Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Chlorantraniliprole CONF99octanol EM64L-G16RevC.01 10-Sep-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=n-Octanol) 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:-4.7695,-2.1111,.2439;7.0298,-1.4191,-.1439;-2.3821,1.8044,-2.9798;.8085,.8149,-.7548;3.0265,-.121,3.5191;1.1066,-1.1244,.3965;-2.0068,.6577,-.1995;-3.2904,.2451,-.1099;2.0417,1.3179,2.0668;-1.3321,2.6805,.771;2.5329,-1.1604,.2529;3.0839,-1.8859,-.815;3.3479,-.5174,1.187;-1.1228,-.3747,-.0628;.3412,-.1697,-.1792;4.474,-1.9523,-.9256;4.7364,-.6071,1.0789;2.1934,-2.5706,-1.8164;5.2753,-1.3166,.0164;-1.8755,-1.5219,.1177;2.782,.2404,2.3611;-1.7325,2.0558,-.3262;-3.2041,-1.0632,.0745;-1.8941,2.6942,-1.5562;-1.629,4.0563,-1.6375;-1.069,3.9881,.6912;-1.2075,4.7149,-.4883;1.4049,2.1259,3.0982;.6614,-1.8895,.8879;4.9251,-2.5016,-1.7427;5.3717,-.1257,1.8112;1.5559,-1.8436,-2.3293;2.7829,-3.0971,-2.5681;1.5323,-3.2936,-1.3293;-1.525,-2.5353,.2241;1.8769,1.5478,1.0948;-1.7403,4.5808,-2.5783;-.7405,4.4719,1.6045;-.9857,5.7746,-.5092;2.1392,2.4409,3.8426;.6142,1.5647,3.604;.972,3.0064,2.628; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6483274/Gau-386853.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6483274/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Chlorantraniliprole CONF99 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1.8913 1.7648 1.7483 1.2325 1.2374 1.434 1.3523 1.0124 1.3512 1.3661 1.4304 1.3241 1.34 1.4568 1.0123 1.3245 1.3362 1.4037 1.3965 1.3961 1.5049 1.3956 1.5077 1.4828 1.3839 1.3906 1.0829 1.3866 1.0823 1.0945 1.0908 1.0941 1.4063 1.0775 1.3953 1.39 1.39 1.0828 1.3923 1.0845 1.0829 1.092 1.0936 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 122.5495 117.842 119.4238 112.1673 119.1134 128.5691 104.4252 122.1374 118.9109 118.8614 118.1365 118.6584 120.1298 121.1819 118.4069 120.6054 120.9875 119.9504 122.2253 117.7802 121.7746 106.7154 131.4354 123.2426 121.4284 115.3263 119.8905 119.9098 120.1993 118.6136 120.1945 121.1912 110.7447 110.9989 111.2221 108.2081 107.2001 108.3246 118.9981 119.0592 121.9425 103.8531 127.9964 128.1042 123.3401 120.512 116.1329 116.4616 120.2048 123.3333 120.3999 126.7629 112.8369 121.1524 120.289 118.5431 118.2769 120.3869 121.3329 122.8096 116.4825 120.7072 118.8981 120.6481 120.4532 110.4047 111.0341 108.4685 108.5985 109.1889 109.1174 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -90.3977 91.5674 84.6288 -93.4061 -7.5896 173.0143 177.4595 -1.9365 -0.4863 -176.4091 177.5589 0.3647 -6.9979 175.8078 101.7615 -78.0298 -73.4075 106.8011 -179.3928 0.4277 -2.9531 178.4529 -179.4571 1.949 53.2591 -67.2468 172.8609 -130.2352 109.2588 -10.6334 -179.8708 -0.0867 0.4697 -179.8309 -178.0139 2.1588 -0.0005 -179.8278 177.0051 -0.5267 -0.9793 -178.5112 0.5002 -179.7227 -179.6732 0.1038 60.548 -179.2344 -58.5493 -119.2748 0.9428 121.6279 1.4304 -178.8591 179.0705 -1.219 117.4506 -63.9128 -60.1324 118.5042 -20.4477 158.9603 155.9671 -24.6249 -0.0883 177.5768 -176.9064 0.7587 179.8549 -0.0247 0.0785 -179.8012 179.1734 -0.9471 -0.5341 179.3455 179.5888 -0.2179 1.9272 -177.8795 -1.9893 179.4419 178.2343 -0.3345 -178.2094 1.1441 0.3721 179.7256 -0.0213 179.7031 -179.3684 0.356 -0.4182 179.8569 179.8948 0.1699 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3369.6225241948 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= 1.25D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 8.80D-07 NBFU= 738 Berny optimization. local minimum Step number 21 out of a maximum of 221 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00325 0.00483 0.00992 0.01086 0.01174 0.01399 0.01490 0.01655 0.01736 0.01782 0.01901 0.02075 0.02139 0.02151 0.02172 0.02189 0.02195 0.02206 0.02207 0.02219 0.02221 0.02234 0.02243 0.02280 0.02324 0.02331 0.02441 0.02508 0.02834 0.03384 0.03429 0.03880 0.05730 0.07062 0.07166 0.07394 0.07524 0.08027 0.14186 0.15864 0.15934 0.15935 0.15967 0.15982 0.16000 0.16003 0.16016 0.16030 0.16048 0.16132 0.16180 0.16238 0.18655 0.20116 0.22033 0.22607 0.23343 0.23464 0.23519 0.23715 0.23808 0.24752 0.24850 0.24929 0.24979 0.24984 0.25004 0.25022 0.25043 0.25182 0.25258 0.25987 0.27630 0.28501 0.29000 0.29666 0.30704 0.32014 0.32890 0.34315 0.34357 0.34408 0.34537 0.34747 0.35036 0.35458 0.35613 0.35641 0.35675 0.35738 0.35908 0.36374 0.37451 0.40289 0.40817 0.41325 0.42730 0.42860 0.43157 0.45137 0.45371 0.45559 0.45920 0.46343 0.46532 0.46670 0.47102 0.47494 0.48968 0.50281 0.52980 0.54527 0.56163 0.58424 0.58645 0.59840 0.87624 0.89233 0.93046 -1.47337951e-07 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 3.57488 3.33459 3.30359 2.32968 2.33950 2.71016 2.55655 1.91433 2.55297 2.58171 2.70368 2.50272 2.53186 2.75239 1.91536 2.50285 2.52639 2.65501 2.64014 2.63709 2.84419 2.63890 2.85154 2.80152 2.61527 2.62788 2.04645 2.61915 2.04520 2.06728 2.06122 2.06846 2.65747 2.03534 2.63630 2.62671 2.62726 2.04607 2.63056 2.04866 2.04656 2.06210 2.06715 2.05710 2.14733 2.04820 2.06910 1.95787 2.08400 2.23749 1.82216 2.13607 2.07081 2.07078 2.06163 2.06198 2.10664 2.11384 2.06838 2.10489 2.10991 2.09190 2.14345 2.04713 2.12929 1.86266 2.28772 2.15552 2.11824 2.00943 2.09178 2.09278 2.09863 2.07232 2.09736 2.11350 1.93658 1.93632 1.93846 1.89156 1.87154 1.88712 2.07747 2.07769 2.12802 1.81222 2.23118 2.23906 2.15680 2.09908 2.02641 2.02932 2.10025 2.15362 2.10062 2.21281 1.96975 2.11431 2.10049 2.06810 2.06469 2.10090 2.11754 2.14268 2.03045 2.11004 2.07561 2.10521 2.10236 1.92049 1.94301 1.89256 1.89700 1.90481 1.90563 -1.62794 1.55399 1.30460 -1.79666 -0.22508 2.91573 3.12793 -0.01444 -0.01452 -3.06984 3.07336 0.01250 -0.16390 3.05843 1.76457 -1.37440 -1.27531 1.86890 -3.12594 0.01112 -0.05378 3.13345 -3.08107 0.10617 0.80242 -1.30187 2.88461 -2.45348 1.72541 -0.37129 -3.13779 0.00109 0.00619 3.14149 -3.10287 0.03789 -0.00179 3.13897 3.08923 -0.01087 -0.01082 -3.11091 0.00656 -3.13678 -3.13420 0.00565 0.98695 3.09073 -1.09303 -2.15549 -0.05172 2.04771 0.01836 -3.12585 3.12070 -0.02350 2.05652 -1.12910 -1.04457 2.05299 -0.42598 2.71638 2.61297 -0.52785 -0.00504 3.09804 -3.05578 0.04730 -3.14107 0.00129 0.00227 -3.13856 3.12853 -0.01383 -0.01043 3.13040 3.13281 -0.00390 0.02996 -3.10674 -0.03480 3.13246 3.10961 -0.00632 -3.11188 0.01922 0.00426 3.13535 0.00240 3.13994 -3.12859 0.00895 -0.00798 3.13766 3.14019 0.00264 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00001 0.00001 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0.00014 0.00011 0.00003 0.00006 0.00006 0.00010 0.00013 0.00015 0.00007 0.00009 -0.00051 -0.00034 -0.00035 -0.00019 0.00031 0.00033 0.00014 0.00017 0.00004 0.00007 0.00001 0.00005 -0.00020 -0.00023 -0.00018 -0.00021 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 0.00001 -0.00000 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00005 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00005 0.00005 -0.00001 -0.00005 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00000 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00000 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-0.00005 -0.00006 3.57487 3.33461 3.30359 2.32968 2.33950 2.71014 2.55658 1.91434 2.55299 2.58171 2.70366 2.50272 2.53184 2.75238 1.91535 2.50284 2.52640 2.65500 2.64014 2.63709 2.84419 2.63889 2.85154 2.80151 2.61527 2.62788 2.04645 2.61915 2.04520 2.06727 2.06122 2.06847 2.65745 2.03535 2.63633 2.62670 2.62726 2.04607 2.63056 2.04867 2.04656 2.06212 2.06715 2.05708 2.14728 2.04820 2.06911 1.95788 2.08401 2.23752 1.82216 2.13606 2.07082 2.07079 2.06162 2.06202 2.10659 2.11385 2.06836 2.10490 2.10992 2.09190 2.14341 2.04717 2.12934 1.86265 2.28767 2.15551 2.11825 2.00943 2.09179 2.09279 2.09861 2.07231 2.09736 2.11351 1.93661 1.93630 1.93846 1.89157 1.87154 1.88710 2.07747 2.07770 2.12802 1.81223 2.23115 2.23908 2.15679 2.09908 2.02642 2.02932 2.10024 2.15362 2.10062 2.21281 1.96975 2.11433 2.10047 2.06810 2.06469 2.10089 2.11756 2.14269 2.03044 2.11004 2.07560 2.10521 2.10236 1.92057 1.94296 1.89257 1.89699 1.90484 1.90557 -1.62793 1.55401 1.30435 -1.79690 -0.22491 2.91588 3.12837 -0.01402 -0.01447 -3.07031 3.07336 0.01260 -0.16332 3.05910 1.76474 -1.37410 -1.27575 1.86860 -3.12604 0.01094 -0.05387 3.13339 -3.08126 0.10600 0.80351 -1.30078 2.88579 -2.45229 1.72660 -0.37000 -3.13763 0.00111 0.00629 3.14152 -3.10287 0.03783 -0.00180 3.13890 3.08924 -0.01091 -0.01080 -3.11095 0.00657 -3.13677 -3.13413 0.00571 0.98631 3.09011 -1.09369 -2.15620 -0.05239 2.04699 0.01834 -3.12589 3.12073 -0.02350 2.05612 -1.12953 -1.04503 2.05251 -0.42611 2.71626 2.61272 -0.52809 -0.00524 3.09801 -3.05588 0.04737 -3.14104 0.00127 0.00231 -3.13857 3.12850 -0.01382 -0.01044 3.13044 3.13296 -0.00366 0.02996 -3.10667 -0.03519 3.13220 3.10936 -0.00644 -3.11167 0.01945 0.00435 3.13546 0.00243 3.13997 -3.12858 0.00896 -0.00810 3.13753 3.14013 0.00258 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.001680 0.000488 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.010682e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.8917 1.7646 1.7482 1.2328 1.238 1.4342 1.3529 1.013 1.351 1.3662 1.4307 1.3244 1.3398 1.4565 1.0136 1.3245 1.3369 1.405 1.3971 1.3955 1.5051 1.3964 1.509 1.4825 1.3839 1.3906 1.0829 1.386 1.0823 1.094 1.0907 1.0946 1.4063 1.0771 1.3951 1.39 1.3903 1.0827 1.392 1.0841 1.083 1.0912 1.0939 1.0886 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 42 123.0329 117.3535 118.5507 112.1779 119.4041 128.1989 104.4023 122.3879 118.6489 118.647 118.1229 118.143 120.7017 121.114 118.5095 120.6014 120.8892 119.857 122.8109 117.2917 121.9993 106.7226 131.0767 123.5021 121.3661 115.1318 119.85 119.9074 120.2426 118.7352 120.1702 121.0945 110.9579 110.9431 111.0657 108.3784 107.2314 108.124 119.0304 119.0431 121.9265 103.8327 127.8371 128.2887 123.5753 120.2683 116.1048 116.2715 120.3352 123.3931 120.3567 126.7845 112.8582 121.141 120.349 118.4935 118.2983 120.3726 121.3263 122.7667 116.3359 120.8964 118.9235 120.6196 120.4565 110.0362 111.3264 108.4355 108.69 109.1373 109.1847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 Grimme-D3 -0.0538042862 PCM SMD-Coulomb. 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0.000000 7.888507 10.978042 2.878743 4.885223 8.746847 7.009624 4.596966 5.237574 6.507682 3.872227 7.700667 8.402732 8.022870 5.590150 5.698437 9.323668 8.999622 8.460986 9.581274 6.678723 7.725703 3.382604 6.418830 2.150884 1.082731 3.389952 2.161124 6.466706 7.685433 9.998100 9.452689 7.531921 9.201646 8.907433 7.655054 5.732464 0.000000 7.825483 10.164195 5.552652 4.732565 6.008932 5.960731 4.401808 5.219207 4.215687 2.061206 6.704653 7.946375 6.506771 5.127367 5.100030 8.860145 7.614299 8.505738 8.698355 6.264096 5.465477 3.246892 6.237154 3.806073 3.388276 1.084106 2.159366 3.296944 6.450709 9.837520 7.766037 7.968954 9.507180 8.688447 7.165185 4.121624 4.303294 0.000000 8.783444 10.983755 4.880969 5.339341 7.837917 7.222752 5.226688 6.007827 5.711343 3.366612 7.847996 8.858309 7.777339 6.160929 6.098285 9.697916 8.741222 9.277277 9.630456 7.373469 7.046333 3.796951 7.213693 3.378184 2.153964 2.153823 1.082994 5.153542 7.888945 10.550262 8.943257 8.539476 10.147688 9.664960 8.352379 5.247061 2.504843 2.497663 0.000000 9.439767 7.356446 7.999251 4.934527 2.654332 5.077380 6.182159 7.301298 2.097908 4.656540 5.084869 6.413451 4.124271 5.956456 5.122769 6.869614 4.826424 7.556614 6.179646 7.035293 2.685387 5.666918 7.732457 6.538309 6.501305 4.582162 5.580086 1.091217 5.580087 7.941570 4.550440 7.524656 8.483118 7.772219 7.465588 2.935321 7.378254 4.038839 5.871102 0.000000 7.791372 8.044969 6.923074 4.218168 3.052835 4.264477 4.729564 5.718677 2.115859 3.285202 4.764562 6.163856 4.243493 4.614601 4.137795 6.951740 5.342014 7.033009 6.590060 5.604404 2.884591 4.351081 6.153485 5.445915 5.637371 3.553615 4.801547 1.093890 4.606102 8.019401 5.400516 6.885460 8.062697 7.079229 6.129665 2.754166 6.641763 3.126879 5.334906 1.775491 0.000000 8.622909 7.923220 6.462004 3.952722 3.838289 4.815694 5.018286 6.178975 2.075852 3.215163 5.089031 6.383577 4.481380 5.092026 4.391565 7.034604 5.391516 7.311041 6.595587 6.331003 3.308914 4.217403 6.843253 4.921512 4.753668 2.926381 3.818905 1.088568 5.455105 8.067552 5.373347 7.023811 8.263029 7.607135 6.966836 2.318300 5.616552 2.527949 4.142665 1.776114 1.778817 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:-4.5164,-2.8255,.8217;6.9152,-.8867,-.989;-3.0054,1.2729,-2.7328;.4428,.7675,-.8914;3.3916,.9393,2.9048;1.1347,-.9422,.4463;-2.2507,.2965,.0382;-3.4445,-.2954,.2609;2.0489,1.9264,1.3604;-1.8017,2.4282,.8942;2.5217,-.8884,.0853;2.9944,-1.8061,-.8678;3.3849,.02,.703;-1.2119,-.5858,.1336;.1866,-.1868,-.1542;4.3521,-1.7917,-1.1902;4.7442,.0148,.3834;2.0548,-2.7819,-1.5237;5.2025,-.8866,-.5645;-1.7644,-1.8221,.419;2.9261,.9954,1.759;-2.1934,1.7136,-.1499;-3.146,-1.567,.48;-2.5416,2.276,-1.3782;-2.4826,3.6579,-1.5154;-1.7391,3.757,.7606;-2.074,4.412,-.4212;1.5087,2.929,2.2684;.8394,-1.7022,1.0475;4.7399,-2.4861,-1.9251;5.4199,.7065,.8696;1.2287,-2.2597,-2.0152;2.5754,-3.3823,-2.2709;1.6159,-3.4616,-.7864;-1.2543,-2.7644,.5283;1.6753,1.871,.4198;-2.7406,4.1261,-2.4569;-1.4152,4.3133,1.6329;-2.013,5.4913,-.4868;2.3118,3.3637,2.8658;.7652,2.4951,2.9433;1.04,3.7129,1.6761; 0.1756142 0.0739199 0.0624123 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= 744 744 744 744 744 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= 1.21D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 8.92D-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= 744 744 744 744 744 MxSgAt= 42 MxSgA2= 42. 