Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Cyantraniliprole CONF82 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 119 119 756 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C19H14BrClN6O2)] C1[X(C19H14BrClN6O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 459.59929999999974 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.0318,1.2516,-.1706;2.2667,-2.4259,2.6569;-.8243,-1.0093,.193;-2.6349,1.5031,.2967;-.6297,.4109,-1.5686;1.5952,.1352,1.2482;2.8764,.4607,1.3808;-3.9294,-.3148,.6481;-.1035,.731,2.712;-6.2949,-1.046,-4.9225;-1.8272,.0974,-2.226;-1.7513,-.1821,-3.5969;-3.0495,.0607,-1.5474;1.1671,.2286,-.0327;-2.9187,-.4778,-4.2812;-.193,-.1837,-.4383;-4.2036,-.2542,-2.2497;-4.1385,-.5171,-3.6133;-.434,-.1769,-4.3099;-3.164,.4781,-.1092;2.2491,.6282,-.7798;.8266,-.1438,2.4045;3.2751,.7499,.1657;1.0767,-1.2902,3.1475;.3165,-1.5093,4.2842;-5.3322,-.8128,-4.3355;-.8429,.5157,3.7901;-.6619,-.5867,4.6113;-4.1529,-.0768,2.0535;-.0118,1.0605,-2.0358;-2.877,-.693,-5.3412;-5.163,-.2649,-1.7494;.2835,-.8438,-3.8288;-.5517,-.5013,-5.342;.0141,.8193,-4.3326;2.3046,.7765,-1.846;-4.2182,-1.206,.2761;.4776,-2.3884,4.8936;-1.6041,1.2533,4.0117;-1.2778,-.7244,5.4889;-4.3207,.9812,2.2458;-3.3099,-.4126,2.6612;-5.0399,-.6246,2.3642; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461171/Gau-2694990.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461171/" 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 Cyantraniliprole CONF82 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 19 21 21 22 24 25 25 27 27 28 29 29 29 23 24 16 20 11 16 30 7 14 22 23 20 29 37 22 27 26 12 13 15 19 17 20 16 21 18 31 18 32 26 33 34 35 23 36 24 25 28 38 28 39 40 41 42 43 1.8576 1.7166 1.216 1.2229 1.4017 1.3497 1.0109 1.3286 1.3538 1.4162 1.3111 1.3372 1.4428 1.008 1.3134 1.3248 1.1515 1.4012 1.3985 1.3851 1.4979 1.3871 1.5019 1.4779 1.3743 1.3913 1.0824 1.3903 1.0821 1.4261 1.0913 1.0883 1.0926 1.4005 1.0779 1.3889 1.3849 1.384 1.0818 1.3865 1.0828 1.081 1.0883 1.0922 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 7 7 14 6 20 20 29 22 5 5 12 11 11 15 11 11 17 6 6 16 12 12 18 3 3 5 13 13 18 15 15 17 12 12 12 33 33 34 4 4 8 14 14 23 6 6 9 1 1 7 2 2 22 24 24 28 9 9 28 25 25 27 8 8 8 41 41 42 5 5 5 6 6 6 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 29 29 29 16 30 30 14 22 22 23 29 37 37 27 12 13 13 15 19 19 17 20 20 16 21 21 18 31 31 5 14 14 18 32 32 17 26 26 33 34 35 34 35 35 8 13 13 23 36 36 9 24 24 7 21 21 22 25 25 28 38 38 28 39 39 27 40 40 41 42 43 42 43 43 124.7952 116.6896 118.1857 112.4875 119.3545 127.9131 104.7631 122.8529 118.6386 117.4479 118.526 117.2078 121.6682 121.1239 118.7015 120.8443 120.4511 119.1712 121.5993 118.9781 122.1042 106.5845 131.0313 120.5198 119.587 119.8878 124.4599 121.6493 113.8703 120.0392 120.3886 119.5408 120.4342 119.7757 119.7856 111.4808 110.8119 111.9469 107.8831 107.2536 107.2487 123.8311 121.1829 114.9085 103.5936 128.1881 128.1816 116.3801 120.1107 