Gaussian 16 GINC-GUADALIX ALCAMI Optimization Chlorantraniliprole CONF25 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 121 121 742 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H14BrCl2N5O2)] C1[X(C18H14BrCl2N5O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 469.03489999999977 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.8379,-1.8336,.4838;6.8497,-.8089,.4071;-.8327,2.512,.8049;.698,.4747,-1.535;1.3013,-1.2884,2.8832;.9695,-1.152,.027;-2.0956,.4786,-.9987;-3.3594,.1722,-.7254;2.3381,.6935,3.1413;-2.1597,1.8709,-2.8582;2.3773,-1.0828,.0904;3.1617,-1.3877,-1.0233;2.9745,-.7053,1.2983;-1.2263,-.4611,-.5499;.2323,-.3283,-.7429;4.5465,-1.2875,-.9042;4.3539,-.6192,1.4019;2.5809,-1.839,-2.3273;5.1264,-.9074,.2899;-1.9837,-1.4462,.0374;2.1309,-.4594,2.5105;-1.8147,1.7332,-1.5987;-3.2961,-.9835,-.1062;-1.2397,2.7517,-.8491;-.989,3.9636,-1.4669;-1.9301,3.0365,-3.45;-1.3398,4.1057,-2.7986;1.6233,1.049,4.3465;.5079,-1.6358,.7855;5.167,-1.529,-1.7574;4.82,-.3426,2.3382;3.2708,-2.5135,-2.8325;1.6341,-2.3614,-2.1993;2.4062,-.9953,-2.9961;-1.6473,-2.3665,.4863;3.0283,1.3342,2.7825;-.5355,4.7787,-.9201;-2.2263,3.1182,-4.4874;-1.1605,5.0348,-3.3203;1.9036,.4134,5.1866;.5465,.979,4.201;1.8668,2.0763,4.5976; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460919/Gau-4142860.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460919/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Chlorantraniliprole CONF25 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 79 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 20 22 24 25 25 26 26 27 28 28 28 23 19 24 15 21 11 15 29 8 14 22 23 21 28 36 22 26 12 13 16 18 17 21 15 20 19 30 19 31 32 33 34 23 35 24 25 27 37 27 38 39 40 41 42 1.8569 1.73 1.7201 1.2203 1.2307 1.4109 1.3471 1.0112 1.3288 1.3565 1.4188 1.3126 1.3303 1.4457 1.0077 1.3131 1.3272 1.3959 1.3993 1.3934 1.4972 1.386 1.4972 1.4773 1.3744 1.3808 1.0823 1.3843 1.0819 1.0891 1.0889 1.0907 1.399 1.0778 1.3892 1.3832 1.3844 1.0812 1.3842 1.0819 1.0806 1.09 1.0888 1.0852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 8 8 14 7 21 21 28 22 6 6 12 11 11 16 11 11 17 7 7 15 4 4 6 12 12 19 13 13 19 12 12 12 32 32 33 2 2 16 14 14 23 5 5 9 7 7 10 1 1 8 3 3 22 24 24 27 10 10 27 25 25 26 9 9 9 40 40 41 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 28 28 28 15 29 29 14 22 22 23 28 36 36 26 12 13 13 16 18 18 17 21 21 15 20 20 6 14 14 19 30 30 19 31 31 32 33 34 33 34 34 16 17 17 23 35 35 9 13 13 10 24 24 8 20 20 22 25 25 27 37 37 27 38 38 26 39 39 40 41 42 41 42 42 122.8006 116.4368 118.1318 112.4403 118.6324 128.7254 104.7238 122.1003 119.2629 118.6238 118.3148 120.9421 118.5438 120.5137 118.3307 122.8663 118.794 120.3998 120.1853 119.3402 121.8195 106.5437 131.6314 124.3647 121.386 114.2479 120.7377 119.1004 120.1532 118.8425 120.6213 120.5326 110.1782 112.3078 111.2881 107.948 107.2262 107.6906 119.513 119.3133 121.1687 103.6518 128.1702 128.1694 123.0361 120.9526 116.0113 116.5101 120.1341 123.3289 120.861 126.5034 112.6354 120.9742 120.5746 118.4484 118.2694 120.7072 121.0226 122.8389 116.522 120.6387 118.7818 120.705 120.5127 111.8365 111.2076 108.3438 108.6544 108.417 108.2807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 15 15 29 29 11 11 29 29 14 22 8 8 22 22 8 8 14 14 7 7 28 28 36 36 21 21 21 36 36 36 26 26 22 22 6 6 13 13 6 6 12 12 11 11 18 18 11 11 11 16 16 16 11 11 21 21 11 11 17 17 7 7 20 20 7 7 15 15 12 12 30 30 13 13 31 31 14 14 35 35 7 7 10 10 3 3 22 22 24 24 37 37 10 10 38 38 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 8 8 14 14 14 14 22 22 22 22 23 23 21 21 21 21 28 28 28 28 28 28 22 22 26 26 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 21 21 21 21 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 12 13 12 13 4 14 4 14 23 23 15 20 15 20 10 24 10 24 1 20 5 13 5 13 40 41 42 40 41 42 7 24 27 38 16 18 16 18 17 21 17 21 19 30 19 30 32 33 34 32 33 34 19 31 19 31 5 9 5 9 4 6 4 6 23 35 23 35 2 17 2 17 2 16 2 16 1 8 1 8 3 25 3 25 27 37 27 37 26 39 26 39 25 39 25 39 -65.9826 114.2364 132.7761 -47.0049 6.2502 -173.331 167.192 -12.3892 -0.5949 -175.881 -179.9993 0.7575 -5.3043 175.4525 -72.0236 106.153 113.5638 -68.2596 -179.9755 0.2031 1.7507 -178.2499 -179.5809 0.4186 67.7713 -53.9038 -172.7938 -110.9053 127.4195 8.5296 179.0922 0.9796 0.2736 -179.962 179.3246 -1.781 -0.8988 177.9956 -179.7223 3.4413 0.4958 -176.3406 0.5577 179.4878 -178.3827 0.5474 -148.7642 -28.3902 92.4323 30.1253 150.4993 -88.6782 0.266 -179.0489 177.129 -2.1859 50.991 -129.0084 -125.8789 54.1217 -15.028 164.567 164.0013 -16.4037 -0.5707 178.4184 -179.7103 -0.7212 179.3805 0.1997 0.4616 -178.7192 -179.7967 -0.6143 -0.4811 178.7013 -179.5709 0.2384 1.44 -178.7507 1.0262 -179.5766 179.0733 -1.5295 -179.7969 -0.1199 0.8034 -179.5196 0.3354 -179.9176 -179.3405 0.4065 -0.9252 179.3273 179.3198 -0.4277 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 772 A 742 A 1212 772 3407.4582000303 42 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= 742 RedAO= T EigKep= 1.14D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.72D-07 NBFU= 738 Berny optimization. local minimum Step number 25 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00204 0.00449 0.01036 0.01176 0.01470 0.01574 0.01698 0.01759 0.01880 0.02013 0.02043 0.02114 0.02153 0.02228 0.02261 0.02280 0.02285 0.02291 0.02297 0.02305 0.02317 0.02321 0.02347 0.02413 0.02450 0.02585 0.02640 0.02761 0.02904 0.03499 0.04138 0.04873 0.05121 0.07240 0.07309 0.07393 0.07682 0.07967 0.15086 0.15556 0.15705 0.15947 0.15977 0.15989 0.15998 0.16000 0.16015 0.16017 0.16027 0.16082 0.16138 0.16465 0.20262 0.20917 0.22003 0.22164 0.22482 0.23448 0.23639 0.23915 0.24430 0.24620 0.24790 0.24936 0.24985 0.24994 0.25025 0.25117 0.25354 0.25622 0.26356 0.26917 0.28218 0.29616 0.31954 0.33021 0.33296 0.33622 0.34520 0.34809 0.34880 0.34926 0.35020 0.35042 0.35405 0.35711 0.35735 0.35783 0.35843 0.35932 0.35961 0.36442 0.38820 0.40288 0.42597 0.43124 0.43984 0.45069 0.45349 0.45691 0.46044 0.46292 0.46454 0.47311 0.47827 0.48405 0.48528 0.49493 0.50195 0.52806 0.55386 0.56755 0.58253 0.59282 0.61061 0.62567 0.64480 0.89816 0.94653 -5.16374249e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 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 3.57255 3.33514 3.31248 2.32823 2.35337 2.68823 2.56404 1.91753 2.56144 2.58621 2.70258 2.50302 2.53161 2.75503 1.90862 2.50631 2.52872 2.65293 2.65980 2.64352 2.84227 2.63650 2.83973 2.80432 2.61106 2.62033 2.04628 2.62288 2.04464 2.06133 2.06365 2.06620 2.65649 2.03524 2.64002 2.62578 2.62576 2.04540 2.62853 2.04753 2.04556 2.06322 2.06474 2.05611 2.14692 2.01815 2.04391 1.95344 2.08154 2.24372 1.82018 2.12597 2.07989 2.07544 2.06211 2.09786 2.07588 2.10940 2.06533 2.13033 2.08747 2.09311 2.09849 2.09135 2.12705 1.86629 2.28898 2.17156 2.11730 1.99432 2.10029 2.08494 2.09778 2.07330 2.10681 2.10303 1.92852 1.94374 1.93095 1.89846 1.88884 1.87148 2.08061 2.07762 2.12489 1.81149 2.22622 2.24504 2.13375 2.11431 2.03513 2.02850 2.10790 2.14655 2.10172 2.20819 1.97326 2.12277 2.08748 2.07293 2.06490 2.09937 2.11887 2.14631 2.02981 2.10705 2.07322 2.10705 2.10291 1.93219 1.93586 1.89226 1.89282 1.90617 1.90424 -1.15753 1.99364 2.40091 -0.73111 0.07986 -3.06298 2.79892 -0.34393 -0.01459 -3.06317 3.11261 0.01097 -0.13278 3.04876 -1.17818 1.94059 2.07382 -1.09059 -3.12525 0.01289 -0.00035 -3.13972 -3.07538 0.06843 1.05897 -1.04315 -3.13360 -2.14902 2.03205 -0.05840 3.12996 0.01174 0.01192 -3.13701 -3.13709 -0.00723 -0.00526 3.12460 3.12905 0.01122 -0.00290 -3.12073 0.00705 3.12937 -3.12311 -0.00079 -2.74123 -0.62920 1.45044 0.38849 2.50052 -1.70302 0.00923 -3.12249 3.12715 -0.00457 0.76546 -2.37832 -2.35239 0.78701 -0.49542 2.64739 2.59541 -0.54497 -0.00267 3.10930 -3.09921 0.01276 3.12885 -0.00069 0.00668 -3.12287 -3.13711 -0.00755 -0.00537 3.12420 3.13131 -0.00658 0.01977 -3.11811 -0.00672 3.13902 3.11047 -0.02698 -3.11933 0.01143 0.01820 -3.13423 0.00349 3.13979 -3.12714 0.00916 -0.01952 3.12735 3.12972 -0.00659 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00002 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00005 0.00003 0.00007 0.00008 0.00003 0.00004 -0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00005 -0.00004 -0.00000 -0.00005 0.00007 -0.00000 -0.00003 0.00003 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00002 0.00003 -0.00000 -0.00001 0.00002 -0.00003 -0.00001 0.00004 -0.00001 0.00003 -0.00002 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3.31249 2.32822 2.35337 2.68825 2.56405 1.91754 2.56147 2.58620 2.70255 2.50300 2.53161 2.75504 1.90862 2.50632 2.52871 2.65292 2.65981 2.64353 2.84226 2.63651 2.83973 2.80433 2.61105 2.62031 2.04627 2.62287 2.04463 2.06133 2.06365 2.06620 2.65649 2.03525 2.64001 2.62578 2.62576 2.04539 2.62853 2.04753 2.04555 2.06323 2.06475 2.05611 2.14690 2.01809 2.04388 1.95344 2.08149 2.24380 1.82017 2.12594 2.07992 2.07546 2.06211 2.09787 2.07587 2.10941 2.06533 2.13033 2.08746 2.09309 2.09850 2.09135 2.12707 1.86629 2.28896 2.17158 2.11731 1.99430 2.10027 2.08495 2.09780 2.07330 2.10682 2.10302 1.92852 1.94375 1.93093 1.89846 1.88883 1.87149 2.08061 2.07760 2.12491 1.81149 2.22621 2.24505 2.13372 2.11429 2.03517 2.02849 2.10793 2.14653 2.10172 2.20819 1.97327 2.12278 2.08746 2.07294 2.06490 2.09936 2.11887 2.14631 2.02981 2.10704 2.07321 2.10705 2.10291 1.93220 1.93585 1.89225 1.89281 1.90618 1.90424 -1.15765 1.99350 2.40109 -0.73094 0.08020 -3.06272 2.79893 -0.34399 -0.01448 -3.06322 3.11259 0.01087 -0.13263 3.04883 -1.17792 1.94081 2.07389 -1.09056 -3.12533 0.01282 -0.00017 -3.13958 -3.07545 0.06832 1.05925 -1.04285 -3.13330 -2.14849 2.03260 -0.05785 3.12989 0.01170 0.01192 -3.13700 -3.13710 -0.00722 -0.00525 3.12463 3.12904 0.01124 -0.00293 -3.12073 0.00706 3.12938 -3.12311 -0.00080 -2.74097 -0.62893 1.45073 0.38876 2.50081 -1.70272 0.00925 -3.12246 3.12714 -0.00457 0.76542 -2.37833 -2.35240 0.78703 -0.49551 2.64736 2.59543 -0.54489 -0.00262 3.10933 -3.09925 0.01270 3.12882 -0.00071 0.00665 -3.12288 -3.13710 -0.00754 -0.00536 3.12419 3.13133 -0.00657 0.01982 -3.11808 -0.00665 3.13911 3.11050 -0.02693 -3.11934 0.01142 0.01818 -3.13425 0.00348 3.13977 -3.12715 0.00914 -0.01950 3.12739 3.12974 -0.00656 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001747 0.000347 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.998608e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 20 22 24 25 25 26 26 27 28 28 28 23 19 24 15 21 11 15 29 8 14 22 23 21 28 36 22 26 12 13 16 18 17 21 15 20 19 30 19 31 32 33 34 23 35 24 25 27 37 27 38 39 40 41 42 1.8905 1.7649 1.7529 1.232 1.2454 1.4225 1.3568 1.0147 1.3555 1.3686 1.4301 1.3245 1.3397 1.4579 1.01 1.3263 1.3381 1.4039 1.4075 1.3989 1.5041 1.3952 1.5027 1.484 1.3817 1.3866 1.0828 1.388 1.082 1.0908 1.092 1.0934 1.4058 1.077 1.397 1.3895 1.3895 1.0824 1.391 1.0835 1.0825 1.0918 1.0926 1.088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 8 8 14 7 21 21 28 22 6 6 12 11 11 16 11 11 17 7 7 15 4 4 6 12 12 19 13 13 19 12 12 12 32 32 33 2 2 16 14 14 23 5 5 9 7 7 10 1 1 8 3 3 22 24 24 27 10 10 27 25 25 26 9 9 9 40 40 41 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 28 28 28 15 29 29 14 22 22 23 28 36 36 26 12 13 13 16 18 18 17 21 21 15 20 20 6 14 14 19 30 30 19 31 31 32 33 34 33 34 34 16 17 17 23 35 35 9 13 13 10 24 24 8 20 20 22 25 25 27 37 37 27 38 38 26 39 39 40 41 42 41 42 42 123.0095 115.6312 117.1076 111.9238 119.2634 128.556 104.2886 121.8092 119.169 118.9142 118.1499 120.1988 118.9394 120.8596 118.3346 122.0587 119.6034 119.9262 120.2345 119.8254 121.8712 106.9304 131.1491 124.4214 121.3125 114.266 120.338 119.4585 120.1942 118.7916 120.7114 120.4945 110.4959 111.3682 110.635 108.7738 108.2227 107.2278 119.2102 119.039 121.7472 103.7909 127.553 128.6313 122.2549 121.1408 116.6042 116.2246 120.7736 122.988 120.4198 126.5202 113.0597 121.6258 119.6037 118.7701 118.3101 120.2849 121.4021 122.9744 116.2994 120.7249 118.7866 120.7249 120.4879 110.7061 110.9165 108.4184 108.4506 109.2156 109.1047 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 15 15 29 29 11 11 29 29 14 22 8 8 22 22 8 8 14 14 7 7 28 28 36 36 21 21 21 36 36 36 26 26 22 22 6 6 13 13 6 6 12 12 11 11 18 18 11 11 11 16 16 16 11 11 21 21 11 11 17 17 7 7 20 20 7 7 15 15 12 12 30 30 13 13 31 31 14 14 35 35 7 7 10 10 3 3 22 22 24 24 37 37 10 10 38 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 8 8 14 14 14 14 22 22 22 22 23 23 21 21 21 21 28 28 28 28 28 28 22 22 26 26 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 21 21 21 21 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 12 13 12 13 4 14 4 14 23 23 15 20 15 20 10 24 10 24 1 20 5 13 5 13 40 41 42 40 41 42 7 24 27 38 16 18 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0524710511 PCM SMD-Coulomb. 