0.00 -0.07 -0.14 0.14 -0.07 -0.17 -0.04 -0.08 -0.18 0.11 -0.08 -0.21 0.01 -0.09 -0.22 -0.08 0.01 -0.05 -0.09 0.01 -0.08 0.08 -0.03 -0.06 0.07 -0.03 -0.14 0.09 -0.03 -0.12 -0.09 -0.01 -0.16 -0.02 -0.02 -0.18 -0.03 -0.02 -0.21 0.05 -0.01 0.01 0.03 -0.01 0.03 0.08 -0.03 -0.05 -0.03 0.04 0.13 -0.02 0.05 0.12 0.04 0.01 0.01 -0.04 -0.06 -0.11 0.21 -0.06 -0.16 -0.11 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Gaussian 16 11-May-2023 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=n-Octanol) 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 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oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Deltamethrin CONF56 octanol 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 3874.5641435320 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 -0.0650473131 PCM SMD-Coulomb. 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8.447658 6.137675 8.376264 7.305074 3.865509 3.405175 3.401064 2.154636 2.155994 1.084110 8.680596 9.982031 8.808152 10.541580 9.670649 11.009030 10.974817 11.720216 6.954944 9.011775 5.544094 9.416835 9.304889 7.507919 4.300077 4.307830 2.484825 2.487253 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:.0584,-1.8923,-1.8969;-1.0546,-2.0759,1.1224;2.0407,1.1697,.6651;3.1935,2.2911,-.9134;-2.7663,1.3288,-1.3767;.5331,1.9966,3.4995;4.2119,-1.0086,.2144;2.8942,-1.4328,-.3716;3.4882,-.0607,-.7547;4.3292,-.6549,1.6839;5.46,-1.6677,-.3438;1.6729,-1.5867,.451;2.9189,1.2421,-.3657;.4528,-1.8232,-.0258;1.4025,2.4067,1.0623;.2645,2.7871,.1325;.9246,2.1618,2.4289;-.7328,1.8523,-.1501;.2328,4.0591,-.4365;-1.775,2.2137,-.9991;-.8137,4.4011,-1.2919;-1.8213,3.4838,-1.5732;-3.3527,.4687,-.4585;-3.5223,.7975,.8852;-3.8396,-.7316,-.9708;-4.169,-.108,1.7253;-4.4955,-1.6199,-.1236;-4.6563,-1.3171,1.229;2.9545,-2.1315,-1.2001;3.9189,-.0028,-1.7466;3.4499,-.1523,2.0833;5.1896,.0033,1.8378;4.4962,-1.5659,2.2672;5.3485,-1.9204,-1.4011;5.673,-2.5903,.2058;6.324,-1.0041,-.2396;1.7717,-1.5267,1.529;2.1438,3.2086,1.1017;-.6975,.8631,.2885;1.021,4.7707,-.2209;-.8445,5.3868,-1.7416;-2.6435,3.7332,-2.2334;-3.1512,1.7376,1.2732;-3.6911,-.9567,-2.0201;-4.2936,.1402,2.7737;-4.8673,-2.5581,-.5202;-5.1566,-2.0158,1.8899; 0.1697617 0.1218374 0.0959176 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= 1.41D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.37D-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= 802 802 802 802 802 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81196922205 -6278.81196922 1 6.267817158715e+03 -2.268610507692e+04 6.264978209457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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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1.57739 1.58244 1.58479 1.59163 1.59990 1.60342 1.61308 1.62849 1.62902 1.63776 1.65106 1.65854 1.66265 1.66629 1.66974 1.67170 1.68212 1.69209 1.69501 1.70140 1.70709 1.71621 1.72489 1.72905 1.73804 1.74468 1.74702 1.75298 1.76151 1.76607 1.76912 1.78038 1.78869 1.79413 1.80529 1.81485 1.82400 1.83130 1.83349 1.84129 1.85255 1.86419 1.87248 1.87549 1.89597 1.90790 1.90935 1.91831 1.92615 1.93172 1.93481 1.94024 1.94835 1.95190 1.95623 1.95881 1.97426 1.97823 1.98108 1.98664 1.99651 2.00236 2.01235 2.01344 2.01896 2.02613 2.03117 2.04703 2.05606 2.05739 2.06729 2.08057 2.08508 2.08906 2.09005 2.09313 2.10010 2.10027 2.10939 2.12079 2.13186 2.14769 2.15186 2.16991 2.18132 2.19177 2.19604 2.21322 2.21973 2.22456 2.23580 2.25392 2.26290 2.27056 2.28545 2.29416 2.32068 2.32819 2.34202 2.34771 2.35848 2.40353 2.41197 2.41612 2.43333 2.43430 2.44296 2.45148 2.45633 2.46684 2.47603 2.49103 2.50675 2.51389 2.51933 2.52712 2.53938 2.55602 2.56462 2.58764 2.61576 2.63019 2.63312 2.63856 2.65405 2.66219 2.66583 2.67711 2.70651 2.70857 2.72036 2.72232 2.73338 2.73619 2.73931 2.74895 2.75798 2.75972 2.76551 2.76948 2.77506 2.77813 2.78285 2.78793 2.79365 2.79963 2.80180 2.80635 2.81949 2.82698 2.83568 2.83792 2.85042 2.85347 2.85926 2.86683 2.87352 2.88970 2.89659 2.90197 2.90971 2.92573 2.93156 2.93754 2.94315 2.95298 2.95710 2.96614 2.97167 2.98217 2.99621 3.00327 3.01441 3.04699 3.07053 3.07581 3.08772 3.09161 3.10368 3.10774 3.11616 3.12734 3.13487 3.16180 3.16239 3.17360 3.19310 3.20874 3.22243 3.22844 3.23916 3.26201 3.28074 3.29400 3.32822 3.35406 3.36356 3.37843 3.38701 3.39675 3.42207 3.45003 3.45952 3.51925 3.54335 3.55350 3.57872 3.60138 3.62389 3.64059 3.65252 3.68410 3.70240 3.70716 3.73105 3.78951 3.80641 3.82420 3.84064 3.85132 3.91614 3.98177 3.99186 3.99905 4.01670 4.02721 4.03768 4.08800 4.09966 4.11405 4.14456 4.15664 4.16776 4.17901 4.18141 4.19268 4.21169 4.21490 4.23240 4.24501 4.26142 4.27220 4.28670 4.31019 4.34714 4.41763 4.54978 4.56180 4.57472 4.59500 4.64527 4.84539 4.85655 5.11494 5.15989 5.16828 5.24592 5.43787 5.45144 5.65311 5.89007 5.90724 6.82835 6.84760 7.60951 7.63419 7.66147 7.71186 7.75301 7.78207 23.57279 23.61217 23.64059 23.77711 23.80711 23.87581 23.89144 23.94685 23.95176 23.95921 23.96973 23.97539 23.99510 24.00251 24.07195 24.07732 24.09073 24.10476 24.18331 24.19873 24.21619 24.35378 35.87854 48.07480 48.08840 49.93202 49.98139 50.02208 289.80469 289.83076 289.85487 289.90679 289.96839 290.004181020 .901611020 .91924 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 0.012263 0.087228 0.152777 -0.281268 0.003149 -0.295326 -0.206047 0.006710 -0.038600 -0.585899 -0.257118 -0.350636 -0.406706 0.059478 0.528822 0.916144 -0.564630 1.038443 -0.414315 -1.227082 -0.226052 -0.475451 -0.178055 0.077123 -0.165983 -0.159901 -0.125939 -0.225073 0.204638 0.201887 0.149075 0.167570 0.170789 0.158532 0.170318 0.166485 0.203519 0.235124 0.170361 0.158860 0.168610 0.166904 0.174818 0.158399 0.160693 0.158753 0.156611 -0.00000 3.2440 -1.1183 -1.1407 3.6160 -173.7565 -177.7511 -202.1384 -7.2006 2.5995 -2.9202 10.7922 6.7976 -17.5898 -7.2006 2.5995 -2.9202 74.5693 -41.3178 -108.9010 -24.1489 -117.6014 27.3694 -23.4993 -81.6910 -28.7739 26.3354 -8680.2314 -4526.9914 -2490.8944 41.3043 -42.8909 73.9235 -84.5495 -91.3223 -111.9912 -2207.8858 -1727.5786 -1213.7738 60.7086 95.7533 -5.3313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 VALENTIN 2023-05-11T00:00:00.000 0 Wavefunction Deltamethrin CONF56 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8119692 RMSD=6.446e-09 Dipole=-1.3797417,-0.1747295,-0.2994075 