1 -6.27665999e-01 8.64128049e-01 -1.43827323e+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 -0.000119333 -0.000040320 -0.000016527 -0.000053776 -0.000016362 0.000001149 0.000055816 -0.000128987 -0.000088588 -0.000033740 -0.000017103 -0.000168866 0.000224935 -0.000116413 0.000326919 0.000107162 -0.000090119 -0.000429609 -0.001006480 0.000072741 0.000026654 -0.000045151 0.000278198 0.000245457 0.000295800 0.000719461 0.000051532 -0.000208119 -0.000571680 0.000257995 -0.000589908 -0.000187751 -0.000309849 0.000021400 -0.000203532 -0.000194080 0.000355525 0.000052641 0.000464572 0.000963775 -0.000345577 0.000610234 -0.000087845 0.000110646 0.000222723 -0.000318304 -0.000027581 -0.000004901 0.000460374 -0.000009103 -0.000062455 -0.000002295 0.000226325 -0.000371688 -0.000055295 0.000046613 0.000276285 -0.000456876 -0.000002555 -0.000506708 -0.000411488 -0.000240496 -0.000274983 0.000381045 0.000585470 -0.000496010 0.000517303 -0.000284933 -0.000076609 -0.000096483 0.000015662 0.000117482 0.000010542 -0.000026105 -0.000064608 0.000165091 0.000585808 -0.000096908 0.000058289 -0.000064982 0.000077422 0.000099229 0.000157439 0.000115752 -0.000177668 -0.000131199 0.000063438 0.000028484 -0.000014015 -0.000029233 0.000061593 0.000052742 -0.000036485 -0.000052042 -0.000021905 0.000188353 0.000094669 -0.000094453 0.000050166 0.000110721 0.000024452 0.000040801 0.000142218 0.000073297 0.000201200 -0.000214390 -0.000174024 -0.000011476 -0.000000143 -0.000009900 -0.000001627 -0.000031983 -0.000270791 0.000094199 -0.000060392 0.000030331 0.000010126 0.000022137 -0.000045629 0.000038596 -0.000066752 0.000026794 -0.000095158 -0.000087646 0.000076897 -0.000144686 0.001006480 0.000257958 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4613.53719100831 -4613.53783387352 -0.000642865209 -4613.53783373206 0.000000141463 -4613.53783996863 -0.000006236574 -4613.53784021309 -0.000000244462 -4613.53784027047 -0.000000057375 -4613.53784027612 -0.000000005647 -4613.53784027704 -0.000000000923 -4613.53784027699 0.000000000055 -4613.53784027753 -0.000000000540 -4613.53784027755 -0.000000000021 -4613.53784027711 0.000000000432 -4613.53784028 12 4.603676804158e+03 -1.768350551470e+04 5.097609395879e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323414597 LenY= 11322817841 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) PT126832.900S 2024-09-10T10:50:17.000 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 -0.048044 0.381447 0.217442 -0.252742 -0.441241 0.058940 0.683757 0.040335 -0.107690 -0.039626 -0.041922 0.225944 -0.355011 0.225436 -0.438652 -0.902070 -0.395613 -0.455472 1.145158 -0.586635 -0.073390 -1.724376 -0.251498 1.290796 -0.504932 -0.138337 -0.043544 -0.311473 0.339753 0.177345 0.185262 0.194859 0.170059 0.184466 0.192807 0.318984 0.199455 0.176679 0.182414 0.173380 0.180802 0.166747 -0.00000 -482.84666 -101.57239 -101.56226 -62.49940 -56.31989 -56.31582 -56.31573 -19.12154 -19.10294 -14.42395 -14.36651 -14.36588 -14.34551 -14.34196 -10.31268 -10.28743 -10.27919 -10.26487 -10.26379 -10.24963 -10.24658 -10.23550 -10.22695 -10.21405 -10.20972 -10.20784 -10.20217 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2.05444 2.06492 2.06665 2.07974 2.08313 2.08816 2.10337 2.10915 2.11354 2.12420 2.13498 2.14320 2.15350 2.16001 2.17803 2.19037 2.20468 2.22352 2.23640 2.25402 2.26312 2.26407 2.27253 2.29034 2.29474 2.30690 2.31572 2.33211 2.34228 2.36724 2.37326 2.38749 2.38879 2.39229 2.41801 2.42722 2.43908 2.45493 2.46477 2.47322 2.48006 2.48662 2.50764 2.51399 2.53375 2.53915 2.54561 2.55483 2.56307 2.56732 2.57550 2.59192 2.59733 2.60213 2.61388 2.62711 2.63667 2.64655 2.65608 2.66459 2.69012 2.69513 2.70475 2.71536 2.71953 2.72875 2.73529 2.75108 2.75345 2.76392 2.76810 2.77303 2.78270 2.79051 2.79357 2.80051 2.80649 2.80843 2.82587 2.82874 2.84194 2.85051 2.86309 2.86486 2.87467 2.88584 2.89621 2.89875 2.91570 2.92821 2.93779 2.94846 2.96454 2.97227 2.97958 2.98603 2.99588 3.01829 3.02044 3.03350 3.04421 3.04615 3.05798 3.06845 3.07881 3.11848 3.13653 3.16003 3.17629 3.18838 3.20503 3.21730 3.22949 3.24377 3.25784 3.31239 3.33363 3.34296 3.35055 3.36450 3.37972 3.38563 3.38875 3.41608 3.44219 3.47766 3.48971 3.51893 3.55161 3.59161 3.61246 3.65171 3.66371 3.67096 3.71119 3.74024 3.77343 3.77831 3.79271 3.80222 3.83047 3.84909 3.85540 3.88343 3.94450 3.97425 3.98156 4.00795 4.01240 4.02083 4.03001 4.03888 4.04722 4.08666 4.11882 4.13924 4.15035 4.22383 4.23389 4.25184 4.29873 4.34317 4.37292 4.38979 4.49381 4.57273 4.61659 4.84306 4.85585 4.86030 4.95452 5.01559 5.09232 5.12337 5.19927 5.24016 5.25771 5.35584 5.41840 5.76794 5.83860 6.76031 7.55209 7.61323 7.75272 9.77693 9.82886 23.53751 23.61298 23.71670 23.86705 23.88976 23.89977 23.91509 23.92444 23.93062 23.95307 23.98229 23.98929 24.02862 24.04146 24.08164 24.12028 24.12718 24.15118 25.83204 25.90568 26.14217 26.26797 26.59266 26.74006 35.53246 35.55406 35.61045 35.65096 35.67724 48.01152 50.02242 50.03902 215.76875 215.83148 289.74879 289.80866 289.971581020 .82358 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 -0.047424 0.383225 0.215378 -0.273576 -0.442568 0.016708 0.669202 0.051408 -0.117928 -0.026067 -0.128573 0.250670 -0.313101 0.270688 -0.398041 -0.893584 -0.388317 -0.478704 1.111807 -0.521811 -0.071265 -1.729384 -0.284664 1.297012 -0.527820 -0.175392 0.009283 -0.317391 0.342723 0.177660 0.185302 0.191455 0.172425 0.187375 0.194986 0.319666 0.199739 0.177867 0.182689 0.175145 0.179461 0.173733 -0.00000 -7.15214863e-01 5.55750690e-01 -1.36726134e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8179 1.4126 -3.4752 4.1686 -232.6599 -140.5879 -204.0057 -15.5195 -11.5557 -0.2609 -40.2420 51.8299 -11.5879 -15.5195 -11.5557 -0.2609 -212.0237 63.8838 -43.5584 -79.2540 -6.8834 -59.8289 -100.8972 -31.6658 -4.6364 22.2423 -14552.6590 -4031.4416 -2312.3865 485.0494 -203.2652 95.5050 -83.3537 -283.7143 -87.9943 -2876.0859 -2808.1242 -1062.2608 -54.1827 -0.1948 27.4864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4613.5378403 1.758E-9 1.008E-5 -28.2317793,39.3474181,-11.1156388,-2.4785836,-12.2166183,6.6571724 C01 [X(C18H14Br1Cl2N5O2)] -0.4197135 0.8093766 -1.3632846 0.000000544 -0.000000953 -0.000001253 0.000006650 0.000000710 -0.000001678 0.000014314 -0.000000876 -0.000005301 0.000009490 -0.000000334 -0.000015576 0.000004251 0.000002192 -0.000000258 0.000006687 -0.000005875 0.000027513 -0.000019045 0.000012669 0.000040702 -0.000006332 -0.000006050 -0.000020512 0.000008737 0.000008874 0.000008938 -0.000007398 -0.000012201 -0.000003427 -0.000007942 0.000001544 -0.000027340 -0.000003360 -0.000003180 0.000000688 0.000006798 -0.000001892 0.000016545 0.000022576 0.000004803 0.000009306 -0.000027294 -0.000004923 0.000010973 -0.000003166 -0.000000026 0.000005286 0.000005937 -0.000002078 -0.000001163 -0.000001273 0.000013089 0.000001088 -0.000002081 0.000000471 0.000006514 -0.000016367 0.000003522 -0.000032943 -0.000019098 0.000001087 -0.000003075 0.000017786 -0.000002642 -0.000015243 0.000011927 -0.000004683 0.000018084 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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:-4.707,-2.2713,-.3036;7.0072,-1.5927,-.1162;-2.2104,2.0144,-2.9707;.8183,.847,-.7344;3.1103,.1643,3.4389;1.0974,-1.091,.4307;-2.0253,.6101,-.2884;-3.2955,.1519,-.331;2.1498,1.5003,1.872;-1.498,2.5429,.9218;2.5224,-1.1695,.289;3.0439,-2.013,-.7062;3.3649,-.4631,1.151;-1.1156,-.4022,-.1691;.3454,-.1517,-.1878;4.4297,-2.1314,-.82;4.7498,-.6013,1.0374;2.1255,-2.7713,-1.6265;5.258,-1.4277,.0475;-1.8354,-1.5841,-.1489;2.8464,.4226,2.2572;-1.788,2.0207,-.2603;-3.1735,-1.1647,-.2555;-1.8696,2.7724,-1.4327;-1.6426,4.1418,-1.3595;-1.2737,3.8591,.9914;-1.34,4.6944,-.1202;1.5785,2.4416,2.8253;.629,-1.8765,.8663;4.8562,-2.7718,-1.582;5.4068,-.0678,1.7119;1.4508,-2.0906,-2.1539;2.6941,-3.3345,-2.3675;1.5026,-3.4765,-1.0672;-1.453,-2.5899,-.1024;1.9307,1.6113,.8887;-1.6925,4.7534,-2.2516;-1.0391,4.2558,1.9726;-1.1548,5.7568,-.0203;2.315,2.6921,3.5906;.6931,2.0247,3.3141;1.2984,3.3469,2.2896; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Chlorantraniliprole CONF99 octanol 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:-4.707,-2.2713,-.3036;7.0072,-1.5927,-.1162;-2.2104,2.0144,-2.9707;.8183,.847,-.7344;3.1103,.1643,3.4389;1.0974,-1.091,.4307;-2.0253,.6101,-.2884;-3.2955,.1519,-.331;2.1498,1.5003,1.872;-1.498,2.5429,.9218;2.5224,-1.1695,.289;3.0439,-2.013,-.7062;3.3649,-.4631,1.151;-1.1156,-.4022,-.1691;.3454,-.1517,-.1878;4.4297,-2.1314,-.82;4.7498,-.6013,1.0374;2.1255,-2.7713,-1.6265;5.258,-1.4277,.0475;-1.8354,-1.5841,-.1489;2.8464,.4226,2.2572;-1.788,2.0207,-.2603;-3.1735,-1.1647,-.2555;-1.8696,2.7724,-1.4327;-1.6426,4.1418,-1.3595;-1.2737,3.8591,.9914;-1.34,4.6944,-.1202;1.5785,2.4416,2.8253;.629,-1.8765,.8663;4.8562,-2.7718,-1.582;5.4068,-.0678,1.7119;1.4508,-2.0906,-2.1539;2.6941,-3.3345,-2.3675;1.5026,-3.4765,-1.0672;-1.453,-2.5899,-.1024;1.9307,1.6113,.8887;-1.6925,4.7534,-2.2516;-1.0391,4.2558,1.9726;-1.1548,5.7568,-.0203;2.315,2.6921,3.5906;.6931,2.0247,3.3141;1.2984,3.3469,2.2896; Optimization Chlorantraniliprole CONF99 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 1.8917 1.7646 1.7482 1.2328 1.238 1.4342 1.3529 1.013 1.351 1.3662 1.4307 1.3244 1.3398 1.4565 1.0136 1.3245 1.3369 1.405 1.3971 1.3955 1.5051 1.3964 1.509 1.4825 1.3839 1.3906 1.0829 1.386 1.0823 1.094 1.0907 1.0946 1.4063 1.0771 1.3951 1.39 1.3903 1.0827 1.392 1.0841 1.083 1.0912 1.0939 1.0886 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 42 123.0329 117.3535 118.5507 112.1779 119.4041 128.1989 104.4023 122.3879 118.6489 118.647 118.1229 118.143 120.7017 121.114 118.5095 120.6014 120.8892 119.857 122.8109 117.2917 121.9993 106.7226 131.0767 123.5021 121.3661 115.1318 119.85 119.9074 120.2426 118.7352 120.1702 121.0945 110.9579 110.9431 111.0657 108.3784 107.2314 108.124 119.0304 119.0431 121.9265 103.8327 127.8371 128.2887 123.5753 120.2683 116.1048 116.2715 120.3352 123.3931 120.3567 126.7845 112.8582 121.141 120.349 118.4935 118.2983 120.3726 121.3263 122.7667 116.3359 120.8964 118.9235 120.6196 120.4565 110.0362 111.3264 108.4355 108.69 109.1373 109.1847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -93.2743 89.0371 74.7478 -102.9408 -12.8962 167.059 179.2173 -0.8276 -0.8317 -175.8886 176.0904 0.7163 -9.391 175.235 101.1024 -78.7474 -73.0701 107.0801 -179.103 0.6372 -3.0817 179.5335 -176.5322 6.083 45.9751 -74.5918 165.276 -140.5743 98.8588 -21.2734 -179.7824 0.0624 0.3547 179.9941 -177.7813 2.1709 -0.1027 179.8495 176.9996 -0.6227 -0.6198 -178.242 0.3757 -179.7242 -179.5763 0.3238 56.5483 177.0857 -62.626 -123.5007 -2.9632 117.3251 1.0517 -179.098 178.803 -1.3467 117.8301 -64.6926 -59.8495 117.6279 -24.4066 155.6372 149.7124 -30.2438 -0.289 177.5044 -175.0833 2.7101 -179.9701 0.0738 0.1301 -179.826 179.2513 -0.7926 -0.5975 179.3586 179.4966 -0.2235 1.7168 -178.0033 -1.9937 179.4768 178.1676 -0.3619 -178.2976 1.101 0.244 179.6426 0.1378 179.9055 -179.2549 0.5129 -0.4571 179.7747 179.9195 0.1513 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00101 0.00184 0.00302 0.00351 0.00425 0.00521 0.00704 0.01000 0.01151 0.01250 0.01560 0.01627 0.01677 0.01689 0.01755 0.01835 0.01976 0.02086 0.02320 0.02434 0.02482 0.02608 0.02641 0.02765 0.02864 0.02978 0.02997 0.03216 0.03553 0.03746 0.04433 0.04812 0.05300 0.05569 0.05625 0.05814 0.05948 0.06009 0.07330 0.09277 0.10846 0.11679 0.11739 0.11908 0.12180 0.12345 0.12670 0.12983 0.13004 0.13873 0.14673 0.15038 0.15221 0.15421 0.16188 0.16697 0.17109 0.17654 0.17735 0.17806 0.18531 0.19075 0.19270 0.19368 0.19904 0.20012 0.20172 0.20887 0.21552 0.21831 0.22544 0.22668 0.22909 0.23617 0.24519 0.25136 0.25952 0.26804 0.30411 0.31051 0.31701 0.31928 0.32452 0.33034 0.33114 0.33740 0.33848 0.34397 0.34487 0.34666 0.35690 0.35933 0.36009 0.36224 0.36247 0.36430 0.36515 0.36934 0.37683 0.39102 0.41107 0.43488 0.43885 0.44007 0.44618 0.45024 0.45191 0.46205 0.46546 0.46923 0.47240 0.48002 0.48554 0.50429 0.50728 0.54669 0.56332 0.73877 0.75217 0.94270 Angle between quadratic step and forces= 67.48 degrees. 