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0.000000 8.157290 9.153445 2.862638 4.673021 6.452665 5.958582 4.601960 5.500257 5.661188 3.872404 6.367989 7.147944 6.395994 5.291776 5.124587 7.857102 7.198353 7.600715 7.870470 6.485833 6.031853 3.385641 6.518122 2.149223 1.082377 3.387233 2.160898 5.787222 6.288938 8.615070 7.524382 8.588777 7.794960 7.003001 7.370098 5.561700 0.000000 7.521569 11.170244 5.553245 5.053050 8.852530 7.082868 4.402405 4.919939 8.884931 2.061406 7.833445 8.128156 8.585095 5.483048 5.751059 9.115477 9.530777 7.744447 9.752298 6.494611 8.679690 3.248934 6.127622 3.801270 3.383790 1.083508 2.156100 9.324928 7.618151 9.552365 10.240617 8.581178 7.748158 6.826333 7.494891 8.885859 4.299459 0.000000 8.770826 10.558489 4.875118 5.396620 8.476746 7.290452 5.231692 5.995816 7.912104 3.368239 7.778324 8.237242 8.148737 6.194299 6.150258 8.996582 8.927667 8.286557 9.306912 7.396264 8.082302 3.802687 7.212560 3.377395 2.153910 2.152740 1.082461 8.210433 7.799002 9.542879 9.424079 9.175990 8.496240 7.434594 8.379884 7.751229 2.506527 2.493740 0.000000 8.824523 7.101896 4.767242 6.789341 2.811583 5.409935 7.139846 7.794133 2.107873 8.658487 5.298072 6.579060 4.173149 6.560068 6.154903 6.887240 4.676938 7.839561 6.064707 6.917742 2.775436 7.364359 7.656726 6.476063 7.180758 9.168103 8.548258 1.091810 4.898094 7.952578 4.242686 8.664798 7.839341 8.199108 6.930688 2.872468 6.820779 10.246468 9.236007 0.000000 7.810093 7.577980 3.124270 5.750305 2.803447 4.818703 5.768480 6.430683 2.111077 7.107066 5.008850 6.352309 4.174681 5.447704 5.200211 6.898194 4.996155 7.444744 6.314402 5.971797 2.773284 5.827546 6.522280 4.847365 5.522945 7.553201 6.902225 1.092614 4.402777 7.969574 4.842861 8.398120 7.418487 7.591830 6.242167 2.843374 5.177815 8.635900 7.597030 1.772270 0.000000 9.549292 7.060134 4.420570 6.681082 3.831761 5.857609 7.233385 8.037867 2.076460 8.311270 5.633276 6.822347 4.491499 6.875694 6.339978 7.024710 4.829701 8.107904 6.149509 7.531153 3.316811 7.106525 8.184098 5.979816 6.360010 8.568265 7.725735 1.088045 5.604533 8.053814 4.336668 8.958453 8.286714 8.270517 7.753427 2.295474 5.781211 9.627969 8.251172 1.777033 1.776467 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.873,-2.4771,.2472;6.7671,-.4198,-.8409;-.7104,1.7517,1.6971;.2704,.7552,-1.6374;1.5047,-1.3784,2.3305;.8671,-1.0677,-.3845;-2.3927,.484,-.5215;-3.6191,-.0146,-.2303;2.7596,.4515,2.781;-2.825,2.5081,-1.6154;2.2745,-.905,-.5125;2.8867,-1.0165,-1.7709;3.0375,-.6434,.6409;-1.4428,-.4993,-.583;-.029,-.2028,-.9229;4.2739,-.8548,-1.8511;4.4212,-.4951,.5412;2.1004,-1.3167,-3.0175;5.0164,-.5995,-.7083;-2.086,-1.6964,-.3331;2.3711,-.5534,1.9848;-2.216,1.9006,-.6059;-3.4254,-1.321,-.1295;-1.4625,2.5852,.3509;-1.3153,3.9613,.2268;-2.6966,3.8357,-1.7233;-1.9451,4.5983,-.8353;2.1896,.6441,4.1089;.5593,-1.6164,.4117;4.7663,-.9484,-2.8109;5.0221,-.3113,1.422;2.746,-1.7535,-3.7804;1.2799,-2.0079,-2.8136;1.66,-.4025,-3.4247;-1.6564,-2.684,-.3284;3.4237,1.1276,2.4318;-.7311,4.5151,.9504;-3.2099,4.3016,-2.5561;-1.8579,5.669,-.9683;2.3804,-.2256,4.7408;1.1097,.7994,4.0511;2.652,1.5209,4.5576; 0.1830124 0.0738999 0.0674115 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= 742 742 742 742 742 MxSgAt= 42 MxSgA2= 42. 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= 742 RedAO= T EigKep= 1.12D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.64D-07 NBFU= 738 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 2.11080409e+00 1.46246837e+00 1.69271859e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 35 17 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012432860 -0.006882692 0.004439729 0.015234846 0.000902937 0.001070476 0.003944957 -0.000365343 0.014889362 0.008491352 0.010950510 -0.011986707 -0.013374674 -0.012738716 0.005733791 -0.001838123 -0.005501368 0.003150326 0.008461377 0.006052909 -0.005009731 -0.018414492 0.007488692 -0.002104084 0.002225309 0.005585723 0.001247415 -0.005142420 -0.008625046 -0.007535458 0.003167746 -0.000623758 0.000189674 -0.000144448 -0.000854715 -0.002622220 -0.000507712 -0.000835665 0.002396389 0.008361927 -0.003315800 -0.000347009 -0.009598982 -0.006214103 0.005308904 0.002715429 -0.001106459 -0.004323307 0.002917877 0.001625329 0.004529781 -0.001273747 -0.002223028 -0.003494072 -0.008019214 -0.000227908 -0.000753653 0.000228562 -0.008085340 0.004482047 0.009569956 0.005431445 -0.008129748 0.002058101 0.002024785 0.003337868 0.004489756 -0.006929019 0.002883561 -0.001003338 0.002089384 -0.005565727 0.002118235 0.004942762 0.001344172 -0.000556905 0.005497406 -0.007590647 0.001052361 0.004462537 -0.001673461 -0.002939473 0.004179496 0.005952646 -0.000355675 0.000294810 0.002123181 0.000669000 -0.000096876 -0.000257847 0.000018074 0.000193988 0.000309980 0.001465016 -0.001067655 -0.000613355 -0.001813296 0.000158800 0.000945775 -0.001142597 0.002258818 -0.000245497 0.000065800 0.000174437 -0.000062564 0.001451971 0.000905945 -0.001245383 0.000479551 0.000311173 0.001008396 -0.000339751 0.000144508 -0.001369140 0.000167135 0.001202717 -0.000630224 0.000568845 -0.002308644 0.000723019 -0.001813257 -0.001179335 -0.001150977 0.000787781 0.002302358 0.000644319 0.018414492 0.005070388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4613.53660793417 -4613.53660925441 -0.000001320239 -4613.53660925943 -0.000000005024 -4613.53660926743 -0.000000007996 -4613.53660926790 -0.000000000469 -4613.53660926821 -0.000000000317 -4613.53660926820 0.000000000009 -4613.53660926819 0.000000000015 -4613.53660927 8 4.603667235381e+03 -1.774695989687e+04 5.130255015307e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548540997 LenY= 7547944241 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) PT116620.900S 2024-08-22T12:12:44.000 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 Br Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.043492 0.355593 0.290656 -0.321496 -0.449655 0.153485 0.685099 -0.039360 -0.093643 -0.139375 -0.244350 -0.095692 0.285576 0.140165 -0.239163 -0.602109 -0.641442 -0.413127 1.147780 -0.440768 -0.508770 -1.895584 -0.116474 1.079683 -0.272662 -0.138356 -0.040673 -0.304885 0.329700 0.182448 0.193785 0.174894 0.180960 0.199604 0.198034 0.337434 0.201551 0.176417 0.186272 0.184666 0.180123 0.177153 -0.00000 -482.84691 -101.57403 -101.56258 -62.49966 -56.32013 -56.31609 -56.31598 -19.12091 -19.10970 -14.42423 -14.36605 -14.36281 -14.35336 -14.34167 -10.31053 -10.29386 -10.28037 -10.26470 -10.26380 -10.24801 -10.24521 -10.23748 -10.22557 -10.21249 -10.21096 -10.20616 -10.19960 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2.04342 2.05705 2.06330 2.06669 2.07789 2.08600 2.09041 2.10101 2.11396 2.12305 2.12933 2.13876 2.14451 2.15809 2.16803 2.18219 2.19728 2.21030 2.22729 2.25217 2.26312 2.26480 2.27728 2.28877 2.31189 2.31683 2.32805 2.33425 2.35662 2.36473 2.37123 2.38224 2.39048 2.40497 2.42050 2.42243 2.42781 2.46374 2.46755 2.47356 2.49437 2.49894 2.51008 2.51422 2.52827 2.53853 2.54791 2.55530 2.56567 2.57151 2.57783 2.58412 2.59432 2.60070 2.61561 2.62296 2.63434 2.64844 2.65860 2.66775 2.66949 2.68052 2.69120 2.70523 2.70897 2.72022 2.72378 2.73103 2.73548 2.75410 2.76313 2.76566 2.77440 2.78117 2.79660 2.80482 2.81530 2.81803 2.82982 2.83329 2.83920 2.84729 2.85340 2.86405 2.87245 2.88351 2.89265 2.89968 2.90950 2.92018 2.93328 2.93854 2.94099 2.96013 2.97888 2.98639 2.99269 3.00219 3.02480 3.03057 3.03449 3.04516 3.05578 3.06511 3.08736 3.11902 3.12116 3.13923 3.16665 3.19567 3.20482 3.23590 3.24211 3.24718 3.26064 3.29814 3.32489 3.33733 3.35334 3.35871 3.36303 3.37420 3.38997 3.42229 3.45159 3.46782 3.47565 3.51337 3.54004 3.58957 3.60033 3.63017 3.64848 3.67432 3.68817 3.72104 3.76190 3.77371 3.78382 3.80886 3.81750 3.84032 3.85492 3.87881 3.93795 3.94530 3.95703 3.97856 4.00561 4.01302 4.01533 4.03151 4.04927 4.08666 4.11554 4.13821 4.14904 4.21445 4.22529 4.26997 4.29271 4.35339 4.37037 4.38386 4.47599 4.56581 4.60622 4.84064 4.85014 4.86764 4.95520 5.02842 5.10505 5.13147 5.16139 5.25511 5.26181 5.33681 5.40755 5.79446 5.82006 6.75537 7.54825 7.61440 7.75156 9.77646 9.91051 23.54640 23.60933 23.71950 23.85769 23.88007 23.89429 23.90358 23.92055 23.93371 23.94566 23.97173 23.98824 24.02725 24.02965 24.07749 24.12416 24.13409 24.14440 25.83053 26.12352 26.14386 26.40885 26.60381 26.85210 35.52520 35.55128 35.60418 35.65887 35.67563 48.00678 50.01879 50.03056 215.76831 215.92911 289.74490 289.80984 289.970981020 .81771 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 Br Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.046236 0.368966 0.362161 -0.310118 -0.447875 0.191571 0.757142 -0.097902 -0.068998 -0.117276 -0.320864 -0.096692 0.420900 0.121077 -0.299444 -0.797660 -0.569363 -0.420674 1.156407 -0.636351 -0.532415 -1.838102 -0.014233 1.030171 -0.264007 -0.109687 -0.067439 -0.285663 0.342571 0.185238 0.195285 0.174783 0.184463 0.199910 0.200663 0.333546 0.204919 0.181116 0.189229 0.184139 0.178295 0.178444 -0.00000 2.53269386e+00 1.98873051e+00 1.07896191e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4375 5.0548 2.7424 8.6321 -207.7255 -155.5690 -177.7329 0.0636 8.5914 15.5583 -27.3830 24.7735 2.6096 0.0636 8.5914 15.5583 -64.6512 103.2174 57.4113 -105.7822 5.2342 61.6337 30.6821 4.5130 -19.8657 48.7108 -13476.8792 -3176.8566 -2652.7636 543.2170 137.5083 136.5475 -117.6265 52.0451 124.9416 -2668.6756 -2368.0023 -1119.6242 42.2744 83.5275 131.1124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4613.5366093 6.398E-9 4.888E-6 -21.8639791,22.8977815,-1.0338023,2.0262684,2.925141,6.2428015 C01 [X(C18H14Br1Cl2N5O2)] 2.4682488 2.114057 0.9860308 0.000002387 0.000001852 0.000006214 0.000006916 0.000000350 -0.000003668 0.000002290 0.000000291 0.000000836 -0.000004489 -0.000008295 0.000000716 0.000003470 0.000005776 -0.000001462 -0.000007680 -0.000007642 -0.000009448 0.000020178 0.000005410 0.000013633 -0.000013088 -0.000007064 0.000000255 0.000004585 0.000005427 0.000000355 -0.000001453 0.000006867 -0.000001575 0.000010858 -0.000000133 -0.000001617 -0.000004089 0.000000221 0.000000602 -0.000006239 0.000001346 -0.000000903 -0.000012044 0.000000196 -0.000005535 0.000007739 0.000010472 0.000005754 0.000004668 0.000000186 -0.000002740 0.000006512 0.000001136 -0.000004005 -0.000002857 -0.000000794 0.000001593 -0.000013902 -0.000000606 -0.000005229 0.000001133 -0.000000438 0.000005252 0.000005187 -0.000006232 0.000001455 -0.000007671 -0.000010104 0.000007258 0.000000551 0.000008930 0.000000160 -0.000001645 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AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9064,-2.2172,-.0608;6.8786,-.8882,.4469;-.7241,2.1028,1.0156;.7056,.257,-1.7453;1.1139,-.833,2.7785;.9506,-1.2045,.0019;-2.116,.3669,-1.0841;-3.4077,-.0004,-.9;2.4149,1.0091,2.9794;-2.2097,2.0581,-2.7002;2.3684,-1.126,.0878;3.1663,-1.5749,-.9765;2.952,-.604,1.2574;-1.2464,-.6302,-.7339;.2222,-.4767,-.8816;4.5563,-1.4846,-.8483;4.3408,-.5315,1.3697;2.5719,-2.1572,-2.2295;5.121,-.9706,.3091;-2.0109,-1.7021,-.3148;2.0853,-.1523,2.3989;-1.8205,1.7086,-1.4814;-3.333,-1.2435,-.4489;-1.1823,2.5895,-.6048;-.9124,3.8828,-1.0352;-1.9648,3.3093,-3.1066;-1.3113,4.2481,-2.3151;1.6535,1.5527,4.0975;.4769,-1.5215,.8414;5.1893,-1.836,-1.6535;4.8031,-.1489,2.2699;3.2976,-2.7952,-2.7357;1.679,-2.7463,-2.0098;2.2744,-1.3633,-2.9199;-1.6642,-2.6693,.008;3.1765,1.5517,2.5975;-.4128,4.5835,-.3787;-2.2992,3.5638,-4.1052;-1.1224,5.246,-2.6896;1.6724,.8671,4.9471;.6122,1.7234,3.8141;2.1024,2.4993,4.3912; Gaussian 16 GINC-GUADALIX ALCAMI Optimization Chlorantraniliprole CONF25 water EM64L-G16RevC.01 120 C1[X(C18H14BrCl2N5O2)] 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9064,-2.2172,-.0608;6.8786,-.8882,.4469;-.7241,2.1028,1.0156;.7056,.257,-1.7453;1.1139,-.833,2.7785;.9506,-1.2045,.0019;-2.116,.3669,-1.0841;-3.4077,-.0004,-.9;2.4149,1.0091,2.9794;-2.2097,2.0581,-2.7002;2.3684,-1.126,.0878;3.1663,-1.5749,-.9765;2.952,-.604,1.2574;-1.2464,-.6302,-.7339;.2222,-.4767,-.8816;4.5563,-1.4846,-.8483;4.3408,-.5315,1.3697;2.5719,-2.1572,-2.2295;5.121,-.9706,.3091;-2.0109,-1.7021,-.3148;2.0853,-.1523,2.3989;-1.8205,1.7086,-1.4814;-3.333,-1.2435,-.4489;-1.1823,2.5895,-.6048;-.9124,3.8828,-1.0352;-1.9648,3.3093,-3.1066;-1.3113,4.2481,-2.3151;1.6535,1.5527,4.0975;.4769,-1.5215,.8414;5.1893,-1.836,-1.6535;4.8031,-.1489,2.2699;3.2976,-2.7952,-2.7357;1.679,-2.7463,-2.0098;2.2744,-1.3633,-2.9199;-1.6642,-2.6693,.008;3.1765,1.5517,2.5975;-.4128,4.5835,-.3787;-2.2992,3.5638,-4.1052;-1.1224,5.246,-2.6896;1.6724,.8671,4.9471;.6122,1.7234,3.8141;2.1024,2.4993,4.3912; Optimization Chlorantraniliprole CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 79 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 6 6 7 7 7 8 9 9 9 10 10 11 11 12 12 13 13 14 14 16 16 17 17 18 18 18 20 20 22 24 25 25 26 26 27 28 28 28 23 19 24 15 21 11 15 29 8 14 22 23 21 28 36 22 26 12 13 16 18 17 21 15 20 19 30 19 31 32 33 34 23 35 24 25 27 37 27 38 39 40 41 42 1.8905 1.7649 1.7529 1.232 1.2454 1.4225 1.3568 1.0147 1.3555 1.3686 1.4301 1.3245 1.3397 1.4579 1.01 1.3263 1.3381 1.4039 1.4075 1.3989 1.5041 1.3952 1.5027 1.484 1.3817 1.3866 1.0828 1.388 1.082 1.0908 1.092 1.0934 1.4058 1.077 1.397 1.3895 1.3895 1.0824 1.391 1.0835 1.0825 1.0918 1.0926 1.088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 15 8 8 14 7 21 21 28 22 6 6 12 11 11 16 11 11 17 7 7 15 4 4 6 12 12 19 13 13 19 12 12 12 32 32 33 2 2 16 14 14 23 5 5 9 7 7 10 1 1 8 3 3 22 24 24 27 10 10 27 25 25 26 9 9 9 40 40 41 6 6 6 7 7 7 8 9 9 9 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 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 28 28 28 15 29 29 14 22 22 23 28 36 36 26 12 13 13 16 18 18 17 21 21 15 20 20 6 14 14 19 30 30 19 31 31 32 33 34 33 34 34 16 17 17 23 35 35 9 13 13 10 24 24 8 20 20 22 25 25 27 37 37 27 38 38 26 39 39 40 41 42 41 42 42 123.0095 115.6312 117.1076 111.9238 119.2634 128.556 104.2886 121.8092 119.169 118.9142 118.1499 120.1988 118.9394 120.8596 118.3346 122.0587 119.6034 119.9262 120.2345 119.8254 121.8712 106.9304 131.1491 124.4214 121.3125 114.266 120.338 119.4585 120.1942 118.7916 120.7114 120.4945 110.4959 111.3682 110.635 108.7738 108.2227 107.2278 119.2102 119.039 121.7472 103.7909 127.553 128.6313 122.2549 121.1408 116.6042 116.2246 120.7736 122.988 120.4198 126.5202 113.0597 121.6258 119.6037 118.7701 118.3101 120.2849 121.4021 122.9744 116.2994 120.7249 118.7866 120.7249 120.4879 110.7061 110.9165 108.4184 108.4506 109.2156 109.1047 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 15 15 29 29 11 11 29 29 14 22 8 8 22 22 8 8 14 14 7 7 28 28 36 36 21 21 21 36 36 36 26 26 22 22 6 6 13 13 6 6 12 12 11 11 18 18 11 11 11 16 16 16 11 11 21 21 11 11 17 17 7 7 20 20 7 7 15 15 12 12 30 30 13 13 31 31 14 14 35 35 7 7 10 10 3 3 22 22 24 24 37 37 10 10 38 38 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 8 8 14 14 14 14 22 22 22 22 23 23 21 21 21 21 28 28 28 28 28 28 22 22 26 26 12 12 