123.5091 120.9919 126.4416 112.5661 121.202 120.6951 118.0874 118.4604 120.611 120.9242 122.5653 116.6298 120.8036 118.84 120.6435 120.516 110.8799 111.822 108.7539 108.6337 108.263 108.3936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 10 10 26 26 18 18 43 43 -1 -2 180.2226 estimate D2E/DX2|estimate D2E/DX2 180.3089 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 16 16 30 30 11 11 30 30 14 22 7 7 22 22 7 7 14 14 6 6 29 29 37 37 20 20 20 37 37 37 27 27 22 22 5 5 13 13 5 5 12 12 11 11 19 19 11 11 11 15 15 15 11 11 20 20 11 11 17 17 6 6 21 21 6 6 16 16 12 12 31 31 13 13 32 32 14 14 36 36 6 6 9 9 2 2 22 22 24 24 38 38 9 9 39 39 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 11 11 11 11 16 16 16 16 7 7 14 14 14 14 22 22 22 22 23 23 20 20 20 20 29 29 29 29 29 29 22 22 27 27 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 16 16 16 16 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 12 13 12 13 3 14 3 14 23 23 16 21 16 21 9 24 9 24 1 21 4 13 4 13 41 42 43 41 42 43 6 24 28 39 15 19 15 19 17 20 17 20 18 31 18 31 33 34 35 33 34 35 18 32 18 32 4 8 4 8 3 5 3 5 23 36 23 36 17 26 17 26 15 26 15 26 1 7 1 7 2 25 2 25 28 38 28 38 27 40 27 40 25 40 25 40 -128.3316 51.5417 44.9345 -135.1921 -4.6464 173.7209 -177.8202 0.547 -0.7518 -175.5112 175.1926 0.6484 -10.5988 174.857 110.9051 -68.9558 -62.9543 117.1848 -179.2426 0.5703 -3.4204 179.7536 -171.3326 11.8415 42.1978 -79.2092 161.1269 -149.7551 88.838 -30.8259 -179.6251 0.2306 0.7553 -179.6663 -179.1233 1.5231 1.0026 -178.351 179.9243 5.7452 -0.2072 -174.3864 -1.0334 179.816 178.3228 -0.8279 54.7067 174.8796 -65.4399 -124.6355 -4.4627 115.2178 -0.5646 -178.5206 173.7685 -4.1875 45.5371 -137.5447 -128.653 48.2652 -25.1621 156.4194 147.8999 -30.5187 -0.2626 177.6582 -174.1337 3.7871 0.2813 179.5052 179.4294 -1.3467 0.535 -178.6888 178.5084 -0.7154 179.6063 -0.1944 1.6853 -178.1153 -2.5909 178.8325 177.5586 -1.0181 -177.7716 1.4753 0.8127 -179.9405 0.083 179.8036 -179.1614 0.5592 -0.911 179.3681 179.5278 -0.1931 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 787 A 756 A 1231 787 3335.5950385171 43 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= 756 RedAO= T EigKep= 1.39D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.84D-07 NBFU= 751 Berny optimization. local minimum Step number 20 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00604 0.00867 0.00918 0.01092 0.01527 0.01630 0.01746 0.01833 0.01903 0.02029 0.02081 0.02134 0.02191 0.02194 0.02216 0.02231 0.02242 0.02257 0.02264 0.02283 0.02290 0.02299 0.02315 0.02345 0.02365 0.02398 0.02450 0.02506 0.02662 0.02696 0.03957 0.04301 0.05233 0.06265 0.07251 0.07264 0.07529 0.07764 0.08997 0.09522 0.15308 0.15715 0.15872 0.15982 0.15998 0.15999 0.16000 0.16002 0.16003 0.16012 0.16026 0.16057 0.16103 0.16356 0.20884 0.22005 0.22166 0.22370 0.22714 0.23495 0.23582 0.24030 0.24486 0.24816 0.24881 0.24946 0.24971 0.24993 0.25130 0.25144 0.25359 0.25753 0.26546 0.27648 0.29788 0.30692 0.31618 