Quadrupole=6.3592574,-11.2040047,4.8447474,-6.0048401,6.0253389,0.7048065 PG=C01 [X(C22H19Br2N1O3)] 0 -0.8327368102 -2.310482851 -1.2688737467 0 1.0054899812 0.1723046485 -2.1883434287 0 -1.8345042521 1.3166097362 1.120696685 0 -3.2635547507 0.4053670543 2.6057035181 0 2.2772952145 -1.8570876458 1.6887071109 0 0.4160850279 3.7487936259 1.2202067367 0 -4.2145121885 0.9879378377 -0.851634879 0 -3.1313863326 -0.0126464275 -1.143745159 0 -3.6931942349 0.1003800082 0.2894384183 0 -3.9189921737 2.4748782088 -0.8586009341 0 -5.612809808 0.6535331179 -1.3378994985 0 -1.7550839741 0.3920889243 -1.509490937 0 -2.9408585421 0.6058713361 1.4518820556 0 -0.7226999806 -0.4374410206 -1.6440636237 0 -1.0189782855 1.7961596747 2.2162081274 0 -0.1338229522 0.7047920714 2.7903547216 0 -0.2246661106 2.8902771622 1.6433800317 0 0.6787530761 -0.0410716551 1.9349889305 0 -0.1493598013 0.4521327641 4.1609744276 0 1.4910618081 -1.0352925398 2.4728129614 0 0.6638972191 -0.5536214263 4.6814929239 0 1.4880856212 -1.2970899681 3.8426347603 0 3.0110202813 -1.3512907533 0.6245078832 0 3.5481737332 -0.0653225932 0.6188834579 0 3.2516395403 -2.2343116351 -0.4256103698 0 4.3160394102 0.3407628295 -0.4716556924 0 4.0316216667 -1.8202557307 -1.501230445 0 4.5606228983 -0.5293781065 -1.5340833801 0 -3.4594254647 -0.9299403323 -1.6224242842 0 -4.3598351392 -0.6981843302 0.5901741799 0 -2.929217093 2.724907033 -0.4803671907 0 -4.6551013224 3.0006130056 -0.243082491 0 -4.0012085179 2.8593092317 -1.88012232 0 -5.7992440279 -0.42317172 -1.3315132415 0 -5.7489915527 1.0163092822 -2.3619432092 0 -6.3648151068 1.1349881222 -0.7050904588 0 -1.5664052643 1.441053541 -1.7081157128 0 -1.6585664425 2.2151212663 2.9968128703 0 0.6796183507 0.1546884762 0.8701472096 0 -0.7957597268 1.0281958512 4.8125438164 0 0.6555994793 -0.7593402972 5.7456453846 0 2.1285769098 -2.0805597212 4.2299711577 0 3.366052254 0.6111432935 1.4443309598 0 2.8192959916 -3.2270625127 -0.3902115034 0 4.7270307863 1.3443271474 -0.48399634 0 4.2123661209 -2.5045135038 -2.322824891 0 5.157692149 -0.2045854319 -2.3786615294 Gaussian 16 11-May-2023 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=n-Octanol) 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:-.8327,-2.3105,-1.2689;1.0055,.1723,-2.1883;-1.8345,1.3166,1.1207;-3.2636,.4054,2.6057;2.2773,-1.8571,1.6887;.4161,3.7488,1.2202;-4.2145,.9879,-.8516;-3.1314,-.0126,-1.1437;-3.6932,.1004,.2894;-3.919,2.4749,-.8586;-5.6128,.6535,-1.3379;-1.7551,.3921,-1.5095;-2.9409,.6059,1.4519;-.7227,-.4374,-1.6441;-1.019,1.7962,2.2162;-.1338,.7048,2.7904;-.2247,2.8903,1.6434;.6788,-.0411,1.935;-.1494,.4521,4.161;1.4911,-1.0353,2.4728;.6639,-.5536,4.6815;1.4881,-1.2971,3.8426;3.011,-1.3513,.6245;3.5482,-.0653,.6189;3.2516,-2.2343,-.4256;4.316,.3408,-.4717;4.0316,-1.8203,-1.5012;4.5606,-.5294,-1.5341;-3.4594,-.9299,-1.6224;-4.3598,-.6982,.5902;-2.9292,2.7249,-.4804;-4.6551,3.0006,-.2431;-4.0012,2.8593,-1.8801;-5.7992,-.4232,-1.3315;-5.749,1.0163,-2.3619;-6.3648,1.135,-.7051;-1.5664,1.4411,-1.7081;-1.6586,2.2151,2.9968;.6796,.1547,.8701;-.7958,1.0282,4.8125;.6556,-.7593,5.7456;2.1286,-2.0806,4.23;3.3661,.6111,1.4443;2.8193,-3.2271,-.3902;4.727,1.3443,-.484;4.2124,-2.5045,-2.3228;5.1577,-.2046,-2.3787; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/octanol/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF56 octanol 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 3874.5641435320 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 -0.0650473131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.223156 0.000000 4.457509 4.508298 0.000000 5.319499 6.423546 2.253396 0.000000 4.315687 4.557131 5.225121 6.054800 0.000000 6.668576 4.975629 3.315203 5.161187 5.925327 0.000000 4.742370 5.449814 3.108465 3.632753 7.529347 5.775576 0.000000 3.252614 4.270730 2.928570 3.774993 6.377977 5.685178 1.503216 0.000000 4.052507 5.312458 2.371694 2.375435 6.437109 5.573457 1.536743 1.543508 0.000000 5.709026 5.596480 3.099080 4.088261 7.978013 4.973650 1.516038 2.624768 2.647116 0.000000 5.624878 6.690047 4.556310 4.597020 8.815743 7.243764 1.517734 2.576617 2.576651 2.532991 0.000000 2.865749 2.851300 2.789074 4.382977 5.616703 4.840732 2.614689 1.480469 2.660359 3.073136 3.870381 0.000000 4.511298 5.386361 1.356043 1.214759 5.775066 4.604422 2.659767 2.675097 1.474044 3.128620 3.863221 3.197107 0.000000 1.913416 1.911719 3.457846 5.022628 4.703480 5.198599 3.853881 2.496505 3.584901 4.394865 5.019675 1.331182 3.948874 0.000000 5.389341 5.112284 1.447479 2.669107 4.948726 2.619963 4.502924 4.361575 3.706689 4.280793 5.919507 4.048963 2.386337 4.469726 0.000000 5.104674 5.135077 2.460568 3.149440 3.686509 3.468964 5.476886 4.997724 4.391927 5.547575 6.860350 4.605968 3.111389 4.616875 1.517968 0.000000 5.991567 4.856209 2.311105 4.041743 5.366501 1.151820 5.075713 4.964278 4.652674 4.481128 6.551576 4.303919 3.554277 4.704150 1.468386 2.469848 0.000000 4.207085 4.141758 2.970325 4.023799 2.431852 3.865616 5.724350 4.898630 4.673518 5.939142 7.125871 4.239768 3.708573 3.864039 2.517299 1.395795 3.081235 0.000000 6.130440 6.459553 3.581944 3.481273 4.163323 4.453742 6.476018 6.103159 5.260350 6.595283 7.754190 5.893737 3.892979 5.900723 2.518881 1.393799 3.505496 2.425703 0.000000 4.585452 4.839468 4.291742 4.969863 1.381424 5.060838 6.906445 5.957543 5.738762 7.258671 8.236422 5.332319 4.835043 4.712413 3.792528 2.401870 4.363689 1.391968 2.784476 0.000000 6.382268 6.916524 4.734875 4.544606 3.641270 5.527449 7.535966 6.973538 6.221102 7.801751 8.779941 6.713726 4.976854 6.476791 3.798838 2.407564 4.677618 2.793960 1.394227 2.407172 0.000000 5.704446 6.226132 5.027920 5.196773 2.361325 5.786817 7.731568 6.917608 6.436131 8.097274 9.003643 6.482031 5.380753 5.977493 4.301026 2.783058 5.030336 2.423162 2.417095 1.394618 1.391300 0.000000 4.390833 3.775662 5.553648 6.810380 1.388057 5.753208 7.736880 6.530532 6.867759 8.053835 9.068672 5.505368 6.319802 4.463430 5.355450 4.336866 5.431267 2.978843 5.074144 2.413785 4.754407 3.560703 0.000000 5.272262 3.795027 5.579854 7.111164 2.443374 4.971826 7.970638 6.908412 7.250752 8.024596 9.395178 5.732691 6.576620 4.847656 5.184153 4.343439 4.900968 3.156944 5.146448 2.934213 5.006224 4.019177 1.393657 0.000000 4.171214 3.734196 6.392884 7.655359 2.358386 6.822509 8.142961 6.796656 7.361576 8.589640 9.367517 5.756740 7.066728 4.528658 6.439106 5.517438 