1 2 3 0.00150383 0.00000162 0.00000000 0.00000121 0.00000012 0.00000012 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 3.57488 3.33459 3.30359 2.32968 2.33950 2.71016 2.55655 1.91433 2.55297 2.58171 2.70368 2.50272 2.53186 2.75239 1.91536 2.50285 2.52639 2.65501 2.64014 2.63709 2.84419 2.63890 2.85154 2.80152 2.61527 2.62788 2.04645 2.61915 2.04520 2.06728 2.06122 2.06846 2.65747 2.03534 2.63630 2.62671 2.62726 2.04607 2.63056 2.04866 2.04656 2.06210 2.06715 2.05710 2.14733 2.04820 2.06910 1.95787 2.08400 2.23749 1.82216 2.13607 2.07081 2.07078 2.06163 2.06198 2.10664 2.11384 2.06838 2.10489 2.10991 2.09190 2.14345 2.04713 2.12929 1.86266 2.28772 2.15552 2.11824 2.00943 2.09178 2.09278 2.09863 2.07232 2.09736 2.11350 1.93658 1.93632 1.93846 1.89156 1.87154 1.88712 2.07747 2.07769 2.12802 1.81222 2.23118 2.23906 2.15680 2.09908 2.02641 2.02932 2.10025 2.15362 2.10062 2.21281 1.96975 2.11431 2.10049 2.06810 2.06469 2.10090 2.11754 2.14268 2.03045 2.11004 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2.32968 2.33950 2.71015 2.55665 1.91436 2.55299 2.58170 2.70365 2.50274 2.53182 2.75237 1.91535 2.50284 2.52642 2.65500 2.64018 2.63709 2.84418 2.63890 2.85157 2.80148 2.61526 2.62787 2.04645 2.61915 2.04520 2.06724 2.06122 2.06849 2.65742 2.03535 2.63633 2.62670 2.62727 2.04607 2.63055 2.04869 2.04656 2.06214 2.06716 2.05705 2.14723 2.04802 2.06893 1.95787 2.08408 2.23754 1.82216 2.13597 2.07081 2.07081 2.06163 2.06198 2.10664 2.11384 2.06838 2.10491 2.10990 2.09189 2.14342 2.04716 2.12946 1.86265 2.28755 2.15553 2.11826 2.00939 2.09180 2.09277 2.09861 2.07233 2.09735 2.11350 1.93673 1.93628 1.93841 1.89159 1.87155 1.88703 2.07745 2.07772 2.12801 1.81224 2.23101 2.23922 2.15673 2.09905 2.02650 2.02933 2.10024 2.15362 2.10063 2.21280 1.96974 2.11432 2.10048 2.06809 2.06471 2.10088 2.11755 2.14268 2.03040 2.11008 2.07560 2.10521 2.10237 1.92071 1.94291 1.89251 1.89699 1.90487 1.90550 -1.62854 1.55357 1.30145 -1.79963 -0.22567 2.91503 3.12992 -0.01257 -0.01429 -3.07101 3.07312 0.01243 -0.16258 3.05990 1.76528 -1.37355 -1.27625 1.86811 -3.12618 0.01083 -0.05449 3.13276 -3.08092 0.10633 0.80637 -1.29799 2.88874 -2.45039 1.72844 -0.36802 -3.13756 0.00118 0.00646 -3.14147 -3.10273 0.03788 -0.00183 3.13878 3.08922 -0.01076 -0.01064 -3.11062 0.00646 -3.13680 -3.13414 0.00578 0.98456 3.08844 -1.09550 -2.15804 -0.05416 2.04508 0.01818 -3.12600 3.12042 -0.02376 2.05571 -1.12993 -1.04527 2.05228 -0.42672 2.71574 2.61205 -0.52868 -0.00514 3.09820 -3.05572 0.04762 -3.14090 0.00139 0.00237 -3.13853 3.12849 -0.01379 -0.01050 3.13041 3.13301 -0.00366 0.02991 -3.10675 -0.03558 3.13195 3.10899 -0.00667 -3.11135 0.01976 0.00452 3.13563 0.00246 3.14001 -3.12854 0.00900 -0.00832 3.13732 3.13989 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000006 0.006352 0.001504 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.007780e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 772 A 742 A 742 1212 772 121 121 3368.7379271015 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 -0.0540818049 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 11.735392 0.000000 5.631555 10.301637 0.000000 6.359143 6.681127 3.941667 0.000000 9.002756 5.559822 8.533186 4.809937 0.000000 5.968542 5.956258 5.670493 2.278436 3.831069 0.000000 3.936271 9.298846 3.033398 2.888096 6.361258 3.627935 0.000000 2.804469 10.451596 3.408036 4.191556 7.432805 4.628429 1.350976 0.000000 8.122496 6.092109 6.536635 2.998836 2.272079 3.146420 4.784508 6.026866 0.000000 5.914111 9.514227 3.992297 3.314277 5.764573 4.492572 2.340649 3.243106 3.911131 0.000000 7.336839 4.522974 6.569786 2.831554 3.470819 1.434152 4.917480 5.998167 3.126116 5.508772 0.000000 7.765670 4.028991 6.996849 3.624108 4.682633 2.435474 5.722949 6.709367 4.448595 6.636015 1.404972 0.000000 8.398887 4.018501 7.362763 3.428754 2.385978 2.460628 5.681350 6.850935 2.418929 5.721632 1.397101 2.440175 0.000000 4.050882 8.209813 3.858457 2.370705 5.585450 2.394087 1.366183 2.254998 4.295236 3.163934 3.746155 4.492768 4.671353 0.000000 5.480270 6.816247 4.355322 1.232815 4.571363 1.352869 2.492145 3.656360 3.198105 3.448313 2.449971 3.318891 3.317614 1.482501 0.000000 9.152371 2.725651 8.118137 4.681956 5.014875 3.708211 7.033162 8.070384 5.062976 7.747351 2.406857 1.395489 2.793150 5.845037 4.582587 0.000000 9.696345 2.722020 8.446956 4.549042 3.006906 3.734725 7.009095 8.195542 3.445774 6.995394 2.417535 2.818354 1.396443 5.991567 4.593684 2.427613 0.000000 6.977345 5.244161 6.596202 3.949282 5.936787 2.848185 5.518449 6.293675 5.521435 6.918446 2.528269 1.505083 3.818112 4.270988 3.478585 2.523725 4.323395 0.000000 10.006844 1.764591 8.759827 5.049447 4.318404 4.191776 7.570472 8.706368 4.643569 7.885091 2.758397 2.411010 2.394166 6.459254 5.081047 1.390612 1.385995 3.797364 0.000000 2.956739 8.842723 4.588329 3.646277 6.355258 3.029915 2.206764 2.275639 5.429514 4.276999 4.399311 4.929755 5.476268 1.383939 2.609464 6.324695 6.763025 4.391098 7.097881 0.000000 8.418375 5.196813 7.445536 3.639091 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5.338861 5.960448 7.294401 6.602828 7.680867 8.701643 8.875481 9.262208 7.846929 4.104640 2.368108 5.888274 1.771698 0.000000 6.371425 5.895263 6.896371 4.389999 6.012113 2.845784 5.454621 6.060445 5.816059 7.013852 2.863816 2.155849 4.179607 4.136790 3.628594 3.230841 4.820832 1.094582 4.420782 3.945520 5.297209 6.457426 5.279098 7.110114 8.247184 8.109055 8.702938 7.083933 2.657368 3.465244 5.880978 1.761898 1.769361 0.000000 3.275797 8.518776 5.477288 4.167772 6.399201 3.005833 3.256035 3.311247 5.797225 5.234215 4.239556 4.573751 5.413481 2.214504 3.030861 5.943983 6.612714 3.893746 6.812517 1.077054 5.755603 4.625414 2.239341 5.540494 6.850655 6.543505 7.285186 6.563315 2.404484 6.482871 7.530571 3.590245 4.783708 3.233030 0.000000 7.781755 6.086585 5.675003 2.110885 3.160502 2.864735 4.247100 5.561532 1.013566 3.553203 2.905629 4.113231 2.535545 3.801760 2.603870 4.813760 3.586823 5.056766 4.584117 5.046851 2.030892 3.913600 5.921825 4.602029 4.922003 3.915536 4.606596 2.136394 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6.595587 6.331003 3.308914 4.217403 6.843253 4.921512 4.753668 2.926381 3.818905 1.088568 5.455105 8.067552 5.373347 7.023811 8.263029 7.607135 6.966836 2.318300 5.616552 2.527949 4.142665 1.776114 1.778817 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:-4.5164,-2.8255,.8217;6.9152,-.8867,-.989;-3.0054,1.2729,-2.7328;.4428,.7675,-.8914;3.3916,.9393,2.9048;1.1347,-.9422,.4463;-2.2507,.2965,.0382;-3.4445,-.2954,.2609;2.0489,1.9264,1.3604;-1.8017,2.4282,.8942;2.5217,-.8884,.0853;2.9944,-1.8061,-.8678;3.3849,.02,.703;-1.2119,-.5858,.1336;.1866,-.1868,-.1542;4.3521,-1.7917,-1.1902;4.7442,.0148,.3834;2.0548,-2.7819,-1.5237;5.2025,-.8866,-.5645;-1.7644,-1.8221,.419;2.9261,.9954,1.759;-2.1934,1.7136,-.1499;-3.146,-1.567,.48;-2.5416,2.276,-1.3782;-2.4826,3.6579,-1.5154;-1.7391,3.757,.7606;-2.074,4.412,-.4212;1.5087,2.929,2.2684;.8394,-1.7022,1.0475;4.7399,-2.4861,-1.9251;5.4199,.7065,.8696;1.2287,-2.2597,-2.0152;2.5754,-3.3823,-2.2709;1.6159,-3.4616,-.7864;-1.2543,-2.7644,.5283;1.6753,1.871,.4198;-2.7406,4.1261,-2.4569;-1.4152,4.3133,1.6329;-2.013,5.4913,-.4868;2.3118,3.3637,2.8658;.7652,2.4951,2.9433;1.04,3.7129,1.6761; 0.1756142 0.0739199 0.0624123 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= 1.21D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 8.92D-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= 744 744 744 744 744 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.53784027683 -4613.53784028 1 4.603676804824e+03 -1.768350551558e+04 5.097609396095e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323414597 LenY= 11322817841 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= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13035 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 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= 3.28D+02 6.70D+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= 6.10D+01 1.09D+00. 126 vectors produced by pass 2 Test12= 7.47D-14 1.00D-09 XBig12= 6.53D-01 7.65D-02. 126 vectors produced by pass 3 Test12= 7.47D-14 1.00D-09 XBig12= 6.22D-03 8.87D-03. 126 vectors produced by pass 4 Test12= 7.47D-14 1.00D-09 XBig12= 1.99D-05 3.12D-04. 122 vectors produced by pass 5 Test12= 7.47D-14 1.00D-09 XBig12= 4.29D-08 1.23D-05. 71 vectors produced by pass 6 Test12= 7.47D-14 1.00D-09 XBig12= 7.68D-11 7.29D-07. 3 vectors produced by pass 7 Test12= 7.47D-14 1.00D-09 XBig12= 1.39D-13 4.51D-08. 2 vectors produced by pass 8 Test12= 7.47D-14 1.00D-09 XBig12= 3.23D-16 1.62D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 828 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 434.217 17.712 422.062 4.489 27.901 336.214 470.962 24.955 478.713 11.223 21.778 408.615 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT70461S 2024-09-10T13:19:05.000 -482.84666 -101.57239 -101.56226 -62.49940 -56.31989 -56.31582 -56.31573 -19.12154 -19.10294 -14.42395 -14.36651 -14.36588 -14.34551 -14.34196 -10.31268 -10.28743 -10.27919 -10.26487 -10.26379 -10.24963 -10.24658 -10.23550 -10.22695 -10.21405 -10.20972 -10.20784 -10.20217 -10.20151 -10.19667 -10.19642 -10.19385 -10.17140 -9.48700 -9.47683 -8.70909 -7.25177 -7.24180 -7.24133 -7.24129 -7.23175 -7.23135 -6.54091 -6.52735 -6.52711 -2.65179 -2.64787 -2.64770 -2.63692 -2.63692 -1.09625 -1.07094 -1.05019 -0.98620 -0.96304 -0.93201 -0.90337 -0.89818 -0.88248 -0.85393 -0.82935 -0.81922 -0.80215 -0.80037 -0.75906 -0.75522 -0.71902 -0.70911 -0.68047 -0.66460 -0.65413 -0.63937 -0.62661 -0.59885 -0.59577 -0.59103 -0.58725 -0.54736 -0.53510 -0.52404 -0.52116 -0.51609 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2.70475 2.71536 2.71953 2.72875 2.73529 2.75108 2.75345 2.76392 2.76810 2.77303 2.78270 2.79051 2.79357 2.80051 2.80649 2.80843 2.82587 2.82874 2.84194 2.85051 2.86309 2.86486 2.87467 2.88584 2.89621 2.89875 2.91570 2.92821 2.93779 2.94846 2.96454 2.97227 2.97958 2.98603 2.99588 3.01829 3.02044 3.03350 3.04421 3.04615 3.05798 3.06845 3.07881 3.11848 3.13653 3.16003 3.17629 3.18838 3.20503 3.21730 3.22949 3.24377 3.25784 3.31239 3.33363 3.34296 3.35055 3.36450 3.37972 3.38563 3.38875 3.41608 3.44219 3.47766 3.48971 3.51893 3.55161 3.59161 3.61246 3.65171 3.66371 3.67096 3.71119 3.74024 3.77343 3.77831 3.79271 3.80222 3.83047 3.84909 3.85540 3.88343 3.94450 3.97425 3.98156 4.00795 4.01240 4.02083 4.03001 4.03888 4.04722 4.08666 4.11882 4.13924 4.15035 4.22383 4.23389 4.25184 4.29873 4.34317 4.37292 4.38979 4.49381 4.57273 4.61659 4.84306 4.85585 4.86030 4.95452 5.01559 5.09232 5.12337 5.19927 5.24016 5.25771 5.35584 5.41840 5.76794 5.83860 6.76031 7.55209 7.61323 7.75272 9.77693 9.82886 23.53751 23.61298 23.71670 23.86705 23.88976 23.89977 23.91509 23.92444 23.93062 23.95307 23.98229 23.98929 24.02862 24.04146 24.08164 24.12028 24.12718 24.15118 25.83204 25.90568 26.14217 26.26797 26.59266 26.74006 35.53246 35.55406 35.61045 35.65096 35.67724 48.01152 50.02242 50.03902 215.76875 215.83148 289.74879 289.80866 289.971581020 .82358 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 -0.047424 0.383225 0.215378 -0.273576 -0.442568 0.016708 0.669202 0.051408 -0.117928 -0.026067 -0.128573 0.250670 -0.313101 0.270689 -0.398041 -0.893584 -0.388317 -0.478704 1.111807 -0.521811 -0.071265 -1.729384 -0.284664 1.297012 -0.527820 -0.175392 0.009283 -0.317391 0.342723 0.177660 0.185302 0.191455 0.172425 0.187375 0.194986 0.319666 0.199739 0.177867 0.182689 0.175145 0.179461 0.173733 -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 -0.047424 0.383225 0.215378 -0.273576 -0.442568 0.359431 0.669202 0.051408 0.201739 -0.026067 -0.128573 0.250670 -0.313101 0.270689 -0.398041 -0.715923 -0.203016 0.072551 1.111807 -0.326825 -0.071265 -1.729384 -0.284664 1.297012 -0.328080 0.002475 0.191972 0.210948 -0.00000 -7.15214867e-01 5.55750701e-01 -1.36726135e+00 4.34216508e+02 1.77121600e+01 4.22061968e+02 4.48940393e+00 2.79008583e+01 3.36213517e+02 -6.8911 0.0061 0.0071 0.0078 2.4693 5.8343 15.7421 24.9256 30.1742 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 15.1885 24.8859 30.1612 38.3865 51.6032 53.7337 61.2461 69.8069 92.9697 97.5666 110.0667 125.8341 127.7259 145.4650 166.3415 168.5751 187.1050 197.5685 205.4200 216.6486 240.4810 262.2839 270.3602 283.3715 294.6958 321.9443 339.9891 349.1207 368.4168 382.4308 413.6252 419.8336 448.5952 472.8303 482.2259 504.9124 518.2058 542.0286 556.3256 571.4835 593.8727 613.8684 620.5400 657.2961 669.9142 680.3822 711.0244 735.0336 765.9193 768.5425 780.9626 790.7885 816.4001 818.0030 834.0191 874.8307 887.6644 900.1343 924.3067 936.5691 968.2083 976.4773 1012.4506 1026.4214 1036.9079 1060.0144 1062.8325 1064.9121 1095.7262 1108.7071 1132.4106 1144.4893 1155.0362 1169.1225 1185.8488 1212.0761 1242.4959 1251.0675 1264.5433 1276.6280 1295.9529 1310.4432 1312.9833 1332.3830 1361.4922 1375.8122 1414.2193 1437.9371 1439.5971 1448.3462 1462.8407 1470.3868 1473.9676 1476.9655 1486.2783 1491.6781 1496.8110 1511.5938 1548.2765 1578.7614 1602.3771 1612.4953 1615.4997 1619.4590 1649.0531 1671.7551 3029.3781 3037.0256 3081.5578 3102.2894 3117.4141 3148.3356 3183.0233 3196.6299 3199.6028 3206.9613 3211.2195 3273.9674 3540.3418 3565.0101 7.2775 11.6494 9.6741 7.7758 8.1876 6.5413 9.9121 5.0809 5.1502 3.8393 5.7776 3.4559 4.4150 1.9866 3.6501 1.2956 7.9900 2.5148 6.7314 10.5869 4.2904 6.1480 4.8790 11.8089 6.4342 4.0189 6.1314 7.9227 5.9086 6.3848 6.4648 7.1532 6.4647 2.1083 3.5100 2.7320 5.2903 5.3133 4.9115 3.9544 3.4080 1.6124 3.2256 4.3081 6.7316 10.1586 4.6669 4.9816 4.4015 4.5320 5.3457 6.9430 1.7841 2.3601 2.0489 4.7483 1.5830 1.4851 5.5021 4.2339 1.3550 9.0529 1.3828 1.7901 7.0274 3.3125 2.1573 2.6550 3.0789 1.4717 1.9353 1.2998 1.4771 2.7438 1.7685 4.2376 2.7857 2.4177 2.1066 1.7865 3.4269 6.0382 4.3241 2.4894 7.0713 6.6462 1.2289 3.4415 2.9314 1.2298 1.9604 2.0177 1.0783 1.0911 3.6527 1.1044 1.4931 3.1664 6.2184 2.0534 6.1995 6.5734 5.8487 7.7835 7.4264 9.4492 1.0381 1.0392 1.1002 1.0996 1.1017 1.1026 1.0904 1.0925 1.0922 1.0931 1.0984 1.1006 1.0809 1.0784 0.0010 0.0043 0.0052 0.0068 0.0128 0.0111 0.0219 0.0146 0.0262 0.0215 0.0412 0.0322 0.0424 0.0248 0.0595 0.0217 0.1648 0.0578 0.1674 0.2928 0.1462 0.2492 0.2101 0.5587 0.3292 0.2454 0.4176 0.5689 0.4725 