0.32596 0.33490 0.34164 0.34523 0.34724 0.34961 0.35013 0.35072 0.35213 0.35661 0.35720 0.35783 0.35824 0.35896 0.36278 0.37502 0.39131 0.41533 0.41629 0.42530 0.43221 0.43720 0.44402 0.44961 0.45866 0.46001 0.46492 0.46750 0.47294 0.47584 0.47877 0.48108 0.48461 0.49865 0.53628 0.55497 0.57854 0.58475 0.59179 0.61805 0.63070 0.94289 0.98101 1.33695 1.49090 -4.14307380e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.57579 3.30497 2.31732 2.33235 2.67336 2.57193 1.91266 2.55600 2.58148 2.70131 2.50054 2.54369 2.75180 1.90948 2.50333 2.52431 2.18477 2.66369 2.65873 2.62945 2.84582 2.63111 2.85018 2.80854 2.61394 2.64489 2.04726 2.64204 2.04585 2.69732 2.06756 2.06084 2.07140 2.65991 2.03603 2.63613 2.62787 2.62700 2.04601 2.63107 2.04878 2.04666 2.06026 2.06642 2.06019 2.19239 2.03889 2.04731 1.95796 2.08898 2.22624 1.82087 2.13071 2.05604 2.05640 2.06397 2.04868 2.12318 2.11131 2.07048 2.10997 2.10266 2.08317 2.12684 2.06902 2.12052 1.86323 2.29393 2.10706 2.08707 2.08894 2.16950 2.11463 1.99875 2.09511 2.09424 2.09327 2.09884 2.09272 2.09161 1.93760 1.93253 1.94411 1.89260 1.87412 1.88053 2.15580 2.10910 2.01663 1.81143 2.23183 2.23906 2.02386 2.10661 2.15271 2.10041 2.21171 1.97105 2.11681 2.09917 2.06689 2.06576 2.09954 2.11779 2.14132 2.02974 2.11212 2.07542 2.10552 2.10220 1.91820 1.93949 1.89774 1.89756 1.90374 1.90680 3.14127 3.13928 -2.30160 0.84602 0.73396 -2.40160 -0.07835 3.03668 -3.11346 0.00158 -0.02137 -3.02261 3.05911 0.01795 -0.23638 3.00565 1.84689 -1.29844 -1.13058 2.00728 -3.11987 0.01684 -0.12382 3.07934 -2.95850 0.24466 0.78734 -1.31385 2.87002 -2.66123 1.52077 -0.57855 3.13732 -0.00043 0.01961 -3.12379 3.13830 0.00970 -0.00929 -3.13788 -3.11973 0.12114 0.02811 -3.01420 -0.01332 -3.13843 3.11534 -0.00978 0.95741 3.06065 -1.13022 -2.17095 -0.06771 2.02461 -0.02430 -3.12947 3.02131 -0.08386 0.86329 -2.33808 -2.17980 0.90202 -0.53940 2.62783 2.47378 -0.64218 -0.00675 3.09271 -3.03406 0.06540 0.01708 -3.13104 -3.14101 -0.00595 0.00212 -3.13294 3.10731 -0.02776 3.12983 -0.00650 0.03062 -3.10571 -0.04016 3.12827 3.09741 -0.01734 -3.09916 0.02804 0.01587 -3.14011 0.00168 3.13351 -3.12536 0.00647 -0.02032 3.13102 3.12316 -0.00869 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 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-0.00003 0.00017 0.00014 0.00014 0.00010 -0.00010 -0.00013 -0.00007 -0.00010 -0.00001 -0.00003 0.00002 0.00001 0.00007 0.00009 0.00008 0.00010 3.57581 3.30497 2.31733 2.33236 2.67340 2.57188 1.91266 2.55602 2.58147 2.70130 2.50052 2.54366 2.75177 1.90949 2.50334 2.52429 2.18477 2.66368 2.65874 2.62947 2.84581 2.63109 2.85020 2.80860 2.61393 2.64489 2.04726 2.64205 2.04585 2.69733 2.06757 2.06084 2.07140 2.65996 2.03603 2.63615 2.62787 2.62701 2.04601 2.63108 2.04878 2.04667 2.06026 2.06643 2.06020 2.19239 2.03887 2.04733 1.95794 2.08900 2.22618 1.82087 2.13079 2.05604 2.05639 2.06399 2.04868 2.12317 2.11132 2.07048 2.10997 2.10267 2.08317 2.12684 2.06902 2.12052 