6.528923 4.123406 6.310352 3.596962 5.966878 4.712369 1.392972 2.425575 0.000000 5.845901 3.732979 6.427834 8.180743 3.695158 5.448552 8.563500 7.486037 8.048905 8.515863 9.971472 6.159405 7.512180 5.231542 6.148594 5.529422 5.620623 4.378080 6.435329 4.306265 6.379107 5.412300 2.401603 1.394202 2.786768 0.000000 4.894517 3.687803 7.150235 8.662557 3.640703 7.175837 8.735368 7.396211 8.158929 9.059438 9.957980 6.195200 7.951254 4.953398 7.239224 6.491879 7.084750 5.120042 7.396277 4.781593 7.153461 5.941395 2.404229 2.794351 1.391680 2.410585 0.000000 5.686035 3.682307 7.166113 8.901086 4.166867 6.562474 8.931460 7.719222 8.476280 9.021403 10.243852 6.382622 8.153343 5.285267 7.113702 6.500905 6.685006 5.228941 7.455266 5.072807 7.336106 6.240109 2.781425 2.423978 2.418460 1.394890 1.395452 0.000000 2.988376 4.633646 3.900265 4.438297 6.688285 6.707510 2.200575 1.085436 2.184360 3.519576 2.688012 2.159929 3.475484 2.780772 5.303065 5.762343 5.976889 5.528996 6.805466 6.425682 7.542067 7.381025 6.862427 7.407933 6.940615 7.962211 7.544742 8.030531 0.000000 4.300696 6.104476 3.273858 2.545980 6.826517 6.556063 2.223272 2.232829 1.082847 3.515909 2.667312 3.518809 2.111065 4.276512 4.475161 4.966721 5.575475 5.256205 5.639321 6.155564 6.480561 6.718286 7.399813 7.933344 7.831095 8.802141 8.720640 9.171452 2.400008 0.000000 5.511091 4.991481 2.396894 3.875033 7.266865 3.889903 2.192461 2.824029 2.839789 1.088683 3.496802 2.807085 2.867758 4.027822 3.432652 4.753179 3.442709 5.148012 5.868148 6.511470 7.092533 7.374101 7.288522 7.137950 7.924635 7.627448 8.375795 8.233978 3.865660 3.861383 0.000000 6.623478 6.620095 3.556899 4.097229 8.682580 5.330846 2.148329 3.494658 3.101644 1.094128 2.761270 4.101011 3.397988 5.408026 4.551946 5.908849 4.816604 6.515047 6.796483 7.838364 8.073151 8.538272 8.857833 8.799811 9.484424 9.359937 10.014133 9.952743 4.333760 3.802973 1.763801 0.000000 6.094226 5.690521 4.009918 5.166101 8.625575 5.469525 2.146000 3.089817 3.523288 1.094556 2.785088 3.357025 4.159877 4.655417 5.177249 6.435213 5.165104 6.698457 7.558180 8.017543 8.744490 8.953097 8.554161 8.472997 8.981335 8.803605 9.304206 9.214548 3.836450 4.345888 1.768204 1.768458 0.000000 5.313385 6.884269 4.975875 4.755825 8.741186 7.908659 2.175520 2.705781 2.708696 3.486787 1.092745 4.129353 4.120265 5.086176 6.353165 7.096414 7.134764 7.265018 7.928100 8.245978 8.828672 8.980017 9.072386 9.555434 9.274663 10.180467 9.931091 10.362391 2.411679 2.416695 4.344180 3.770417 3.782669 0.000000 6.035885 6.809222 5.248064 5.588216 9.438509 7.635865 2.153245 3.065063 3.477794 2.781431 1.094905 4.131298 4.753876 5.281321 6.628775 7.627145 7.076195 7.803690 8.615255 8.944401 9.654005 9.809378 9.553127 9.823062 9.763569 10.263255 10.219947 10.457660 3.094655 3.685681 3.796151 3.102197 2.585255 1.770993 0.000000 6.541637 7.579459 4.887760 4.594727 9.453510 7.517936 2.160301 3.458980 3.032665 2.793013 1.094421 4.737993 4.081173 5.931919 6.127732 7.157407 6.804247 7.613474 7.923179 8.747799 9.014959 9.394938 9.790593 10.072785 10.193453 10.712887 10.837583 11.082533 3.680587 3.009680 3.792318 2.572378 3.152875 1.772044 1.771577 0.000000 3.847756 2.907746 2.844212 4.749947 6.098375 4.222677 2.819813 2.209281 3.211053 2.706498 4.138918 1.084149 3.545735 2.060263 3.978202 4.778139 3.890120 4.528757 6.118186 5.741129 7.055500 6.902041 5.847319 5.817475 6.194085 6.110862 6.482040 6.438429 3.035207 4.202586 2.238951 3.757471 2.822995 4.640484 4.254636 4.911667 0.000000 6.273689 6.177066 2.087604 2.450340 5.812489 3.132516 4.780103 4.927105 3.992708 4.476741 6.071600 4.862051 2.573086 5.426755 1.092678 2.156052 2.084151 3.417739 2.596364 4.556306 3.987220 4.790873 6.336574 6.161584 7.457919 7.158171 8.300295 8.169432 5.871274 4.645009 3.737006 4.482537 5.448619 6.545243 6.847262 6.084370 4.769070 0.000000 3.597179 3.075852 2.780944 4.315508 2.696267 3.620716 5.254650 4.313643 4.411537 5.433145 6.687224 3.412743 3.694568 2.939110 2.718738 2.156733 2.983130 1.082687 3.406644 2.154770 3.876636 3.405431 2.786350 2.887931 3.741871 3.880543 4.556288 4.616326 4.951870 5.118776 4.631804 6.147992 6.065402 6.867087 7.246780 7.284669 3.653327 3.772956 0.000000 6.937707 7.279387 3.846025 3.368690 5.246607 4.666380 6.616072 6.481966 5.451096 6.633955 7.821272 6.425968 4.009221 6.621269 2.716717 2.152208 3.719824 3.405561 1.083616 3.868059 2.156367 3.400533 6.139477 6.136149 7.379950 7.384160 8.442810 8.449648 7.234516 5.788906 5.953602 6.659152 7.643275 8.055480 8.718252 7.840285 6.579008 2.334546 4.299098 0.000000 7.336530 7.996159 5.648038 5.155148 4.504852 6.392201 8.384216 7.896994 7.030030 8.660435 9.563774 7.731377 5.764956 7.524037 4.668160 3.391256 5.560859 3.877828 2.151002 3.389038 1.083886 2.145614 5.667845 5.927254 6.855608 7.298211 8.064755 8.264172 8.441030 7.192858 7.984618 8.843396 9.640167 9.584581 10.483545 9.720427 8.083167 4.664640 4.960495 2.484433 0.000000 6.249763 6.894308 6.075719 6.155742 2.555402 6.780315 8.687530 7.798737 7.360524 9.122427 9.919955 7.357869 6.374470 6.733046 5.384357 3.866411 6.077617 3.395356 3.407094 2.141638 2.163492 1.083551 3.782844 4.372229 4.791591 5.723032 6.044502 6.445567 8.173141 7.566940 8.417902 9.583570 9.965431 9.824835 10.728468 10.335971 7.830423 5.857987 4.287684 4.307609 2.492499 0.000000 5.790268 4.354441 5.258157 6.733708 2.708741 4.312469 7.929590 7.021678 7.171305 7.864406 9.400137 5.916002 6.306918 5.230259 4.607445 3.750957 4.257620 2.808506 4.445622 2.698910 4.374647 3.594437 2.156225 1.082653 3.406814 2.155594 3.876985 3.405692 7.639835 7.882465 6.913962 8.537906 8.389444 9.632122 9.886147 9.979189 5.912344 5.498158 2.784774 5.370239 5.265557 4.066497 0.000000 3.866460 4.251925 6.677249 7.692277 2.548038 7.551916 8.213014 6.805212 7.344816 8.839459 9.330463 5.939360 7.159893 4.679730 6.838021 5.856312 7.129028 4.487652 6.562217 3.842521 6.124967 4.838791 2.141246 3.397960 1.083387 3.869916 2.164071 3.408543 6.798343 7.674393 8.275232 9.729964 9.261913 9.111920 9.762658 10.172243 6.539308 7.819242 4.195589 7.631809 6.958446 4.810161 4.289092 0.000000 6.699603 4.257734 6.754965 8.618431 4.579400 5.222071 8.956191 8.001960 8.546683 8.727668 10.398012 6.631456 7.942888 5.849788 6.364894 5.895615 5.606692 4.915218 6.793449 4.987665 6.840581 6.015612 3.382282 2.143166 3.871285 1.084531 3.396019 2.154332 8.572420 