0.5502 0.6517 0.7429 0.7665 0.2777 0.4809 0.4104 0.8370 0.9197 0.8956 0.7609 0.7082 0.3580 0.7318 1.0966 1.7799 2.7707 1.3901 1.5858 1.5213 1.5772 1.9210 2.5581 0.7006 0.9304 0.8397 2.1411 0.7349 0.7090 2.7695 2.1881 0.7484 5.0859 0.8351 1.1111 4.4517 2.1929 1.4358 1.7739 2.1779 1.0659 1.4622 1.0031 1.1610 2.2097 1.4653 3.6680 2.5338 2.2296 1.9848 1.7154 3.3910 6.1093 4.3920 2.6038 7.7229 7.4121 1.4481 4.1926 3.5794 1.5199 2.4717 2.5702 1.3803 1.4024 4.7540 1.4479 1.9710 4.2627 8.7826 3.0155 9.3785 10.0702 8.9934 12.0272 11.8986 15.5593 5.6131 5.6471 6.1556 6.2355 6.3080 6.4393 6.5091 6.5777 6.5879 6.6234 6.6732 6.9510 7.9819 8.0750 0.9516 0.3816 0.7312 1.8719 4.3674 2.0641 10.2146 3.6323 2.7493 2.7328 10.6914 19.1872 6.0874 6.1570 4.0871 1.6520 3.0659 1.2966 3.9457 6.6098 6.1446 1.5682 7.2330 5.8233 3.3468 0.3419 27.9141 2.9352 3.0151 31.1302 11.1077 20.7218 19.8664 33.2337 18.8800 59.1296 9.4135 3.3240 40.7706 15.4724 16.0887 97.7221 51.0353 15.9553 9.2934 7.3738 12.7550 11.3809 32.2091 65.5139 4.8215 20.5039 22.0291 49.1100 22.1621 121.7876 38.3585 9.3730 5.1192 25.7801 0.2939 63.4336 1.4380 2.8681 76.8030 9.0072 21.8143 29.9473 36.1569 5.7243 14.2878 11.2221 25.1123 28.0393 3.0062 65.1469 16.2861 1.0517 106.1855 20.4311 5.6256 4.6721 124.2104 170.2911 116.6212 105.5378 0.2639 24.3484 12.6263 44.0999 62.5874 24.5628 8.9925 4.9216 362.2006 35.8102 72.2110 414.5728 249.4255 481.3036 6.4699 43.3734 125.0848 41.8815 589.5762 499.7529 20.9237 43.7110 13.1141 25.6543 24.7987 15.5392 7.9977 0.2689 4.6454 1.3029 2.2421 7.2383 246.8093 128.2484 0.02 -0.06 -0.09 -0.01 -0.14 0.02 -0.04 0.07 0.04 -0.01 0.01 -0.00 0.10 0.22 -0.10 -0.00 0.06 0.05 -0.01 -0.00 0.01 -0.01 -0.03 -0.02 0.04 0.10 -0.13 -0.02 -0.03 0.07 -0.00 0.02 0.04 -0.02 -0.06 0.10 0.02 0.05 -0.03 -0.00 0.01 0.01 -0.00 0.03 0.02 -0.02 -0.10 0.09 0.02 -0.00 -0.03 -0.04 -0.09 0.18 -0.00 -0.07 0.03 0.01 -0.01 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0.000000 0.000000 0.414603e+09 8.617632 19.842831 0.304911e+08 7.484173 17.232944 9 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8179 1.4126 -3.4752 4.1686 -232.6599 -140.5879 -204.0057 -15.5195 -11.5557 -0.2609 -40.2420 51.8299 -11.5879 -15.5195 -11.5557 -0.2609 -212.0237 63.8838 -43.5584 -79.2540 -6.8834 -59.8289 -100.8972 -31.6658 -4.6364 22.2423 -14552.6590 -4031.4415 -2312.3866 485.0495 -203.2652 95.5050 -83.3538 -283.7143 -87.9943 -2876.0859 -2808.1242 -1062.2607 -54.1827 -0.1948 27.4864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4613.5378403 4.436E-9 1.008E-5 0.2994561 0.3257003 -4613.2121399 -4613.2111958 -4613.298626 -28.2317815,39.3474198,-11.1156383,-2.4785813,-12.2166171,6.6571712 C01[X(C18H14Br1Cl2N5O2)] -0.4197135 0.8093767 -1.3632846 -0.4718475 -0.3437398 -0.0072677 -0.2863585 -0.2687687 -0.0046814 -0.0188173 -0.0210889 -0.0167566 -1.1735451 0.1332707 0.0868334 0.1023031 -0.1265049 -0.0352366 0.1026564 -0.040627 -0.1291938 -0.0704503 -0.0810602 -0.1512146 -0.0775651 -0.2355126 -0.34307 -0.1868931 -0.3432133 -0.8127163 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Gaussian 16 10-Sep-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=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.03489999999977 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:-4.707,-2.2713,-.3036;7.0072,-1.5927,-.1162;-2.2104,2.0144,-2.9707;.8183,.847,-.7344;3.1103,.1643,3.4389;1.0974,-1.091,.4307;-2.0253,.6101,-.2884;-3.2955,.1519,-.331;2.1498,1.5003,1.872;-1.498,2.5429,.9218;2.5224,-1.1695,.289;3.0439,-2.013,-.7062;3.3649,-.4631,1.151;-1.1156,-.4022,-.1691;.3454,-.1517,-.1878;4.4297,-2.1314,-.82;4.7498,-.6013,1.0374;2.1255,-2.7713,-1.6265;5.258,-1.4277,.0475;-1.8354,-1.5841,-.1489;2.8464,.4226,2.2572;-1.788,2.0207,-.2603;-3.1735,-1.1647,-.2555;-1.8696,2.7724,-1.4327;-1.6426,4.1418,-1.3595;-1.2737,3.8591,.9914;-1.34,4.6944,-.1202;1.5785,2.4416,2.8253;.629,-1.8765,.8663;4.8562,-2.7718,-1.582;5.4068,-.0678,1.7119;1.4508,-2.0906,-2.1539;2.6941,-3.3345,-2.3675;1.5026,-3.4765,-1.0672;-1.453,-2.5899,-.1024;1.9307,1.6113,.8887;-1.6925,4.7534,-2.2516;-1.0391,4.2558,1.9726;-1.1548,5.7568,-.0203;2.315,2.6921,3.5906;.6931,2.0247,3.3141;1.2984,3.3469,2.2896; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Chlorantraniliprole CONF99 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 3368.7379271015 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 -0.0540818049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 11.735392 0.000000 5.631555 10.301637 0.000000 6.359143 6.681127 3.941667 0.000000 9.002756 5.559822 8.533186 4.809937 0.000000 5.968542 5.956258 5.670493 2.278436 3.831069 0.000000 3.936271 9.298846 3.033398 2.888096 6.361258 3.627935 0.000000 2.804469 10.451596 3.408036 4.191556 7.432805 4.628429 1.350976 0.000000 8.122496 6.092109 6.536635 2.998836 2.272079 3.146420 4.784508 6.026866 0.000000 5.914111 9.514227 3.992297 3.314277 5.764573 4.492572 2.340649 3.243106 3.911131 0.000000 7.336839 4.522974 6.569786 2.831554 3.470819 1.434152 4.917480 5.998167 3.126116 5.508772 0.000000 7.765670 4.028991 6.996849 3.624108 4.682633 2.435474 5.722949 6.709367 4.448595 6.636015 1.404972 0.000000 8.398887 4.018501 7.362763 3.428754 2.385978 2.460628 5.681350 6.850935 2.418929 5.721632 1.397101 2.440175 0.000000 4.050882 8.209813 3.858457 2.370705 5.585450 2.394087 1.366183 2.254998 4.295236 3.163934 3.746155 4.492768 4.671353 0.000000 5.480270 6.816247 4.355322 1.232815 4.571363 1.352869 2.492145 3.656360 3.198105 3.448313 2.449971 3.318891 3.317614 1.482501 0.000000 9.152371 2.725651 8.118137 4.681956 5.014875 3.708211 7.033162 8.070384 5.062976 7.747351 2.406857 1.395489 2.793150 5.845037 4.582587 0.000000 9.696345 2.722020 8.446956 4.549042 3.006906 3.734725 7.009095 8.195542 3.445774 6.995394 2.417535 2.818354 1.396443 5.991567 4.593684 2.427613 0.000000 6.977345 5.244161 6.596202 3.949282 5.936787 2.848185 5.518449 6.293675 5.521435 6.918446 2.528269 1.505083 3.818112 4.270988 3.478585 2.523725 4.323395 0.000000 10.006844 1.764591 8.759827 5.049447 4.318404 4.191776 7.570472 8.706368 4.643569 7.885091 2.758397 2.411010 2.394166 6.459254 5.081047 1.390612 1.385995 3.797364 0.000000 2.956739 8.842723 4.588329 3.646277 6.355258 3.029915 2.206764 2.275639 5.429514 4.276999 4.399311 4.929755 5.476268 1.383939 2.609464 6.324695 6.763025 4.391098 7.097881 0.000000 8.418375 5.196813 7.445536 3.639091 1.238008 2.947234 5.499871 6.670453 1.339801 5.015316 2.552172 3.840959 1.508968 4.718582 3.544400 4.301004 2.481817 5.079693 3.757951 5.633411 0.000000 5.190766 9.509631 2.743149 2.897391 6.412731 4.299476 1.430725 2.402096 4.508202 1.324453 5.390573 6.310065 5.891787 2.516127 3.045657 7.497513 7.162524 6.335996 7.850617 3.606808 5.510827 0.000000 1.891743 10.190642 4.290305 4.495606 7.409527 4.326259 2.114045 1.324385 6.321888 4.235580 5.721804 6.291138 6.724634 2.196248 3.662422 7.685129 8.047829 5.704349 8.441021 1.406271 6.713578 3.473671 0.000000 5.896185 9.979197 1.748187 3.379216 7.438620 5.215431 2.451400 3.180265 5.356743 2.394637 6.147505 6.897109 6.674081 3.499027 3.873786 8.006445 7.829380 6.835956 8.404396 4.541826 6.432506 1.395072 4.311218 0.000000 7.185642 10.452253 2.728333 4.159581 7.838040 6.172072 3.710370 4.439508 5.639402 2.789550 6.947986 7.763496 7.251402 4.726814 4.874346 8.747384 8.312951 7.877831 8.978711 5.855627 6.860350 2.393426 5.632155 1.389995 0.000000 7.144678 9.976114 4.469674 4.053043 6.233883 5.517252 3.571932 4.424884 4.249735 1.336908 6.339603 7.483682 6.342222 4.419331 4.483150 8.467347 7.495369 7.897441 8.456041 5.589610 5.512483 2.282709 5.513833 2.722481 2.396385 0.000000 7.739001 10.450054 4.008136 4.453949 7.279682 6.302019 4.144860 4.950066 5.133242 2.395730 7.033559 8.034408 7.095914 5.101813 5.131291 8.964967 8.152945 8.367496 9.002328 6.298083 6.436346 2.714615 6.140798 2.386885 1.390286 1.392034 0.000000 8.456343 7.375617 6.937710 3.973931 2.812297 4.294810 5.102639 6.241872 1.456500 3.619187 4.512684 5.870540 3.798982 4.930762 4.162313 6.506176 4.744877 6.876930 6.018892 6.058624 2.450920 4.585978 6.714047 5.488984 5.547869 3.675279 4.718963 0.000000 5.476969 6.459737 6.158236 3.164766 4.115900 1.013022 3.815951 4.577035 3.837646 4.905010 2.101927 2.885009 3.092594 2.507829 2.041195 4.165817 4.317059 3.042039 4.722289 2.681273 3.483907 4.722191 4.027851 5.756755 6.806926 6.044271 6.930170 4.835910 0.000000 9.661229 2.857643 8.647127 5.488098 6.072769 4.583068 7.775956 8.750013 6.124185 8.654020 3.393341 2.151077 3.876010 6.578285 5.399599 1.082937 3.403471 2.731019 2.150239 6.945653 5.383593 8.298196 8.295623 8.717573 9.491131 9.389733 9.811935 7.572863 4.966386 0.000000 10.545530 2.868522 9.180655 5.279780 2.882776 4.610851 7.726413 8.941615 3.618383 7.424126 3.399803 3.900594 2.154176 6.796532 5.406841 3.409339 1.082274 5.405613 2.154456 7.629686 2.663409 7.747056 8.871067 8.420277 8.766352 7.782656 8.459019 4.710992 5.178305 4.297085 0.000000 6.432330 5.939209 5.560813 3.323377 6.254438 2.793586 4.780913 5.556882 5.439776 6.294879 2.822136 2.154034 4.151488 3.657404 2.974334 3.264191 4.825532 1.093958 4.447534 3.882779 5.265136 5.565808 5.083778 5.932415 7.003048 7.260477 7.613199 6.734257 3.137310 3.519617 5.889525 0.000000 7.756757 5.167699 7.282143 4.865331 6.791860 3.925914 6.492759 7.223447 6.453314 7.933401 3.431296 2.151420 4.590724 5.286380 4.516402 2.618117 4.825906 1.090750 4.005206 5.338861 5.960448 7.294401 6.602828 7.680867 8.701643 8.875481 9.262208 7.846929 4.104640 2.368108 5.888274 1.771698 0.000000 6.371425 5.895263 6.896371 4.389999 6.012113 2.845784 5.454621 6.060445 5.816059 7.013852 2.863816 2.155849 4.179607 4.136790 3.628594 3.230841 4.820832 1.094582 4.420782 3.945520 5.297209 6.457426 5.279098 7.110114 8.247184 8.109055 8.702938 7.083933 2.657368 3.465244 5.880978 1.761898 1.769361 0.000000 3.275797 8.518776 5.477288 4.167772 6.399201 3.005833 3.256035 3.311247 5.797225 5.234215 4.239556 4.573751 5.413481 2.214504 3.030861 5.943983 6.612714 3.893746 6.812517 1.077054 5.755603 4.625414 2.239341 5.540494 6.850655 6.543505 7.285186 6.563315 2.404484 6.482871 7.530571 3.590245 4.783708 3.233030 0.000000 7.781755 6.086585 5.675003 2.110885 3.160502 2.864735 4.247100 5.561532 1.013566 3.553203 2.905629 4.113231 2.535545 3.801760 2.603870 4.813760 3.586823 5.056766 4.584117 5.046851 2.030892 3.913600 5.921825 4.602029 4.922003 3.915536 4.606596 2.136394 3.722912 5.820189 3.947243 4.815772 5.970494 5.467598 5.484640 0.000000 7.888507 10.978042 2.878743 4.885223 8.746847 7.009624 4.596966 5.237574 6.507682 3.872227 7.700667 8.402732 8.022870 5.590150 5.698437 9.323668 8.999622 8.460986 9.581274 6.678723 7.725703 3.382604 6.418830 2.150884 1.082731 3.389952 2.161124 6.466706 7.685433 9.998100 9.452689 7.531921 9.201646 8.907433 7.655054 5.732464 0.000000 7.825483 10.164195 5.552652 4.732565 6.008932 5.960731 4.401808 5.219207 4.215687 2.061206 6.704653 7.946375 6.506771 5.127367 5.100030 8.860145 7.614299 8.505738 8.698355 6.264096 5.465477 3.246892 6.237154 3.806073 3.388276 1.084106 2.159366 3.296944 6.450709 9.837520 7.766037 7.968954 9.507180 8.688447 7.165185 4.121624 4.303294 0.000000 8.783444 10.983755 4.880969 5.339341 7.837917 7.222752 5.226688 6.007827 5.711343 3.366612 7.847996 8.858309 7.777339 6.160929 6.098285 9.697916 8.741222 9.277277 9.630456 7.373469 7.046333 3.796951 7.213693 3.378184 2.153964 2.153823 1.082994 5.153542 7.888945 10.550262 8.943257 8.539476 10.147688 9.664960 8.352379 5.247061 2.504843 2.497663 0.000000 9.439767 7.356446 7.999251 4.934527 2.654332 5.077380 6.182159 7.301298 2.097908 4.656540 5.084869 6.413451 4.124271 5.956456 5.122769 6.869614 4.826424 7.556614 6.179646 7.035293 2.685387 5.666918 7.732457 6.538309 6.501305 4.582162 5.580086 1.091217 5.580087 7.941570 4.550440 7.524656 8.483118 7.772219 7.465588 2.935321 7.378254 4.038839 5.871102 0.000000 7.791372 8.044969 6.923074 4.218168 3.052835 4.264477 4.729564 5.718677 2.115859 3.285202 4.764562 6.163856 4.243493 4.614601 4.137795 6.951740 5.342014 7.033009 6.590060 5.604404 2.884591 4.351081 6.153485 5.445915 5.637371 3.553615 4.801547 1.093890 4.606102 8.019401 5.400516 6.885460 8.062697 7.079229 6.129665 2.754166 6.641763 3.126879 5.334906 1.775491 0.000000 8.622909 7.923220 6.462004 3.952722 3.838289 4.815694 5.018286 6.178975 2.075852 3.215163 5.089031 6.383577 4.481380 5.092026 4.391565 7.034604 5.391516 7.311041 6.595587 6.331003 3.308914 4.217403 6.843253 4.921512 4.753668 2.926381 3.818905 1.088568 5.455105 8.067552 5.373347 7.023811 8.263029 7.607135 6.966836 2.318300 5.616552 2.527949 4.142665 1.776114 1.778817 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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0.1756142 0.0739199 0.0624123 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= 1.21D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 8.92D-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= 744 744 744 744 744 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.53784027675 -4613.53784027716 -0.000000000407 -4613.53784028 2 4.603676804413e+03 -1.768350551560e+04 5.097609396524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323414597 LenY= 11322817841 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. PT903.100S 2024-09-10T13:21:00.000 -482.84666 -101.57239 -101.56226 -62.49940 -56.31989 -56.31582 -56.31573 -19.12154 -19.10294 -14.42395 -14.36651 -14.36588 -14.34551 -14.34196 -10.31268 -10.28743 -10.27919 -10.26487 -10.26379 -10.24963 -10.24658 -10.23550 -10.22695 -10.21405 -10.20972 -10.20784 -10.20217 -10.20151 -10.19667 -10.19642 -10.19385 -10.17140 -9.48700 -9.47683 -8.70909 -7.25177 -7.24180 -7.24133 -7.24129 -7.23175 -7.23135 -6.54091 -6.52735 -6.52711 -2.65179 -2.64787 -2.64770 -2.63692 -2.63692 -1.09625 -1.07094 -1.05019 -0.98620 -0.96304 -0.93201 -0.90337 -0.89818 -0.88248 -0.85393 -0.82935 -0.81922 -0.80215 -0.80037 -0.75906 -0.75522 -0.71902 -0.70911 -0.68047 -0.66460 -0.65413 -0.63937 -0.62661 -0.59885 -0.59577 -0.59103 -0.58725 -0.54736 -0.53510 -0.52404 -0.52116 -0.51609 -0.50098 -0.47827 -0.47526 -0.47415 -0.47191 -0.46194 -0.45427 -0.45300 -0.44465 -0.43762 -0.43357 -0.43023 -0.42926 -0.42723 -0.42004 -0.40927 -0.40759 -0.39901 -0.39369 -0.38545 -0.38160 -0.37611 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0.26884 0.27161 0.27333 0.27486 0.27696 0.27977 0.28218 0.28628 0.28825 0.28968 0.29091 0.29516 0.29825 0.30152 0.30249 0.30390 0.31253 0.31400 0.31510 0.32093 0.32248 0.32910 0.32920 0.33403 0.33489 0.33612 0.33814 0.34110 0.34797 0.35141 0.35358 0.35927 0.35928 0.36258 0.36661 0.37146 0.37647 0.38300 0.38658 0.39081 0.39388 0.39853 0.40731 0.41125 0.41328 0.42160 0.42393 0.42890 0.43243 0.43338 0.44169 0.44692 0.45253 0.45918 0.46224 0.46589 0.46749 0.46948 0.47913 0.48410 0.49136 0.49885 0.50069 0.50800 0.51554 0.52195 0.52274 0.53154 0.53342 0.54176 0.55090 0.55483 0.55787 0.56026 0.56582 0.56864 0.57462 0.58153 0.58621 0.58792 0.59481 0.60048 0.60638 0.61011 0.61527 0.62416 0.62640 0.63179 0.63696 0.64045 0.64419 0.64951 0.65637 0.65903 0.66292 0.66668 0.67293 0.67769 0.67934 0.68146 0.68686 0.68945 0.69446 0.69751 0.70446 0.70654 0.70898 0.71552 0.71671 0.71946 0.72731 0.73158 0.73525 0.73814 0.74486 0.75025 0.75690 0.76316 0.76777 0.77364 0.77820 0.78049 0.79715 0.79887 0.80445 0.80588 0.81588 0.82188 0.82745 0.83215 0.84004 0.84185 0.84544 0.85105 0.85549 0.85844 0.86189 0.86412 0.86934 0.87665 0.88075 0.88710 0.89364 0.89960 0.90372 0.91242 0.91825 0.92232 0.92494 0.92738 0.93376 0.94205 0.94337 0.95335 0.95857 0.96273 0.96745 0.97043 0.97444 0.98345 0.98633 0.99320 0.99726 1.00163 1.00323 1.01515 1.02007 1.02248 1.03091 1.03505 1.04215 1.05201 1.05924 1.06379 1.07954 1.08757 1.09691 1.10495 1.10738 1.11268 1.11927 1.13327 1.13638 1.14453 1.16245 1.16942 1.18250 1.18436 1.19173 1.20410 1.20753 1.21831 1.22325 1.23570 1.23886 1.24418 1.25738 1.26918 1.27517 1.27920 1.29257 1.30245 1.31677 1.32161 1.32416 1.32842 1.34555 1.35672 1.36902 1.37613 1.38572 1.39349 1.39916 1.40990 1.43251 1.43957 1.45264 1.46543 1.47632 1.47985 1.48450 1.50100 1.51186 1.51345 1.52344 1.53335 1.53798 1.54131 1.55149 1.56178 1.57035 1.57291 1.57578 1.58716 1.59255 1.59796 1.60565 1.61184 1.61890 1.62386 1.63113 1.64765 1.65088 1.65808 1.67163 1.67906 1.67985 1.68791 1.70447 1.70898 1.72032 1.72514 1.73537 1.75310 1.75541 1.75913 1.76543 1.77322 1.78324 1.78602 1.80600 1.80878 1.82180 1.83383 1.84285 1.84949 1.86609 1.87588 1.88286 1.89050 1.89687 1.90636 1.91510 1.91745 1.92590 1.93035 1.93299 1.94015 1.94959 1.95538 1.95964 1.97665 1.98180 1.98684 1.99397 2.00236 2.00816 2.02446 2.03070 2.05444 2.06492 2.06665 2.07974 2.08313 2.08816 2.10337 2.10915 2.11354 2.12420 2.13498 2.14320 2.15350 2.16001 2.17803 2.19037 2.20468 2.22352 2.23640 2.25402 2.26312 2.26407 2.27253 2.29034 2.29474 2.30690 2.31572 2.33211 2.34228 2.36724 2.37326 2.38749 2.38879 2.39229 2.41801 2.42722 2.43908 2.45493 2.46477 2.47322 2.48006 2.48662 2.50764 2.51399 2.53375 2.53915 2.54561 2.55483 2.56307 2.56732 2.57550 2.59192 2.59733 2.60213 2.61388 2.62711 2.63667 2.64655 2.65608 2.66459 2.69012 2.69513 2.70475 2.71536 2.71953 2.72875 2.73529 2.75108 2.75345 2.76392 2.76810 2.77303 2.78270 2.79051 2.79357 2.80051 2.80649 2.80843 2.82587 2.82874 2.84194 2.85051 2.86309 2.86486 2.87467 2.88584 2.89621 2.89875 2.91570 2.92821 2.93779 2.94846 2.96454 2.97227 2.97958 2.98603 2.99588 3.01829 3.02044 3.03350 3.04421 3.04615 3.05798 3.06845 3.07881 3.11848 3.13653 3.16003 3.17629 3.18838 3.20503 3.21730 3.22949 3.24377 3.25784 3.31239 3.33363 3.34296 3.35055 3.36450 3.37972 3.38563 3.38875 3.41608 3.44219 3.47766 3.48971 3.51893 3.55161 3.59161 3.61246 3.65171 3.66371 3.67096 3.71119 3.74024 3.77343 3.77831 3.79271 3.80222 3.83047 3.84909 3.85540 3.88343 3.94450 3.97425 3.98156 4.00795 4.01240 4.02083 4.03001 4.03888 4.04722 4.08666 4.11882 4.13924 4.15035 4.22383 4.23389 4.25184 4.29873 4.34317 4.37292 4.38979 4.49381 4.57273 4.61659 4.84306 4.85585 4.86030 4.95452 5.01559 5.09232 5.12337 5.19927 5.24016 5.25771 5.35584 5.41840 5.76794 5.83860 6.76031 7.55209 7.61323 7.75272 9.77693 9.82886 23.53751 23.61298 23.71670 23.86705 23.88976 23.89977 23.91509 23.92444 23.93062 23.95307 23.98229 23.98929 24.02862 24.04146 24.08164 24.12028 24.12718 24.15118 25.83204 25.90568 26.14217 26.26797 26.59266 26.74006 35.53246 35.55406 35.61045 35.65096 35.67724 48.01152 50.02242 50.03902 215.76875 215.83148 289.74879 289.80866 289.971581020 .82358 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 -0.047424 0.383225 0.215378 -0.273576 -0.442568 0.016708 0.669202 0.051408 -0.117928 -0.026067 -0.128573 0.250670 -0.313101 0.270688 -0.398041 -0.893584 -0.388317 -0.478704 1.111807 -0.521811 -0.071265 -1.729384 -0.284664 1.297012 -0.527820 -0.175392 0.009283 -0.317391 0.342723 0.177660 0.185302 0.191455 0.172425 0.187375 0.194986 0.319666 0.199739 0.177867 0.182689 0.175145 0.179461 0.173733 -0.00000 -1.8179 1.4126 -3.4752 4.1686 -232.6599 -140.5879 -204.0057 -15.5195 -11.5557 -0.2609 -40.2420 51.8299 -11.5879 -15.5195 -11.5557 -0.2609 -212.0237 63.8838 -43.5584 -79.2540 -6.8834 -59.8289 -100.8972 -31.6658 -4.6364 22.2423 -14552.6590 -4031.4415 -2312.3865 485.0494 -203.2652 95.5050 -83.3537 -283.7143 -87.9943 -2876.0859 -2808.1242 -1062.2608 -54.1827 -0.1948 27.4864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-10T00:00:00.000 0 Wavefunction Chlorantraniliprole CONF99 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4613.5378403 RMSD=1.815e-09 Dipole=-0.4197135,0.8093766,-1.3632846 Quadrupole=-28.2317801,39.3474188,-11.1156387,-2.4785828,-12.2166179,6.6571721 PG=C01 [X(C18H14Br1Cl2N5O2)] 0 -4.7070237869 -2.271340385 -0.3036342525 0 7.0072287161 -1.5926819829 -0.1161966572 0 -2.2103741493 2.014443949 -2.9706941664 0 0.8182765387 0.8470294286 -0.73436697 0 3.1103113979 0.1643279036 3.4388797098 0 1.0973831327 -1.0910236045 0.4306742047 0 -2.0253151055 0.6100537989 -0.288354851 0 -3.2955028158 0.1518615777 -0.3309981473 0 2.1498239091 1.500278045 1.8720220761 0 -1.4980397261 2.5429487044 0.9218243285 0 2.5223601573 -1.1695290542 0.289003147 0 3.0439013767 -2.0130340709 -0.7062057485 0 3.3648851484 -0.463130366 1.1510026355 0 -1.1156450611 -0.4022383156 -0.169104506 0 0.3454171003 -0.1517227029 -0.1878036631 0 4.4296993011 -2.1313943612 -0.8199757246 0 4.7498192851 -0.6013235901 1.0373639183 0 2.1255079628 -2.771273005 -1.6264784839 0 5.258010113 -1.4276949697 0.0474982092 0 -1.8354302105 -1.5840961862 -0.1488707127 0 2.8463875573 0.4225534779 2.2572162668 0 -1.7879942272 2.020679581 -0.2602657589 0 -3.1734696792 -1.1647287438 -0.255547447 0 -1.8695668541 2.7723814784 -1.4326635375 0 -1.6426170507 4.1417708671 -1.3595035711 0 -1.2737444474 3.859070539 0.9913841383 0 -1.3399958963 4.6944049497 -0.1201843996 0 1.5784593679 2.4416109833 2.8253463393 0 0.6289539264 -1.8765462055 0.8662688116 0 4.8561649573 -2.7718311172 -1.5820254348 0 5.4068415599 -0.0678064661 1.7118996871 0 1.4507906908 -2.0905983696 -2.1539096413 0 2.6941468192 -3.3345241875 -2.3675134387 0 1.5026082744 -3.4765082975 -1.0672388027 0 -1.4529690469 -2.5898833633 -0.1023856403 0 1.9306890408 1.6112983894 0.8886751412 0 -1.6924901673 4.7533836028 -2.2515511845 0 -1.0390951928 4.2557614734 1.9726398401 0 -1.1548320118 5.7567696417 -0.0203231588 0 2.3149542261 2.6921487237 3.5905659859 0 0.6930656998 2.0247477069 3.3141196119 0 1.2984271698 3.3468795231 2.2895738469 Gaussian 16 10-Sep-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=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.03489999999977 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:-4.707,-2.2713,-.3036;7.0072,-1.5927,-.1162;-2.2104,2.0144,-2.9707;.8183,.847,-.7344;3.1103,.1643,3.4389;1.0974,-1.091,.4307;-2.0253,.6101,-.2884;-3.2955,.1519,-.331;2.1498,1.5003,1.872;-1.498,2.5429,.9218;2.5224,-1.1695,.289;3.0439,-2.013,-.7062;3.3649,-.4631,1.151;-1.1156,-.4022,-.1691;.3454,-.1517,-.1878;4.4297,-2.1314,-.82;4.7498,-.6013,1.0374;2.1255,-2.7713,-1.6265;5.258,-1.4277,.0475;-1.8354,-1.5841,-.1489;2.8464,.4226,2.2572;-1.788,2.0207,-.2603;-3.1735,-1.1647,-.2555;-1.8696,2.7724,-1.4327;-1.6426,4.1418,-1.3595;-1.2737,3.8591,.9914;-1.34,4.6944,-.1202;1.5785,2.4416,2.8253;.629,-1.8765,.8663;4.8562,-2.7718,-1.582;5.4068,-.0678,1.7119;1.4508,-2.0906,-2.1539;2.6941,-3.3345,-2.3675;1.5026,-3.4765,-1.0672;-1.453,-2.5899,-.1024;1.9307,1.6113,.8887;-1.6925,4.7534,-2.2516;-1.0391,4.2558,1.9726;-1.1548,5.7568,-.0203;2.315,2.6921,3.5906;.6931,2.0247,3.3141;1.2984,3.3469,2.2896; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Chlorantraniliprole CONF99 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 3368.7379271015 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 -0.0540818049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 11.735392 0.000000 5.631555 10.301637 0.000000 6.359143 6.681127 3.941667 0.000000 9.002756 5.559822 8.533186 4.809937 0.000000 5.968542 5.956258 5.670493 2.278436 3.831069 0.000000 3.936271 9.298846 3.033398 2.888096 6.361258 3.627935 0.000000 2.804469 10.451596 3.408036 4.191556 7.432805 4.628429 1.350976 0.000000 8.122496 6.092109 6.536635 2.998836 2.272079 3.146420 4.784508 6.026866 0.000000 5.914111 9.514227 3.992297 3.314277 5.764573 4.492572 2.340649 3.243106 3.911131 0.000000 7.336839 4.522974 6.569786 2.831554 3.470819 1.434152 4.917480 5.998167 3.126116 5.508772 0.000000 7.765670 4.028991 6.996849 3.624108 4.682633 2.435474 5.722949 6.709367 4.448595 6.636015 1.404972 0.000000 8.398887 4.018501 7.362763 3.428754 2.385978 2.460628 5.681350 6.850935 2.418929 5.721632 1.397101 2.440175 0.000000 4.050882 8.209813 3.858457 2.370705 5.585450 2.394087 1.366183 2.254998 4.295236 3.163934 3.746155 4.492768 4.671353 0.000000 5.480270 6.816247 4.355322 1.232815 4.571363 1.352869 2.492145 3.656360 3.198105 3.448313 2.449971 3.318891 3.317614 1.482501 0.000000 9.152371 2.725651 8.118137 4.681956 5.014875 3.708211 7.033162 8.070384 5.062976 7.747351 2.406857 1.395489 2.793150 5.845037 4.582587 0.000000 9.696345 2.722020 8.446956 4.549042 3.006906 3.734725 7.009095 8.195542 3.445774 6.995394 2.417535 2.818354 1.396443 5.991567 4.593684 2.427613 0.000000 6.977345 5.244161 6.596202 3.949282 5.936787 2.848185 5.518449 6.293675 5.521435 6.918446 2.528269 1.505083 3.818112 4.270988 3.478585 2.523725 4.323395 0.000000 10.006844 1.764591 8.759827 5.049447 4.318404 4.191776 7.570472 8.706368 4.643569 7.885091 2.758397 2.411010 2.394166 6.459254 5.081047 1.390612 1.385995 3.797364 0.000000 2.956739 8.842723 4.588329 3.646277 6.355258 3.029915 2.206764 2.275639 5.429514 4.276999 4.399311 4.929755 5.476268 1.383939 2.609464 6.324695 6.763025 4.391098 7.097881 0.000000 8.418375 5.196813 7.445536 3.639091 1.238008 2.947234 5.499871 6.670453 1.339801 5.015316 2.552172 3.840959 1.508968 4.718582 3.544400 4.301004 2.481817 5.079693 3.757951 5.633411 0.000000 5.190766 9.509631 2.743149 2.897391 6.412731 4.299476 1.430725 2.402096 4.508202 1.324453 5.390573 6.310065 5.891787 2.516127 3.045657 7.497513 7.162524 6.335996 7.850617 3.606808 5.510827 0.000000 1.891743 10.190642 4.290305 4.495606 7.409527 4.326259 2.114045 1.324385 6.321888 4.235580 5.721804 6.291138 6.724634 2.196248 3.662422 7.685129 8.047829 5.704349 8.441021 1.406271 6.713578 3.473671 0.000000 5.896185 9.979197 1.748187 3.379216 7.438620 5.215431 2.451400 3.180265 5.356743 2.394637 6.147505 6.897109 6.674081 3.499027 3.873786 8.006445 7.829380 6.835956 8.404396 4.541826 6.432506 1.395072 4.311218 0.000000 7.185642 10.452253 2.728333 4.159581 7.838040 6.172072 3.710370 4.439508 5.639402 2.789550 6.947986 7.763496 7.251402 4.726814 4.874346 8.747384 8.312951 7.877831 8.978711 5.855627 6.860350 2.393426 5.632155 1.389995 0.000000 7.144678 9.976114 4.469674 4.053043 6.233883 5.517252 3.571932 4.424884 4.249735 1.336908 6.339603 7.483682 6.342222 4.419331 4.483150 8.467347 7.495369 7.897441 8.456041 5.589610 5.512483 2.282709 5.513833 2.722481 2.396385 0.000000 7.739001 10.450054 4.008136 4.453949 7.279682 6.302019 4.144860 4.950066 5.133242 2.395730 7.033559 8.034408 7.095914 5.101813 5.131291 8.964967 8.152945 8.367496 9.002328 6.298083 6.436346 2.714615 6.140798 2.386885 1.390286 1.392034 0.000000 8.456343 7.375617 6.937710 3.973931 2.812297 4.294810 5.102639 6.241872 1.456500 3.619187 4.512684 5.870540 3.798982 4.930762 4.162313 6.506176 4.744877 6.876930 6.018892 6.058624 2.450920 4.585978 6.714047 5.488984 5.547869 3.675279 4.718963 0.000000 5.476969 6.459737 6.158236 3.164766 4.115900 1.013022 3.815951 4.577035 3.837646 4.905010 2.101927 2.885009 3.092594 2.507829 2.041195 4.165817 4.317059 3.042039 4.722289 2.681273 3.483907 4.722191 4.027851 