1.86326 2.29390 2.10705 2.08707 2.08895 2.16951 2.11460 1.99877 2.09510 2.09423 2.09328 2.09885 2.09272 2.09160 1.93761 1.93253 1.94411 1.89259 1.87412 1.88053 2.15583 2.10908 2.01661 1.81141 2.23181 2.23909 2.02386 2.10662 2.15269 2.10043 2.21169 1.97105 2.11680 2.09918 2.06689 2.06577 2.09955 2.11777 2.14132 2.02975 2.11211 2.07542 2.10552 2.10220 1.91818 1.93950 1.89778 1.89756 1.90373 1.90678 3.14132 3.13923 -2.30136 0.84628 0.73415 -2.40140 -0.07834 3.03672 -3.11339 0.00167 -0.02151 -3.02236 3.05914 0.01805 -0.23677 3.00532 1.84672 -1.29864 -1.13029 2.00753 -3.11976 0.01698 -0.12379 3.07945 -2.95875 0.24450 0.78639 -1.31479 2.86907 -2.66190 1.52011 -0.57922 3.13724 -0.00047 0.01956 -3.12384 3.13834 0.00974 -0.00926 -3.13786 -3.11979 0.12105 0.02807 -3.01428 -0.01330 -3.13841 3.11536 -0.00976 0.95741 3.06063 -1.13023 -2.17095 -0.06773 2.02460 -0.02427 -3.12942 3.02137 -0.08378 0.86344 -2.33802 -2.17968 0.90205 -0.53923 2.62798 2.47387 -0.64210 -0.00676 3.09264 -3.03400 0.06541 0.01704 -3.13109 -3.14105 -0.00600 0.00214 -3.13292 3.10731 -0.02775 3.12978 -0.00658 0.03062 -3.10574 -0.03999 3.12842 3.09754 -0.01724 -3.09926 0.02791 0.01581 -3.14021 0.00167 3.13348 -3.12534 0.00647 -0.02025 3.13111 3.12324 -0.00859 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.001654 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.066300e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 19 21 21 22 24 25 25 27 27 28 29 29 29 23 24 16 20 11 16 30 7 14 22 23 20 29 37 22 27 26 12 13 15 19 17 20 16 21 18 31 18 32 26 33 34 35 23 36 24 25 28 38 28 39 40 41 42 43 1.8922 1.7489 1.2263 1.2342 1.4147 1.361 1.0121 1.3526 1.3661 1.4295 1.3232 1.3461 1.4562 1.0105 1.3247 1.3358 1.1561 1.4096 1.4069 1.3914 1.5059 1.3923 1.5083 1.4862 1.3832 1.3996 1.0834 1.3981 1.0826 1.4274 1.0941 1.0905 1.0961 1.4076 1.0774 1.395 1.3906 1.3902 1.0827 1.3923 1.0842 1.083 1.0902 1.0935 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 7 7 14 6 20 20 29 22 5 5 12 11 11 15 11 11 17 6 6 16 12 12 18 3 3 5 13 13 18 15 15 17 12 12 12 33 33 34 4 4 8 14 14 23 6 6 9 1 1 7 2 2 22 24 24 28 9 9 28 25 25 27 8 8 8 41 41 42 5 5 5 6 6 6 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 29 29 29 16 30 30 14 22 22 23 29 37 37 27 12 13 13 15 19 19 17 20 20 16 21 21 18 31 31 5 14 14 18 32 32 17 26 26 33 34 35 34 35 35 8 13 13 23 36 36 9 24 24 7 21 21 22 25 25 28 38 38 28 39 39 27 40 40 41 42 43 42 43 43 125.6149 116.82 117.3021 112.1826 119.6895 127.554 104.3281 122.0809 117.8022 117.823 118.257 117.3807 121.6491 120.9693 118.6298 120.8923 120.4737 119.3568 121.8592 118.5459 121.4966 106.7554 131.4328 120.7254 119.5806 119.6874 124.3031 121.1593 114.5199 120.0407 119.9909 119.9355 120.2548 119.9039 119.8403 111.0166 110.7255 111.3891 108.4382 107.3792 107.7464 123.5182 120.8424 115.5442 103.7873 127.8743 128.2886 115.9588 120.6999 123.341 120.3448 126.7217 112.9328 121.2841 120.2737 118.4243 118.3593 120.2949 121.3405 122.6888 116.2956 121.0154 118.913 