9.375331 7.779727 9.530253 8.968082 10.707231 10.648067 11.096024 6.412111 7.324627 4.430631 7.658622 7.733719 6.379914 2.471491 4.954377 0.000000 5.157667 4.179413 7.938732 9.415264 4.500672 8.128264 9.239799 7.844127 8.723948 9.646620 10.367132 6.682984 8.665537 5.393365 8.152642 7.438656 8.032546 6.056727 8.355002 5.706334 8.090617 6.847808 3.385251 3.878718 2.143695 3.396053 1.084387 2.155123 7.862966 9.232065 9.041222 10.642543 9.819847 10.273608 10.565338 11.302203 7.024213 9.221787 5.454057 9.406107 8.988683 6.889198 4.961353 2.489521 4.296480 0.000000 6.446059 4.173614 7.965573 9.804761 5.250804 7.145901 9.570378 8.382761 9.249322 9.585213 10.854643 6.992707 8.995356 5.930672 7.954060 7.452907 7.397619 6.220548 8.447658 6.137675 8.376264 7.305074 3.865509 3.405175 3.401064 2.154636 2.155994 1.084110 8.680596 9.982031 8.808152 10.541580 9.670649 11.009030 10.974817 11.720216 6.954944 9.011775 5.544094 9.416835 9.304889 7.507919 4.300077 4.307830 2.484825 2.487253 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:.0584,-1.8923,-1.8969;-1.0546,-2.0759,1.1224;2.0407,1.1697,.6651;3.1935,2.2911,-.9134;-2.7663,1.3288,-1.3767;.5331,1.9966,3.4995;4.2119,-1.0086,.2144;2.8942,-1.4328,-.3716;3.4882,-.0607,-.7547;4.3292,-.6549,1.6839;5.46,-1.6677,-.3438;1.6729,-1.5867,.451;2.9189,1.2421,-.3657;.4528,-1.8232,-.0258;1.4025,2.4067,1.0623;.2645,2.7871,.1325;.9246,2.1618,2.4289;-.7328,1.8523,-.1501;.2328,4.0591,-.4365;-1.775,2.2137,-.9991;-.8137,4.4011,-1.2919;-1.8213,3.4838,-1.5732;-3.3527,.4687,-.4585;-3.5223,.7975,.8852;-3.8396,-.7316,-.9708;-4.169,-.108,1.7253;-4.4955,-1.6199,-.1236;-4.6563,-1.3171,1.229;2.9545,-2.1315,-1.2001;3.9189,-.0028,-1.7466;3.4499,-.1523,2.0833;5.1896,.0033,1.8378;4.4962,-1.5659,2.2672;5.3485,-1.9204,-1.4011;5.673,-2.5903,.2058;6.324,-1.0041,-.2396;1.7717,-1.5267,1.529;2.1438,3.2086,1.1017;-.6975,.8631,.2885;1.021,4.7707,-.2209;-.8445,5.3868,-1.7416;-2.6435,3.7332,-2.2334;-3.1512,1.7376,1.2732;-3.6911,-.9567,-2.0201;-4.2936,.1402,2.7737;-4.8673,-2.5581,-.5202;-5.1566,-2.0158,1.8899; 0.1697617 0.1218374 0.0959176 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= 1.41D-06 NBF= 782 NBsUse= 780 1.00D-06 EigRej= 8.37D-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= 802 802 802 802 802 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81196922205 -6278.81196922 1 6.267817158715e+03 -2.268610507692e+04 6.264978209457e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245379432 LenY= 4244716022 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 4.3358 285.96 0.0104 0.000 125 127 0.29153 125 128 0.34478 126 127 0.44839 126 128 0.29405 -6278.65263202 2 Singlet-A 4.3638 284.12 0.0348 0.000 126 127 -0.43479 126 128 0.52187 3 Singlet-A 4.4623 277.85 0.0082 0.000 125 127 0.36355 125 128 0.37890 126 127 -0.30294 126 128 -0.35390 4 Singlet-A 4.7387 261.64 0.0120 0.000 126 129 0.68874 5 Singlet-A 4.8629 254.96 0.0366 0.000 125 127 0.51386 125 128 -0.46459 6 Singlet-A 4.8810 254.01 0.0906 0.000 126 130 0.64826 126 131 0.14899 7 Singlet-A 5.0304 246.47 0.0681 0.000 124 128 -0.20250 124 130 0.15310 124 133 -0.10936 126 130 -0.19399 126 131 0.55197 126 132 -0.14605 8 Singlet-A 5.0998 243.12 0.1533 0.000 123 127 -0.11131 124 127 0.11910 124 128 0.15360 125 129 0.62773 9 Singlet-A 5.1465 240.91 0.0235 0.000 124 127 0.48304 124 128 0.42564 125 129 -0.17728 126 131 0.14602 10 Singlet-A 5.1983 238.51 0.0208 0.000 122 127 -0.12594 122 130 0.18225 123 127 0.37010 123 128 -0.31984 123 130 0.11662 124 127 -0.22314 124 128 0.26380 125 129 0.10465 126 131 0.16734 PT77088.400S 2023-05-11T23:04:04.000 -482.84391 -482.84007 -62.49661 -62.49276 -56.31707 -56.31333 -56.31309 -56.31289 -56.30917 -56.30902 -19.19138 -19.17196 -19.12931 -14.33623 -10.32356 -10.29208 -10.27384 -10.24906 -10.24145 -10.23523 -10.20920 -10.20697 -10.20309 -10.20141 -10.20111 -10.18903 -10.18636 -10.18470 -10.18401 -10.17842 -10.17728 -10.17640 -10.17447 -10.17177 -10.16249 -10.16221 -8.70626 -8.70246 -6.53794 -6.53444 -6.52470 -6.52421 -6.52068 -6.52029 -2.64881 -2.64525 -2.64508 -2.64472 -2.64136 -2.64108 -2.63420 -2.63420 -2.63015 -2.63014 -1.13240 -1.08909 -1.04309 -0.93660 -0.90005 -0.88114 -0.86344 -0.85926 -0.81687 -0.78567 -0.77304 -0.76224 -0.75623 -0.75307 -0.73762 -0.72902 -0.69639 -0.67134 -0.64987 -0.63188 -0.61452 -0.60069 -0.59428 -0.57777 -0.55921 -0.55284 -0.54175 -0.51803 -0.50530 -0.49657 -0.49383 -0.48966 -0.48366 -0.47904 -0.47516 -0.46119 -0.45321 -0.44525 -0.44134 -0.43907 -0.42866 -0.42241 -0.41806 -0.41227 -0.40948 -0.40402 -0.39568 -0.39174 -0.38533 -0.38405 -0.38041 -0.37693 -0.37451 -0.37010 -0.36396 -0.36244 -0.35845 -0.34977 -0.34848 -0.34079 -0.33017 -0.32543 -0.31442 -0.30507 -0.30232 -0.29127 -0.28441 -0.27154 -0.26473 -0.25987 -0.24659 -0.23091 -0.04694 -0.04618 -0.03653 -0.02688 -0.01790 -0.01134 -0.00659 -0.00354 0.00048 0.00299 0.01073 0.01264 0.01497 0.01972 0.02740 0.02837 0.03053 0.03467 0.03663 0.04492 0.04616 0.04829 0.05018 0.05174 0.05301 0.05929 0.06251 0.06875 0.07100 0.07375 0.07608 0.07785 0.08181 0.08282 0.08716 0.08995 0.09273 0.09827 0.09949 0.10256 0.10610 0.10698 0.11132 0.11229 0.11585 0.11766 0.12032 0.12289 0.12440 0.12616 0.13123 0.13294 0.13575 0.13706 0.14006 0.14162 0.14291 0.14570 0.14866 0.15232 0.15535 0.15672 0.15783 0.16251 0.16509 0.16872 0.16956 0.17167 0.17582 0.17856 0.18129 0.18210 0.18499 0.18881 0.19012 0.19282 0.19510 0.19700 0.20032 0.20053 0.20317 0.20663 0.20723 0.20992 0.21376 0.21515 0.21781 0.21893 0.22021 0.22315 0.22524 0.22614 0.22744 0.22878 0.23196 0.23403 0.23570 0.23599 0.23814 0.24068 0.24236 0.24613 0.25040 0.25108 0.25266 0.25448 0.25730 0.25984 0.26042 0.26339 0.26417 0.26668 0.26952 0.27018 0.27199 0.27868 0.27995 0.28430 0.28630 0.28790 0.28914 0.29203 0.29429 0.29937 0.30065 0.30493 0.30674 0.30725 0.31324 0.31524 0.31842 0.31869 0.32285 0.32474 0.32932 0.33408 0.33578 0.34247 0.34676 0.34735 0.34819 0.35527 0.35755 0.36102 0.36649 0.36807 0.37407 0.37630 0.38068 0.38844 0.39486 0.39684 0.40177 0.40828 0.41346 0.41501 0.42070 0.42714 0.43013 0.43914 0.44046 0.44645 0.45157 0.45562 0.45940 0.46748 0.47606 0.48307 0.48791 0.49306 0.50045 0.50429 0.51548 0.52165 0.52514 0.52667 0.53941 0.54439 0.54900 0.55466 0.56009 0.56212 0.56306 0.56566 0.57136 0.57401 0.57960 0.58246 0.58869 0.59441 0.59568 0.60211 0.60332 0.61253 0.61692 0.61995 0.62756 0.62892 0.63467 