12 12 13 13 13 13 16 16 16 16 18 18 18 18 18 18 17 17 17 17 21 21 21 21 15 15 15 15 20 20 20 20 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 27 27 27 27 27 27 27 27 12 13 12 13 4 14 4 14 23 23 15 20 15 20 10 24 10 24 1 20 5 13 5 13 40 41 42 40 41 42 7 24 27 38 16 18 16 18 17 21 17 21 19 30 19 30 32 33 34 32 33 34 19 31 19 31 5 9 5 9 4 6 4 6 23 35 23 35 2 17 2 17 2 16 2 16 1 8 1 8 3 25 3 25 27 37 27 37 26 39 26 39 25 39 25 39 -66.3213 114.2273 137.5617 -41.8896 4.5759 -175.4961 160.3662 -19.7057 -0.836 -175.5065 178.3396 0.6285 -7.608 174.681 -67.505 111.1876 118.821 -62.4863 -179.0635 0.7386 -0.0198 -179.8926 -176.2064 3.9207 60.6744 -59.7682 -179.5421 -123.1295 116.4279 -3.3461 179.3336 0.6728 0.6827 -179.7373 -179.7421 -0.414 -0.3014 179.0267 179.2812 0.6428 -0.1664 -178.8048 0.4041 179.2997 -178.9409 -0.0453 -157.0612 -36.0506 83.1043 22.2586 143.2692 -97.5759 0.5287 -178.9057 179.1727 -0.2617 43.8577 -136.268 -134.7821 45.0922 -28.3853 151.6842 148.7062 -31.2243 -0.1531 178.1497 -177.5715 0.7314 179.2701 -0.0396 0.3827 -178.9271 -179.7433 -0.4324 -0.3076 179.0033 179.4106 -0.3771 1.133 -178.6547 -0.3851 179.8527 178.2167 -1.5456 -178.7246 0.6548 1.0425 -179.5781 0.2002 179.8967 -179.1719 0.5246 -1.1185 179.1842 179.3195 -0.3777 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00124 0.00390 0.00500 0.00524 0.00677 0.00894 0.00978 0.01239 0.01359 0.01493 0.01643 0.01725 0.01749 0.01808 0.01937 0.01996 0.02171 0.02321 0.02437 0.02487 0.02626 0.02719 0.02754 0.02805 0.02907 0.02966 0.03005 0.03191 0.03755 0.03962 0.04857 0.05276 0.05309 0.05549 0.05717 0.05902 0.05983 0.07171 0.09751 0.10768 0.11825 0.11887 0.12059 0.12200 0.12479 0.12627 0.12981 0.13053 0.14458 0.14793 0.15184 0.15667 0.15718 0.16012 0.16811 0.17582 0.17811 0.18096 0.18526 0.18748 0.18926 0.19437 0.19866 0.20232 0.20360 0.20563 0.21514 0.21678 0.21861 0.22651 0.23155 0.23763 0.24254 0.24607 0.25631 0.25946 0.27265 0.28230 0.31084 0.31316 0.32932 0.33330 0.33370 0.33663 0.33863 0.34517 0.34726 0.34924 0.35404 0.36062 0.36142 0.36165 0.36301 0.36354 0.36527 0.36634 0.37331 0.37771 0.38626 0.40642 0.42869 0.44030 0.44639 0.44703 0.45547 0.45894 0.46425 0.46540 0.47101 0.47850 0.48701 0.50241 0.50955 0.51430 0.54663 0.56163 0.58757 0.70749 0.74741 Angle between quadratic step and forces= 77.56 degrees. 1 2 0.00070414 0.00000017 0.00000010 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 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 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 3.57255 3.33514 3.31248 2.32823 2.35337 2.68823 2.56404 1.91753 2.56144 2.58621 2.70258 2.50302 2.53161 2.75503 1.90862 2.50631 2.52872 2.65293 2.65980 2.64352 2.84227 2.63650 2.83973 2.80432 2.61106 2.62033 2.04628 2.62288 2.04464 2.06133 2.06365 2.06620 2.65649 2.03524 2.64002 2.62578 2.62576 2.04540 2.62853 2.04753 2.04556 2.06322 2.06474 2.05611 2.14692 2.01815 2.04391 1.95344 2.08154 2.24372 1.82018 2.12597 2.07989 2.07544 2.06211 2.09786 2.07588 2.10940 2.06533 2.13033 2.08747 2.09311 2.09849 2.09135 2.12705 1.86629 2.28898 2.17156 2.11730 1.99432 2.10029 2.08494 2.09778 2.07330 2.10681 2.10303 1.92852 1.94374 1.93095 1.89846 1.88884 1.87148 2.08061 2.07762 2.12489 1.81149 2.22622 2.24504 2.13375 2.11431 2.03513 2.02850 2.10790 2.14655 2.10172 2.20819 1.97326 2.12277 2.08748 2.07293 2.06490 2.09937 2.11887 2.14631 2.02981 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3.31248 2.32821 2.35338 2.68825 2.56406 1.91754 2.56148 2.58619 2.70254 2.50300 2.53161 2.75504 1.90862 2.50633 2.52870 2.65291 2.65982 2.64353 2.84226 2.63650 2.83973 2.80435 2.61105 2.62031 2.04627 2.62287 2.04463 2.06134 2.06364 2.06620 2.65650 2.03525 2.64001 2.62578 2.62576 2.04539 2.62853 2.04754 2.04555 2.06323 2.06475 2.05611 2.14690 2.01806 2.04386 1.95344 2.08149 2.24381 1.82017 2.12592 2.07992 2.07546 2.06212 2.09788 2.07586 2.10941 2.06533 2.13034 2.08745 2.09309 2.09851 2.09135 2.12707 1.86630 2.28896 2.17158 2.11731 1.99430 2.10028 2.08495 2.09780 2.07330 2.10682 2.10302 1.92851 1.94376 1.93093 1.89846 1.88882 1.87149 2.08061 2.07760 2.12491 1.81149 2.22621 2.24506 2.13371 2.11429 2.03518 2.02849 2.10793 2.14653 2.10171 2.20819 1.97328 2.12278 2.08747 2.07294 2.06491 2.09937 2.11886 2.14631 2.02981 2.10704 2.07321 2.10705 2.10291 1.93221 1.93583 1.89226 1.89281 1.90618 1.90425 -1.15759 1.99355 2.40128 -0.73076 0.08035 -3.06256 2.79895 -0.34396 -0.01450 -3.06343 3.11260 0.01088 -0.13242 3.04905 -1.17784 1.94093 2.07376 -1.09066 -3.12534 0.01284 -0.00038 -3.13980 -3.07530 0.06847 1.05981 -1.04229 -3.13274 -2.14829 2.03280 -0.05765 3.12991 0.01170 0.01192 -3.13701 -3.13713 -0.00725 -0.00528 3.12461 3.12907 0.01128 -0.00290 -3.12070 0.00707 3.12939 -3.12311 -0.00079 -2.74067 -0.62863 1.45104 0.38906 2.50111 -1.70240 0.00924 -3.12247 3.12713 -0.00457 0.76530 -2.37843 -2.35251 0.78693 -0.49547 2.64739 2.59546 -0.54486 -0.00262 3.10934 -3.09924 0.01271 3.12883 -0.00069 0.00666 -3.12287 -3.13711 -0.00756 -0.00538 3.12417 3.13134 -0.00658 0.01983 -3.11810 -0.00666 3.13908 3.11052 -0.02693 -3.11936 0.01140 0.01818 -3.13425 0.00348 3.13976 -3.12715 0.00913 -0.01950 3.12739 3.12975 -0.00655 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.003377 0.000704 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.022793e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 772 A 742 A 742 1212 772 121 121 3399.5464693214 42 42 42 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 -0.0537709425 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 11.870502 0.000000 6.108345 8.189662 0.000000 6.360303 6.650011 3.615794 0.000000 6.798657 6.218565 3.886524 4.671171 0.000000 5.944213 5.953046 3.843266 2.291039 2.806102 0.000000 3.938319 9.209891 3.059333 2.900181 5.176097 3.612897 0.000000 2.804321 10.412030 3.910834 4.207197 5.888121 4.610698 1.355456 0.000000 8.558824 5.471536 3.860871 5.080426 2.264149 3.988744 6.119985 7.069111 0.000000 5.702270 10.058911 4.001990 3.557372 7.029991 5.285219 2.341082 2.985498 7.399010 0.000000 7.357644 4.530694 4.566162 2.835126 2.983191 1.422549 4.869522 5.967116 3.594793 6.234625 0.000000 8.149740 4.034721 5.712198 3.162544 4.343115 2.450216 5.628920 6.760347 4.784479 6.713483 1.403869 0.000000 8.129818 4.019418 4.571548 3.847586 2.396800 2.437711 5.666579 6.742760 2.419909 7.027970 1.407507 2.445200 0.000000 4.045593 8.214395 3.286713 2.370768 4.236644 2.387094 1.368566 2.257316 5.466376 3.467125 3.740045 4.519198 4.646778 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4.192773 5.131306 5.689619 5.460348 6.215403 7.184015 7.151891 7.612898 7.468742 3.327879 3.643876 5.901128 1.774585 0.000000 7.776022 5.723563 6.040885 2.542764 5.839441 3.211576 5.063508 6.182527 6.359977 5.644552 3.018459 2.148675 4.299429 4.208562 3.025190 3.084341 4.833421 1.093387 4.322464 5.026450 5.458108 5.317302 6.128867 5.738632 6.420962 6.311717 6.686556 7.624450 4.171701 3.213110 5.899444 1.769545 1.759351 0.000000 3.274233 8.737542 4.967109 4.153738 4.331996 2.997185 3.258098 3.314714 6.245007 5.475392 4.318595 5.049809 5.209246 2.209764 3.026161 6.390020 6.518018 4.818059 7.001135 1.077005 5.109839 4.626939 2.241985 5.316274 6.677104 6.747906 7.305598 6.749641 2.568368 7.101154 7.300416 5.671302 3.905746 5.078457 0.000000 9.306053 4.927877 4.245063 5.161534 3.158050 4.391818 6.555010 7.615293 1.009996 7.571823 3.757879 4.748616 2.548168 5.951482 4.994628 4.795476 2.683783 6.117275 3.921729 6.780658 2.033159 6.452279 7.711458 5.507321 5.945569 7.877674 7.179454 2.137626 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6.149509 7.531153 3.316811 7.106525 8.184098 5.979816 6.360010 8.568265 7.725735 1.088045 5.604533 8.053814 4.336668 8.958453 8.286714 8.270517 7.753427 2.295474 5.781211 9.627969 8.251172 1.777033 1.776467 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.873,-2.4771,.2472;6.7671,-.4198,-.8409;-.7104,1.7517,1.6971;.2704,.7552,-1.6374;1.5047,-1.3784,2.3305;.8671,-1.0677,-.3845;-2.3927,.484,-.5215;-3.6191,-.0146,-.2303;2.7596,.4515,2.781;-2.825,2.5081,-1.6154;2.2745,-.905,-.5125;2.8867,-1.0165,-1.7709;3.0375,-.6434,.6409;-1.4428,-.4993,-.583;-.029,-.2028,-.9229;4.2739,-.8548,-1.8511;4.4212,-.4951,.5412;2.1004,-1.3167,-3.0175;5.0164,-.5995,-.7083;-2.086,-1.6964,-.3331;2.3711,-.5534,1.9848;-2.216,1.9006,-.6059;-3.4254,-1.321,-.1295;-1.4625,2.5852,.3509;-1.3153,3.9613,.2268;-2.6966,3.8357,-1.7233;-1.9451,4.5983,-.8353;2.1896,.6441,4.1089;.5593,-1.6164,.4117;4.7663,-.9484,-2.8109;5.0221,-.3113,1.422;2.746,-1.7535,-3.7804;1.2799,-2.0079,-2.8136;1.66,-.4025,-3.4247;-1.6564,-2.684,-.3284;3.4237,1.1276,2.4318;-.7311,4.5151,.9504;-3.2099,4.3016,-2.5561;-1.8579,5.669,-.9683;2.3804,-.2256,4.7408;1.1097,.7994,4.0511;2.652,1.5209,4.5576; 0.1830124 0.0738999 0.0674115 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= 742 RedAO= T EigKep= 1.12D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.64D-07 NBFU= 738 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.53660926803 -4613.53660927 1 4.603667235232e+03 -1.774695989896e+04 5.130255017552e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548540997 LenY= 7547944241 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13035 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 7.47D-14 1.00D-09 XBig12= 3.69D+02 7.35D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 7.47D-14 1.00D-09 XBig12= 6.76D+01 9.86D-01. 126 vectors produced by pass 2 Test12= 7.47D-14 1.00D-09 XBig12= 5.63D-01 6.53D-02. 126 vectors produced by pass 3 Test12= 7.47D-14 1.00D-09 XBig12= 5.91D-03 7.28D-03. 126 vectors produced by pass 4 Test12= 7.47D-14 1.00D-09 XBig12= 2.95D-05 3.21D-04. 120 vectors produced by pass 5 Test12= 7.47D-14 1.00D-09 XBig12= 8.00D-08 1.43D-05. 70 vectors produced by pass 6 Test12= 7.47D-14 1.00D-09 XBig12= 1.41D-10 1.12D-06. 3 vectors produced by pass 7 Test12= 7.47D-14 1.00D-09 XBig12= 2.12D-13 5.46D-08. 2 vectors produced by pass 8 Test12= 7.47D-14 1.00D-09 XBig12= 3.70D-16 2.33D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 825 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 429.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 480.685 30.294 407.485 14.033 -15.073 399.665 504.551 36.905 444.464 20.196 -21.792 432.828 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54718.300S 2024-08-22T14:07:18.000 -482.84691 -101.57403 -101.56258 -62.49966 -56.32013 -56.31609 -56.31598 -19.12091 -19.10970 -14.42423 -14.36605 -14.36281 -14.35336 -14.34168 -10.31053 -10.29386 -10.28037 -10.26470 -10.26380 -10.24801 -10.24521 -10.23748 -10.22557 -10.21249 -10.21096 -10.20616 -10.19960 -10.19948 -10.19884 -10.19874 -10.19359 -10.16483 -9.48889 -9.47716 -8.70936 -7.25359 -7.24365 -7.24321 -7.24165 -7.23208 -7.23170 -6.54115 -6.52764 -6.52738 -2.65204 -2.64813 -2.64795 -2.63722 -2.63721 -1.09466 -1.06925 -1.05656 -0.98475 -0.96196 -0.93796 -0.90308 -0.90001 -0.88180 -0.85351 -0.82866 -0.81796 -0.80266 -0.80095 -0.75795 -0.75468 -0.72429 -0.70406 -0.67804 -0.66244 -0.65693 -0.64355 -0.62648 -0.60085 -0.59444 -0.58824 -0.58069 -0.54886 -0.53279 -0.52368 -0.51999 -0.51280 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2.69120 2.70523 2.70897 2.72022 2.72378 2.73103 2.73548 2.75410 2.76313 2.76566 2.77440 2.78117 2.79660 2.80482 2.81530 2.81803 2.82982 2.83329 2.83920 2.84729 2.85340 2.86405 2.87245 2.88351 2.89265 2.89968 2.90950 2.92018 2.93328 2.93854 2.94099 2.96013 2.97888 2.98639 2.99269 3.00219 3.02480 3.03057 3.03449 3.04516 3.05578 3.06511 3.08736 3.11902 3.12116 3.13923 3.16665 3.19567 3.20482 3.23590 3.24211 3.24718 3.26064 3.29814 3.32489 3.33733 3.35334 3.35871 3.36303 3.37420 3.38997 3.42229 3.45159 3.46782 3.47565 3.51337 3.54004 3.58957 3.60033 3.63017 3.64848 3.67432 3.68817 3.72104 3.76190 3.77371 3.78382 3.80886 3.81750 3.84032 3.85492 3.87881 3.93795 3.94530 3.95703 3.97856 4.00561 4.01302 4.01533 4.03151 4.04927 4.08666 4.11554 4.13821 4.14904 4.21445 4.22529 4.26997 4.29271 4.35339 4.37037 4.38386 4.47599 4.56581 4.60622 4.84064 4.85014 4.86764 4.95520 5.02842 5.10505 5.13147 5.16139 5.25511 5.26181 5.33681 5.40755 5.79446 5.82006 6.75537 7.54825 7.61440 7.75156 9.77646 9.91051 23.54640 23.60933 23.71950 23.85769 23.88007 23.89429 23.90358 23.92055 23.93371 23.94566 23.97173 23.98824 24.02725 24.02965 24.07749 24.12416 24.13409 24.14440 25.83053 26.12352 26.14386 26.40885 26.60381 26.85210 35.52520 35.55128 35.60418 35.65887 35.67563 48.00678 50.01879 50.03056 215.76831 215.92911 289.74490 289.80984 289.970981020 .81771 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 Br Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.046236 0.368966 0.362161 -0.310118 -0.447875 0.191571 0.757142 -0.097902 -0.068999 -0.117276 -0.320864 -0.096692 0.420900 0.121077 -0.299444 -0.797660 -0.569363 -0.420674 1.156407 -0.636351 -0.532415 -1.838102 -0.014233 1.030171 -0.264007 -0.109687 -0.067439 -0.285663 0.342571 0.185238 0.195285 0.174783 0.184463 0.199910 0.200663 0.333546 0.204919 0.181116 0.189229 0.184139 0.178295 0.178444 -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 Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C -0.046236 0.368966 0.362161 -0.310118 -0.447875 0.534143 0.757142 -0.097902 0.264547 -0.117276 -0.320864 -0.096692 0.420900 0.121077 -0.299444 -0.612422 -0.374078 0.138482 1.156407 -0.435688 -0.532415 -1.838102 -0.014233 1.030171 -0.059088 0.071429 0.121790 0.255216 0.00000 2.53269432e+00 1.98873098e+00 1.07896257e+00 4.80684862e+02 3.02937506e+01 4.07485267e+02 1.40327692e+01 -1.50725100e+01 3.99664933e+02 -4.4967 -0.0043 -0.0040 0.0052 0.9627 4.3506 13.4894 24.0002 31.5308 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8193 23.9412 31.4446 36.7895 44.5327 57.5294 70.1109 76.9342 90.4719 110.3565 112.9937 119.6551 127.5088 138.3496 147.3408 169.6619 183.8050 196.8294 213.7791 221.6233 250.6984 261.3061 275.9472 282.1908 316.9496 329.7535 338.5911 