120.6374 120.4472 109.9049 111.1246 108.7327 108.7223 109.076 109.2514 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 10 26 18 43 -1 179.9818 -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 16 16 30 30 11 11 30 30 14 22 7 7 22 22 7 7 14 14 6 6 29 29 37 37 20 20 20 37 37 37 27 27 22 22 5 5 13 13 5 5 12 12 11 11 19 19 11 11 11 15 15 15 11 11 20 20 11 11 17 17 6 6 21 21 6 6 16 16 12 12 31 31 13 13 32 32 14 14 36 36 6 6 9 9 2 2 22 22 24 24 38 38 9 9 39 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 11 11 11 11 16 16 16 16 7 7 14 14 14 14 22 22 22 22 23 23 20 20 20 20 29 29 29 29 29 29 22 22 27 27 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 16 16 16 16 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 12 13 12 13 3 14 3 14 23 23 16 21 16 21 9 24 9 24 1 21 4 13 4 13 41 42 43 41 42 43 6 24 28 39 15 19 15 19 17 20 17 20 18 31 18 31 33 34 35 33 34 35 18 32 18 32 4 8 4 8 3 5 3 5 23 36 23 36 17 26 17 26 15 26 15 26 1 7 1 7 2 25 2 25 28 38 28 38 27 40 27 40 25 40 25 -131.8722 48.4736 42.0526 -137.6015 -4.4894 173.9892 -178.388 0.0906 -1.2243 -173.1828 175.274 1.0287 -13.5437 172.211 105.8187 -74.3953 -64.7773 115.0087 -178.7552 0.9648 -7.0942 176.4331 -169.5094 14.0179 45.1111 -75.2778 164.44 -152.4771 87.1339 -33.1483 179.7553 -0.0244 1.1233 -178.9799 179.8113 0.5558 -0.5321 -179.7876 -178.7473 6.9411 1.6109 -172.7008 -0.763 -179.8188 178.4958 -0.5601 54.8557 175.3622 -64.7567 -124.3861 -3.8796 116.0015 -1.3922 -179.3052 173.1084 -4.8047 49.463 -133.962 -124.8931 51.6818 -30.9053 150.5633 141.7371 -36.7943 -0.3868 177.199 -173.8387 3.7471 0.9785 -179.3956 -179.9667 -0.3408 0.1217 -179.5044 178.0359 -1.5902 179.3263 -0.3722 1.7542 -177.9442 -2.3012 179.2368 177.4685 -0.9935 -177.5685 1.6068 0.9096 -179.9152 0.0964 179.5369 -179.0698 0.3707 -1.1642 179.3942 178.9437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0536394822 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 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7.164227 8.156152 5.034493 7.634902 3.483239 2.397110 1.385125 2.789429 5.936525 0.000000 5.424902 4.545058 1.216014 3.057532 1.349741 2.478654 3.625686 3.893373 3.281651 7.621379 2.438366 3.522108 3.074036 1.477891 4.720604 0.000000 9.585464 8.405612 4.237404 3.468818 3.698510 6.783259 7.988588 2.911319 6.511454 3.484949 2.402325 2.798942 1.387142 5.830226 2.414137 4.401226 0.000000 9.953635 9.164356 5.070870 4.650809 4.165849 7.545584 8.666416 4.271303 7.605821 2.577556 2.764847 2.410709 2.405779 6.444068 1.391277 5.075351 1.390264 0.000000 7.003527 7.803089 4.595796 5.374694 2.810518 5.925243 6.614376 6.067853 7.088119 5.956591 2.521735 1.497864 3.811704 4.585034 2.503023 3.879130 4.296544 3.784789 0.000000 8.232410 6.751026 2.788792 1.222854 2.925247 4.960860 6.221501 1.337150 4.170079 5.940842 2.532339 3.820479 1.501905 4.338914 4.287153 3.061577 2.489688 3.770788 5.052544 0.000000 2.915983 4.597707 3.615759 5.077171 2.992771 2.187163 2.256070 6.411090 4.211701 