0.63571 0.63940 0.64376 0.64821 0.65119 0.65548 0.66317 0.66725 0.67079 0.67272 0.67661 0.67907 0.68321 0.68670 0.68781 0.69527 0.69983 0.70324 0.70419 0.70786 0.71003 0.71345 0.71496 0.72057 0.72445 0.72638 0.73192 0.73799 0.73921 0.74333 0.74386 0.74764 0.75491 0.75916 0.76175 0.76562 0.76878 0.77754 0.77890 0.78468 0.78958 0.79419 0.79687 0.79978 0.80470 0.80991 0.81392 0.82431 0.82533 0.82876 0.83238 0.83455 0.83777 0.84501 0.84816 0.85654 0.85909 0.86484 0.87026 0.87908 0.88128 0.89173 0.89560 0.89774 0.90666 0.91778 0.92113 0.92994 0.93333 0.94056 0.94934 0.95170 0.95595 0.96629 0.96992 0.97210 0.97544 0.98581 0.99477 0.99660 1.00631 1.01631 1.02027 1.02605 1.03457 1.04042 1.04637 1.04994 1.05610 1.06593 1.07143 1.07784 1.08872 1.09140 1.09304 1.10337 1.10744 1.11155 1.12803 1.13504 1.13817 1.14340 1.14710 1.15141 1.16112 1.17233 1.19128 1.20086 1.20580 1.22064 1.23045 1.23800 1.25650 1.27791 1.29434 1.30157 1.31311 1.31523 1.33259 1.33711 1.34821 1.36136 1.36721 1.36901 1.38948 1.39908 1.40306 1.41207 1.42265 1.43145 1.44848 1.46177 1.47030 1.47982 1.48518 1.48822 1.49433 1.50717 1.51487 1.51592 1.52733 1.52763 1.53516 1.55039 1.55206 1.56133 1.56758 1.57375 1.57659 1.57739 1.58244 1.58479 1.59163 1.59990 1.60342 1.61308 1.62849 1.62902 1.63776 1.65106 1.65854 1.66265 1.66629 1.66974 1.67170 1.68212 1.69209 1.69501 1.70140 1.70709 1.71621 1.72489 1.72905 1.73804 1.74468 1.74702 1.75298 1.76151 1.76607 1.76912 1.78038 1.78869 1.79413 1.80529 1.81485 1.82400 1.83130 1.83349 1.84129 1.85255 1.86419 1.87248 1.87549 1.89597 1.90790 1.90935 1.91831 1.92615 1.93172 1.93481 1.94024 1.94835 1.95190 1.95623 1.95881 1.97426 1.97823 1.98108 1.98664 1.99651 2.00236 2.01235 2.01344 2.01896 2.02613 2.03117 2.04703 2.05606 2.05739 2.06729 2.08057 2.08508 2.08906 2.09005 2.09313 2.10010 2.10027 2.10939 2.12079 2.13186 2.14769 2.15186 2.16991 2.18132 2.19177 2.19604 2.21322 2.21973 2.22456 2.23580 2.25392 2.26290 2.27056 2.28545 2.29416 2.32068 2.32819 2.34202 2.34771 2.35848 2.40353 2.41197 2.41612 2.43333 2.43430 2.44296 2.45148 2.45633 2.46684 2.47603 2.49103 2.50675 2.51389 2.51933 2.52712 2.53938 2.55602 2.56462 2.58764 2.61576 2.63019 2.63312 2.63856 2.65405 2.66219 2.66583 2.67711 2.70651 2.70857 2.72036 2.72232 2.73338 2.73619 2.73931 2.74895 2.75798 2.75972 2.76551 2.76948 2.77506 2.77813 2.78285 2.78793 2.79365 2.79963 2.80180 2.80635 2.81949 2.82698 2.83568 2.83792 2.85042 2.85347 2.85926 2.86683 2.87352 2.88970 2.89659 2.90197 2.90971 2.92573 2.93156 2.93754 2.94315 2.95298 2.95710 2.96614 2.97167 2.98217 2.99621 3.00327 3.01441 3.04699 3.07053 3.07581 3.08772 3.09161 3.10368 3.10774 3.11616 3.12734 3.13487 3.16180 3.16239 3.17360 3.19310 3.20874 3.22243 3.22844 3.23916 3.26201 3.28074 3.29400 3.32822 3.35406 3.36356 3.37843 3.38701 3.39675 3.42207 3.45003 3.45952 3.51925 3.54335 3.55350 3.57872 3.60138 3.62389 3.64059 3.65252 3.68410 3.70240 3.70716 3.73105 3.78951 3.80641 3.82420 3.84064 3.85132 3.91614 3.98177 3.99186 3.99905 4.01670 4.02721 4.03768 4.08800 4.09966 4.11405 4.14456 4.15664 4.16776 4.17901 4.18141 4.19268 4.21169 4.21490 4.23240 4.24501 4.26142 4.27220 4.28670 4.31019 4.34714 4.41763 4.54978 4.56180 4.57472 4.59500 4.64527 4.84539 4.85655 5.11494 5.15989 5.16828 5.24592 5.43787 5.45144 5.65311 5.89007 5.90724 6.82835 6.84760 7.60951 7.63419 7.66147 7.71186 7.75301 7.78207 23.57279 23.61217 23.64059 23.77711 23.80711 23.87581 23.89144 23.94685 23.95176 23.95921 23.96973 23.97539 23.99510 24.00251 24.07195 24.07732 24.09073 24.10476 24.18331 24.19873 24.21619 24.35378 35.87854 48.07480 48.08840 49.93202 49.98139 50.02208 289.80469 289.83076 289.85487 289.90679 289.96839 290.004181020 .901611020 .91924 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 0.012263 0.087228 0.152777 -0.281268 0.003149 -0.295326 -0.206047 0.006710 -0.038600 -0.585899 -0.257118 -0.350636 -0.406706 0.059478 0.528822 0.916144 -0.564630 1.038443 -0.414315 -1.227082 -0.226052 -0.475451 -0.178055 0.077123 -0.165983 -0.159901 -0.125939 -0.225073 0.204638 0.201887 0.149075 0.167570 0.170789 0.158532 0.170318 0.166485 0.203519 0.235124 0.170361 0.158860 0.168610 0.166904 0.174818 0.158399 0.160693 0.158753 0.156611 -0.00000 3.2440 -1.1183 -1.1407 3.6160 -173.7565 -177.7511 -202.1384 -7.2006 2.5995 -2.9202 10.7922 6.7976 -17.5898 -7.2006 2.5995 -2.9202 74.5693 -41.3178 -108.9010 -24.1489 -117.6014 27.3694 -23.4993 -81.6910 -28.7739 26.3354 -8680.2314 -4526.9914 -2490.8944 41.3043 -42.8909 73.9235 -84.5495 -91.3223 -111.9912 -2207.8858 -1727.5786 -1213.7738 60.7086 95.7533 -5.3313 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 VALENTIN 2023-05-11T00:00:00.000 0 Electronic spectrum Deltamethrin CONF56 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8119692 RMSD=6.662e-09 PG=C01 [X(C22H19Br2N1O3)] 0 -0.8327368102 -2.310482851 -1.2688737467 0 1.0054899812 0.1723046485 -2.1883434287 0 -1.8345042521 1.3166097362 1.120696685 0 -3.2635547507 0.4053670543 2.6057035181 0 2.2772952145 -1.8570876458 1.6887071109 0 0.4160850279 3.7487936259 1.2202067367 0 -4.2145121885 0.9879378377 -0.851634879 0 -3.1313863326 -0.0126464275 -1.143745159 0 -3.6931942349 0.1003800082 0.2894384183 0 -3.9189921737 2.4748782088 -0.8586009341 0 -5.612809808 0.6535331179 -1.3378994985 0 -1.7550839741 0.3920889243 -1.509490937 0 -2.9408585421 0.6058713361 1.4518820556 0 -0.7226999806 -0.4374410206 -1.6440636237 0 -1.0189782855 1.7961596747 2.2162081274 0 -0.1338229522 0.7047920714 2.7903547216 0 -0.2246661106 2.8902771622 1.6433800317 0 0.6787530761 -0.0410716551 1.9349889305 0 -0.1493598013 0.4521327641 4.1609744276 0 1.4910618081 -1.0352925398 2.4728129614 0 0.6638972191 -0.5536214263 4.6814929239 0 1.4880856212 -1.2970899681 3.8426347603 0 3.0110202813 -1.3512907533 0.6245078832 0 3.5481737332 -0.0653225932 0.6188834579 0 3.2516395403 -2.2343116351 -0.4256103698 0 4.3160394102 0.3407628295 -0.4716556924 0 4.0316216667 -1.8202557307 -1.501230445 0 4.5606228983 -0.5293781065 -1.5340833801 0 -3.4594254647 -0.9299403323 -1.6224242842 0 -4.3598351392 -0.6981843302 0.5901741799 0 -2.929217093 2.724907033 -0.4803671907 0 -4.6551013224 3.0006130056 -0.243082491 0 -4.0012085179 2.8593092317 -1.88012232 0 -5.7992440279 -0.42317172 -1.3315132415 0 -5.7489915527 1.0163092822 -2.3619432092 0 -6.3648151068 1.1349881222 -0.7050904588 0 -1.5664052643 1.441053541 -1.7081157128 0 -1.6585664425 2.2151212663 2.9968128703 0 0.6796183507 0.1546884762 0.8701472096 0 -0.7957597268 1.0281958512 4.8125438164 0 0.6555994793 -0.7593402972 5.7456453846 0 2.1285769098 -2.0805597212 4.2299711577 0 3.366052254 0.6111432935 1.4443309598 0 2.8192959916 -3.2270625127 -0.3902115034 0 4.7270307863 1.3443271474 -0.48399634 0 4.2123661209 -2.5045135038 -2.322824891 0 5.157692149 -0.2045854319 -2.3786615294 Gaussian 16 11-May-2023 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=n-Octanol) 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:-.8327,-2.3105,-1.2689;1.0055,.1723,-2.1883;-1.8345,1.3166,1.1207;-3.2636,.4054,2.6057;2.2773,-1.8571,1.6887;.4161,3.7488,1.2202;-4.2145,.9879,-.8516;-3.1314,-.0126,-1.1437;-3.6932,.1004,.2894;-3.919,2.4749,-.8586;-5.6128,.6535,-1.3379;-1.7551,.3921,-1.5095;-2.9409,.6059,1.4519;-.7227,-.4374,-1.6441;-1.019,1.7962,2.2162;-.1338,.7048,2.7904;-.2247,2.8903,1.6434;.6788,-.0411,1.935;-.1494,.4521,4.161;1.4911,-1.0353,2.4728;.6639,-.5536,4.6815;1.4881,-1.2971,3.8426;3.011,-1.3513,.6245;3.5482,-.0653,.6189;3.2516,-2.2343,-.4256;4.316,.3408,-.4717;4.0316,-1.8203,-1.5012;4.5606,-.5294,-1.5341;-3.4594,-.9299,-1.6224;-4.3598,-.6982,.5902;-2.9292,2.7249,-.4804;-4.6551,3.0006,-.2431;-4.0012,2.8593,-1.8801;-5.7992,-.4232,-1.3315;-5.749,1.0163,-2.3619;-6.3648,1.135,-.7051;-1.5664,1.4411,-1.7081;-1.6586,2.2151,2.9968;.6796,.1547,.8701;-.7958,1.0282,4.8125;.6556,-.7593,5.7456;2.1286,-2.0806,4.23;3.3661,.6111,1.4443;2.8193,-3.2271,-.3902;4.727,1.3443,-.484;4.2124,-2.5045,-2.3228;5.1577,-.2046,-2.3787; oldchk=/home/valentin/Almacen/Insecticides/G3/Deltamethrin/gaussian/octanol/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Deltamethrin CONF56 octanol 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 3874.5641435320 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 -0.0650473131 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.223156 0.000000 4.457509 4.508298 0.000000 5.319499 6.423546 2.253396 0.000000 4.315687 4.557131 5.225121 6.054800 0.000000 6.668576 4.975629 3.315203 5.161187 5.925327 0.000000 4.742370 5.449814 3.108465 3.632753 7.529347 5.775576 0.000000 3.252614 4.270730 2.928570 3.774993 6.377977 5.685178 1.503216 0.000000 4.052507 5.312458 2.371694 2.375435 6.437109 5.573457 1.536743 1.543508 0.000000 5.709026 5.596480 3.099080 4.088261 7.978013 4.973650 1.516038 2.624768 2.647116 0.000000 5.624878 6.690047 4.556310 4.597020 8.815743 7.243764 1.517734 2.576617 2.576651 2.532991 0.000000 2.865749 2.851300 2.789074 4.382977 5.616703 4.840732 2.614689 1.480469 2.660359 3.073136 3.870381 0.000000 4.511298 5.386361 1.356043 1.214759 5.775066 4.604422 2.659767 2.675097 1.474044 3.128620 3.863221 3.197107 0.000000 1.913416 1.911719 3.457846 5.022628 4.703480 5.198599 3.853881 2.496505 3.584901 4.394865 5.019675 1.331182 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0.000000 6.699603 4.257734 6.754965 8.618431 4.579400 5.222071 8.956191 8.001960 8.546683 8.727668 10.398012 6.631456 7.942888 5.849788 6.364894 5.895615 5.606692 4.915218 6.793449 4.987665 6.840581 6.015612 3.382282 2.143166 3.871285 1.084531 3.396019 2.154332 8.572420 9.375331 7.779727 9.530253 8.968082 10.707231 10.648067 11.096024 6.412111 7.324627 4.430631 7.658622 7.733719 6.379914 2.471491 4.954377 0.000000 5.157667 4.179413 7.938732 9.415264 4.500672 8.128264 9.239799 7.844127 8.723948 9.646620 10.367132 6.682984 8.665537 5.393365 8.152642 7.438656 8.032546 6.056727 8.355002 5.706334 8.090617 6.847808 3.385251 3.878718 2.143695 3.396053 1.084387 2.155123 7.862966 9.232065 9.041222 10.642543 9.819847 10.273608 10.565338 11.302203 7.024213 9.221787 5.454057 9.406107 8.988683 6.889198 4.961353 2.489521 4.296480 0.000000 6.446059 4.173614 7.965573 9.804761 5.250804 7.145901 9.570378 8.382761 9.249322 9.585213 10.854643 6.992707 8.995356 5.930672 7.954060 7.452907 7.397619 6.220548 8.447658 6.137675 8.376264 7.305074 3.865509 3.405175 3.401064 2.154636 2.155994 1.084110 8.680596 9.982031 8.808152 10.541580 9.670649 11.009030 10.974817 11.720216 6.954944 9.011775 5.544094 9.416835 9.304889 7.507919 4.300077 4.307830 2.484825 2.487253 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:.0584,-1.8923,-1.8969;-1.0546,-2.0759,1.1224;2.0407,1.1697,.6651;3.1935,2.2911,-.9134;-2.7663,1.3288,-1.3767;.5331,1.9966,3.4995;4.2119,-1.0086,.2144;2.8942,-1.4328,-.3716;3.4882,-.0607,-.7547;4.3292,-.6549,1.6839;5.46,-1.6677,-.3438;1.6729,-1.5867,.451;2.9189,1.2421,-.3657;.4528,-1.8232,-.0258;1.4025,2.4067,1.0623;.2645,2.7871,.1325;.9246,2.1618,2.4289;-.7328,1.8523,-.1501;.2328,4.0591,-.4365;-1.775,2.2137,-.9991;-.8137,4.4011,-1.2919;-1.8213,3.4838,-1.5732;-3.3527,.4687,-.4585;-3.5223,.7975,.8852;-3.8396,-.7316,-.9708;-4.169,-.108,1.7253;-4.4955,-1.6199,-.1236;-4.6563,-1.3171,1.229;2.9545,-2.1315,-1.2001;3.9189,-.0028,-1.7466;3.4499,-.1523,2.0833;5.1896,.0033,1.8378;4.4962,-1.5659,2.2672;5.3485,-1.9204,-1.4011;5.673,-2.5903,.2058;6.324,-1.0041,-.2396;1.7717,-1.5267,1.529;2.1438,3.2086,1.1017;-.6975,.8631,.2885;1.021,4.7707,-.2209;-.8445,5.3868,-1.7416;-2.6435,3.7332,-2.2334;-3.1512,1.7376,1.2732;-3.6911,-.9567,-2.0201;-4.2936,.1402,2.7737;-4.8673,-2.5581,-.5202;-5.1566,-2.0158,1.8899; 0.1697617 0.1218374 0.0959176 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= 1310 1.00D-06 EigRej= 9.31D-07 NBFU= 1310 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= 1453 1453 1453 1453 1453 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -6278.81734367103 -6278.89678366767 -0.079439996645 -6278.89664232762 0.000141340051 -6278.89710861113 -0.000466283514 -6278.89721366906 -0.000105057925 -6278.89722000403 -0.000006334973 -6278.89722071586 -0.000000711832 -6278.89722077631 -0.000000060441 -6278.89722079121 -0.000000014901 -6278.89722079172 -0.000000000517 -6278.89722079227 -0.000000000548 -6278.89722079228 -0.000000000007 -6278.89722079 12 6.267512789925e+03 -2.268625446562e+04 6.265346715371e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242261460 LenY= 4240048804 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. PT78645.900S 2023-05-11T23:58:47.000 -482.84185 -482.83796 -62.49468 -62.49078 -56.31493 -56.31115 -56.31114 -56.31096 -56.30718 -56.30703 -19.19054 -19.17143 -19.12762 -14.33397 -10.32012 -10.28971 -10.27203 -10.24688 -10.23951 -10.23343 -10.20802 -10.20519 -10.20159 -10.19952 -10.19942 -10.18714 -10.18479 -10.18292 -10.18217 -10.17694 -10.17588 -10.17473 -10.17286 -10.17025 -10.16131 -10.16097 -8.70564 -8.70173 -6.53617 -6.53256 -6.52463 -6.52410 -6.52048 -6.52010 -2.64727 -2.64401 -2.64362 -2.64360 -2.64017 -2.63988 -2.63435 -2.63435 -2.63019 -2.63019 -1.12851 -1.08592 -1.03926 -0.93268 -0.89808 -0.87881 -0.86091 -0.85712 -0.81439 -0.78404 -0.77088 -0.76074 -0.75426 -0.75139 -0.73610 -0.72735 -0.69563 -0.66964 -0.64778 -0.63004 -0.61296 -0.59877 -0.59263 -0.57598 -0.55749 -0.55138 -0.54013 -0.51664 -0.50399 -0.49520 -0.49226 -0.48818 -0.48219 -0.47762 -0.47371 -0.45980 -0.45190 -0.44410 -0.43988 -0.43775 -0.42735 -0.42115 -0.41723 -0.41143 -0.40865 -0.40319 -0.39461 -0.39114 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0.22949 0.23019 0.23538 0.23739 0.23837 0.24192 0.24439 0.24697 0.24829 0.24898 0.25021 0.25132 0.25426 0.25879 0.26011 0.26152 0.26337 0.26571 0.26683 0.26985 0.27226 0.27630 0.27926 0.28066 0.28192 0.28322 0.28655 0.29060 0.29181 0.29363 0.29486 0.29959 0.30427 0.30565 0.30773 0.30844 0.31152 0.31306 0.31752 0.31943 0.32260 0.32515 0.32787 0.33039 0.33164 0.33719 0.33921 0.34151 0.34536 0.34816 0.35076 0.35584 0.35642 0.36112 0.36152 0.36475 0.36914 0.37150 0.37597 0.38008 0.38489 0.38754 0.38946 0.39350 0.39593 0.39620 0.40064 0.40347 0.40578 0.41195 0.41322 0.41812 0.42134 0.42370 0.42584 0.43193 0.43658 0.43916 0.44002 0.44287 0.44557 0.45124 0.45283 0.45533 0.46076 0.46443 0.46813 0.47223 0.47384 0.47947 0.48138 0.48379 0.48813 0.49241 0.49413 0.49909 0.50131 0.50309 0.50505 0.50726 0.51370 0.51416 0.51727 0.52299 0.52922 0.53165 0.53248 0.53470 0.53705 0.54003 0.54259 0.55033 0.55158 0.55307 0.56017 0.56127 0.56187 0.56491 0.56909 0.57199 0.57425 0.57686 0.57885 0.57995 0.58241 0.58642 0.58780 0.59128 0.59243 0.59498 0.59729 0.60034 0.60339 0.60534 0.60788 0.61086 0.61257 0.61603 0.61818 0.62110 0.62317 0.62533 0.62931 0.63197 0.63385 0.63673 0.63816 0.64368 0.64596 0.64723 0.65161 0.65567 0.65805 0.66190 0.66756 0.66941 0.67017 0.67585 0.67842 0.67973 0.68395 0.68814 0.69713 0.69993 0.70070 0.70447 0.70713 0.71497 0.71732 0.71793 0.72340 0.72675 0.72940 0.73133 0.73481 0.73985 0.74175 0.74458 0.74957 0.75240 0.75398 0.75823 0.76356 0.76904 0.77162 0.77435 0.77604 0.78388 0.78802 0.79320 0.79938 0.80186 0.80309 0.80744 0.81362 0.81696 0.82294 0.82543 0.82564 0.82880 0.83432 0.83552 0.83903 0.84364 0.85202 0.85433 0.86090 0.86670 0.87100 0.87348 0.87881 0.88578 0.89133 0.89476 0.89787 0.90210 0.91180 0.91395 0.91732 0.92129 0.92626 0.93266 0.93681 0.94112 0.94712 0.94967 0.95069 0.95832 0.96283 0.96746 0.97054 0.97324 0.97791 0.98730 0.99374 0.99740 0.99954 1.00541 1.00999 1.01506 1.01770 1.02366 1.02602 1.03185 1.03515 1.04115 1.04805 1.05311 1.05600 1.05686 1.06093 1.06280 1.07097 1.07303 1.07425 1.07815 1.08257 1.08844 1.09363 1.09830 1.09922 1.10480 1.10668 1.11212 1.12033 1.12120 1.12528 1.13101 1.13294 1.14379 1.14801 1.15400 1.15615 1.15941 1.16107 1.16298 1.16951 1.17015 1.17107 1.17659 1.18135 1.18427 1.18727 1.19278 1.19410 1.19524 1.20343 1.20514 1.21227 1.21337 1.22217 1.22322 1.22745 1.23194 1.23475 1.23835 1.24040 1.24317 1.24851 1.24984 1.25764 1.25908 1.26359 1.26706 1.27622 1.27801 1.27959 1.28315 1.28582 1.29317 1.29558 1.30003 1.30741 1.30839 1.31216 1.31829 1.32057 1.32287 1.32648 1.32874 1.33397 1.33607 1.33993 1.34634 1.34738 1.35298 1.35649 1.35944 1.36114 1.36942 1.37333 1.37420 1.37534 1.37849 1.38310 1.38729 1.39170 1.39359 1.39672 1.40402 1.40668 1.40734 1.41156 1.41334 1.41760 1.42066 1.42393 1.42906 1.42973 1.43434 1.43791 1.44502 1.44663 1.45316 1.45502 1.46420 1.46700 1.46802 1.47233 1.47333 1.47940 1.48100 1.48665 1.49063 1.49569 1.49784 1.50241 1.50872 1.51071 1.51372 1.51692 1.51899 1.52841 1.53832 1.53917 1.54432 1.55027 1.55182 1.55920 1.56188 1.57424 1.57664 1.57984 1.58140 1.58678 1.59285 1.59405 1.60141 1.60717 1.60913 1.61375 1.62005 1.62621 1.63212 1.63340 1.64196 1.64555 1.64869 1.65595 1.66032 1.66478 1.67017 1.67531 1.68554 1.69133 1.69550 1.70082 1.70615 1.71031 1.71629 1.72751 1.72985 1.73565 1.73888 1.74981 1.75331 1.76283 1.76355 1.77495 1.77986 1.79004 1.79537 1.79808 1.80523 1.80546 1.81163 1.81307 1.81566 1.82507 1.83158 1.84104 1.84747 1.85082 1.85490 1.86424 1.86706 1.87612 1.88309 1.88819 1.89926 1.90817 1.91180 1.92460 1.92552 1.92894 1.93674 1.93961 1.95067 1.95660 1.96509 1.97131 1.98177 1.98507 1.99092 1.99340 2.00030 2.00738 2.01602 2.02916 2.03749 2.04019 2.04874 2.05488 2.06055 2.06270 2.06929 2.07895 2.08766 2.09483 2.11012 2.11513 2.11981 2.12668 2.13863 2.14115 2.14384 2.14620 2.15849 2.16221 2.16660 2.17049 2.18985 2.19751 2.20032 2.20339 2.22150 2.22218 2.24155 2.25099 2.25602 2.26315 2.27321 2.27980 2.29231 2.30525 2.30800 2.32155 2.32673 2.33802 2.34643 2.35262 2.36019 2.37567 2.38921 2.39131 2.40317 2.40926 2.42078 2.42982 2.43301 2.43587 2.44029 2.44682 2.45032 2.46306 2.46778 2.47209 2.48181 2.48864 2.49542 2.50308 2.51065 2.53268 2.53991 2.54845 2.55511 2.56238 2.61293 2.62275 2.63615 2.64136 2.65484 2.66811 2.67628 2.68568 2.70972 2.71114 2.72335 2.72522 2.74217 2.76017 2.76922 2.77609 2.78299 2.79475 2.81005 2.81624 2.82051 2.82613 2.82771 2.83147 2.83912 2.84432 2.84616 2.84991 2.85465 2.85958 2.86718 2.87605 2.88155 2.88563 2.88996 2.89993 2.90482 2.91172 2.91573 2.92167 2.92840 2.93219 2.93528 2.93909 2.94148 2.94620 2.94981 2.95497 2.95839 2.96146 2.97183 2.97604 2.98643 2.98761 2.99327 2.99814 3.00783 3.01689 3.01960 3.02853 3.03454 3.03863 3.03875 3.05423 3.05684 3.06415 3.07771 3.08012 3.08588 3.09519 3.09888 3.10080 3.10533 3.11749 3.12409 3.12938 3.13829 3.14208 3.15001 3.15728 3.16091 3.16802 3.18484 3.18662 3.19479 3.20344 3.20870 3.21539 3.22037 3.23333 3.23615 3.23802 3.24422 3.25127 3.25366 3.25513 3.26318 3.26624 3.27391 3.27500 3.27767 3.28512 3.28884 3.29718 3.29931 3.30880 3.31436 3.31726 3.32733 3.33109 3.33729 3.33872 3.34239 3.35467 3.37265 3.37599 3.38026 3.38425 3.39326 3.39706 3.40254 3.41043 3.41457 3.41921 3.42151 3.42766 3.43793 3.44664 3.44857 3.45004 3.45949 3.46724 3.47641 3.48348 3.49228 3.49601 3.50594 3.51047 3.52091 3.52350 3.53179 3.54078 3.54377 3.55046 3.55147 3.55532 3.56113 3.57344 3.57656 3.58154 3.58890 3.59768 3.60672 3.61400 3.61533 3.62047 3.62648 3.63087 3.63544 3.63903 3.64718 3.65095 3.66285 3.66499 3.67104 3.67582 3.68074 3.68653 3.69683 3.70050 3.70653 3.70866 3.71275 