5.756755 6.806926 6.044271 6.930170 4.835910 0.000000 9.661229 2.857643 8.647127 5.488098 6.072769 4.583068 7.775956 8.750013 6.124185 8.654020 3.393341 2.151077 3.876010 6.578285 5.399599 1.082937 3.403471 2.731019 2.150239 6.945653 5.383593 8.298196 8.295623 8.717573 9.491131 9.389733 9.811935 7.572863 4.966386 0.000000 10.545530 2.868522 9.180655 5.279780 2.882776 4.610851 7.726413 8.941615 3.618383 7.424126 3.399803 3.900594 2.154176 6.796532 5.406841 3.409339 1.082274 5.405613 2.154456 7.629686 2.663409 7.747056 8.871067 8.420277 8.766352 7.782656 8.459019 4.710992 5.178305 4.297085 0.000000 6.432330 5.939209 5.560813 3.323377 6.254438 2.793586 4.780913 5.556882 5.439776 6.294879 2.822136 2.154034 4.151488 3.657404 2.974334 3.264191 4.825532 1.093958 4.447534 3.882779 5.265136 5.565808 5.083778 5.932415 7.003048 7.260477 7.613199 6.734257 3.137310 3.519617 5.889525 0.000000 7.756757 5.167699 7.282143 4.865331 6.791860 3.925914 6.492759 7.223447 6.453314 7.933401 3.431296 2.151420 4.590724 5.286380 4.516402 2.618117 4.825906 1.090750 4.005206 5.338861 5.960448 7.294401 6.602828 7.680867 8.701643 8.875481 9.262208 7.846929 4.104640 2.368108 5.888274 1.771698 0.000000 6.371425 5.895263 6.896371 4.389999 6.012113 2.845784 5.454621 6.060445 5.816059 7.013852 2.863816 2.155849 4.179607 4.136790 3.628594 3.230841 4.820832 1.094582 4.420782 3.945520 5.297209 6.457426 5.279098 7.110114 8.247184 8.109055 8.702938 7.083933 2.657368 3.465244 5.880978 1.761898 1.769361 0.000000 3.275797 8.518776 5.477288 4.167772 6.399201 3.005833 3.256035 3.311247 5.797225 5.234215 4.239556 4.573751 5.413481 2.214504 3.030861 5.943983 6.612714 3.893746 6.812517 1.077054 5.755603 4.625414 2.239341 5.540494 6.850655 6.543505 7.285186 6.563315 2.404484 6.482871 7.530571 3.590245 4.783708 3.233030 0.000000 7.781755 6.086585 5.675003 2.110885 3.160502 2.864735 4.247100 5.561532 1.013566 3.553203 2.905629 4.113231 2.535545 3.801760 2.603870 4.813760 3.586823 5.056766 4.584117 5.046851 2.030892 3.913600 5.921825 4.602029 4.922003 3.915536 4.606596 2.136394 3.722912 5.820189 3.947243 4.815772 5.970494 5.467598 5.484640 0.000000 7.888507 10.978042 2.878743 4.885223 8.746847 7.009624 4.596966 5.237574 6.507682 3.872227 7.700667 8.402732 8.022870 5.590150 5.698437 9.323668 8.999622 8.460986 9.581274 6.678723 7.725703 3.382604 6.418830 2.150884 1.082731 3.389952 2.161124 6.466706 7.685433 9.998100 9.452689 7.531921 9.201646 8.907433 7.655054 5.732464 0.000000 7.825483 10.164195 5.552652 4.732565 6.008932 5.960731 4.401808 5.219207 4.215687 2.061206 6.704653 7.946375 6.506771 5.127367 5.100030 8.860145 7.614299 8.505738 8.698355 6.264096 5.465477 3.246892 6.237154 3.806073 3.388276 1.084106 2.159366 3.296944 6.450709 9.837520 7.766037 7.968954 9.507180 8.688447 7.165185 4.121624 4.303294 0.000000 8.783444 10.983755 4.880969 5.339341 7.837917 7.222752 5.226688 6.007827 5.711343 3.366612 7.847996 8.858309 7.777339 6.160929 6.098285 9.697916 8.741222 9.277277 9.630456 7.373469 7.046333 3.796951 7.213693 3.378184 2.153964 2.153823 1.082994 5.153542 7.888945 10.550262 8.943257 8.539476 10.147688 9.664960 8.352379 5.247061 2.504843 2.497663 0.000000 9.439767 7.356446 7.999251 4.934527 2.654332 5.077380 6.182159 7.301298 2.097908 4.656540 5.084869 6.413451 4.124271 5.956456 5.122769 6.869614 4.826424 7.556614 6.179646 7.035293 2.685387 5.666918 7.732457 6.538309 6.501305 4.582162 5.580086 1.091217 5.580087 7.941570 4.550440 7.524656 8.483118 7.772219 7.465588 2.935321 7.378254 4.038839 5.871102 0.000000 7.791372 8.044969 6.923074 4.218168 3.052835 4.264477 4.729564 5.718677 2.115859 3.285202 4.764562 6.163856 4.243493 4.614601 4.137795 6.951740 5.342014 7.033009 6.590060 5.604404 2.884591 4.351081 6.153485 5.445915 5.637371 3.553615 4.801547 1.093890 4.606102 8.019401 5.400516 6.885460 8.062697 7.079229 6.129665 2.754166 6.641763 3.126879 5.334906 1.775491 0.000000 8.622909 7.923220 6.462004 3.952722 3.838289 4.815694 5.018286 6.178975 2.075852 3.215163 5.089031 6.383577 4.481380 5.092026 4.391565 7.034604 5.391516 7.311041 6.595587 6.331003 3.308914 4.217403 6.843253 4.921512 4.753668 2.926381 3.818905 1.088568 5.455105 8.067552 5.373347 7.023811 8.263029 7.607135 6.966836 2.318300 5.616552 2.527949 4.142665 1.776114 1.778817 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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0.1756142 0.0739199 0.0624123 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= 1.21D-06 NBF= 742 NBsUse= 738 1.00D-06 EigRej= 8.92D-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= 744 744 744 744 744 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.53784027676 -4613.53784027649 0.000000000269 -4613.53784028 2 4.603676804413e+03 -1.768350551560e+04 5.097609396524e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323414597 LenY= 11322817841 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 4.7002 263.79 0.0240 0.000 117 122 0.10593 121 122 0.65131 121 123 0.15918 -4613.36511208 2 Singlet-A 4.7830 259.22 0.0781 0.000 117 122 0.28843 118 122 0.14074 119 122 0.52129 120 122 -0.25239 121 122 -0.15683 3 Singlet-A 4.8197 257.24 0.0033 0.000 117 122 0.13997 118 122 0.19304 119 122 0.14415 120 122 0.60970 120 123 0.14802 4 Singlet-A 4.8453 255.88 0.0545 0.000 112 122 0.19486 117 122 -0.34696 117 123 -0.13127 118 122 -0.19873 119 122 0.39249 119 123 -0.18296 120 122 0.10285 121 122 0.12596 5 Singlet-A 4.9328 251.34 0.0492 0.000 120 126 -0.31706 121 123 -0.12207 121 125 0.56691 6 Singlet-A 5.0024 247.85 0.0184 0.000 118 122 -0.12765 119 122 0.15346 119 123 0.63368 120 123 -0.14139 7 Singlet-A 5.0145 247.25 0.0060 0.000 117 123 0.14882 118 122 -0.23109 118 123 0.16304 120 123 0.14210 121 122 -0.13131 121 123 0.57349 121 125 0.11018 8 Singlet-A 5.0397 246.01 0.0020 0.000 117 122 -0.38762 118 122 0.50776 118 123 0.17833 121 123 0.14518 9 Singlet-A 5.0936 243.41 0.0212 0.000 110 124 -0.10943 112 122 -0.12533 113 122 0.10476 114 122 0.10874 114 123 -0.23492 117 122 -0.12324 117 123 0.48341 118 122 -0.15357 118 123 0.11955 119 124 -0.10697 120 123 -0.13973 121 123 -0.20035 10 Singlet-A 5.1427 241.09 0.0087 0.000 115 125 0.10958 116 125 -0.13290 118 123 0.11678 120 122 -0.15980 120 123 0.50177 120 125 -0.27682 120 126 -0.11450 121 123 -0.18933 PT33112.600S 2024-09-10T14:30:44.000 -482.84666 -101.57239 -101.56226 -62.49940 -56.31989 -56.31582 -56.31573 -19.12154 -19.10294 -14.42395 -14.36651 -14.36588 -14.34551 -14.34196 -10.31268 -10.28743 -10.27919 -10.26487 -10.26379 -10.24963 -10.24658 -10.23550 -10.22695 -10.21405 -10.20972 -10.20784 -10.20217 -10.20151 -10.19667 -10.19642 -10.19385 -10.17140 -9.48700 -9.47683 -8.70909 -7.25177 -7.24180 -7.24133 -7.24129 -7.23175 -7.23135 -6.54091 -6.52735 -6.52711 -2.65179 -2.64787 -2.64770 -2.63692 -2.63692 -1.09625 -1.07094 -1.05019 -0.98620 -0.96304 -0.93201 -0.90337 -0.89818 -0.88248 -0.85393 -0.82935 -0.81922 -0.80215 -0.80037 -0.75906 -0.75522 -0.71902 -0.70911 -0.68047 -0.66460 -0.65413 -0.63937 -0.62661 -0.59885 -0.59577 -0.59103 -0.58725 -0.54736 -0.53510 -0.52404 -0.52116 -0.51609 -0.50098 -0.47827 -0.47526 -0.47415 -0.47191 -0.46194 -0.45427 -0.45300 -0.44465 -0.43762 -0.43357 -0.43023 -0.42926 -0.42723 -0.42004 -0.40927 -0.40759 -0.39901 -0.39369 -0.38545 -0.38160 -0.37611 -0.37041 -0.34629 -0.34287 -0.33932 -0.33312 -0.32614 -0.31221 -0.31065 -0.30085 -0.29972 -0.29671 -0.28599 -0.28443 -0.27421 -0.27164 -0.26629 -0.26363 -0.25938 -0.06447 -0.05803 -0.04541 -0.04382 -0.03384 -0.02080 -0.00463 -0.00183 0.00184 0.00416 0.00950 0.01138 0.01659 0.02044 0.02258 0.02916 0.03380 0.03447 0.03809 0.04422 0.04743 0.04944 0.05017 0.05345 0.05624 0.05836 0.06231 0.06659 0.06692 0.07088 0.07566 0.07966 0.08249 0.08405 0.08623 0.09125 0.09226 0.10106 0.10125 0.10271 0.10475 0.10579 0.11143 0.11187 0.11547 0.11760 0.11988 0.12523 0.12623 0.12780 0.13005 0.13221 0.13389 0.14025 0.14154 0.14521 0.14860 0.15047 0.15475 0.15790 0.16076 0.16594 0.16657 0.16959 0.17185 0.17283 0.17488 0.17761 0.17954 0.18024 0.18448 0.18682 0.18866 0.19112 0.19650 0.19743 0.19865 0.20067 0.20537 0.20572 0.20738 0.20997 0.21314 0.21739 0.21786 0.22008 0.22350 0.22894 0.23017 0.23125 0.23361 0.23532 0.23667 0.23841 0.24243 0.24555 0.24792 0.25093 0.25175 0.25458 0.25844 0.26336 0.26616 0.26884 0.27161 0.27333 0.27486 0.27696 0.27977 0.28218 0.28628 0.28825 0.28968 0.29091 0.29516 0.29825 0.30152 0.30249 0.30390 0.31253 0.31400 0.31510 0.32093 0.32248 0.32910 0.32920 0.33403 0.33489 0.33612 0.33814 0.34110 0.34797 0.35141 0.35358 0.35927 0.35928 0.36258 0.36661 0.37146 0.37647 0.38300 0.38658 0.39081 0.39388 0.39853 0.40731 0.41125 0.41328 0.42160 0.42393 0.42890 0.43243 0.43338 0.44169 0.44692 0.45253 0.45918 0.46224 0.46589 0.46749 0.46948 0.47913 0.48410 0.49136 0.49885 0.50069 0.50800 0.51554 0.52195 0.52274 0.53154 0.53342 0.54176 0.55090 0.55483 0.55787 0.56026 0.56582 0.56864 0.57462 0.58153 0.58621 0.58792 0.59481 0.60048 0.60638 0.61011 0.61527 0.62416 0.62640 0.63179 0.63696 0.64045 0.64419 0.64951 0.65637 0.65903 0.66292 0.66668 0.67293 0.67769 0.67934 0.68146 0.68686 0.68945 0.69446 0.69751 0.70446 0.70654 0.70898 0.71552 0.71671 0.71946 0.72731 0.73158 0.73525 0.73814 0.74486 0.75025 0.75690 0.76316 0.76777 0.77364 0.77820 0.78049 0.79715 0.79887 0.80445 0.80588 0.81588 0.82188 0.82745 0.83215 0.84004 0.84185 0.84544 0.85105 0.85549 0.85844 0.86189 0.86412 0.86934 0.87665 0.88075 0.88710 0.89364 0.89960 0.90372 0.91242 0.91825 0.92232 0.92494 0.92738 0.93376 0.94205 0.94337 0.95335 0.95857 0.96273 0.96745 0.97043 0.97444 0.98345 0.98633 0.99320 0.99726 1.00163 1.00323 1.01515 1.02007 1.02248 1.03091 1.03505 1.04215 1.05201 1.05924 1.06379 1.07954 1.08757 1.09691 1.10495 1.10738 1.11268 1.11927 1.13327 1.13638 1.14453 1.16245 1.16942 1.18250 1.18436 1.19173 1.20410 1.20753 1.21831 1.22325 1.23570 1.23886 1.24418 1.25738 1.26918 1.27517 1.27920 1.29257 1.30245 1.31677 1.32161 1.32416 1.32842 1.34555 1.35672 1.36902 1.37613 1.38572 1.39349 1.39916 1.40990 1.43251 1.43957 1.45264 1.46543 1.47632 1.47985 1.48450 1.50100 1.51186 1.51345 1.52344 1.53335 1.53798 1.54131 1.55149 1.56178 1.57035 1.57291 1.57578 1.58716 1.59255 1.59796 1.60565 1.61184 1.61890 1.62386 1.63113 1.64765 1.65088 1.65808 1.67163 1.67906 1.67985 1.68791 1.70447 1.70898 1.72032 1.72514 1.73537 1.75310 1.75541 1.75913 1.76543 1.77322 1.78324 1.78602 1.80600 1.80878 1.82180 1.83383 1.84285 1.84949 1.86609 1.87588 1.88286 1.89050 1.89687 1.90636 1.91510 1.91745 1.92590 1.93035 1.93299 1.94015 1.94959 1.95538 1.95964 1.97665 1.98180 1.98684 1.99397 2.00236 2.00816 2.02446 2.03070 2.05444 2.06492 2.06665 2.07974 2.08313 2.08816 2.10337 2.10915 2.11354 2.12420 2.13498 2.14320 2.15350 2.16001 2.17803 2.19037 2.20468 2.22352 2.23640 2.25402 2.26312 2.26407 2.27253 2.29034 2.29474 2.30690 2.31572 2.33211 2.34228 2.36724 2.37326 2.38749 2.38879 2.39229 2.41801 2.42722 2.43908 2.45493 2.46477 2.47322 2.48006 2.48662 2.50764 2.51399 2.53375 2.53915 2.54561 2.55483 2.56307 2.56732 2.57550 2.59192 2.59733 2.60213 2.61388 2.62711 2.63667 2.64655 2.65608 2.66459 2.69012 2.69513 2.70475 2.71536 2.71953 2.72875 2.73529 2.75108 2.75345 2.76392 2.76810 2.77303 2.78270 2.79051 2.79357 2.80051 2.80649 2.80843 2.82587 2.82874 2.84194 2.85051 2.86309 2.86486 2.87467 2.88584 2.89621 2.89875 2.91570 2.92821 2.93779 2.94846 2.96454 2.97227 2.97958 2.98603 2.99588 3.01829 3.02044 3.03350 3.04421 3.04615 3.05798 3.06845 3.07881 3.11848 3.13653 3.16003 3.17629 3.18838 3.20503 3.21730 3.22949 3.24377 3.25784 3.31239 3.33363 3.34296 3.35055 3.36450 3.37972 3.38563 3.38875 3.41608 3.44219 3.47766 3.48971 3.51893 3.55161 3.59161 3.61246 3.65171 3.66371 3.67096 3.71119 3.74024 3.77343 3.77831 3.79271 3.80222 3.83047 3.84909 3.85540 3.88343 3.94450 3.97425 3.98156 4.00795 4.01240 4.02083 4.03001 4.03888 4.04722 4.08666 4.11882 4.13924 4.15035 4.22383 4.23389 4.25184 4.29873 4.34317 4.37292 4.38979 4.49381 4.57273 4.61659 4.84306 4.85585 4.86030 4.95452 5.01559 5.09232 5.12337 5.19927 5.24016 5.25771 5.35584 5.41840 5.76794 5.83860 6.76031 7.55209 7.61323 7.75272 9.77693 9.82886 23.53751 23.61298 23.71670 23.86705 23.88976 23.89977 23.91509 23.92444 23.93062 23.95307 23.98229 23.98929 24.02862 24.04146 24.08164 24.12028 24.12718 24.15118 25.83204 25.90568 26.14217 26.26797 26.59266 26.74006 35.53246 35.55406 35.61045 35.65096 35.67724 48.01152 50.02242 50.03902 215.76875 215.83148 289.74879 289.80866 289.971581020 .82358 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 -0.047424 0.383225 0.215378 -0.273576 -0.442568 0.016708 0.669202 0.051408 -0.117928 -0.026067 -0.128573 0.250670 -0.313101 0.270688 -0.398041 -0.893584 -0.388317 -0.478704 1.111807 -0.521811 -0.071265 -1.729384 -0.284664 1.297012 -0.527820 -0.175392 0.009283 -0.317391 0.342723 0.177660 0.185302 0.191455 0.172425 0.187375 0.194986 0.319666 0.199739 0.177867 0.182689 0.175145 0.179461 0.173733 -0.00000 -1.8179 1.4126 -3.4752 4.1686 -232.6599 -140.5879 -204.0057 -15.5195 -11.5557 -0.2609 -40.2420 51.8299 -11.5879 -15.5195 -11.5557 -0.2609 -212.0237 63.8838 -43.5584 -79.2540 -6.8834 -59.8289 -100.8972 -31.6658 -4.6364 22.2423 -14552.6590 -4031.4415 -2312.3865 485.0494 -203.2652 95.5050 -83.3537 -283.7143 -87.9943 -2876.0859 -2808.1242 -1062.2608 -54.1827 -0.1948 27.4864 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-10T00:00:00.000 