9.641850 4.357707 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10.083575 5.201101 8.910038 1.151481 4.190819 3.710260 3.707671 7.863724 2.437208 6.480350 2.436458 1.426087 4.939341 4.922262 8.496753 9.154510 9.838082 9.863913 10.329173 0.000000 7.123229 4.427986 3.907064 4.048436 5.363909 3.542625 4.431848 4.481991 1.324848 10.395790 6.110399 7.475301 5.793504 4.328536 8.392963 4.334851 6.954503 8.169316 8.139857 4.537955 5.518806 2.267608 5.490817 2.712807 2.385200 9.377774 0.000000 7.659197 3.972298 4.441476 5.184182 6.259955 4.114082 4.904362 5.143699 2.378054 11.083124 6.969550 8.290096 6.636976 5.057317 9.175083 5.087325 7.728314 8.929503 8.933557 5.447678 6.246112 2.698445 6.086829 2.379152 1.384009 10.094916 1.386518 0.000000 9.543042 6.862511 3.925613 2.808315 5.076438 5.808132 7.081902 1.442803 4.181362 7.361484 4.873696 6.140519 3.768616 5.722560 6.466231 4.679921 4.307061 5.683842 7.371107 2.441888 7.036369 4.992335 7.708620 5.478931 5.196581 6.538380 3.784591 4.357762 0.000000 5.380804 6.274332 3.148207 3.537910 1.010889 3.771384 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3.262090 4.691818 3.380957 0.000000 9.581268 7.014928 3.400536 3.137924 4.346817 6.044764 7.370995 1.007966 5.159044 5.600381 3.698134 4.704747 2.509108 5.581590 4.794620 4.214001 2.699221 3.950773 6.034154 2.023840 6.804781 5.577445 7.745127 6.023928 6.059713 4.760502 5.167648 5.641325 2.106743 5.308040 5.797928 2.425132 6.102986 6.745616 6.576827 7.140015 0.000000 7.722490 2.864508 5.068864 6.779623 7.128993 4.572380 5.119770 6.461101 3.850682 12.001049 7.885466 9.051265 7.741157 5.620752 9.968114 5.808621 8.803096 9.857902 9.509341 6.819526 6.665323 3.369854 6.326798 2.148007 1.081751 11.018708 3.375746 2.150454 5.903560 7.755704 10.903160 8.969698 8.860252 10.458934 9.778924 7.666642 6.690989 0.000000 7.843906 5.509563 4.506678 3.863479 5.727024 4.372948 5.255987 4.379498 2.052757 10.349447 6.347841 7.744284 5.866453 5.008698 8.573087 4.884588 6.945118 8.227913 8.524371 4.473940 6.180372 3.231619 6.233156 3.795148 3.375636 9.372439 1.082841 2.152366 3.478563 6.256587 9.637683 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4.544791 4.956654 4.658723 7.279577 2.077931 2.655549 3.264675 2.483671 4.004777 2.034807 4.436385 4.729332 2.613959 3.780300 2.703992 4.624262 4.028313 5.755114 6.761344 6.134780 5.789949 6.773696 5.913892 0.000000 9.781791 9.789662 5.993723 6.063882 4.554588 8.083595 9.025178 6.134561 8.656021 3.475702 3.393849 2.144315 3.883634 6.803017 1.083366 5.672479 3.404451 2.152799 2.713416 5.385556 7.070633 8.660912 8.476447 9.453267 10.220409 2.664294 9.431482 10.208466 7.581605 4.733146 0.000000 10.538518 8.687010 4.805985 3.674665 4.607161 7.401826 8.690983 2.739722 6.832699 3.477473 3.400549 3.897448 2.148848 6.606011 3.405482 5.154518 1.082615 2.153467 5.403340 2.683946 7.598602 7.231234 8.770162 7.821700 8.025221 2.665686 7.023816 7.638240 4.018821 5.364572 4.295635 0.000000 6.441097 