344.2725 373.3935 397.1378 402.2510 426.8540 447.9578 472.2015 483.2595 504.0560 519.7319 539.1971 556.6376 577.6542 581.4225 597.2761 621.6988 647.1473 666.5308 682.7510 719.3303 732.1768 763.0323 774.6510 779.0120 789.5183 810.3137 816.6241 837.4779 876.9172 891.2449 902.2360 912.0871 940.2436 968.9368 976.0972 1014.4024 1025.0403 1039.8628 1057.1372 1059.5172 1070.0498 1096.6969 1125.9238 1139.2495 1147.1453 1155.1923 1157.6896 1186.6036 1217.6490 1241.5655 1256.2947 1266.4981 1282.9245 1296.5627 1308.9212 1317.4681 1326.5676 1364.6289 1375.8339 1408.4660 1432.6382 1443.7052 1446.7550 1457.5027 1465.2209 1469.6780 1474.1967 1482.1066 1488.5512 1493.4238 1521.4541 1548.4544 1560.3647 1598.4225 1601.3968 1611.8616 1623.0984 1629.2134 1664.0609 3039.3248 3045.9332 3096.8840 3103.0149 3120.4982 3155.3612 3192.6796 3198.7549 3205.6874 3208.2206 3216.5744 3272.2094 3536.5767 3616.0043 7.1304 10.2722 10.2234 10.1120 3.5728 6.2087 7.2299 5.9260 4.8946 3.4139 1.4161 4.6302 4.8316 5.3813 1.5632 5.8181 11.5443 4.0032 8.6022 3.7119 4.9208 7.7809 8.4443 4.4264 6.7645 7.1243 7.5596 6.8587 5.1722 6.4557 6.2398 7.2567 7.5478 4.8592 2.3292 3.5627 2.5177 3.3255 2.9236 3.0869 2.5882 2.5048 4.4064 7.1079 5.7821 8.4116 6.2613 5.6083 4.7889 6.4038 4.2603 6.2896 5.9644 1.3161 1.7316 6.4309 1.5153 2.0548 2.3437 4.3635 1.3653 8.7592 1.3842 1.7314 8.0686 1.6700 5.3206 3.0274 3.0383 1.4499 1.9220 1.3079 1.4938 2.8020 1.6949 4.7752 2.8630 2.9805 1.9303 2.0985 2.8558 5.7446 2.7633 3.4547 6.5938 6.2498 1.2254 2.5203 2.4676 1.6897 1.5244 2.3047 1.0392 1.3589 2.5622 1.3890 1.2545 2.5171 5.2128 2.3443 5.7689 6.2827 6.2874 7.6069 5.1489 7.6466 1.0366 1.0352 1.0996 1.1046 1.1035 1.1028 1.0901 1.0925 1.0927 1.0930 1.0986 1.1007 1.0778 1.0796 0.0007 0.0035 0.0060 0.0081 0.0042 0.0121 0.0209 0.0207 0.0236 0.0245 0.0107 0.0391 0.0463 0.0607 0.0200 0.0987 0.2298 0.0914 0.2316 0.1074 0.1822 0.3130 0.3788 0.2077 0.4004 0.4564 0.5106 0.4790 0.4249 0.5999 0.5949 0.7790 0.8924 0.6384 0.3205 0.5333 0.4007 0.5696 0.5337 0.6069 0.5155 0.5265 1.0035 1.7539 1.5135 2.3102 1.9088 1.7714 1.6427 2.2641 1.5233 2.3099 2.3074 0.5171 0.7156 2.9137 0.7091 0.9855 1.1488 2.2728 0.7552 4.9170 0.8392 1.0719 5.1405 1.0996 3.5190 2.0423 2.1530 1.0829 1.4697 1.0141 1.1745 2.2126 1.4060 4.1714 2.6002 2.7716 1.8243 2.0350 2.8285 5.7988 2.8260 3.5820 7.2346 6.9702 1.4323 3.0477 3.0303 2.0837 1.9080 2.9152 1.3225 1.7400 3.3160 1.8133 1.6484 3.4330 7.3641 3.3628 8.6841 9.4929 9.6244 11.8071 8.0523 12.4755 5.6420 5.6589 6.2136 6.2666 6.3310 6.4688 6.5466 6.5862 6.6157 6.6285 6.6970 6.9442 7.9423 8.3172 0.0837 0.0282 0.1763 0.8196 12.5724 6.4922 1.3973 5.1797 7.1228 4.2472 7.0447 8.8037 12.3644 3.2184 1.5103 3.7115 0.6176 8.9295 4.2849 11.1906 2.1232 3.3170 6.9392 20.5100 9.4387 5.8316 8.7226 18.3165 2.7588 37.8558 22.4338 48.9752 11.1063 11.4688 52.0791 24.0967 29.4129 8.5840 87.4367 41.2519 70.0344 53.4885 30.5787 8.2860 1.1854 9.2402 10.1950 35.3903 22.6354 45.8390 24.3328 12.0987 67.8833 71.7889 30.1253 120.6588 55.5057 7.8454 12.9376 21.5537 0.6960 58.8025 1.1477 5.0918 57.3085 9.6349 80.2950 21.7580 35.7772 8.7496 10.3241 1.0815 21.0373 16.7480 7.9179 49.1535 1.8255 9.2597 53.9166 34.4963 30.6718 49.7710 91.0767 240.9038 125.1101 177.9420 6.5490 40.6320 64.2518 58.5685 56.6700 178.4570 17.0990 24.7989 262.3947 90.2815 53.7916 655.0294 308.2775 444.1999 586.0927 10.6249 58.0582 98.1150 106.3923 528.9954 20.4993 42.6505 13.0072 35.4032 20.7027 15.8046 8.7524 0.3164 5.4928 1.3542 2.6110 13.2666 261.4666 148.4320 0.02 0.02 0.12 0.00 0.08 0.08 0.06 0.06 -0.08 -0.01 0.01 -0.03 -0.06 -0.18 -0.09 0.00 -0.01 -0.07 0.01 0.01 -0.01 0.01 0.01 0.03 -0.09 -0.19 0.05 -0.02 -0.02 -0.05 0.00 0.00 -0.04 0.03 0.08 -0.04 -0.03 -0.06 -0.01 0.00 0.00 -0.03 -0.00 -0.00 -0.05 0.03 0.11 0.00 -0.03 -0.04 0.03 0.06 0.14 -0.07 0.00 0.05 0.03 0.01 0.01 0.01 -0.06 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4613.5366093 4.595E-9 4.885E-6 0.2996496 0.3258445 -4613.2107648 -4613.2098206 -4613.2971861 -21.8639753,22.8977832,-1.033808,2.026268,2.9251371,6.2428056 C01 [X(C18H14Br1Cl2N5O2)] 2.4682492 2.1140576 0.9860314 -0.5142296 -0.3358369 0.1223687 -0.2709288 -0.2337124 0.0737495 0.104399 0.0722265 -0.0452677 -1.2392096 -0.0223968 -0.09491 -0.0423371 -0.1016354 -0.0178906 -0.0861694 -0.0257255 -0.1542109 -0.1277727 0.0676062 -0.2492249 0.0480324 -0.1656109 0.2194998 -0.2437086 0.2169954 -0.9218962 -1.110205 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Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H14BrCl2N5O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9064,-2.2172,-.0608;6.8786,-.8882,.4469;-.7241,2.1028,1.0156;.7056,.257,-1.7453;1.1139,-.833,2.7785;.9506,-1.2045,.0019;-2.116,.3669,-1.0841;-3.4077,-.0004,-.9;2.4149,1.0091,2.9794;-2.2097,2.0581,-2.7002;2.3684,-1.126,.0878;3.1663,-1.5749,-.9765;2.952,-.604,1.2574;-1.2464,-.6302,-.7339;.2222,-.4767,-.8816;4.5563,-1.4846,-.8483;4.3408,-.5315,1.3697;2.5719,-2.1572,-2.2295;5.121,-.9706,.3091;-2.0109,-1.7021,-.3148;2.0853,-.1523,2.3989;-1.8205,1.7086,-1.4814;-3.333,-1.2435,-.4489;-1.1823,2.5895,-.6048;-.9124,3.8828,-1.0352;-1.9648,3.3093,-3.1066;-1.3113,4.2481,-2.3151;1.6535,1.5527,4.0975;.4769,-1.5215,.8414;5.1893,-1.836,-1.6535;4.8031,-.1489,2.2699;3.2976,-2.7952,-2.7357;1.679,-2.7463,-2.0098;2.2744,-1.3633,-2.9199;-1.6642,-2.6693,.008;3.1765,1.5517,2.5975;-.4128,4.5835,-.3787;-2.2992,3.5638,-4.1052;-1.1224,5.246,-2.6896;1.6724,.8671,4.9471;.6122,1.7234,3.8141;2.1024,2.4993,4.3912; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlorantraniliprole CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 79 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 772 A 742 A 742 1212 772 121 121 3399.5464693214 42 42 42 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 -0.0537709425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.870502 0.000000 6.108345 8.189662 0.000000 6.360303 6.650011 3.615794 0.000000 6.798657 6.218565 3.886524 4.671171 0.000000 5.944213 5.953046 3.843266 2.291039 2.806102 0.000000 3.938319 9.209891 3.059333 2.900181 5.176097 3.612897 0.000000 2.804321 10.412030 3.910834 4.207197 5.888121 4.610698 1.355456 0.000000 8.558824 5.471536 3.860871 5.080426 2.264149 3.988744 6.119985 7.069111 0.000000 5.702270 10.058911 4.001990 3.557372 7.029991 5.285219 2.341082 2.985498 7.399010 0.000000 7.357644 4.530694 4.566162 2.835126 2.983191 1.422549 4.869522 5.967116 3.594793 6.234625 0.000000 8.149740 4.034721 5.712198 3.162544 4.343115 2.450216 5.628920 6.760347 4.784479 6.713483 1.403869 0.000000 8.129818 4.019418 4.571548 3.847586 2.396800 2.437711 5.666579 6.742760 2.419909 7.027970 1.407507 2.445200 0.000000 4.045593 8.214395 3.286713 2.370768 4.236644 2.387094 1.368566 2.257316 5.466376 3.467125 3.740045 4.519198 4.646778 0.000000 5.477697 6.800129 3.338980 1.232047 3.784020 1.356834 2.493971 3.661084 4.682259 3.955543 2.442881 3.143665 3.470383 1.483984 0.000000 9.523631 2.725082 6.650300 4.320356 5.042674 3.715168 6.928475 8.101334 5.045368 7.858686 2.406641 1.398891 2.789874 5.866425 4.449901 0.000000 9.507745 2.723849 5.719949 4.851731 3.533838 3.717107 6.965504 8.091512 2.945081 8.135010 2.426300 2.823638 1.395177 5.970866 4.694048 2.423733 0.000000 7.786645 5.226899 6.288257 3.089628 5.381385 2.918115 5.446096 6.494290 6.097788 6.391744 2.544518 1.504062 3.836054 4.375907 3.187805 2.509550 4.327333 0.000000 10.111336 1.764881 6.641573 5.022289 4.708870 4.188231 7.490305 8.668486 4.286341 8.483416 2.765864 2.416427 2.395468 6.461259 5.065596 1.386618 1.387967 3.788180 0.000000 2.951831 8.959135 4.231180 3.641989 4.482037 3.019719 2.209849 2.277980 6.147427 4.457393 4.435377 5.220867 5.320561 1.381711 2.609558 6.592500 6.674720 4.987587 7.196464 0.000000 7.693936 5.227573 3.858982 4.386963 1.245352 2.853072 5.481933 6.409264 1.339668 7.023755 2.523750 3.819104 1.502721 4.598105 3.786564 4.292471 2.508021 5.067357 3.775230 5.152154 0.000000 5.191508 9.280961 2.755454 2.925459 5.763453 4.285516 1.430141 2.403693 6.190903 1.326284 5.295717 5.992033 5.968765 2.521526 3.050878 7.159701 7.149000 5.898961 7.653046 3.609671 5.811614 0.000000 1.890514 10.256964 4.488737 4.499207 5.509986 4.307467 2.116099 1.324540 7.061627 4.150974 5.727828 6.529075 6.543839 2.193470 3.662625 7.903130 7.918399 6.234895 8.492330 1.405756 6.217578 3.473961 0.000000 6.104800 8.841829 1.752888 3.210214 5.332253 4.394530 2.457950 3.427411 5.318306 2.393403 5.185766 6.032432 5.546040 3.222864 3.383871 7.041926 6.644037 6.266150 7.296648 4.380440 5.216972 1.397037 4.397925 0.000000 7.355985 9.255221 2.722085 4.033483 6.394473 5.516113 3.716550 4.617786 5.953707 2.790087 6.092087 6.813665 6.349911 4.535328 4.507345 7.664912 7.270875 7.074518 7.859092 5.737298 6.087822 2.398126 5.699299 1.389504 0.000000 6.962119 10.413969 4.470694 4.277905 7.827568 6.207776 3.573652 4.231428 7.842938 1.338143 6.975124 7.397298 7.650660 4.654556 4.905777 8.402688 8.634125 7.157746 8.955033 5.736703 7.661300 2.285661 5.446389 2.718277 2.393085 0.000000 7.733414 10.054085 4.005095 4.507952 7.592373 6.341602 4.150512 4.944397 7.239327 2.398221 6.942300 7.466460 7.381160 5.128533 5.170109 8.333301 8.268504 7.490973 8.688857 6.316264 7.288503 2.720943 6.142283 2.385931 1.389495 1.390957 0.000000 8.633422 6.825451 3.931168 6.059428 2.778959 4.987057 6.516518 7.280360 1.457900 7.835100 4.874920 6.149527 3.795250 6.042939 5.564125 6.489465 4.359632 7.391780 5.722146 6.594743 2.445223 6.574030 7.304406 5.588295 6.193431 8.250861 7.561578 0.000000 5.502489 6.445023 3.822068 3.147457 2.152261 1.014715 3.741214 4.520666 3.838125 5.707358 2.074157 3.246597 2.672271 2.499144 2.031098 4.415703 4.023519 3.771439 4.706878 2.749308 2.624353 4.594222 4.032058 4.663106 5.887131 6.699587 6.815374 4.630086 0.000000 10.227672 2.857198 7.589961 4.949021 6.103915 4.594122 7.651500 8.823089 6.103794 8.426483 3.390275 2.149270 3.872600 6.612020 5.207312 1.082842 3.400254 2.699200 2.146054 7.324902 5.375120 7.856988 8.627444 7.828308 8.385643 8.931226 8.928197 7.553834 5.341418 0.000000 10.197285 2.859683 6.098661 5.751239 3.786388 4.593507 7.706507 8.802763 2.747300 8.874264 3.412415 3.905464 2.158491 6.771377 5.570005 3.401296 1.081976 5.408950 2.149713 7.451505 2.720903 7.835531 8.647955 7.182475 7.736016 9.309672 8.817159 4.019381 4.758281 4.288290 0.000000 8.648388 5.156414 7.364556 4.124905 6.247009 3.941201 6.483360 7.492817 6.922024 7.340710 3.409052 2.144990 4.567886 5.416905 4.274472 2.619961 4.802779 1.090809 3.990576 5.936038 5.900700 6.931993 7.183495 7.321508 8.075361 8.068111 8.427722 8.264413 4.730169 2.381104 5.858860 0.000000 6.888105 6.043449 6.200141 3.168112 5.187310 2.637166 4.995104 5.886135 6.287867 6.219372 2.738704 2.156773 4.109096 3.829382 2.923377 3.349614 4.838530 1.092039 4.514182 4.192773 5.131306 5.689619 5.460348 6.215403 7.184015 7.151891 7.612898 7.468742 3.327879 3.643876 5.901128 1.774585 0.000000 7.776022 5.723563 6.040885 2.542764 5.839441 3.211576 5.063508 6.182527 6.359977 5.644552 3.018459 2.148675 4.299429 4.208562 3.025190 3.084341 4.833421 1.093387 4.322464 5.026450 5.458108 5.317302 6.128867 5.738632 6.420962 6.311717 6.686556 7.624450 4.171701 3.213110 5.899444 1.769545 1.759351 0.000000 3.274233 8.737542 4.967109 4.153738 4.331996 2.997185 3.258098 3.314714 6.245007 5.475392 4.318595 5.049809 5.209246 2.209764 3.026161 6.390020 6.518018 4.818059 7.001135 1.077005 5.109839 4.626939 2.241985 5.316274 6.677104 6.747906 7.305598 6.749641 2.568368 7.101154 7.300416 5.671302 3.905746 5.078457 0.000000 9.306053 4.927877 4.245063 5.161534 3.158050 4.391818 6.555010 7.615293 1.009996 7.571823 3.757879 4.748616 2.548168 5.951482 4.994628 4.795476 2.683783 6.117275 3.921729 6.780658 2.033159 6.452279 7.711458 5.507321 5.945569 7.877674 7.179454 2.137626 4.451498 5.796503 2.375943 6.881336 6.476278 6.304896 6.924926 0.000000 8.157290 9.153445 2.862638 4.673021 6.452665 5.958582 4.601960 5.500257 5.661188 3.872404 6.367989 7.147944 6.395994 5.291776 5.124587 7.857102 7.198353 7.600715 7.870470 6.485833 6.031853 3.385641 6.518122 2.149223 1.082377 3.387233 2.160898 5.787222 6.288938 8.615070 7.524382 8.588777 7.794960 7.003001 7.370098 5.561700 0.000000 7.521569 11.170244 5.553245 5.053050 8.852530 7.082868 4.402405 4.919939 8.884931 2.061406 7.833445 8.128156 8.585095 5.483048 5.751059 9.115477 9.530777 7.744447 9.752298 6.494611 8.679690 3.248934 6.127622 3.801270 3.383790 1.083508 2.156100 9.324928 7.618151 9.552365 10.240617 8.581178 7.748158 6.826333 7.494891 8.885859 4.299459 0.000000 8.770826 10.558489 4.875118 5.396620 8.476746 7.290452 5.231692 5.995816 7.912104 3.368239 7.778324 8.237242 8.148737 6.194299 6.150258 8.996582 8.927667 8.286557 9.306912 7.396264 8.082302 3.802687 7.212560 3.377395 2.153910 2.152740 1.082461 8.210433 7.799002 9.542879 9.424079 9.175990 8.496240 7.434594 8.379884 7.751229 2.506527 2.493740 0.000000 8.824523 7.101896 4.767242 6.789341 2.811583 5.409935 7.139846 7.794133 2.107873 8.658487 5.298072 6.579060 4.173149 6.560068 6.154903 6.887240 4.676938 7.839561 6.064707 6.917742 2.775436 7.364359 7.656726 6.476063 7.180758 9.168103 8.548258 1.091810 4.898094 7.952578 4.242686 8.664798 7.839341 8.199108 6.930688 2.872468 6.820779 10.246468 9.236007 0.000000 7.810093 7.577980 3.124270 5.750305 2.803447 4.818703 5.768480 6.430683 2.111077 7.107066 5.008850 6.352309 4.174681 5.447704 5.200211 6.898194 4.996155 7.444744 6.314402 5.971797 2.773284 5.827546 6.522280 4.847365 5.522945 7.553201 6.902225 1.092614 4.402777 7.969574 4.842861 8.398120 7.418487 7.591830 6.242167 2.843374 5.177815 8.635900 7.597030 1.772270 0.000000 9.549292 7.060134 4.420570 6.681082 3.831761 5.857609 7.233385 8.037867 2.076460 8.311270 5.633276 6.822347 4.491499 6.875694 6.339978 7.024710 4.829701 8.107904 6.149509 7.531153 3.316811 7.106525 8.184098 5.979816 