0 Electronic spectrum Chlorantraniliprole CONF99 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4613.5378403 RMSD=1.813e-09 PG=C01 [X(C18H14Br1Cl2N5O2)] 0 -4.7070237869 -2.271340385 -0.3036342525 0 7.0072287161 -1.5926819829 -0.1161966572 0 -2.2103741493 2.014443949 -2.9706941664 0 0.8182765387 0.8470294286 -0.73436697 0 3.1103113979 0.1643279036 3.4388797098 0 1.0973831327 -1.0910236045 0.4306742047 0 -2.0253151055 0.6100537989 -0.288354851 0 -3.2955028158 0.1518615777 -0.3309981473 0 2.1498239091 1.500278045 1.8720220761 0 -1.4980397261 2.5429487044 0.9218243285 0 2.5223601573 -1.1695290542 0.289003147 0 3.0439013767 -2.0130340709 -0.7062057485 0 3.3648851484 -0.463130366 1.1510026355 0 -1.1156450611 -0.4022383156 -0.169104506 0 0.3454171003 -0.1517227029 -0.1878036631 0 4.4296993011 -2.1313943612 -0.8199757246 0 4.7498192851 -0.6013235901 1.0373639183 0 2.1255079628 -2.771273005 -1.6264784839 0 5.258010113 -1.4276949697 0.0474982092 0 -1.8354302105 -1.5840961862 -0.1488707127 0 2.8463875573 0.4225534779 2.2572162668 0 -1.7879942272 2.020679581 -0.2602657589 0 -3.1734696792 -1.1647287438 -0.255547447 0 -1.8695668541 2.7723814784 -1.4326635375 0 -1.6426170507 4.1417708671 -1.3595035711 0 -1.2737444474 3.859070539 0.9913841383 0 -1.3399958963 4.6944049497 -0.1201843996 0 1.5784593679 2.4416109833 2.8253463393 0 0.6289539264 -1.8765462055 0.8662688116 0 4.8561649573 -2.7718311172 -1.5820254348 0 5.4068415599 -0.0678064661 1.7118996871 0 1.4507906908 -2.0905983696 -2.1539096413 0 2.6941468192 -3.3345241875 -2.3675134387 0 1.5026082744 -3.4765082975 -1.0672388027 0 -1.4529690469 -2.5898833633 -0.1023856403 0 1.9306890408 1.6112983894 0.8886751412 0 -1.6924901673 4.7533836028 -2.2515511845 0 -1.0390951928 4.2557614734 1.9726398401 0 -1.1548320118 5.7567696417 -0.0203231588 0 2.3149542261 2.6921487237 3.5905659859 0 0.6930656998 2.0247477069 3.3141196119 0 1.2984271698 3.3468795231 2.2895738469 Gaussian 16 10-Sep-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=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 469.03489999999977 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:-4.707,-2.2713,-.3036;7.0072,-1.5927,-.1162;-2.2104,2.0144,-2.9707;.8183,.847,-.7344;3.1103,.1643,3.4389;1.0974,-1.091,.4307;-2.0253,.6101,-.2884;-3.2955,.1519,-.331;2.1498,1.5003,1.872;-1.498,2.5429,.9218;2.5224,-1.1695,.289;3.0439,-2.013,-.7062;3.3649,-.4631,1.151;-1.1156,-.4022,-.1691;.3454,-.1517,-.1878;4.4297,-2.1314,-.82;4.7498,-.6013,1.0374;2.1255,-2.7713,-1.6265;5.258,-1.4277,.0475;-1.8354,-1.5841,-.1489;2.8464,.4226,2.2572;-1.788,2.0207,-.2603;-3.1735,-1.1647,-.2555;-1.8696,2.7724,-1.4327;-1.6426,4.1418,-1.3595;-1.2737,3.8591,.9914;-1.34,4.6944,-.1202;1.5785,2.4416,2.8253;.629,-1.8765,.8663;4.8562,-2.7718,-1.582;5.4068,-.0678,1.7119;1.4508,-2.0906,-2.1539;2.6941,-3.3345,-2.3675;1.5026,-3.4765,-1.0672;-1.453,-2.5899,-.1024;1.9307,1.6113,.8887;-1.6925,4.7534,-2.2516;-1.0391,4.2558,1.9726;-1.1548,5.7568,-.0203;2.315,2.6921,3.5906;.6931,2.0247,3.3141;1.2984,3.3469,2.2896; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Chlorantraniliprole CONF99 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 3368.7379271015 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 -0.0540818049 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 11.735392 0.000000 5.631555 10.301637 0.000000 6.359143 6.681127 3.941667 0.000000 9.002756 5.559822 8.533186 4.809937 0.000000 5.968542 5.956258 5.670493 2.278436 3.831069 0.000000 3.936271 9.298846 3.033398 2.888096 6.361258 3.627935 0.000000 2.804469 10.451596 3.408036 4.191556 7.432805 4.628429 1.350976 0.000000 8.122496 6.092109 6.536635 2.998836 2.272079 3.146420 4.784508 6.026866 0.000000 5.914111 9.514227 3.992297 3.314277 5.764573 4.492572 2.340649 3.243106 3.911131 0.000000 7.336839 4.522974 6.569786 2.831554 3.470819 1.434152 4.917480 5.998167 3.126116 5.508772 0.000000 7.765670 4.028991 6.996849 3.624108 4.682633 2.435474 5.722949 6.709367 4.448595 6.636015 1.404972 0.000000 8.398887 4.018501 7.362763 3.428754 2.385978 2.460628 5.681350 6.850935 2.418929 5.721632 1.397101 2.440175 0.000000 4.050882 8.209813 3.858457 2.370705 5.585450 2.394087 1.366183 2.254998 4.295236 3.163934 3.746155 4.492768 4.671353 0.000000 5.480270 6.816247 4.355322 1.232815 4.571363 1.352869 2.492145 3.656360 3.198105 3.448313 2.449971 3.318891 3.317614 1.482501 0.000000 9.152371 2.725651 8.118137 4.681956 5.014875 3.708211 7.033162 8.070384 5.062976 7.747351 2.406857 1.395489 2.793150 5.845037 4.582587 0.000000 9.696345 2.722020 8.446956 4.549042 3.006906 3.734725 7.009095 8.195542 3.445774 6.995394 2.417535 2.818354 1.396443 5.991567 4.593684 2.427613 0.000000 6.977345 5.244161 6.596202 3.949282 5.936787 2.848185 5.518449 6.293675 5.521435 6.918446 2.528269 1.505083 3.818112 4.270988 3.478585 2.523725 4.323395 0.000000 10.006844 1.764591 8.759827 5.049447 4.318404 4.191776 7.570472 8.706368 4.643569 7.885091 2.758397 2.411010 2.394166 6.459254 5.081047 1.390612 1.385995 3.797364 0.000000 2.956739 8.842723 4.588329 3.646277 6.355258 3.029915 2.206764 2.275639 5.429514 4.276999 4.399311 4.929755 5.476268 1.383939 2.609464 6.324695 6.763025 4.391098 7.097881 0.000000 8.418375 5.196813 7.445536 3.639091 1.238008 2.947234 5.499871 6.670453 1.339801 5.015316 2.552172 3.840959 1.508968 4.718582 3.544400 4.301004 2.481817 5.079693 3.757951 5.633411 0.000000 5.190766 9.509631 2.743149 2.897391 6.412731 4.299476 1.430725 2.402096 4.508202 1.324453 5.390573 6.310065 5.891787 2.516127 3.045657 7.497513 7.162524 6.335996 7.850617 3.606808 5.510827 0.000000 1.891743 10.190642 4.290305 4.495606 7.409527 4.326259 2.114045 1.324385 6.321888 4.235580 5.721804 6.291138 6.724634 2.196248 3.662422 7.685129 8.047829 5.704349 8.441021 1.406271 6.713578 3.473671 0.000000 5.896185 9.979197 1.748187 3.379216 7.438620 5.215431 2.451400 3.180265 5.356743 2.394637 6.147505 6.897109 6.674081 3.499027 3.873786 8.006445 7.829380 6.835956 8.404396 4.541826 6.432506 1.395072 4.311218 0.000000 7.185642 10.452253 2.728333 4.159581 7.838040 6.172072 3.710370 4.439508 5.639402 2.789550 6.947986 7.763496 7.251402 4.726814 4.874346 8.747384 8.312951 7.877831 8.978711 5.855627 6.860350 2.393426 5.632155 1.389995 0.000000 7.144678 9.976114 4.469674 4.053043 6.233883 5.517252 3.571932 4.424884 4.249735 1.336908 6.339603 7.483682 6.342222 4.419331 4.483150 8.467347 7.495369 7.897441 8.456041 5.589610 5.512483 2.282709 5.513833 2.722481 2.396385 0.000000 7.739001 10.450054 4.008136 4.453949 7.279682 6.302019 4.144860 4.950066 5.133242 2.395730 7.033559 8.034408 7.095914 5.101813 5.131291 8.964967 8.152945 8.367496 9.002328 6.298083 6.436346 2.714615 6.140798 2.386885 1.390286 1.392034 0.000000 8.456343 7.375617 6.937710 3.973931 2.812297 4.294810 5.102639 6.241872 1.456500 3.619187 4.512684 5.870540 3.798982 4.930762 4.162313 6.506176 4.744877 6.876930 6.018892 6.058624 2.450920 4.585978 6.714047 5.488984 5.547869 3.675279 4.718963 0.000000 5.476969 6.459737 6.158236 3.164766 4.115900 1.013022 3.815951 4.577035 3.837646 4.905010 2.101927 2.885009 3.092594 2.507829 2.041195 4.165817 4.317059 3.042039 4.722289 2.681273 3.483907 4.722191 4.027851 5.756755 6.806926 6.044271 6.930170 4.835910 0.000000 9.661229 2.857643 8.647127 5.488098 6.072769 4.583068 7.775956 8.750013 6.124185 8.654020 3.393341 2.151077 3.876010 6.578285 5.399599 1.082937 3.403471 2.731019 2.150239 6.945653 5.383593 8.298196 8.295623 8.717573 9.491131 9.389733 9.811935 7.572863 4.966386 0.000000 10.545530 2.868522 9.180655 5.279780 2.882776 4.610851 7.726413 8.941615 3.618383 7.424126 3.399803 3.900594 2.154176 6.796532 5.406841 3.409339 1.082274 5.405613 2.154456 7.629686 2.663409 7.747056 8.871067 8.420277 8.766352 7.782656 8.459019 4.710992 5.178305 4.297085 0.000000 6.432330 5.939209 5.560813 3.323377 6.254438 2.793586 4.780913 5.556882 5.439776 6.294879 2.822136 2.154034 4.151488 3.657404 2.974334 3.264191 4.825532 1.093958 4.447534 3.882779 5.265136 5.565808 5.083778 5.932415 7.003048 7.260477 7.613199 6.734257 3.137310 3.519617 5.889525 0.000000 7.756757 5.167699 7.282143 4.865331 6.791860 3.925914 6.492759 7.223447 6.453314 7.933401 3.431296 2.151420 4.590724 5.286380 4.516402 2.618117 4.825906 1.090750 4.005206 5.338861 5.960448 7.294401 6.602828 7.680867 8.701643 8.875481 9.262208 7.846929 4.104640 2.368108 5.888274 1.771698 0.000000 6.371425 5.895263 6.896371 4.389999 6.012113 2.845784 5.454621 6.060445 5.816059 7.013852 2.863816 2.155849 4.179607 4.136790 3.628594 3.230841 4.820832 1.094582 4.420782 3.945520 5.297209 6.457426 5.279098 7.110114 8.247184 8.109055 8.702938 7.083933 2.657368 3.465244 5.880978 1.761898 1.769361 0.000000 3.275797 8.518776 5.477288 4.167772 6.399201 3.005833 3.256035 3.311247 5.797225 5.234215 4.239556 4.573751 5.413481 2.214504 3.030861 5.943983 6.612714 3.893746 6.812517 1.077054 5.755603 4.625414 2.239341 5.540494 6.850655 6.543505 7.285186 6.563315 2.404484 6.482871 7.530571 3.590245 4.783708 3.233030 0.000000 7.781755 6.086585 5.675003 2.110885 3.160502 2.864735 4.247100 5.561532 1.013566 3.553203 2.905629 4.113231 2.535545 3.801760 2.603870 4.813760 3.586823 5.056766 4.584117 5.046851 2.030892 3.913600 5.921825 4.602029 4.922003 3.915536 4.606596 2.136394 3.722912 5.820189 3.947243 4.815772 5.970494 5.467598 5.484640 0.000000 7.888507 10.978042 2.878743 4.885223 8.746847 7.009624 4.596966 5.237574 6.507682 3.872227 7.700667 8.402732 8.022870 5.590150 5.698437 9.323668 8.999622 8.460986 9.581274 6.678723 7.725703 3.382604 6.418830 2.150884 1.082731 3.389952 2.161124 6.466706 7.685433 9.998100 9.452689 7.531921 9.201646 8.907433 7.655054 5.732464 0.000000 7.825483 10.164195 5.552652 4.732565 6.008932 5.960731 4.401808 5.219207 4.215687 2.061206 6.704653 7.946375 6.506771 5.127367 5.100030 8.860145 7.614299 8.505738 8.698355 6.264096 5.465477 3.246892 6.237154 3.806073 3.388276 1.084106 2.159366 3.296944 6.450709 9.837520 7.766037 7.968954 9.507180 8.688447 7.165185 4.121624 4.303294 0.000000 8.783444 10.983755 4.880969 5.339341 7.837917 7.222752 5.226688 6.007827 5.711343 3.366612 7.847996 8.858309 7.777339 6.160929 6.098285 9.697916 8.741222 9.277277 9.630456 7.373469 7.046333 3.796951 7.213693 3.378184 2.153964 2.153823 1.082994 5.153542 7.888945 10.550262 8.943257 8.539476 10.147688 9.664960 8.352379 5.247061 2.504843 2.497663 0.000000 9.439767 7.356446 7.999251 4.934527 2.654332 5.077380 6.182159 7.301298 2.097908 4.656540 5.084869 6.413451 4.124271 5.956456 5.122769 6.869614 4.826424 7.556614 6.179646 7.035293 2.685387 5.666918 7.732457 6.538309 6.501305 4.582162 5.580086 1.091217 5.580087 7.941570 4.550440 7.524656 8.483118 7.772219 7.465588 2.935321 7.378254 4.038839 5.871102 0.000000 7.791372 8.044969 6.923074 4.218168 3.052835 4.264477 4.729564 5.718677 2.115859 3.285202 4.764562 6.163856 4.243493 4.614601 4.137795 6.951740 5.342014 7.033009 6.590060 5.604404 2.884591 4.351081 6.153485 5.445915 5.637371 3.553615 4.801547 1.093890 4.606102 8.019401 5.400516 6.885460 8.062697 7.079229 6.129665 2.754166 6.641763 3.126879 5.334906 1.775491 0.000000 8.622909 7.923220 6.462004 3.952722 3.838289 4.815694 5.018286 6.178975 2.075852 3.215163 5.089031 6.383577 4.481380 5.092026 4.391565 7.034604 5.391516 7.311041 6.595587 6.331003 3.308914 4.217403 6.843253 4.921512 4.753668 2.926381 3.818905 1.088568 5.455105 8.067552 5.373347 7.023811 8.263029 7.607135 6.966836 2.318300 5.616552 2.527949 4.142665 1.776114 1.778817 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:-4.5164,-2.8255,.8217;6.9152,-.8867,-.989;-3.0054,1.2729,-2.7328;.4428,.7675,-.8914;3.3916,.9393,2.9048;1.1347,-.9422,.4463;-2.2507,.2965,.0382;-3.4445,-.2954,.2609;2.0489,1.9264,1.3604;-1.8017,2.4282,.8942;2.5217,-.8884,.0853;2.9944,-1.8061,-.8678;3.3849,.02,.703;-1.2119,-.5858,.1336;.1866,-.1868,-.1542;4.3521,-1.7917,-1.1902;4.7442,.0148,.3834;2.0548,-2.7819,-1.5237;5.2025,-.8866,-.5645;-1.7644,-1.8221,.419;2.9261,.9954,1.759;-2.1934,1.7136,-.1499;-3.146,-1.567,.48;-2.5416,2.276,-1.3782;-2.4826,3.6579,-1.5154;-1.7391,3.757,.7606;-2.074,4.412,-.4212;1.5087,2.929,2.2684;.8394,-1.7022,1.0475;4.7399,-2.4861,-1.9251;5.4199,.7065,.8696;1.2287,-2.2597,-2.0152;2.5754,-3.3823,-2.2709;1.6159,-3.4616,-.7864;-1.2543,-2.7644,.5283;1.6753,1.871,.4198;-2.7406,4.1261,-2.4569;-1.4152,4.3133,1.6329;-2.013,5.4913,-.4868;2.3118,3.3637,2.8658;.7652,2.4951,2.9433;1.04,3.7129,1.6761; 0.1756142 0.0739199 0.0624123 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= 1.01D-06 NBF= 1260 NBsUse= 1254 1.00D-06 EigRej= 8.47D-07 NBFU= 1254 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= 1372 1372 1372 1372 1372 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -4613.54232862087 -4613.62868203749 -0.086353416620 -4613.62855995514 0.000122082347 -4613.62916839809 -0.000608442951 -4613.62923625802 -0.000067859934 -4613.62924211542 -0.000005857397 -4613.62924310508 -0.000000989663 -4613.62924315422 -0.000000049136 -4613.62924316423 -0.000000010014 -4613.62924316491 -0.000000000677 -4613.62924316528 -0.000000000369 -4613.62924316516 0.000000000118 -4613.62924316520 -0.000000000035 -4613.62924317 13 4.603301898179e+03 -1.768374100183e+04 5.098128386103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320506937 LenY= 11318460607 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. PT29329.800S 