3.72093 3.73146 3.74010 3.75039 3.75680 3.76310 3.77040 3.77796 3.78799 3.79788 3.80025 3.80506 3.80828 3.81878 3.82257 3.83565 3.84359 3.85392 3.87007 3.88163 3.89139 3.90037 3.92208 3.92888 3.93068 3.93418 3.94375 3.95411 3.96577 3.98076 3.99305 3.99593 4.00591 4.03040 4.03751 4.05503 4.06455 4.07899 4.10566 4.11758 4.12880 4.14116 4.16100 4.17872 4.18749 4.19074 4.19438 4.20009 4.20923 4.21901 4.22743 4.23323 4.24652 4.25914 4.26717 4.27558 4.28158 4.28702 4.30011 4.30924 4.31076 4.32234 4.32672 4.32932 4.33732 4.34187 4.34811 4.35514 4.35629 4.36280 4.36690 4.37557 4.38020 4.38841 4.39202 4.39711 4.40133 4.40535 4.40856 4.41618 4.42701 4.43824 4.44239 4.45489 4.46639 4.47375 4.47812 4.48237 4.48894 4.49814 4.49972 4.51053 4.51623 4.52348 4.52697 4.54230 4.54575 4.55181 4.55692 4.56080 4.57147 4.58054 4.58532 4.58975 4.60237 4.60533 4.62129 4.63205 4.63637 4.64823 4.65462 4.66627 4.68221 4.69080 4.71445 4.72894 4.74184 4.75578 4.75928 4.77338 4.78635 4.78959 4.80667 4.81969 4.83078 4.84314 4.86641 4.88156 4.89184 4.91161 4.93485 4.96845 4.98598 4.99584 5.01535 5.03312 5.06935 5.09607 5.13885 5.16004 5.19149 5.21818 5.22743 5.23824 5.25827 5.30761 5.32357 5.35124 5.38047 5.39683 5.43450 5.46393 5.47365 5.48296 5.48513 5.51554 5.54618 5.54844 5.57070 5.58425 5.60471 5.63295 5.65487 5.65895 5.68315 5.72694 5.74451 5.75926 5.77901 5.79274 5.79801 5.80955 5.81975 5.82073 5.82979 5.86086 5.88179 5.89677 5.91456 5.92409 5.93773 5.94945 5.95950 5.97487 5.98332 6.00873 6.02205 6.03235 6.11583 6.14526 6.19175 6.21484 6.30388 6.34018 6.47570 6.52880 6.60757 6.64096 6.70085 6.77648 6.89231 6.92079 6.98839 6.99643 7.06517 7.07096 7.10166 7.10530 7.11615 7.12307 7.12954 7.14465 7.15428 7.17838 7.18763 7.19332 7.20493 7.21404 7.22652 7.23752 7.24427 7.27021 7.27277 7.27892 7.28674 7.29263 7.31077 7.31452 7.32294 7.32938 7.33800 7.34394 7.35487 7.36071 7.37189 7.38206 7.39238 7.41349 7.42540 7.44165 7.44926 7.44961 7.45969 7.46479 7.46985 7.48809 7.49120 7.51252 7.53696 7.54795 7.55317 7.56552 7.57732 7.59976 7.62183 7.63136 7.63176 7.64253 7.65210 7.66092 7.68918 7.69574 7.70573 7.71214 7.71780 7.74208 7.74488 7.75349 7.77567 7.78601 7.81439 7.84932 7.86654 7.87255 7.89360 7.90011 7.91507 7.92602 7.95471 7.95824 7.96794 7.97152 7.97469 7.98430 7.98654 8.01502 8.01987 8.02857 8.04893 8.05742 8.09340 8.10756 8.11749 8.12534 8.16133 8.18825 8.20023 8.21946 8.26501 8.27293 8.28291 8.29048 8.29988 8.31473 8.36433 8.38611 8.41344 8.46447 8.47309 8.50223 8.50917 8.57274 8.59311 8.61255 8.70644 8.72751 8.73085 8.78740 8.79525 8.80504 8.82325 8.82779 8.86330 8.88332 8.91834 8.96433 9.00719 9.04349 9.13881 9.38355 9.40301 10.20637 10.21211 10.89327 10.90207 11.19160 14.41770 14.45944 14.47483 14.48853 14.50514 14.53332 14.59576 14.62272 14.68834 14.81980 14.97668 15.09437 15.10838 15.11298 15.24768 23.98967 24.07911 24.10533 24.32879 24.45011 24.55490 24.61620 24.64066 24.75840 24.97007 24.97238 24.98205 24.99439 25.15362 25.25980 25.38401 25.39390 25.41066 25.41533 25.72534 25.80354 25.81409 37.02619 48.25274 48.27647 50.25105 50.29722 50.50589 289.90729 289.95144 290.00947 290.04357 290.26928 290.454121021 .123101021 .15252 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 -0.032976 0.016137 -0.132208 -0.780219 -0.842385 -1.126169 0.153981 -0.115523 -0.228496 -0.473634 -0.286292 -0.453358 0.467218 -0.010059 0.808189 0.844462 0.617334 -0.477926 -0.667108 0.457719 -0.065038 -0.512557 1.404002 -0.602384 -0.464326 -0.138315 -0.051881 -0.439171 0.159511 0.161738 0.180835 0.150930 0.157788 0.155788 0.159278 0.159462 0.187799 0.176289 0.220384 0.157731 0.156897 0.159886 0.172087 0.161008 0.152458 0.150512 0.150604 -0.00000 3.1793 -1.1640 -1.2532 3.6101 -173.6385 -177.7767 -202.0311 -7.4845 2.9169 -3.0951 10.8436 6.7054 -17.5490 -7.4845 2.9169 -3.0951 72.9357 -44.0832 -108.9141 -23.8121 -115.3283 26.0254 -23.3682 -80.6956 -28.7625 25.8982 -8674.9841 -4530.1282 -2491.6262 37.7933 -36.4352 72.2717 -82.0453 -88.8191 -113.8037 -2207.9672 -1728.0980 -1214.2401 59.6513 94.6210 -6.0786 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ03 VALENTIN 2023-05-11T00:00:00.000 0 Single Point Deltamethrin CONF56 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-6278.8972208 RMSD=4.070e-09 Dipole=-1.3681192,-0.2270981,-0.3066248 Quadrupole=6.3056981,-11.1398623,4.8341642,-6.1804898,6.2397893,0.50415 PG=C01 [X(C22H19Br2N1O3)] 0 -0.8327368102 -2.310482851 -1.2688737467 0 1.0054899812 0.1723046485 -2.1883434287 0 -1.8345042521 1.3166097362 1.120696685 0 -3.2635547507 0.4053670543 2.6057035181 0 2.2772952145 -1.8570876458 1.6887071109 0 0.4160850279 3.7487936259 1.2202067367 0 -4.2145121885 0.9879378377 -0.851634879 0 -3.1313863326 -0.0126464275 -1.143745159 0 -3.6931942349 0.1003800082 0.2894384183 0 -3.9189921737 2.4748782088 -0.8586009341 0 -5.612809808 0.6535331179 -1.3378994985 0 -1.7550839741 0.3920889243 -1.509490937 0 -2.9408585421 0.6058713361 1.4518820556 0 -0.7226999806 -0.4374410206 -1.6440636237 0 -1.0189782855 1.7961596747 2.2162081274 0 -0.1338229522 0.7047920714 2.7903547216 0 -0.2246661106 2.8902771622 1.6433800317 0 0.6787530761 -0.0410716551 1.9349889305 0 -0.1493598013 0.4521327641 4.1609744276 0 1.4910618081 -1.0352925398 2.4728129614 0 0.6638972191 -0.5536214263 4.6814929239 0 1.4880856212 -1.2970899681 3.8426347603 0 3.0110202813 -1.3512907533 0.6245078832 0 3.5481737332 -0.0653225932 0.6188834579 0 3.2516395403 -2.2343116351 -0.4256103698 0 4.3160394102 0.3407628295 -0.4716556924 0 4.0316216667 -1.8202557307 -1.501230445 0 4.5606228983 -0.5293781065 -1.5340833801 0 -3.4594254647 -0.9299403323 -1.6224242842 0 -4.3598351392 -0.6981843302 0.5901741799 0 -2.929217093 2.724907033 -0.4803671907 0 -4.6551013224 3.0006130056 -0.243082491 0 -4.0012085179 2.8593092317 -1.88012232 0 -5.7992440279 -0.42317172 -1.3315132415 0 -5.7489915527 1.0163092822 -2.3619432092 0 -6.3648151068 1.1349881222 -0.7050904588 0 -1.5664052643 1.441053541 -1.7081157128 0 -1.6585664425 2.2151212663 2.9968128703 0 0.6796183507 0.1546884762 0.8701472096 0 -0.7957597268 1.0281958512 4.8125438164 0 0.6555994793 -0.7593402972 5.7456453846 0 2.1285769098 -2.0805597212 4.2299711577 0 3.366052254 0.6111432935 1.4443309598 0 2.8192959916 -3.2270625127 -0.3902115034 0 4.7270307863 1.3443271474 -0.48399634 0 4.2123661209 -2.5045135038 -2.322824891 0 5.157692149 -0.2045854319 -2.3786615294