6.360010 8.568265 7.725735 1.088045 5.604533 8.053814 4.336668 8.958453 8.286714 8.270517 7.753427 2.295474 5.781211 9.627969 8.251172 1.777033 1.776467 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 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0.1830124 0.0738999 0.0674115 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= 742 RedAO= T EigKep= 1.12D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.64D-07 NBFU= 738 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.53660926793 -4613.53660926764 0.000000000284 -4613.53660927 2 4.603667235329e+03 -1.774695990044e+04 5.130255018929e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548540997 LenY= 7547944241 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. PT726.900S 2024-08-22T14:08:51.000 -482.84691 -101.57403 -101.56258 -62.49966 -56.32013 -56.31609 -56.31598 -19.12091 -19.10970 -14.42423 -14.36605 -14.36281 -14.35336 -14.34167 -10.31053 -10.29386 -10.28037 -10.26470 -10.26380 -10.24801 -10.24521 -10.23748 -10.22557 -10.21249 -10.21096 -10.20616 -10.19960 -10.19948 -10.19884 -10.19874 -10.19359 -10.16483 -9.48889 -9.47716 -8.70936 -7.25359 -7.24365 -7.24321 -7.24165 -7.23208 -7.23170 -6.54115 -6.52764 -6.52738 -2.65204 -2.64813 -2.64795 -2.63722 -2.63721 -1.09466 -1.06925 -1.05656 -0.98475 -0.96196 -0.93796 -0.90308 -0.90001 -0.88180 -0.85351 -0.82866 -0.81796 -0.80266 -0.80095 -0.75795 -0.75468 -0.72429 -0.70406 -0.67804 -0.66244 -0.65693 -0.64355 -0.62648 -0.60085 -0.59444 -0.58824 -0.58069 -0.54886 -0.53279 -0.52368 -0.51999 -0.51280 -0.49871 -0.48116 -0.47867 -0.47388 -0.47156 -0.46152 -0.45777 -0.45346 -0.44656 -0.43836 -0.43504 -0.42976 -0.42769 -0.42642 -0.41927 -0.40936 -0.40520 -0.39951 -0.39752 -0.39027 -0.37886 -0.37614 -0.36995 -0.34966 -0.34169 -0.33973 -0.33505 -0.32712 -0.31219 -0.31042 -0.30834 -0.29969 -0.29609 -0.28966 -0.28574 -0.27783 -0.27567 -0.26801 -0.26268 -0.24983 -0.06985 -0.05765 -0.05070 -0.04126 -0.02823 -0.02051 -0.00590 -0.00071 0.00356 0.00501 0.00747 0.01463 0.01878 0.02137 0.02499 0.03113 0.03371 0.03453 0.03871 0.04370 0.04585 0.04860 0.04996 0.05477 0.05636 0.05885 0.05946 0.06603 0.06725 0.07003 0.07601 0.07779 0.07972 0.08555 0.08817 0.09129 0.09457 0.09565 0.09744 0.10135 0.10478 0.10672 0.10913 0.11267 0.11465 0.11830 0.12145 0.12601 0.12793 0.13079 0.13175 0.13613 0.13992 0.14163 0.14248 0.14614 0.14969 0.15242 0.15509 0.15653 0.15823 0.16072 0.16496 0.16932 0.17024 0.17184 0.17307 0.17798 0.18195 0.18405 0.18541 0.18850 0.18902 0.19382 0.19616 0.19766 0.19992 0.20065 0.20252 0.20498 0.20720 0.20861 0.21096 0.21403 0.21634 0.21739 0.22162 0.22538 0.22834 0.22866 0.23221 0.23480 0.23611 0.23775 0.24000 0.24185 0.24622 0.24929 0.25411 0.25795 0.25894 0.26013 0.26268 0.26425 0.26658 0.26920 0.27282 0.27666 0.27930 0.28045 0.28534 0.28753 0.28848 0.29314 0.29532 0.29782 0.30170 0.30355 0.30817 0.31166 0.31273 0.31540 0.31807 0.32395 0.33016 0.33434 0.33578 0.33703 0.34069 0.34347 0.34891 0.35251 0.35745 0.36036 0.36065 0.36289 0.36873 0.37400 0.37464 0.38136 0.38426 0.38741 0.38913 0.39496 0.40067 0.40450 0.41283 0.41418 0.41931 0.42302 0.42639 0.43188 0.43669 0.43877 0.44873 0.45261 0.45851 0.46132 0.46696 0.47232 0.47830 0.48204 0.49030 0.49511 0.49693 0.50657 0.51131 0.51847 0.52349 0.52629 0.53557 0.54009 0.54363 0.55272 0.55478 0.55526 0.56037 0.56864 0.57475 0.57845 0.57982 0.58481 0.58596 0.59434 0.59973 0.60392 0.61055 0.61373 0.62302 0.62389 0.62893 0.63203 0.63998 0.64296 0.64804 0.65350 0.65716 0.66107 0.66748 0.67200 0.67594 0.67880 0.68264 0.68919 0.69087 0.69460 0.69748 0.70497 0.70675 0.71092 0.71436 0.71858 0.71865 0.72454 0.73368 0.73667 0.73875 0.74197 0.74713 0.75061 0.75568 0.76550 0.76750 0.76996 0.77249 0.77666 0.78685 0.80086 0.80427 0.81070 0.81837 0.82236 0.83612 0.83961 0.84500 0.84638 0.85547 0.85900 0.86329 0.86560 0.86724 0.87036 0.87415 0.88302 0.88960 0.89147 0.89926 0.90359 0.90522 0.91029 0.91678 0.91870 0.93092 0.93364 0.93618 0.94517 0.94845 0.95067 0.95675 0.96164 0.96407 0.96815 0.97314 0.98791 0.99495 1.00135 1.00924 1.01064 1.02258 1.02517 1.02847 1.03413 1.04030 1.04608 1.04853 1.05412 1.06129 1.07075 1.07457 1.08317 1.09488 1.10116 1.11365 1.11679 1.12245 1.12529 1.12947 1.13735 1.16251 1.17204 1.18099 1.19407 1.20241 1.20825 1.21298 1.21894 1.23774 1.24852 1.25453 1.26082 1.26628 1.27136 1.28399 1.28874 1.29720 1.30254 1.30884 1.31254 1.32200 1.33727 1.35223 1.35354 1.36924 1.37867 1.38900 1.40158 1.42075 1.42566 1.44225 1.46021 1.46664 1.47168 1.47810 1.48699 1.49824 1.50967 1.51859 1.52401 1.53715 1.53936 1.54601 1.55123 1.55852 1.57419 1.57661 1.58104 1.58319 1.58507 1.59222 1.59906 1.61198 1.62201 1.63086 1.63425 1.64734 1.65278 1.66696 1.67088 1.67626 1.67959 1.69109 1.69502 1.70502 1.71389 1.72147 1.72801 1.74207 1.74459 1.74996 1.75158 1.76386 1.77282 1.78080 1.79669 1.80024 1.81234 1.82388 1.83721 1.84415 1.85237 1.86421 1.87822 1.88890 1.90010 1.90351 1.91456 1.91776 1.92342 1.92512 1.92838 1.94571 1.95634 1.95886 1.96051 1.96840 1.97513 1.99544 2.00628 2.00815 2.02387 2.02512 2.02864 2.04342 2.05705 2.06330 2.06669 2.07789 2.08600 2.09041 2.10101 2.11396 2.12305 2.12933 2.13876 2.14451 2.15809 2.16803 2.18219 2.19728 2.21030 2.22729 2.25217 2.26312 2.26480 2.27728 2.28877 2.31189 2.31683 2.32805 2.33425 2.35662 2.36473 2.37123 2.38224 2.39048 2.40497 2.42050 2.42243 2.42781 2.46374 2.46755 2.47356 2.49437 2.49894 2.51008 2.51422 2.52827 2.53853 2.54791 2.55530 2.56567 2.57151 2.57783 2.58412 2.59432 2.60070 2.61561 2.62296 2.63434 2.64844 2.65860 2.66775 2.66949 2.68052 2.69120 2.70523 2.70897 2.72022 2.72378 2.73103 2.73548 2.75410 2.76313 2.76566 2.77440 2.78117 2.79660 2.80482 2.81530 2.81803 2.82982 2.83329 2.83920 2.84729 2.85340 2.86405 2.87245 2.88351 2.89265 2.89968 2.90950 2.92018 2.93328 2.93854 2.94099 2.96013 2.97888 2.98639 2.99269 3.00219 3.02480 3.03057 3.03449 3.04516 3.05578 3.06511 3.08736 3.11902 3.12116 3.13923 3.16665 3.19567 3.20482 3.23590 3.24211 3.24718 3.26064 3.29814 3.32489 3.33733 3.35334 3.35871 3.36303 3.37420 3.38997 3.42229 3.45159 3.46782 3.47565 3.51337 3.54004 3.58957 3.60033 3.63017 3.64848 3.67432 3.68817 3.72104 3.76190 3.77371 3.78382 3.80886 3.81750 3.84032 3.85492 3.87881 3.93795 3.94530 3.95703 3.97856 4.00561 4.01302 4.01533 4.03151 4.04927 4.08666 4.11554 4.13821 4.14904 4.21445 4.22529 4.26997 4.29271 4.35339 4.37037 4.38386 4.47599 4.56581 4.60622 4.84064 4.85014 4.86764 4.95520 5.02842 5.10505 5.13147 5.16139 5.25511 5.26181 5.33681 5.40755 5.79446 5.82006 6.75537 7.54825 7.61440 7.75156 9.77646 9.91051 23.54640 23.60933 23.71950 23.85769 23.88007 23.89429 23.90358 23.92055 23.93371 23.94566 23.97173 23.98824 24.02725 24.02965 24.07749 24.12416 24.13409 24.14440 25.83053 26.12352 26.14386 26.40885 26.60381 26.85210 35.52520 35.55128 35.60418 35.65887 35.67563 48.00678 50.01879 50.03056 215.76831 215.92911 289.74490 289.80984 289.970981020 .81771 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 Br Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.046236 0.368966 0.362161 -0.310118 -0.447875 0.191571 0.757142 -0.097902 -0.068998 -0.117276 -0.320864 -0.096692 0.420900 0.121077 -0.299444 -0.797660 -0.569363 -0.420674 1.156407 -0.636351 -0.532415 -1.838102 -0.014233 1.030171 -0.264007 -0.109687 -0.067439 -0.285663 0.342571 0.185238 0.195285 0.174783 0.184463 0.199910 0.200663 0.333546 0.204919 0.181116 0.189229 0.184139 0.178295 0.178444 -0.00000 6.4375 5.0548 2.7424 8.6321 -207.7255 -155.5690 -177.7329 0.0636 8.5914 15.5583 -27.3830 24.7735 2.6096 0.0636 8.5914 15.5583 -64.6512 103.2174 57.4113 -105.7822 5.2342 61.6337 30.6821 4.5130 -19.8657 48.7108 -13476.8792 -3176.8566 -2652.7636 543.2170 137.5083 136.5475 -117.6265 52.0451 124.9416 -2668.6756 -2368.0023 -1119.6242 42.2744 83.5275 131.1124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Chlorantraniliprole CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4613.5366093 RMSD=5.572e-09 Dipole=2.4682489,2.1140573,0.9860309 Quadrupole=-21.8639777,22.8977817,-1.033804,2.0262682,2.9251398,6.242803 PG=C01 [X(C18H14Br1Cl2N5O2)] 0 -4.9063675828 -2.2171744479 -0.0607995636 0 6.8785793206 -0.8882228322 0.4468717 0 -0.7241171996 2.1027825557 1.0155979365 0 0.7056212826 0.2569642278 -1.7453380471 0 1.1139445427 -0.8329932468 2.7784989902 0 0.9506200353 -1.2045378123 0.0019023425 0 -2.1160310613 0.3668642862 -1.0840878622 0 -3.4077282182 -0.0004046859 -0.8999840841 0 2.4149439582 1.0091275658 2.9794049564 0 -2.2097205462 2.058070088 -2.7001671766 0 2.3684029234 -1.1260466809 0.0877959446 0 3.1662561652 -1.5749422545 -0.9765215387 0 2.9520037456 -0.6040091436 1.2573958919 0 -1.2464166235 -0.6301755443 -0.7338667107 0 0.2221944063 -0.4767047125 -0.8816437079 0 4.5563282017 -1.4845696048 -0.8483465972 0 4.3407626218 -0.5314972869 1.3696854406 0 2.5719349072 -2.1572155518 -2.2294955035 0 5.1210142039 -0.970618675 0.3091043214 0 -2.01094279 -1.7020882395 -0.3147857198 0 2.0852815046 -0.1523417389 2.3988684878 0 -1.820545271 1.7085576473 -1.4813925215 0 -3.3330178856 -1.2435160144 -0.4488755325 0 -1.182283548 2.5894664807 -0.6048464348 0 -0.9124389177 3.8827886963 -1.0352209907 0 -1.9647780514 3.3092549123 -3.1065727563 0 -1.3113231425 4.24806785 -2.3151262568 0 1.653520856 1.5527164458 4.0975367418 0 0.476889955 -1.521502901 0.8414018592 0 5.1893357512 -1.8360442405 -1.6535265338 0 4.8031258908 -0.1488507047 2.2699483554 0 3.2976175686 -2.7951752287 -2.7357134732 0 1.6790157883 -2.7462795483 -2.009842796 0 2.2743807304 -1.3632652385 -2.9198579808 0 -1.6642346708 -2.6693297847 0.0079794897 0 3.1764508141 1.5516626863 2.5974945537 0 -0.4128380114 4.5834509799 -0.3787064788 0 -2.2992385027 3.5637707965 -4.1052458412 0 -1.1224152517 5.2459669859 -2.6896044418 0 1.6724315916 0.867142589 4.9470539421 0 0.6122225659 1.7234151445 3.8140505736 0 2.1024011859 2.4993337479 4.3912437202 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H14BrCl2N5O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9064,-2.2172,-.0608;6.8786,-.8882,.4469;-.7241,2.1028,1.0156;.7056,.257,-1.7453;1.1139,-.833,2.7785;.9506,-1.2045,.0019;-2.116,.3669,-1.0841;-3.4077,-.0004,-.9;2.4149,1.0091,2.9794;-2.2097,2.0581,-2.7002;2.3684,-1.126,.0878;3.1663,-1.5749,-.9765;2.952,-.604,1.2574;-1.2464,-.6302,-.7339;.2222,-.4767,-.8816;4.5563,-1.4846,-.8483;4.3408,-.5315,1.3697;2.5719,-2.1572,-2.2295;5.121,-.9706,.3091;-2.0109,-1.7021,-.3148;2.0853,-.1523,2.3989;-1.8205,1.7086,-1.4814;-3.333,-1.2435,-.4489;-1.1823,2.5895,-.6048;-.9124,3.8828,-1.0352;-1.9648,3.3093,-3.1066;-1.3113,4.2481,-2.3151;1.6535,1.5527,4.0975;.4769,-1.5215,.8414;5.1893,-1.836,-1.6535;4.8031,-.1489,2.2699;3.2976,-2.7952,-2.7357;1.679,-2.7463,-2.0098;2.2744,-1.3633,-2.9199;-1.6642,-2.6693,.008;3.1765,1.5517,2.5975;-.4128,4.5835,-.3787;-2.2992,3.5638,-4.1052;-1.1224,5.246,-2.6896;1.6724,.8671,4.9471;.6122,1.7234,3.8141;2.1024,2.4993,4.3912; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlorantraniliprole CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 79 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 772 A 742 A 742 1212 772 121 121 3399.5464693214 42 42 42 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 -0.0537709425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.870502 0.000000 6.108345 8.189662 0.000000 6.360303 6.650011 3.615794 0.000000 6.798657 6.218565 3.886524 4.671171 0.000000 5.944213 5.953046 3.843266 2.291039 2.806102 0.000000 3.938319 9.209891 3.059333 2.900181 5.176097 3.612897 0.000000 2.804321 10.412030 3.910834 4.207197 5.888121 4.610698 1.355456 0.000000 8.558824 5.471536 3.860871 5.080426 2.264149 3.988744 6.119985 7.069111 0.000000 5.702270 10.058911 4.001990 3.557372 7.029991 5.285219 2.341082 2.985498 7.399010 0.000000 7.357644 4.530694 4.566162 2.835126 2.983191 1.422549 4.869522 5.967116 3.594793 6.234625 0.000000 8.149740 4.034721 5.712198 3.162544 4.343115 2.450216 5.628920 6.760347 4.784479 6.713483 1.403869 0.000000 8.129818 4.019418 4.571548 3.847586 2.396800 2.437711 5.666579 6.742760 2.419909 7.027970 1.407507 2.445200 0.000000 4.045593 8.214395 3.286713 2.370768 4.236644 2.387094 1.368566 2.257316 5.466376 3.467125 3.740045 4.519198 4.646778 0.000000 5.477697 6.800129 3.338980 1.232047 3.784020 1.356834 2.493971 3.661084 4.682259 3.955543 2.442881 3.143665 3.470383 1.483984 0.000000 9.523631 2.725082 6.650300 4.320356 5.042674 3.715168 6.928475 8.101334 5.045368 7.858686 2.406641 1.398891 2.789874 5.866425 4.449901 0.000000 9.507745 2.723849 5.719949 4.851731 3.533838 3.717107 6.965504 8.091512 2.945081 8.135010 2.426300 2.823638 1.395177 5.970866 4.694048 2.423733 0.000000 7.786645 5.226899 6.288257 3.089628 5.381385 2.918115 5.446096 6.494290 6.097788 6.391744 2.544518 1.504062 3.836054 4.375907 3.187805 2.509550 4.327333 0.000000 10.111336 1.764881 6.641573 5.022289 4.708870 4.188231 7.490305 8.668486 4.286341 8.483416 2.765864 2.416427 2.395468 6.461259 5.065596 1.386618 1.387967 3.788180 0.000000 2.951831 8.959135 4.231180 3.641989 4.482037 3.019719 2.209849 2.277980 6.147427 4.457393 4.435377 5.220867 5.320561 1.381711 2.609558 6.592500 6.674720 4.987587 7.196464 0.000000 7.693936 5.227573 3.858982 4.386963 1.245352 2.853072 5.481933 6.409264 1.339668 7.023755 2.523750 3.819104 1.502721 4.598105 3.786564 4.292471 2.508021 5.067357 3.775230 5.152154 0.000000 5.191508 9.280961 2.755454 2.925459 5.763453 4.285516 1.430141 2.403693 6.190903 1.326284 5.295717 5.992033 5.968765 2.521526 3.050878 7.159701 7.149000 5.898961 7.653046 3.609671 5.811614 0.000000 1.890514 10.256964 4.488737 4.499207 5.509986 4.307467 2.116099 1.324540 7.061627 4.150974 5.727828 6.529075 6.543839 2.193470 3.662625 7.903130 7.918399 6.234895 8.492330 1.405756 6.217578 3.473961 0.000000 6.104800 8.841829 1.752888 3.210214 5.332253 4.394530 2.457950 3.427411 5.318306 2.393403 5.185766 6.032432 5.546040 3.222864 