2024-09-10T15:32:45.000 -482.84412 -101.57010 -101.56018 -62.49703 -56.31730 -56.31343 -56.31333 -19.11992 -19.10181 -14.42212 -14.36454 -14.36427 -14.34402 -14.34022 -10.30913 -10.28440 -10.27650 -10.26250 -10.26100 -10.24740 -10.24408 -10.23348 -10.22476 -10.21182 -10.20785 -10.20618 -10.19999 -10.19931 -10.19472 -10.19471 -10.19192 -10.16994 -9.48487 -9.47491 -8.70815 -7.24889 -7.24008 -7.23956 -7.23869 -7.23021 -7.22981 -6.53880 -6.52697 -6.52669 -2.64992 -2.64647 -2.64626 -2.63676 -2.63676 -1.09207 -1.06677 -1.04650 -0.98265 -0.96025 -0.92972 -0.90030 -0.89465 -0.87913 -0.85124 -0.82631 -0.81667 -0.79968 -0.79842 -0.75674 -0.75266 -0.71725 -0.70748 -0.67804 -0.66215 -0.65168 -0.63718 -0.62404 -0.59684 -0.59341 -0.58889 -0.58482 -0.54522 -0.53277 -0.52203 -0.51893 -0.51402 -0.49865 -0.47644 -0.47334 -0.47267 -0.47010 -0.45975 -0.45307 -0.45120 -0.44302 -0.43634 -0.43208 -0.42904 -0.42769 -0.42582 -0.41773 -0.40782 -0.40565 -0.39838 -0.39280 -0.38444 -0.38016 -0.37454 -0.36977 -0.34574 -0.34227 -0.33837 -0.33202 -0.32526 -0.31126 -0.31028 -0.29986 -0.29875 -0.29570 -0.28512 -0.28350 -0.27327 -0.27112 -0.26543 -0.26291 -0.25863 -0.06361 -0.05755 -0.04516 -0.04379 -0.03423 -0.01941 -0.00545 -0.00334 0.00025 0.00368 0.00822 0.01035 0.01643 0.01912 0.02128 0.02760 0.03237 0.03309 0.03675 0.04336 0.04572 0.04828 0.04832 0.05223 0.05525 0.05729 0.06087 0.06526 0.06568 0.06921 0.07406 0.07762 0.08088 0.08233 0.08443 0.08920 0.09045 0.09824 0.09953 0.10072 0.10229 0.10386 0.10887 0.10976 0.11230 0.11399 0.11751 0.12264 0.12397 0.12521 0.12639 0.12958 0.13074 0.13715 0.13875 0.14312 0.14426 0.14454 0.15046 0.15288 0.15770 0.16151 0.16217 0.16376 0.16640 0.16751 0.16996 0.17256 0.17431 0.17448 0.17889 0.18160 0.18308 0.18576 0.18883 0.19196 0.19322 0.19441 0.19509 0.19945 0.20166 0.20198 0.20515 0.20810 0.20952 0.21398 0.21626 0.22113 0.22188 0.22327 0.22554 0.22709 0.22933 0.23228 0.23398 0.23548 0.24127 0.24173 0.24266 0.24419 0.24940 0.25124 0.25381 0.25640 0.25950 0.26127 0.26353 0.26465 0.26598 0.26725 0.26848 0.27311 0.27483 0.27640 0.27844 0.28317 0.28595 0.28752 0.28956 0.29026 0.29238 0.29976 0.30359 0.30397 0.30440 0.31147 0.31347 0.31547 0.31598 0.31806 0.32077 0.32222 0.32470 0.32831 0.33113 0.33493 0.33638 0.33949 0.34040 0.34274 0.34645 0.34751 0.35200 0.35560 0.35742 0.36176 0.36308 0.36730 0.37078 0.37375 0.37784 0.38099 0.38205 0.38764 0.38888 0.39207 0.39396 0.39515 0.39955 0.40392 0.40505 0.40750 0.41377 0.41692 0.41986 0.42158 0.42644 0.43119 0.43493 0.43909 0.44054 0.44223 0.44352 0.44722 0.45014 0.45248 0.45866 0.46081 0.46386 0.46909 0.47031 0.47458 0.47614 0.47711 0.48101 0.48266 0.48704 0.49152 0.49524 0.50548 0.50860 0.51266 0.51457 0.51658 0.52102 0.52305 0.52700 0.52898 0.53111 0.53399 0.53660 0.54154 0.54609 0.54795 0.54859 0.55354 0.55469 0.56094 0.56338 0.56559 0.56847 0.57485 0.57631 0.57888 0.58135 0.58538 0.58603 0.58853 0.59234 0.59861 0.60090 0.60294 0.60697 0.61041 0.61366 0.61413 0.61820 0.62226 0.63157 0.63220 0.63340 0.63640 0.63875 0.64010 0.64311 0.64575 0.64958 0.65553 0.65779 0.66113 0.66433 0.67057 0.67456 0.67960 0.68171 0.68375 0.68841 0.69051 0.69493 0.69758 0.69896 0.70416 0.70717 0.71082 0.71650 0.72066 0.72105 0.72797 0.72939 0.73238 0.73695 0.74119 0.74328 0.74538 0.75218 0.75535 0.75801 0.76241 0.76648 0.77044 0.77315 0.77791 0.78043 0.78305 0.79158 0.79221 0.79722 0.79942 0.80150 0.80547 0.81001 0.81796 0.81952 0.82496 0.83146 0.83539 0.83804 0.84048 0.84767 0.85247 0.85739 0.86221 0.86430 0.86637 0.87294 0.87897 0.88463 0.88758 0.89017 0.89537 0.90182 0.90552 0.90858 0.91222 0.91925 0.92810 0.93214 0.93586 0.93837 0.94908 0.95646 0.95797 0.96430 0.96724 0.96817 0.97860 0.98129 0.99129 1.00053 1.00343 1.00541 1.00952 1.01842 1.02172 1.02988 1.03376 1.03604 1.04213 1.04704 1.05044 1.05428 1.05918 1.06249 1.06612 1.07163 1.07336 1.07874 1.08281 1.08372 1.08943 1.09220 1.09451 1.09761 1.10437 1.10937 1.11070 1.11381 1.11559 1.12044 1.12608 1.12899 1.13219 1.13707 1.13922 1.14895 1.15160 1.15249 1.15686 1.15803 1.16485 1.16557 1.16781 1.17086 1.17400 1.17876 1.18261 1.18644 1.18986 1.19260 1.19446 1.19989 1.20608 1.21042 1.21406 1.21897 1.21956 1.22161 1.23327 1.23488 1.23892 1.24115 1.24306 1.25183 1.25389 1.25746 1.25855 1.26350 1.26684 1.26852 1.27070 1.27766 1.28098 1.28199 1.29230 1.29292 1.29762 1.30430 1.30939 1.31077 1.32048 1.32178 1.32535 1.33176 1.33823 1.33941 1.34194 1.34719 1.35539 1.35917 1.36415 1.36545 1.37163 1.37711 1.37841 1.38272 1.38808 1.39727 1.40160 1.40738 1.41102 1.41107 1.41711 1.41838 1.42182 1.42365 1.43019 1.43335 1.43811 1.44359 1.44532 1.44979 1.46103 1.46406 1.46927 1.47664 1.47972 1.48076 1.48901 1.49409 1.50093 1.50297 1.50530 1.51147 1.51278 1.52147 1.52797 1.53147 1.53576 1.53656 1.54409 1.54876 1.55662 1.55998 1.56517 1.56775 1.58086 1.58434 1.58742 1.59099 1.59590 1.59999 1.61515 1.62330 1.62719 1.63592 1.63644 1.64077 1.64549 1.65090 1.65284 1.66141 1.66602 1.67140 1.67710 1.68708 1.69199 1.69659 1.70158 1.71127 1.71362 1.72210 1.72861 1.74218 1.74401 1.75112 1.75916 1.77033 1.77588 1.78087 1.78866 1.79698 1.80736 1.81479 1.81790 1.82319 1.82914 1.83138 1.84053 1.84824 1.85842 1.86711 1.87504 1.88155 1.89518 1.90164 1.90726 1.91872 1.92317 1.93270 1.94085 1.94378 1.95151 1.96039 1.97106 1.97538 1.98542 1.98708 1.99934 2.00254 2.01081 2.01707 2.02354 2.02962 2.03364 2.03454 2.04693 2.05103 2.06502 2.06813 2.07327 2.07973 2.08326 2.09108 2.09235 2.09707 2.10855 2.11622 2.12088 2.12517 2.12848 2.13366 2.13540 2.14550 2.15003 2.15487 2.16222 2.17098 2.17285 2.18235 2.18575 2.19292 2.19712 2.20011 2.21248 2.21756 2.22525 2.22682 2.23859 2.24736 2.25893 2.26704 2.27068 2.28640 2.29105 2.29790 2.30663 2.32121 2.32242 2.33181 2.34145 2.35448 2.36310 2.36897 2.37570 2.39050 2.39397 2.39538 2.40214 2.41171 2.41504 2.42600 2.44111 2.44768 2.45811 2.45962 2.46588 2.48094 2.49861 2.51126 2.51439 2.52311 2.53310 2.55017 2.56279 2.57872 2.58488 2.58959 2.59423 2.60626 2.61346 2.62133 2.62854 2.64116 2.64882 2.65220 2.67493 2.67961 2.68938 2.69700 2.70960 2.71385 2.72647 2.73170 2.73609 2.74436 2.74977 2.75471 2.77582 2.78115 2.78800 2.80739 2.80851 2.81858 2.82705 2.82939 2.83357 2.83971 2.84365 2.84767 2.86066 2.86513 2.87042 2.87329 2.88294 2.88550 2.89383 2.89800 2.89936 2.90484 2.90937 2.91609 2.92379 2.92672 2.93528 2.94160 2.94954 2.95671 2.96450 2.97399 2.98006 2.98335 2.98794 2.98898 2.99452 2.99793 3.00306 3.00592 3.01504 3.02245 3.03159 3.03923 3.04479 3.05871 3.06079 3.06717 3.07576 3.08786 3.09064 3.10222 3.11653 3.12626 3.13414 3.13731 3.14918 3.15227 3.16209 3.16735 3.17590 3.18219 3.19103 3.20132 3.21094 3.21437 3.22308 3.23396 3.24234 3.24854 3.25710 3.25741 3.26501 3.26733 3.27032 3.28659 3.28975 3.29052 3.29185 3.30531 3.31188 3.31845 3.32899 3.32987 3.33587 3.35403 3.35604 3.36113 3.36198 3.36611 3.37411 3.37950 3.38126 3.39394 3.39794 3.39992 3.40981 3.42280 3.42728 3.43043 3.44036 3.44861 3.45958 3.46719 3.47145 3.47904 3.48295 3.48801 3.49272 3.50391 3.50966 3.52025 3.52313 3.53686 3.53905 3.54436 3.55819 3.57487 3.58269 3.58349 3.60272 3.60458 3.61223 3.61493 3.62039 3.62811 3.63427 3.64228 3.64627 3.65276 3.65727 3.66656 3.67811 3.68108 3.68891 3.70372 3.70800 3.71086 3.72215 3.73635 3.73952 3.74962 3.75366 3.76391 3.77285 3.77469 3.79367 3.80323 3.81437 3.82720 3.83873 3.84910 3.85114 3.86722 3.87308 3.88815 3.89552 3.90240 3.90844 3.92003 3.92536 3.94538 3.94893 3.95658 3.96997 3.97294 3.98826 3.99954 4.01649 4.02033 4.04643 4.05011 4.06393 4.06641 4.07874 4.10219 4.11599 4.12210 4.13026 4.14195 4.15697 4.15943 4.17039 4.18283 4.18367 4.19969 4.21776 4.22346 4.23166 4.23920 4.24282 4.24620 4.26046 4.26393 4.27342 4.27654 4.27969 4.28770 4.30316 4.30728 4.31260 4.32358 4.32922 4.33137 4.34125 4.34674 4.35487 4.36333 4.36619 4.37602 4.38701 4.38848 4.39967 4.40961 4.41941 4.42574 4.43636 4.44537 4.44922 4.45647 4.45754 4.46172 4.47140 4.47543 4.47873 4.48352 4.48907 4.49811 4.50563 4.51518 4.52030 4.52752 4.53974 4.55125 4.56030 4.56888 4.57550 4.57675 4.58518 4.60095 4.62140 4.63484 4.65020 4.66883 4.69118 4.70883 4.72065 4.72632 4.74030 4.74688 4.75822 4.77699 4.79236 4.79672 4.81947 4.83122 4.84840 4.86000 4.87893 4.89757 4.92221 4.92707 4.95681 4.97876 4.98261 4.99483 5.00568 5.03702 5.05021 5.08369 5.09975 5.12242 5.13074 5.15111 5.15207 5.15690 5.16330 5.20086 5.20272 5.20736 5.22076 5.22857 5.23726 5.26624 5.27387 5.27830 5.28732 5.29882 5.33148 5.35722 5.36156 5.37440 5.40964 5.42161 5.45673 5.47507 5.49048 5.49413 5.53176 5.55715 5.61937 5.62344 5.63589 5.65006 5.65477 5.67300 5.69497 5.70570 5.74340 5.78171 5.79240 5.80250 5.81111 5.82761 5.84255 5.84571 5.87889 5.90915 5.91040 5.93533 5.96359 6.01000 6.02266 6.03740 6.09596 6.11222 6.12748 6.13439 6.16867 6.26959 6.29489 6.30873 6.39391 6.40728 6.45636 6.52903 6.63717 6.75286 6.87249 6.89773 6.95488 6.99191 7.02623 7.08788 7.11738 7.12554 7.12664 7.14574 7.14674 7.16698 7.19127 7.19870 7.20680 7.23949 7.27838 7.28230 7.28921 7.29166 7.30312 7.31004 7.32182 7.32604 7.33418 7.36194 7.36625 7.37415 7.38968 7.39919 7.41109 7.42376 7.43503 7.44047 7.44677 7.45706 7.46859 7.47317 7.48054 7.50231 7.51568 7.52799 7.54330 7.56729 7.57550 7.58568 7.61067 7.62031 7.63861 7.64828 7.66342 7.67006 7.68225 7.70059 7.71146 7.72597 7.74955 7.75790 7.78734 7.78894 7.84542 7.85805 7.87330 7.87904 7.93654 7.94100 7.94431 7.96772 7.97499 7.98350 8.00538 8.00748 8.04582 8.07085 8.08591 8.08812 8.09348 8.11615 8.14105 8.16660 8.18093 8.20271 8.22435 8.27512 8.29032 8.31123 8.33284 8.36914 8.38543 8.41460 8.44970 8.45730 8.55676 8.64325 8.69387 8.73016 8.74344 8.76389 8.77437 8.81487 8.90228 9.02957 9.38627 10.02829 10.11874 10.20190 10.41150 10.43198 10.45397 10.50311 10.51272 10.51779 10.63369 10.66177 10.70924 10.71866 10.76709 10.79985 10.83510 10.87563 10.93621 11.05084 11.17825 11.18618 11.22001 11.34536 11.37204 11.45222 11.55347 12.20741 14.42184 14.45440 14.49791 14.54580 14.67421 14.69413 14.83415 14.86765 15.09974 15.13152 24.08076 24.24968 24.38259 24.45038 24.58023 24.90561 24.95226 24.97783 25.15781 25.17808 25.20166 25.25203 25.36727 25.38361 25.39311 25.48300 25.67195 25.76774 26.06215 26.20085 27.05384 27.15954 28.16564 28.49181 36.16945 36.18808 36.19823 36.22268 36.36177 48.25529 50.44489 50.46614 216.03883 216.13841 289.79550 289.93127 290.408341021 .12498 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 -0.066240 -0.289837 -0.597563 -0.751027 -0.873411 -0.683963 0.047690 -0.876616 -0.662921 -0.978482 0.178148 0.440807 0.240135 0.814221 0.610774 -0.529456 -0.388607 -0.486981 0.443285 -0.612776 1.071276 0.053160 0.188083 1.458739 -0.242277 -0.024811 -0.003722 -0.112382 0.282615 0.156603 0.162854 0.204734 0.141205 0.187608 0.196069 0.284386 0.171644 0.168088 0.164090 0.156093 0.168052 0.190714 -0.00000 -1.8353 1.4126 -3.4402 4.1472 -232.0180 -141.0581 -203.3139 -15.6569 -11.3315 -0.3859 -39.8880 51.0719 -11.1839 -15.6569 -11.3315 -0.3859 -213.1495 62.5614 -42.8759 -76.7542 -4.5948 -58.9402 -100.1870 -31.8099 -5.0316 21.0110 -14536.5687 -4046.3659 -2306.9276 470.6236 -191.6008 92.0056 -83.9879 -282.0612 -90.2811 -2877.3117 -2798.9601 -1063.6826 -53.5336 1.8923 27.7976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-09-10T00:00:00.000 0 Single Point Chlorantraniliprole CONF99 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4613.6292432 RMSD=1.961e-09 Dipole=-0.4286921,0.808541,-1.3508132 Quadrupole=-28.0482408,38.8647042,-10.8164634,-2.6623644,-12.1026253,6.4111517 PG=C01 [X(C18H14Br1Cl2N5O2)] 0 -4.7070237869 -2.271340385 -0.3036342525 0 7.0072287161 -1.5926819829 -0.1161966572 0 -2.2103741493 2.014443949 -2.9706941664 0 0.8182765387 0.8470294286 -0.73436697 0 3.1103113979 0.1643279036 3.4388797098 0 1.0973831327 -1.0910236045 0.4306742047 0 -2.0253151055 0.6100537989 -0.288354851 0 -3.2955028158 0.1518615777 -0.3309981473 0 2.1498239091 1.500278045 1.8720220761 0 -1.4980397261 2.5429487044 0.9218243285 0 2.5223601573 -1.1695290542 0.289003147 0 3.0439013767 -2.0130340709 -0.7062057485 0 3.3648851484 -0.463130366 1.1510026355 0 -1.1156450611 -0.4022383156 -0.169104506 0 0.3454171003 -0.1517227029 -0.1878036631 0 4.4296993011 -2.1313943612 -0.8199757246 0 4.7498192851 -0.6013235901 1.0373639183 0 2.1255079628 -2.771273005 -1.6264784839 0 5.258010113 -1.4276949697 0.0474982092 0 -1.8354302105 -1.5840961862 -0.1488707127 0 2.8463875573 0.4225534779 2.2572162668 0 -1.7879942272 2.020679581 -0.2602657589 0 -3.1734696792 -1.1647287438 -0.255547447 0 -1.8695668541 2.7723814784 -1.4326635375 0 -1.6426170507 4.1417708671 -1.3595035711 0 -1.2737444474 3.859070539 0.9913841383 0 -1.3399958963 4.6944049497 -0.1201843996 0 1.5784593679 2.4416109833 2.8253463393 0 0.6289539264 -1.8765462055 0.8662688116 0 4.8561649573 -2.7718311172 -1.5820254348 0 5.4068415599 -0.0678064661 1.7118996871 0 1.4507906908 -2.0905983696 -2.1539096413 0 2.6941468192 -3.3345241875 -2.3675134387 0 1.5026082744 -3.4765082975 -1.0672388027 0 -1.4529690469 -2.5898833633 -0.1023856403 0 1.9306890408 1.6112983894 0.8886751412 0 -1.6924901673 4.7533836028 -2.2515511845 0 -1.0390951928 4.2557614734 1.9726398401 0 -1.1548320118 5.7567696417 -0.0203231588 0 2.3149542261 2.6921487237 3.5905659859 0 0.6930656998 2.0247477069 3.3141196119 0 1.2984271698 3.3468795231 2.2895738469