7.265253 4.295870 5.637157 2.752408 5.457787 6.094638 6.196089 6.818823 6.687860 2.821176 2.155636 4.160705 4.116574 3.262743 3.563569 4.815255 4.456567 1.094108 5.277076 3.955286 6.441837 5.320081 7.253217 8.353871 5.652600 7.915236 8.652912 7.414157 2.594334 3.514661 5.881126 0.000000 7.942479 8.976190 5.681639 6.371823 3.908132 7.069936 7.735610 6.918277 8.183655 5.808537 3.435724 2.149315 4.599053 5.708319 2.604794 5.005172 4.815202 4.001375 1.090549 5.959223 5.551295 7.982106 6.926613 8.854375 9.872351 4.914895 9.213343 10.036484 8.266744 3.690864 2.343409 5.875953 1.772324 0.000000 6.701159 8.240536 5.027656 5.391343 2.880255 5.903330 6.494487 6.462635 6.958497 6.641525 2.892340 2.161807 4.213681 4.554206 3.220599 4.078300 4.837986 4.440487 1.096136 5.302743 4.314945 6.872305 5.668145 7.923673 8.967317 5.616253 8.063531 9.028236 7.667890 2.301506 3.434579 5.898568 1.764945 1.766220 0.000000 3.276224 5.605266 4.131194 5.654952 3.057485 3.256222 3.312413 6.836317 5.165265 9.415295 4.295515 4.607305 5.508581 2.214522 5.987963 3.040326 6.701871 6.904815 3.879584 5.861726 1.077420 4.618531 2.240857 5.588252 6.883384 8.286363 6.479471 7.268183 7.577308 2.480810 6.506105 7.637668 3.238819 4.754750 3.541432 0.000000 9.529617 6.566050 3.254525 3.148164 4.294829 5.927166 7.276394 1.010456 5.224222 5.701587 3.683756 4.719904 2.525914 5.488581 4.842484 4.116812 2.772887 4.024799 6.043323 2.025266 6.729785 5.448161 7.658080 5.715611 5.760387 4.854136 5.234142 5.520987 2.124865 5.272881 5.851099 2.532328 6.090049 6.770793 6.567209 7.077540 0.000000 7.873775 2.876823 5.020567 6.407325 7.061875 4.599453 5.211071 6.020885 3.870151 11.869539 7.805901 9.073786 7.544983 5.638327 9.964632 5.770457 8.605088 9.757426 9.650302 6.477381 6.720313 3.381844 6.420443 2.150595 1.082703 10.899622 3.390047 2.161125 5.214925 7.690841 10.952985 8.683713 9.103882 10.646041 9.844025 7.714323 6.293232 0.000000 7.854058 5.554116 4.711732 3.669292 5.666544 4.395581 5.263431 4.531870 2.059842 10.358802 6.307250 7.700739 5.853282 5.038231 8.541260 4.943657 6.946634 8.219900 8.471238 4.459759 6.190326 3.247099 6.233025 3.807347 3.389022 9.373835 1.084165 2.160902 3.664909 6.107963 9.600534 6.952058 8.374802 9.530183 8.326730 7.063937 5.403633 4.304483 0.000000 8.790576 4.881051 5.413352 5.436529 7.102165 5.225566 6.017833 5.319185 3.365148 11.468155 7.699679 9.092252 7.157046 6.142333 9.876123 6.060501 8.149032 9.461900 9.890673 5.779729 7.357552 3.797407 7.212076 3.379358 2.154073 10.539416 2.154010 1.083048 4.133106 7.717169 10.940885 8.037336 9.601201 10.926788 9.951239 8.331659 5.900131 2.505232 2.499782 0.000000 9.710886 6.868701 4.402823 2.622753 5.339644 5.928337 7.181478 2.095267 4.157257 7.772949 5.211734 6.515976 4.126501 5.948670 6.872574 5.008045 4.703239 6.097915 7.737089 2.676685 7.266330 5.005592 7.864063 5.410470 5.004899 6.954820 3.593919 4.085460 1.090242 6.100075 7.943478 4.311700 7.861810 8.634429 7.883295 7.864752 2.959667 