3.383871 7.041926 6.644037 6.266150 7.296648 4.380440 5.216972 1.397037 4.397925 0.000000 7.355985 9.255221 2.722085 4.033483 6.394473 5.516113 3.716550 4.617786 5.953707 2.790087 6.092087 6.813665 6.349911 4.535328 4.507345 7.664912 7.270875 7.074518 7.859092 5.737298 6.087822 2.398126 5.699299 1.389504 0.000000 6.962119 10.413969 4.470694 4.277905 7.827568 6.207776 3.573652 4.231428 7.842938 1.338143 6.975124 7.397298 7.650660 4.654556 4.905777 8.402688 8.634125 7.157746 8.955033 5.736703 7.661300 2.285661 5.446389 2.718277 2.393085 0.000000 7.733414 10.054085 4.005095 4.507952 7.592373 6.341602 4.150512 4.944397 7.239327 2.398221 6.942300 7.466460 7.381160 5.128533 5.170109 8.333301 8.268504 7.490973 8.688857 6.316264 7.288503 2.720943 6.142283 2.385931 1.389495 1.390957 0.000000 8.633422 6.825451 3.931168 6.059428 2.778959 4.987057 6.516518 7.280360 1.457900 7.835100 4.874920 6.149527 3.795250 6.042939 5.564125 6.489465 4.359632 7.391780 5.722146 6.594743 2.445223 6.574030 7.304406 5.588295 6.193431 8.250861 7.561578 0.000000 5.502489 6.445023 3.822068 3.147457 2.152261 1.014715 3.741214 4.520666 3.838125 5.707358 2.074157 3.246597 2.672271 2.499144 2.031098 4.415703 4.023519 3.771439 4.706878 2.749308 2.624353 4.594222 4.032058 4.663106 5.887131 6.699587 6.815374 4.630086 0.000000 10.227672 2.857198 7.589961 4.949021 6.103915 4.594122 7.651500 8.823089 6.103794 8.426483 3.390275 2.149270 3.872600 6.612020 5.207312 1.082842 3.400254 2.699200 2.146054 7.324902 5.375120 7.856988 8.627444 7.828308 8.385643 8.931226 8.928197 7.553834 5.341418 0.000000 10.197285 2.859683 6.098661 5.751239 3.786388 4.593507 7.706507 8.802763 2.747300 8.874264 3.412415 3.905464 2.158491 6.771377 5.570005 3.401296 1.081976 5.408950 2.149713 7.451505 2.720903 7.835531 8.647955 7.182475 7.736016 9.309672 8.817159 4.019381 4.758281 4.288290 0.000000 8.648388 5.156414 7.364556 4.124905 6.247009 3.941201 6.483360 7.492817 6.922024 7.340710 3.409052 2.144990 4.567886 5.416905 4.274472 2.619961 4.802779 1.090809 3.990576 5.936038 5.900700 6.931993 7.183495 7.321508 8.075361 8.068111 8.427722 8.264413 4.730169 2.381104 5.858860 0.000000 6.888105 6.043449 6.200141 3.168112 5.187310 2.637166 4.995104 5.886135 6.287867 6.219372 2.738704 2.156773 4.109096 3.829382 2.923377 3.349614 4.838530 1.092039 4.514182 4.192773 5.131306 5.689619 5.460348 6.215403 7.184015 7.151891 7.612898 7.468742 3.327879 3.643876 5.901128 1.774585 0.000000 7.776022 5.723563 6.040885 2.542764 5.839441 3.211576 5.063508 6.182527 6.359977 5.644552 3.018459 2.148675 4.299429 4.208562 3.025190 3.084341 4.833421 1.093387 4.322464 5.026450 5.458108 5.317302 6.128867 5.738632 6.420962 6.311717 6.686556 7.624450 4.171701 3.213110 5.899444 1.769545 1.759351 0.000000 3.274233 8.737542 4.967109 4.153738 4.331996 2.997185 3.258098 3.314714 6.245007 5.475392 4.318595 5.049809 5.209246 2.209764 3.026161 6.390020 6.518018 4.818059 7.001135 1.077005 5.109839 4.626939 2.241985 5.316274 6.677104 6.747906 7.305598 6.749641 2.568368 7.101154 7.300416 5.671302 3.905746 5.078457 0.000000 9.306053 4.927877 4.245063 5.161534 3.158050 4.391818 6.555010 7.615293 1.009996 7.571823 3.757879 4.748616 2.548168 5.951482 4.994628 4.795476 2.683783 6.117275 3.921729 6.780658 2.033159 6.452279 7.711458 5.507321 5.945569 7.877674 7.179454 2.137626 4.451498 5.796503 2.375943 6.881336 6.476278 6.304896 6.924926 0.000000 8.157290 9.153445 2.862638 4.673021 6.452665 5.958582 4.601960 5.500257 5.661188 3.872404 6.367989 7.147944 6.395994 5.291776 5.124587 7.857102 7.198353 7.600715 7.870470 6.485833 6.031853 3.385641 6.518122 2.149223 1.082377 3.387233 2.160898 5.787222 6.288938 8.615070 7.524382 8.588777 7.794960 7.003001 7.370098 5.561700 0.000000 7.521569 11.170244 5.553245 5.053050 8.852530 7.082868 4.402405 4.919939 8.884931 2.061406 7.833445 8.128156 8.585095 5.483048 5.751059 9.115477 9.530777 7.744447 9.752298 6.494611 8.679690 3.248934 6.127622 3.801270 3.383790 1.083508 2.156100 9.324928 7.618151 9.552365 10.240617 8.581178 7.748158 6.826333 7.494891 8.885859 4.299459 0.000000 8.770826 10.558489 4.875118 5.396620 8.476746 7.290452 5.231692 5.995816 7.912104 3.368239 7.778324 8.237242 8.148737 6.194299 6.150258 8.996582 8.927667 8.286557 9.306912 7.396264 8.082302 3.802687 7.212560 3.377395 2.153910 2.152740 1.082461 8.210433 7.799002 9.542879 9.424079 9.175990 8.496240 7.434594 8.379884 7.751229 2.506527 2.493740 0.000000 8.824523 7.101896 4.767242 6.789341 2.811583 5.409935 7.139846 7.794133 2.107873 8.658487 5.298072 6.579060 4.173149 6.560068 6.154903 6.887240 4.676938 7.839561 6.064707 6.917742 2.775436 7.364359 7.656726 6.476063 7.180758 9.168103 8.548258 1.091810 4.898094 7.952578 4.242686 8.664798 7.839341 8.199108 6.930688 2.872468 6.820779 10.246468 9.236007 0.000000 7.810093 7.577980 3.124270 5.750305 2.803447 4.818703 5.768480 6.430683 2.111077 7.107066 5.008850 6.352309 4.174681 5.447704 5.200211 6.898194 4.996155 7.444744 6.314402 5.971797 2.773284 5.827546 6.522280 4.847365 5.522945 7.553201 6.902225 1.092614 4.402777 7.969574 4.842861 8.398120 7.418487 7.591830 6.242167 2.843374 5.177815 8.635900 7.597030 1.772270 0.000000 9.549292 7.060134 4.420570 6.681082 3.831761 5.857609 7.233385 8.037867 2.076460 8.311270 5.633276 6.822347 4.491499 6.875694 6.339978 7.024710 4.829701 8.107904 6.149509 7.531153 3.316811 7.106525 8.184098 5.979816 6.360010 8.568265 7.725735 1.088045 5.604533 8.053814 4.336668 8.958453 8.286714 8.270517 7.753427 2.295474 5.781211 9.627969 8.251172 1.777033 1.776467 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 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0.1830124 0.0738999 0.0674115 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= 742 RedAO= T EigKep= 1.12D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 7.64D-07 NBFU= 738 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= 743 743 743 743 743 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.53660926793 -4613.53660927 1 4.603667235529e+03 -1.774695989812e+04 5.130255016416e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548540997 LenY= 7547944241 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 4.3048 288.01 0.2741 0.000 121 122 0.68004 121 123 0.11555 -4613.37840978 2 Singlet-A 4.5607 271.85 0.0941 0.000 118 122 0.13102 120 122 0.66748 3 Singlet-A 4.6091 269.00 0.0063 0.000 119 122 -0.28391 119 126 0.13129 121 122 -0.15485 121 123 0.40587 121 124 0.39556 121 125 -0.14987 4 Singlet-A 4.7523 260.89 0.0125 0.000 110 122 -0.13607 113 122 -0.21737 114 122 -0.22220 117 122 0.20638 118 122 0.48960 119 122 -0.11737 120 122 -0.13226 120 123 0.16139 5 Singlet-A 4.7809 259.33 0.0473 0.000 119 122 0.38723 121 123 0.50747 121 124 -0.16788 121 125 0.10558 6 Singlet-A 4.8672 254.73 0.0720 0.000 115 122 0.11343 115 124 0.11366 119 122 0.39771 121 123 -0.21449 121 124 0.45813 7 Singlet-A 4.9247 251.76 0.0226 0.000 118 122 -0.12279 120 122 0.11786 120 123 0.63163 120 124 -0.15881 8 Singlet-A 5.0265 246.66 0.0047 0.000 115 122 -0.18861 115 123 -0.11410 115 124 -0.15295 117 122 0.47149 117 123 0.13232 118 122 -0.24988 119 122 0.20870 119 123 -0.12191 119 124 -0.13565 9 Singlet-A 5.1029 242.97 0.0048 0.000 113 122 0.32136 113 123 -0.14542 114 123 0.28302 116 122 -0.12580 117 122 0.22513 117 123 -0.11410 118 123 -0.31308 121 125 0.16872 10 Singlet-A 5.1272 241.82 0.0006 0.000 113 122 -0.15070 114 122 -0.16978 115 124 0.11849 117 122 0.19433 118 122 -0.23896 119 122 -0.18507 119 123 0.26127 119 124 0.23986 119 126 -0.10207 120 124 -0.15764 121 125 0.24621 121 126 -0.10794 PT26188.900S 2024-08-22T15:03:44.000 -482.84691 -101.57403 -101.56258 -62.49966 -56.32013 -56.31609 -56.31598 -19.12091 -19.10970 -14.42423 -14.36605 -14.36281 -14.35336 -14.34167 -10.31053 -10.29386 -10.28037 -10.26470 -10.26380 -10.24801 -10.24521 -10.23748 -10.22557 -10.21249 -10.21096 -10.20616 -10.19960 -10.19948 -10.19884 -10.19874 -10.19359 -10.16483 -9.48890 -9.47716 -8.70936 -7.25359 -7.24365 -7.24321 -7.24165 -7.23208 -7.23170 -6.54115 -6.52764 -6.52738 -2.65204 -2.64813 -2.64795 -2.63722 -2.63721 -1.09466 -1.06925 -1.05656 -0.98475 -0.96196 -0.93796 -0.90308 -0.90001 -0.88180 -0.85351 -0.82866 -0.81796 -0.80266 -0.80095 -0.75795 -0.75468 -0.72429 -0.70406 -0.67804 -0.66244 -0.65693 -0.64355 -0.62648 -0.60085 -0.59444 -0.58824 -0.58069 -0.54886 -0.53279 -0.52368 -0.51999 -0.51280 -0.49871 -0.48116 -0.47867 -0.47388 -0.47156 -0.46152 -0.45777 -0.45346 -0.44656 -0.43836 -0.43504 -0.42976 -0.42769 -0.42642 -0.41927 -0.40936 -0.40520 -0.39951 -0.39752 -0.39027 -0.37886 -0.37614 -0.36995 -0.34966 -0.34169 -0.33973 -0.33505 -0.32712 -0.31219 -0.31042 -0.30834 -0.29969 -0.29609 -0.28966 -0.28574 -0.27783 -0.27567 -0.26801 -0.26268 -0.24983 -0.06985 -0.05765 -0.05070 -0.04126 -0.02823 -0.02051 -0.00590 -0.00071 0.00356 0.00501 0.00747 0.01463 0.01878 0.02137 0.02499 0.03113 0.03371 0.03453 0.03871 0.04370 0.04585 0.04860 0.04996 0.05477 0.05636 0.05885 0.05946 0.06603 0.06725 0.07003 0.07601 0.07779 0.07972 0.08555 0.08817 0.09129 0.09457 0.09565 0.09744 0.10135 0.10478 0.10672 0.10913 0.11267 0.11465 0.11830 0.12145 0.12601 0.12793 0.13079 0.13175 0.13613 0.13992 0.14163 0.14248 0.14614 0.14969 0.15242 0.15509 0.15653 0.15823 0.16072 0.16496 0.16932 0.17024 0.17184 0.17307 0.17798 0.18195 0.18405 0.18541 0.18850 0.18902 0.19382 0.19616 0.19766 0.19992 0.20065 0.20252 0.20498 0.20720 0.20861 0.21096 0.21403 0.21634 0.21739 0.22162 0.22538 0.22834 0.22866 0.23221 0.23480 0.23611 0.23775 0.24000 0.24185 0.24622 0.24929 0.25411 0.25795 0.25894 0.26013 0.26268 0.26425 0.26658 0.26920 0.27282 0.27666 0.27930 0.28045 0.28534 0.28753 0.28848 0.29314 0.29532 0.29782 0.30170 0.30355 0.30817 0.31166 0.31273 0.31540 0.31807 0.32395 0.33016 0.33434 0.33578 0.33703 0.34069 0.34347 0.34891 0.35251 0.35745 0.36036 0.36065 0.36289 0.36873 0.37400 0.37464 0.38136 0.38426 0.38741 0.38913 0.39496 0.40067 0.40450 0.41283 0.41418 0.41931 0.42302 0.42639 0.43188 0.43669 0.43877 0.44873 0.45261 0.45851 0.46132 0.46696 0.47232 0.47830 0.48204 0.49030 0.49511 0.49693 0.50657 0.51131 0.51847 0.52349 0.52629 0.53557 0.54009 0.54363 0.55272 0.55478 0.55526 0.56037 0.56864 0.57475 0.57845 0.57982 0.58481 0.58596 0.59434 0.59973 0.60392 0.61055 0.61373 0.62302 0.62389 0.62893 0.63203 0.63998 0.64296 0.64804 0.65350 0.65716 0.66107 0.66748 0.67200 0.67594 0.67880 0.68264 0.68919 0.69087 0.69460 0.69748 0.70497 0.70675 0.71092 0.71436 0.71858 0.71865 0.72454 0.73368 0.73667 0.73875 0.74197 0.74713 0.75061 0.75568 0.76550 0.76750 0.76996 0.77249 0.77666 0.78685 0.80086 0.80427 0.81070 0.81837 0.82236 0.83612 0.83961 0.84500 0.84638 0.85547 0.85900 0.86329 0.86560 0.86724 0.87036 0.87415 0.88302 0.88960 0.89147 0.89926 0.90359 0.90522 0.91029 0.91678 0.91870 0.93092 0.93364 0.93618 0.94517 0.94845 0.95067 0.95675 0.96164 0.96407 0.96815 0.97314 0.98791 0.99495 1.00135 1.00924 1.01064 1.02258 1.02517 1.02847 1.03413 1.04030 1.04608 1.04853 1.05412 1.06129 1.07075 1.07457 1.08317 1.09488 1.10116 1.11365 1.11679 1.12245 1.12529 1.12947 1.13735 1.16251 1.17204 1.18099 1.19407 1.20241 1.20825 1.21298 1.21894 1.23774 1.24852 1.25453 1.26082 1.26628 1.27136 1.28399 1.28874 1.29720 1.30254 1.30884 1.31254 1.32200 1.33727 1.35223 1.35354 1.36924 1.37867 1.38900 1.40158 1.42075 1.42566 1.44225 1.46021 1.46664 1.47168 1.47810 1.48699 1.49824 1.50967 1.51859 1.52401 1.53715 1.53936 1.54601 1.55123 1.55852 1.57419 1.57661 1.58104 1.58319 1.58507 1.59222 1.59906 1.61198 1.62201 1.63086 1.63425 1.64734 1.65278 1.66696 1.67088 1.67626 1.67959 1.69109 1.69502 1.70502 1.71389 1.72147 1.72801 1.74207 1.74459 1.74996 1.75158 1.76386 1.77282 1.78080 1.79669 1.80024 1.81234 1.82388 1.83721 1.84415 1.85237 1.86421 1.87822 1.88890 1.90010 1.90351 1.91456 1.91776 1.92342 1.92512 1.92838 1.94571 1.95634 1.95886 1.96051 1.96840 1.97513 1.99544 2.00628 2.00815 2.02387 2.02512 2.02864 2.04342 2.05705 2.06330 2.06669 2.07789 2.08600 2.09041 2.10101 2.11396 2.12305 2.12933 2.13876 2.14451 2.15809 2.16803 2.18219 2.19728 2.21030 2.22729 2.25217 2.26312 2.26480 2.27728 2.28877 2.31189 2.31683 2.32805 2.33425 2.35662 2.36473 2.37123 2.38224 2.39048 2.40497 2.42050 2.42243 2.42781 2.46374 2.46755 2.47356 2.49437 2.49894 2.51008 2.51422 2.52827 2.53853 2.54791 2.55530 2.56567 2.57151 2.57783 2.58412 2.59432 2.60070 2.61561 2.62296 2.63434 2.64844 2.65860 2.66775 2.66949 2.68052 2.69120 2.70523 2.70897 2.72022 2.72378 2.73103 2.73548 2.75410 2.76313 2.76566 2.77440 2.78117 2.79660 2.80482 2.81530 2.81803 2.82982 2.83329 2.83920 2.84729 2.85340 2.86405 2.87245 2.88351 2.89265 2.89968 2.90950 2.92018 2.93328 2.93854 2.94099 2.96013 2.97888 2.98639 2.99269 3.00219 3.02480 3.03057 3.03449 3.04516 3.05578 3.06511 3.08736 3.11902 3.12116 3.13923 3.16665 3.19567 3.20482 3.23590 3.24211 3.24718 3.26064 3.29814 3.32489 3.33733 3.35334 3.35871 3.36303 3.37420 3.38997 3.42229 3.45159 3.46782 3.47565 3.51337 3.54004 3.58957 3.60033 3.63017 3.64848 3.67432 3.68817 3.72104 3.76190 3.77371 3.78382 3.80886 3.81750 3.84032 3.85492 3.87881 3.93795 3.94530 3.95703 3.97856 4.00561 4.01302 4.01533 4.03151 4.04927 4.08666 4.11554 4.13821 4.14904 4.21445 4.22529 4.26997 4.29271 4.35339 4.37037 4.38386 4.47599 4.56581 4.60622 4.84064 4.85014 4.86764 4.95520 5.02842 5.10505 5.13147 5.16139 5.25511 5.26181 5.33681 5.40755 5.79446 5.82006 6.75537 7.54825 7.61440 7.75156 9.77646 9.91051 23.54640 23.60933 23.71950 23.85769 23.88007 23.89429 23.90358 23.92055 23.93371 23.94566 23.97173 23.98824 24.02725 24.02965 24.07749 24.12416 24.13409 24.14440 25.83053 26.12352 26.14386 26.40885 26.60381 26.85210 35.52520 35.55128 35.60418 35.65887 35.67563 48.00678 50.01879 50.03056 215.76831 215.92911 289.74490 289.80984 289.970981020 .81771 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 Br Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.046236 0.368966 0.362161 -0.310118 -0.447875 0.191571 0.757142 -0.097902 -0.068998 -0.117276 -0.320864 -0.096692 0.420900 0.121078 -0.299443 -0.797660 -0.569363 -0.420674 1.156407 -0.636351 -0.532415 -1.838102 -0.014233 1.030171 -0.264007 -0.109687 -0.067439 -0.285663 0.342571 0.185238 0.195285 0.174783 0.184463 0.199910 0.200663 0.333546 0.204919 0.181116 0.189229 0.184139 0.178295 0.178444 -0.00000 6.4375 5.0548 2.7424 8.6321 -207.7255 -155.5690 -177.7329 0.0636 8.5914 15.5582 -27.3830 24.7735 2.6096 0.0636 8.5914 15.5582 -64.6512 103.2175 57.4113 -105.7822 5.2342 61.6336 30.6821 4.5130 -19.8657 48.7108 -13476.8792 -3176.8566 -2652.7636 543.2169 137.5083 136.5475 -117.6266 52.0451 124.9416 -2668.6755 -2368.0022 -1119.6242 42.2744 83.5275 131.1124 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Chlorantraniliprole CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4613.5366093 RMSD=8.494e-09 PG=C01 [X(C18H14Br1Cl2N5O2)] 0 -4.9063675828 -2.2171744479 -0.0607995636 0 6.8785793206 -0.8882228322 0.4468717 0 -0.7241171996 2.1027825557 1.0155979365 0 0.7056212826 0.2569642278 -1.7453380471 0 1.1139445427 -0.8329932468 2.7784989902 0 0.9506200353 -1.2045378123 0.0019023425 0 -2.1160310613 0.3668642862 -1.0840878622 0 -3.4077282182 -0.0004046859 -0.8999840841 0 2.4149439582 1.0091275658 2.9794049564 0 -2.2097205462 2.058070088 -2.7001671766 0 2.3684029234 -1.1260466809 0.0877959446 0 3.1662561652 -1.5749422545 -0.9765215387 0 2.9520037456 -0.6040091436 1.2573958919 0 -1.2464166235 -0.6301755443 -0.7338667107 0 0.2221944063 -0.4767047125 -0.8816437079 0 4.5563282017 -1.4845696048 -0.8483465972 0 4.3407626218 -0.5314972869 1.3696854406 0 2.5719349072 -2.1572155518 -2.2294955035 0 5.1210142039 -0.970618675 0.3091043214 0 -2.01094279 -1.7020882395 -0.3147857198 0 2.0852815046 -0.1523417389 2.3988684878 0 -1.820545271 1.7085576473 -1.4813925215 0 -3.3330178856 -1.2435160144 -0.4488755325 0 -1.182283548 2.5894664807 -0.6048464348 0 -0.9124389177 3.8827886963 -1.0352209907 0 -1.9647780514 3.3092549123 -3.1065727563 0 -1.3113231425 4.24806785 -2.3151262568 0 1.653520856 1.5527164458 4.0975367418 0 0.476889955 -1.521502901 0.8414018592 0 5.1893357512 -1.8360442405 -1.6535265338 0 4.8031258908 -0.1488507047 2.2699483554 0 3.2976175686 -2.7951752287 -2.7357134732 0 1.6790157883 -2.7462795483 -2.009842796 0 2.2743807304 -1.3632652385 -2.9198579808 0 -1.6642346708 -2.6693297847 0.0079794897 0 3.1764508141 1.5516626863 2.5974945537 0 -0.4128380114 4.5834509799 -0.3787064788 0 -2.2992385027 3.5637707965 -4.1052458412 0 -1.1224152517 5.2459669859 -2.6896044418 0 1.6724315916 0.867142589 4.9470539421 0 0.6122225659 1.7234151445 3.8140505736 0 2.1024011859 2.4993337479 4.3912437202 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H14BrCl2N5O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.9064,-2.2172,-.0608;6.8786,-.8882,.4469;-.7241,2.1028,1.0156;.7056,.257,-1.7453;1.1139,-.833,2.7785;.9506,-1.2045,.0019;-2.116,.3669,-1.0841;-3.4077,-.0004,-.9;2.4149,1.0091,2.9794;-2.2097,2.0581,-2.7002;2.3684,-1.126,.0878;3.1663,-1.5749,-.9765;2.952,-.604,1.2574;-1.2464,-.6302,-.7339;.2222,-.4767,-.8816;4.5563,-1.4846,-.8483;4.3408,-.5315,1.3697;2.5719,-2.1572,-2.2295;5.121,-.9706,.3091;-2.0109,-1.7021,-.3148;2.0853,-.1523,2.3989;-1.8205,1.7086,-1.4814;-3.333,-1.2435,-.4489;-1.1823,2.5895,-.6048;-.9124,3.8828,-1.0352;-1.9648,3.3093,-3.1066;-1.3113,4.2481,-2.3151;1.6535,1.5527,4.0975;.4769,-1.5215,.8414;5.1893,-1.836,-1.6535;4.8031,-.1489,2.2699;3.2976,-2.7952,-2.7357;1.679,-2.7463,-2.0098;2.2744,-1.3633,-2.9199;-1.6642,-2.6693,.008;3.1765,1.5517,2.5975;-.4128,4.5835,-.3787;-2.2992,3.5638,-4.1052;-1.1224,5.246,-2.6896;1.6724,.8671,4.9471;.6122,1.7234,3.8141;2.1024,2.4993,4.3912; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlorantraniliprole CONF25 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 79 35 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1430 A 1260 A 1260 1870 1430 121 121 3399.5464693214 42 42 42 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 -0.0537709425 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 11.870502 0.000000 6.108345 8.189662 0.000000 6.360303 6.650011 3.615794 0.000000 6.798657 6.218565 3.886524 4.671171 0.000000 5.944213 5.953046 3.843266 2.291039 2.806102 0.000000 3.938319 9.209891 3.059333 2.900181 5.176097 3.612897 0.000000 2.804321 10.412030 3.910834 4.207197 5.888121 4.610698 1.355456 0.000000 8.558824 5.471536 3.860871 5.080426 2.264149 3.988744 6.119985 7.069111 0.000000 5.702270 10.058911 4.001990 3.557372 7.029991 5.285219 2.341082 2.985498 7.399010 0.000000 7.357644 4.530694 4.566162 2.835126 2.983191 1.422549 4.869522 5.967116 3.594793 6.234625 0.000000 8.149740 4.034721 5.712198 3.162544 4.343115 2.450216 5.628920 6.760347 4.784479 6.713483 1.403869 0.000000 8.129818 4.019418 4.571548 3.847586 2.396800 2.437711 5.666579 6.742760 2.419909 7.027970 1.407507 2.445200 0.000000 4.045593 8.214395 3.286713 2.370768 4.236644 2.387094 1.368566 2.257316 5.466376 3.467125 3.740045 4.519198 4.646778 0.000000 5.477697 6.800129 3.338980 1.232047 3.784020 1.356834 2.493971 3.661084 4.682259 3.955543 2.442881 3.143665 3.470383 1.483984 0.000000 9.523631 2.725082 6.650300 4.320356 5.042674 3.715168 6.928475 8.101334 5.045368 7.858686 2.406641 1.398891 2.789874 5.866425 4.449901 0.000000 9.507745 2.723849 5.719949 4.851731 3.533838 3.717107 6.965504 8.091512 2.945081 8.135010 2.426300 2.823638 1.395177 5.970866 4.694048 2.423733 0.000000 7.786645 5.226899 6.288257 3.089628 5.381385 2.918115 5.446096 6.494290 6.097788 6.391744 2.544518 1.504062 3.836054 4.375907 3.187805 2.509550 4.327333 0.000000 10.111336 1.764881 6.641573 5.022289 4.708870 4.188231 7.490305 8.668486 4.286341 8.483416 2.765864 2.416427 2.395468 6.461259 5.065596 1.386618 1.387967 3.788180 0.000000 2.951831 8.959135 4.231180 3.641989 4.482037 3.019719 2.209849 2.277980 6.147427 4.457393 4.435377 5.220867 5.320561 1.381711 2.609558 6.592500 6.674720 4.987587 7.196464 0.000000 7.693936 5.227573 3.858982 4.386963 1.245352 2.853072 5.481933 6.409264 1.339668 7.023755 2.523750 3.819104 1.502721 4.598105 3.786564 4.292471 2.508021 5.067357 3.775230 5.152154 0.000000 5.191508 9.280961 2.755454 2.925459 5.763453 4.285516 1.430141 2.403693 6.190903 1.326284 5.295717 5.992033 5.968765 2.521526 3.050878 7.159701 7.149000 5.898961 7.653046 3.609671 5.811614 0.000000 1.890514 10.256964 4.488737 4.499207 5.509986 4.307467 2.116099 1.324540 7.061627 4.150974 5.727828 6.529075 6.543839 2.193470 3.662625 7.903130 7.918399 6.234895 8.492330 1.405756 6.217578 3.473961 0.000000 6.104800 8.841829 1.752888 3.210214 5.332253 4.394530 2.457950 3.427411 5.318306 2.393403 5.185766 6.032432 5.546040 3.222864 3.383871 7.041926 6.644037 6.266150 7.296648 4.380440 5.216972 1.397037 4.397925 0.000000 7.355985 9.255221 2.722085 4.033483 6.394473 5.516113 3.716550 4.617786 5.953707 2.790087 6.092087 6.813665 6.349911 4.535328 4.507345 7.664912 7.270875 7.074518 7.859092 5.737298 6.087822 2.398126 5.699299 1.389504 0.000000 6.962119 10.413969 4.470694 4.277905 7.827568 6.207776 3.573652 4.231428 7.842938 1.338143 6.975124 7.397298 7.650660 4.654556 4.905777 8.402688 8.634125 7.157746 8.955033 5.736703 7.661300 2.285661 5.446389 2.718277 2.393085 0.000000 7.733414 10.054085 4.005095 4.507952 7.592373 6.341602 4.150512 4.944397 7.239327 2.398221 6.942300 7.466460 7.381160 5.128533 5.170109 8.333301 8.268504 7.490973 8.688857 6.316264 7.288503 2.720943 6.142283 2.385931 1.389495 1.390957 0.000000 8.633422 6.825451 3.931168 6.059428 2.778959 4.987057 6.516518 7.280360 1.457900 7.835100 4.874920 6.149527 3.795250 6.042939 5.564125 6.489465 4.359632 7.391780 5.722146 6.594743 2.445223 6.574030 7.304406 5.588295 6.193431 8.250861 7.561578 0.000000 5.502489 6.445023 3.822068 3.147457 2.152261 1.014715 3.741214 4.520666 3.838125 5.707358 2.074157 3.246597 2.672271 2.499144 2.031098 4.415703 4.023519 3.771439 4.706878 2.749308 2.624353 4.594222 4.032058 4.663106 5.887131 6.699587 6.815374 4.630086 0.000000 10.227672 2.857198 7.589961 4.949021 6.103915 4.594122 7.651500 8.823089 6.103794 8.426483 3.390275 2.149270 3.872600 6.612020 5.207312 1.082842 3.400254 2.699200 2.146054 7.324902 5.375120 7.856988 8.627444 7.828308 8.385643 8.931226 8.928197 7.553834 5.341418 0.000000 10.197285 2.859683 6.098661 5.751239 3.786388 4.593507 7.706507 8.802763 2.747300 8.874264 3.412415 3.905464 2.158491 6.771377 5.570005 3.401296 1.081976 5.408950 2.149713 7.451505 2.720903 7.835531 8.647955 7.182475 7.736016 9.309672 8.817159 4.019381 4.758281 4.288290 0.000000 8.648388 5.156414 7.364556 4.124905 6.247009 3.941201 6.483360 7.492817 6.922024 7.340710 3.409052 2.144990 4.567886 5.416905 4.274472 2.619961 4.802779 1.090809 3.990576 5.936038 5.900700 6.931993 7.183495 7.321508 8.075361 8.068111 8.427722 8.264413 4.730169 2.381104 5.858860 0.000000 6.888105 6.043449 6.200141 3.168112 5.187310 2.637166 4.995104 5.886135 6.287867 6.219372 2.738704 2.156773 4.109096 3.829382 2.923377 3.349614 4.838530 1.092039 4.514182 4.192773 5.131306 5.689619 5.460348 6.215403 7.184015 7.151891 7.612898 7.468742 3.327879 3.643876 5.901128 1.774585 0.000000 7.776022 5.723563 6.040885 2.542764 5.839441 3.211576 5.063508 6.182527 6.359977 5.644552 3.018459 2.148675 4.299429 4.208562 3.025190 3.084341 4.833421 1.093387 4.322464 5.026450 5.458108 5.317302 6.128867 5.738632 6.420962 6.311717 6.686556 7.624450 4.171701 3.213110 5.899444 1.769545 1.759351 0.000000 3.274233 8.737542 4.967109 4.153738 4.331996 2.997185 3.258098 3.314714 6.245007 5.475392 4.318595 5.049809 5.209246 2.209764 3.026161 6.390020 6.518018 4.818059 7.001135 1.077005 5.109839 4.626939 2.241985 5.316274 6.677104 6.747906 7.305598 6.749641 2.568368 7.101154 7.300416 5.671302 3.905746 5.078457 0.000000 9.306053 4.927877 4.245063 5.161534 3.158050 4.391818 6.555010 7.615293 1.009996 7.571823 3.757879 4.748616 2.548168 5.951482 4.994628 4.795476 2.683783 6.117275 3.921729 6.780658 2.033159 6.452279 7.711458 5.507321 5.945569 7.877674 7.179454 2.137626 4.451498 5.796503 2.375943 6.881336 6.476278 6.304896 6.924926 0.000000 8.157290 9.153445 2.862638 4.673021 6.452665 5.958582 4.601960 5.500257 5.661188 3.872404 6.367989 7.147944 6.395994 5.291776 5.124587 7.857102 7.198353 7.600715 7.870470 6.485833 6.031853 3.385641 6.518122 2.149223 1.082377 3.387233 2.160898 5.787222 6.288938 8.615070 7.524382 8.588777 7.794960 7.003001 7.370098 5.561700 0.000000 7.521569 11.170244 5.553245 5.053050 8.852530 7.082868 4.402405 4.919939 8.884931 2.061406 7.833445 8.128156 8.585095 5.483048 5.751059 9.115477 9.530777 7.744447 9.752298 6.494611 8.679690 3.248934 6.127622 3.801270 3.383790 1.083508 2.156100 9.324928 7.618151 9.552365 10.240617 8.581178 7.748158 6.826333 7.494891 8.885859 4.299459 0.000000 8.770826 10.558489 4.875118 5.396620 8.476746 7.290452 5.231692 5.995816 7.912104 3.368239 7.778324 8.237242 8.148737 6.194299 6.150258 8.996582 8.927667 8.286557 9.306912 7.396264 8.082302 3.802687 7.212560 3.377395 2.153910 2.152740 1.082461 8.210433 7.799002 9.542879 9.424079 9.175990 8.496240 7.434594 8.379884 7.751229 2.506527 2.493740 0.000000 8.824523 7.101896 4.767242 6.789341 2.811583 5.409935 7.139846 7.794133 2.107873 8.658487 5.298072 6.579060 4.173149 6.560068 6.154903 6.887240 4.676938 7.839561 6.064707 6.917742 2.775436 7.364359 7.656726 6.476063 7.180758 9.168103 8.548258 1.091810 4.898094 7.952578 4.242686 8.664798 7.839341 8.199108 6.930688 2.872468 6.820779 10.246468 9.236007 0.000000 7.810093 7.577980 3.124270 5.750305 2.803447 4.818703 5.768480 6.430683 2.111077 7.107066 5.008850 6.352309 4.174681 5.447704 5.200211 6.898194 4.996155 7.444744 6.314402 5.971797 2.773284 5.827546 6.522280 4.847365 5.522945 7.553201 6.902225 1.092614 4.402777 7.969574 4.842861 8.398120 7.418487 7.591830 6.242167 2.843374 5.177815 8.635900 7.597030 1.772270 0.000000 9.549292 7.060134 4.420570 6.681082 3.831761 5.857609 7.233385 8.037867 2.076460 8.311270 5.633276 6.822347 4.491499 6.875694 6.339978 7.024710 4.829701 8.107904 6.149509 7.531153 3.316811 7.106525 8.184098 5.979816 6.360010 8.568265 7.725735 1.088045 5.604533 8.053814 4.336668 8.958453 8.286714 8.270517 7.753427 2.295474 5.781211 9.627969 8.251172 1.777033 1.776467 0.000000 C18H14BrCl2N5O2 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 0 469.03489999999977 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;3;6;7;8;9;10;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nBr0Cl0Cl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.873,-2.4771,.2472;6.7671,-.4198,-.8409;-.7104,1.7517,1.6971;.2704,.7552,-1.6374;1.5047,-1.3784,2.3305;.8671,-1.0677,-.3845;-2.3927,.484,-.5215;-3.6191,-.0146,-.2303;2.7596,.4515,2.781;-2.825,2.5081,-1.6154;2.2745,-.905,-.5125;2.8867,-1.0165,-1.7709;3.0375,-.6434,.6409;-1.4428,-.4993,-.583;-.029,-.2028,-.9229;4.2739,-.8548,-1.8511;4.4212,-.4951,.5412;2.1004,-1.3167,-3.0175;5.0164,-.5995,-.7083;-2.086,-1.6964,-.3331;2.3711,-.5534,1.9848;-2.216,1.9006,-.6059;-3.4254,-1.321,-.1295;-1.4625,2.5852,.3509;-1.3153,3.9613,.2268;-2.6966,3.8357,-1.7233;-1.9451,4.5983,-.8353;2.1896,.6441,4.1089;.5593,-1.6164,.4117;4.7663,-.9484,-2.8109;5.0221,-.3113,1.422;2.746,-1.7535,-3.7804;1.2799,-2.0079,-2.8136;1.66,-.4025,-3.4247;-1.6564,-2.684,-.3284;3.4237,1.1276,2.4318;-.7311,4.5151,.9504;-3.2099,4.3016,-2.5561;-1.8579,5.669,-.9683;2.3804,-.2256,4.7408;1.1097,.7994,4.0511;2.652,1.5209,4.5576; 0.1830124 0.0738999 0.0674115 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= 1260 RedAO= T EigKep= 1.08D-06 NBF= 1260 NBsUse= 1253 1.00D-06 EigRej= 8.86D-07 NBFU= 1253 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= 1368 1364 1364 1368 1368 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.54115076735 -4613.62713805504 -0.085987287684 -4613.62700768438 0.000130370663 -4613.62763186783 -0.000624183458 -4613.62770015779 -0.000068289957 -4613.62770585748 -0.000005699685 -4613.62770684843 -0.000000990953 -4613.62770688945 -0.000000041016 -4613.62770689925 -0.000000009806 -4613.62770689910 0.000000000151 -4613.62770689996 -0.000000000864 -4613.62770690018 -0.000000000215 -4613.62770690 12 4.603291188779e+03 -1.774719945293e+04 5.130779520337e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7545633337 LenY= 7543587007 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. PT22890.100S 2024-08-22T15:51:39.000 -482.84430 -101.57164 -101.56044 -62.49723 -56.31749 -56.31363 -56.31353 -19.11919 -19.10836 -14.42222 -14.36424 -14.36074 -14.35183 -14.33987 -10.30694 -10.29073 -10.27755 -10.26222 -10.26094 -10.24566 -10.24259 -10.23536 -10.22342 -10.21024 -10.20900 -10.20446 -10.19783 -10.19732 -10.19668 -10.19651 -10.19163 -10.16336 -9.48663 -9.47517 -8.70837 -7.25058 -7.24180 -7.24134 -7.23894 -7.23047 -7.23009 -6.53899 -6.52721 -6.52692 -2.65012 -2.64669 -2.64646 -2.63701 -2.63701 -1.09032 -1.06504 -1.05274 -0.98112 -0.95904 -0.93558 -0.89993 -0.89633 -0.87828 -0.85074 -0.82550 -0.81537 -0.80008 -0.79889 -0.75552 -0.75204 -0.72246 -0.70233 -0.67549 -0.65981 -0.65438 -0.64149 -0.62363 -0.59877 -0.59207 -0.58583 -0.57822 -0.54666 -0.53039 -0.52139 -0.51783 -0.51066 -0.49628 -0.47965 -0.47686 -0.47178 -0.46965 -0.45947 -0.45651 -0.45144 -0.44462 -0.43662 -0.43371 -0.42828 -0.42601 -0.42513 -0.41683 -0.40789 -0.40318 -0.39862 -0.39663 -0.38929 -0.37759 -0.37471 -0.36901 -0.34895 -0.34101 -0.33867 -0.33377 -0.32617 -0.31125 -0.30992 -0.30749 -0.29856 -0.29500 -0.28854 -0.28470 -0.27723 -0.27470 -0.26738 -0.26160 -0.24888 -0.06898 -0.05721 -0.05043 -0.04089 -0.02835 -0.01908 -0.00699 -0.00187 0.00167 0.00450 0.00648 0.01355 0.01855 0.02014 0.02359 0.02939 0.03259 0.03342 0.03717 0.04303 0.04467 0.04747 0.04843 0.05290 0.05560 0.05776 0.05821 0.06500 0.06594 0.06858 0.07435 0.07601 0.07813 0.08420 0.08647 0.08946 0.09238 0.09361 0.09570 0.09940 0.10261 0.10440 0.10769 0.10975 0.11308 0.11601 0.11975 0.12331 0.12423 0.12781 0.12837 0.13266 0.13642 0.13755 0.13974 0.14271 0.14579 0.14958 0.15172 0.15247 0.15477 0.15732 0.16166 0.16439 0.16562 0.16809 0.17089 0.17260 0.17856 0.17994 0.18152 0.18245 0.18407 0.18820 0.18959 0.19158 0.19372 0.19471 0.19615 0.19773 0.20055 0.20206 0.20378 0.20653 0.20891 0.20915 0.21383 0.21682 0.21884 0.22307 0.22466 0.22598 0.22819 0.22826 0.23144 0.23239 0.23700 0.24064 0.24497 0.24658 0.24834 0.24946 0.25224 0.25321 0.25610 0.25786 0.26342 0.26562 0.26666 0.26809 0.27249 0.27409 0.27584 0.27881 0.28297 0.28447 0.28507 0.29024 0.29165 0.29615 0.29917 0.30127 0.30309 0.30502 0.30944 0.31012 0.31133 0.31387 0.31797 0.31911 0.32231 0.32633 0.33265 0.33369 0.33541 0.33761 0.34079 0.34227 0.34399 0.34667 0.34809 0.34915 0.35297 0.35833 0.36193 0.36287 0.36597 0.37039 0.37172 0.37296 0.37726 0.38024 0.38625 0.38689 0.38890 0.39293 0.39565 0.40119 0.40333 0.41009 0.41163 0.41601 0.41859 0.42141 0.42387 0.42650 0.42985 0.43219 0.43374 0.43502 0.43913 0.44362 0.44500 0.45314 0.45440 0.45644 0.46084 0.46491 0.46765 0.47016 0.47430 0.47780 0.48182 0.48375 0.48708 0.48766 0.49235 0.49592 0.49740 0.50381 0.50635 0.51030 0.51358 0.51695 0.52280 0.52543 0.52641 0.53232 0.53536 0.53839 0.53901 0.54466 0.54555 0.54932 0.55488 0.55620 0.55751 0.56310 0.56379 0.56660 0.57230 0.57756 0.57823 0.57954 0.58074 0.58283 0.58791 0.59255 0.59667 0.59958 0.60034 0.60554 0.60692 0.60971 0.61535 0.62105 0.62385 0.62744 0.62859 0.63189 0.63597 0.64021 0.64365 0.64487 0.64907 0.65235 0.65468 0.65804 0.66034 0.66552 0.66654 0.66744 0.67341 0.67729 0.67877 0.68372 0.68449 0.68766 0.69311 0.69465 0.69947 0.70473 0.70671 0.70994 0.71138 0.71365 0.71946 0.72169 0.72505 0.73121 0.73590 0.73720 0.74067 0.74723 0.74755 0.74946 0.75195 0.75725 0.76031 0.76955 0.77040 0.77696 0.77958 0.78174 0.78591 0.79478 0.79773 0.79963 0.80645 0.81120 0.81498 0.81937 0.82147 0.82607 0.82809 0.83511 0.84298 0.84527 0.84778 0.84939 0.85685 0.86164 0.86717 0.87002 0.87923 0.88025 0.88781 0.89026 0.89717 0.89820 0.90682 0.91339 0.91861 0.92225 0.92574 0.93018 0.93124 0.93457 0.94001 0.94106 0.95278 0.95548 0.95786 0.96768 0.97231 0.97880 0.98368 0.98669 0.99113 0.99512 0.99995 1.00879 1.01468 1.01628 1.02350 1.02469 1.03172 1.04231 1.04385 1.04730 1.05362 1.05659 1.05774 1.06422 1.06704 1.06872 1.07266 1.07969 1.08251 1.08430 1.09174 1.09534 1.09740 1.09941 1.10196 1.10807 1.11372 1.11505 1.11760 1.12011 1.12835 1.13183 1.13546 1.14011 1.14496 1.14766 1.15137 1.15468 1.16036 1.16177 1.16213 1.16798 1.17207 1.17714 1.18095 1.18297 1.18711 1.19359 1.19686 1.20248 1.20445 1.20539 1.21232 1.21722 1.22030 1.22269 1.22755 1.23240 1.23925 1.24374 1.24659 1.25078 1.25694 1.25942 1.26223 1.26441 1.27505 1.27600 1.27727 1.28219 1.28423 1.28986 1.29315 1.29826 1.29999 1.30678 1.31412 1.31841 1.32113 1.32546 1.32732 1.33005 1.33504 1.34110 1.34206 1.34583 1.35170 1.35532 1.35838 1.35990 1.36756 1.36992 1.37754 1.37998 1.38507 1.38656 1.38825 1.39725 1.40087 1.40492 1.40883 1.41396 1.41513 1.41750 1.42624 1.43224 1.44070 1.44190 1.44655 1.45400 1.45652 1.46097 1.46729 1.47182 1.47444 1.48050 1.48302 1.48941 1.49332 1.49869 1.49964 1.50566 1.50993 1.51084 1.51786 1.52222 1.52887 1.53444 1.53880 1.54276 1.54434 1.54960 1.55530 1.56056 1.56936 1.57116 1.57714 1.58285 1.59120 1.59463 1.60376 1.61019 1.61252 1.61577 1.63430 1.64057 1.64412 1.64825 1.64982 1.66161 1.66881 1.67005 1.67552 1.68302 1.68682 1.69683 1.69976 1.70154 1.71100 1.71820 1.72294 1.72660 1.73738 1.74254 1.74801 1.75868 1.76665 1.77286 1.77796 1.78238 1.79640 1.80143 1.81011 1.81762 1.82274 1.83005 1.83997 1.85186 1.85355 1.87076 1.87639 1.88515 1.88879 1.89070 1.89710 1.90546 1.92054 1.92206 1.93457 1.94332 1.94530 1.95079 1.95305 1.95964 1.97980 1.98087 1.98535 1.99382 1.99897 2.00365 2.00766 2.01347 2.02732 2.03592 2.03849 2.04563 2.04619 2.05773 2.06705 2.06966 2.07922 2.08917 2.09011 2.09438 2.10455 2.10610 2.11614 2.12081 2.12395 2.12778 2.13232 2.13508 2.14050 2.14756 2.15387 2.16220 2.17266 2.17669 2.18028 2.19055 2.19601 2.20919 2.21399 2.22250 2.22754 2.23592 2.23970 2.24378 2.24789 2.25983 2.26622 2.27931 2.28442 2.30477 2.31061 2.31548 2.32908 2.33871 2.34307 2.35305 2.36237 2.36688 2.37151 2.37673 2.38629 2.39442 2.40114 2.40826 2.42035 2.42761 2.44176 2.45305 2.45380 2.46116 2.46788 2.48045 2.49094 2.50495 2.51347 2.52610 2.52927 2.53825 2.54858 2.55685 2.56311 2.56405 2.58020 2.59547 2.60558 2.61273 2.63027 2.63874 2.64400 2.65602 2.65831 2.66826 2.68877 2.69455 2.69992 2.71149 2.71591 2.72217 2.73273 2.74344 2.75123 2.76474 2.77618 2.78776 2.79450 2.79666 2.80126 2.80714 2.81192 2.81721 2.82263 2.82864 2.84213 2.84449 2.84887 2.86462 2.86700 2.87547 2.87865 2.87942 2.88890 2.89012 2.89528 2.89894 2.90389 2.91528 2.91900 2.92702 2.93239 2.93744 2.94154 2.94591 2.95418 2.95884 2.96871 2.97430 2.97749 2.98160 2.99398 2.99637 3.00395 3.00671 3.01746 3.01929 3.02479 3.03322 3.03765 3.04634 3.05634 3.06072 3.07264 3.08018 3.08926 3.09163 3.10051 3.11031 3.11585 3.13014 3.13473 3.14706 3.15812 3.16201 3.17114 3.17517 3.18492 3.19079 3.20255 3.21249 3.21863 3.22088 3.23123 3.24051 3.25273 3.25623 3.26635 3.26869 3.27656 3.27763 3.28287 3.28790 3.29334 3.29645 3.31240 3.31449 3.32126 3.32693 3.33443 3.33992 3.34690 3.35521 3.36158 3.37071 3.37149 3.37929 3.38259 3.38881 3.39213 3.39833 3.40356 3.41786 3.42286 3.42372 3.42549 3.43473 3.43851 3.44954 3.46196 3.47210 3.47436 3.48016 3.48353 3.49262 3.49976 3.50706 3.51907 3.52203 3.53302 3.54519 3.54883 3.56187 3.56392 3.57234 3.58400 3.59782 3.60040 3.60654 3.61544 3.61615 3.61999 3.63006 3.65217 3.65706 3.66301 3.67304 3.67862 3.68540 3.68930 3.70007 3.70220 3.70798 3.72024 3.72456 3.73960 3.75014 3.75898 3.76093 3.77600 3.78054 3.80014 3.80384 3.81661 3.82263 3.83138 3.83811 3.84635 3.85614 3.85894 3.87127 3.88249 3.89300 3.89876 3.91429 3.92981 3.93832 3.95228 3.96074 3.96352 3.97995 3.98657 3.99213 4.00938 4.02125 4.04744 4.04977 4.06244 4.06954 4.07757 4.08622 4.09187 4.11172 4.12056 4.13309 4.14052 4.14969 4.15947 4.16923 4.17657 4.18109 4.19554 4.20541 4.21285 4.22127 4.22535 4.23200 4.24141 4.25276 4.25891 4.26792 4.27809 4.27911 4.28982 4.29591 4.30163 4.30338 4.31568 4.32091 4.33020 4.33831 4.34603 4.35781 4.35931 4.36851 4.37207 4.37543 4.37732 4.38967 4.40219 4.40429 4.40988 4.41443 4.42473 4.43092 4.43932 4.44423 4.45463 4.45678 4.47347 4.47446 4.48839 4.49831 4.49902 4.50268 4.51399 4.52496 4.53254 4.54443 4.54804 4.56056 4.56628 4.59751 4.60888 4.61159 4.62743 4.63237 4.65220 4.66928 4.68206 4.68852 4.70312 4.70572 4.71832 4.73674 4.74538 4.75565 4.77050 4.79100 4.81659 4.84922 4.85320 4.86469 4.88085 4.88968 4.90585 4.93611 4.94581 4.95556 4.97527 4.97829 4.98880 4.99437 5.01142 5.04721 5.08480 5.13304 5.13531 5.14469 5.15564 5.16182 5.18013 5.18234 5.18680 5.22274 5.23351 5.25545 5.26676 5.26948 5.27698 5.27814 5.28777 5.30406 5.31932 5.36052 5.37322 5.37860 5.40534 5.43798 5.44786 5.47098 5.49180 5.50902 5.51748 5.55073 5.59990 5.60911 5.62913 5.63261 5.63766 5.65508 5.68568 5.69810 5.72562 5.76788 5.77746 5.79899 5.80640 5.82350 5.83064 5.85520 5.86846 5.90107 5.91386 5.93288 5.96634 5.99590 6.00781 6.02750 6.09351 6.11359 6.12634 6.13517 6.14505 6.25852 6.28431 6.32479 6.38452 6.40754 6.45454 6.51994 6.62531 6.76362 6.85286 6.90164 6.95465 6.98820 7.02289 7.08130 7.09639 7.12443 7.13306 7.14769 7.17200 7.18000 7.19570 7.20849 7.21205 7.24180 7.25259 7.27142 7.27858 7.28522 7.29987 7.30934 7.31915 7.32623 7.33178 7.35615 7.36932 7.37380 7.37881 7.39236 7.40412 7.42015 7.43353 7.44195 7.44607 7.46315 7.46525 7.46754 7.47783 7.49024 7.52043 7.52723 7.53956 7.55692 7.58121 7.58812 7.61321 7.61527 7.62207 7.65137 7.65889 7.66990 7.67745 7.69358 7.70517 7.73004 7.75406 7.75949 7.78213 7.79189 7.84286 7.85627 7.87081 7.88406 7.93597 7.94021 7.94530 7.95698 7.96212 7.98994 8.00547 8.01289 8.05110 8.05750 8.08377 8.08652 8.10509 8.12020 8.14552 8.17096 8.18421 8.19909 8.22074 8.27388 8.27709 8.32603 8.32823 8.35943 8.39243 8.40449 8.44528 8.45731 8.54586 8.65031 8.68852 8.71863 8.73997 8.75947 8.77380 8.82255 8.90004 9.02754 9.38145 10.03026 10.18083 10.20456 10.38358 10.38752 10.47182 10.48938 10.49071 10.50664 10.61169 10.64767 10.69895 10.70887 10.76097 10.79050 10.81031 10.85587 10.93997 11.04161 11.17268 11.18251 11.24162 11.33119 11.38512 11.44096 11.54496 12.20660 14.46202 14.47838 14.47981 14.51133 14.67056 14.68983 14.82349 14.85785 15.11138 15.12049 24.07887 24.23103 24.37294 24.46659 24.55645 24.89375 24.95159 24.97254 25.16407 25.16591 25.19507 25.25039 25.36012 25.37536 25.38685 25.49301 25.67418 25.76022 26.06581 26.52830 27.06118 27.28754 28.16388 28.62698 36.16444 36.17537 36.19699 36.21402 36.35044 48.25117 50.42888 50.46237 216.04181 216.22949 289.79076 289.93364 290.406821021 .11993 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 Br Cl Cl O O N N N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.068892 -0.290565 -0.587109 -0.783318 -0.849611 -0.770649 -0.170615 -0.842560 -0.624090 -1.133947 -0.034996 0.489643 0.312458 0.824534 0.867169 -0.599601 -0.244339 -0.485911 0.482036 -0.578462 0.820741 0.274845 0.263960 1.496643 -0.329500 0.056498 -0.089961 -0.099157 0.329435 0.158361 0.171956 0.152133 0.194342 0.202484 0.197446 0.274736 0.174951 0.166725 0.166336 0.164201 0.182200 0.159448 -0.00000 6.3400 5.0133 2.7319 8.5319 -207.4421 -155.5685 -177.3788 -0.2598 8.7070 15.5040 -27.3123 24.5613 2.7510 -0.2598 8.7070 15.5040 -66.9855 100.8139 56.9524 -102.8904 7.2504 61.2700 29.5430 4.3701 -19.2474 47.5938 -13481.3120 -3188.6705 -2657.4157 525.2810 144.8191 133.5652 -113.6043 52.6449 122.8828 -2669.1001 -2362.4017 -1117.8043 43.7846 82.1695 131.3893 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GUADALIX ALCAMI 2024-08-22T00:00:00.000 0 Single Point Chlorantraniliprole CONF25 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4613.6277069 RMSD=4.994e-09 Dipole=2.4299582,2.0984672,0.9793465 Quadrupole=-21.873713,22.7513053,-0.8775923,1.8082081,3.0494439,6.229223 PG=C01 [X(C18H14Br1Cl2N5O2)] 0 -4.9063675828 -2.2171744479 -0.0607995636 0 6.8785793206 -0.8882228322 0.4468717 0 -0.7241171996 2.1027825557 1.0155979365 0 0.7056212826 0.2569642278 -1.7453380471 0 1.1139445427 -0.8329932468 2.7784989902 0 0.9506200353 -1.2045378123 0.0019023425 0 -2.1160310613 0.3668642862 -1.0840878622 0 -3.4077282182 -0.0004046859 -0.8999840841 0 2.4149439582 1.0091275658 2.9794049564 0 -2.2097205462 2.058070088 -2.7001671766 0 2.3684029234 -1.1260466809 0.0877959446 0 3.1662561652 -1.5749422545 -0.9765215387 0 2.9520037456 -0.6040091436 1.2573958919 0 -1.2464166235 -0.6301755443 -0.7338667107 0 0.2221944063 -0.4767047125 -0.8816437079 0 4.5563282017 -1.4845696048 -0.8483465972 0 4.3407626218 -0.5314972869 1.3696854406 0 2.5719349072 -2.1572155518 -2.2294955035 0 5.1210142039 -0.970618675 0.3091043214 0 -2.01094279 -1.7020882395 -0.3147857198 0 2.0852815046 -0.1523417389 2.3988684878 0 -1.820545271 1.7085576473 -1.4813925215 0 -3.3330178856 -1.2435160144 -0.4488755325 0 -1.182283548 2.5894664807 -0.6048464348 0 -0.9124389177 3.8827886963 -1.0352209907 0 -1.9647780514 3.3092549123 -3.1065727563 0 -1.3113231425 4.24806785 -2.3151262568 0 1.653520856 1.5527164458 4.0975367418 0 0.476889955 -1.521502901 0.8414018592 0 5.1893357512 -1.8360442405 -1.6535265338 0 4.8031258908 -0.1488507047 2.2699483554 0 3.2976175686 -2.7951752287 -2.7357134732 0 1.6790157883 -2.7462795483 -2.009842796 0 2.2743807304 -1.3632652385 -2.9198579808 0 -1.6642346708 -2.6693297847 0.0079794897 0 3.1764508141 1.5516626863 2.5974945537 0 -0.4128380114 4.5834509799 -0.3787064788 0 -2.2992385027 3.5637707965 -4.1052458412 0 -1.1224152517 5.2459669859 -2.6896044418 0 1.6724315916 0.867142589 4.9470539421 0 0.6122225659 1.7234151445 3.8140505736 0 2.1024011859 2.4993337479 4.3912437202