5.680475 3.231954 4.152589 0.000000 8.807975 5.256798 3.339755 3.081615 4.955916 4.883790 6.153718 2.112817 3.398287 8.247655 5.068550 6.413769 4.220662 5.073234 6.950704 4.226512 5.021932 6.359088 7.490512 2.886207 6.454396 3.852716 6.943090 3.941391 3.540658 7.350578 2.894256 2.979001 1.093504 5.808436 8.019967 4.844952 7.368899 8.428502 7.746541 7.156849 2.671915 4.135512 3.100099 3.245249 1.774744 0.000000 10.467531 6.830040 4.579214 3.832683 5.965721 6.574710 7.877746 2.080559 5.122259 7.556384 5.664224 6.865750 4.486779 6.586937 7.056732 5.507161 4.801189 6.152058 8.153279 3.315432 7.950805 5.620369 8.583443 5.652615 5.138075 6.843683 4.533292 4.536357 1.090205 6.876975 8.089514 4.259783 8.176067 8.967602 8.521620 8.532279 2.347032 5.535941 4.483392 4.493630 1.775975 1.780570 0.000000 C19H14BrClN6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6168,-2.7916,-.3573;3.042,1.9103,2.2711;-.5602,.6283,.8883;-1.9772,1.2924,-1.826;-1.1646,-1.2086,-.3355;2.1316,.2515,-.1148;3.3662,-.2845,-.2492;-2.9309,2.4126,-.0923;1.3915,2.0826,-1.3619;-7.867,-1.1729,.6842;-2.5653,-1.1648,-.1418;-3.2117,-2.3724,.1912;-3.2928,.0313,-.2814;1.1592,-.705,-.0414;-4.5886,-2.3583,.3914;-.2616,-.3501,.2121;-4.6665,.0252,-.0541;-5.3152,-1.1672,.2807;-2.4306,-3.6507,.3449;-2.6525,1.2975,-.7929;1.7986,-1.9297,-.1095;1.9561,1.6648,-.2387;3.1593,-1.5914,-.2321;2.3614,2.525,.7819;2.1828,3.8927,.6048;-6.7252,-1.1705,.5024;1.2009,3.3948,-1.5237;1.5912,4.3343,-.5732;-2.3286,3.6987,-.4143;-.7998,-1.9971,-.8547;-5.1007,-3.277,.6508;-5.2382,.9373,-.1696;-1.6204,-3.5307,1.0703;-3.0784,-4.4606,.6821;-1.9773,-3.9587,-.6044;1.3582,-2.9106,-.0404;-3.3498,2.3033,.8207;2.4877,4.5878,1.3768;.7211,3.7002,-2.4467;1.4276,5.3908,-.7463;-2.362,3.8651,-1.4912;-1.2867,3.7395,-.085;-2.8945,4.4852,.0854; 0.1817793 0.0822423 0.0617426 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= 763 763 763 763 763 MxSgAt= 43 MxSgA2= 43. 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= 756 RedAO= T EigKep= 1.41D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.66D-07 NBFU= 751 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= 762 762 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 1.36492512e-01 6.37615278e-01 8.26846218e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 35 17 8 8 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014444880 0.004063051 -0.002246216 0.010216996 -0.011890189 -0.003376837 -0.008793705 -0.012280245 0.008136855 0.006228067 0.014730206 0.006392778 0.001916033 0.004369305 -0.004056826 -0.009593068 -0.003598428 0.003294074 0.013586215 0.002676430 0.013712660 -0.004543954 -0.004438235 0.001217029 -0.002284658 0.010357391 -0.005701219 -0.008995899 -0.002406799 -0.005331985 -0.001774247 -0.000757963 -0.002147232 0.001594148 0.000369761 -0.002680851 -0.001280858 0.000848798 0.001154686 -0.006847199 -0.001034730 -0.005744967 0.001467238 -0.000940745 -0.005392444 0.009691262 0.006877182 -0.000466700 -0.004652753 -0.000298271 0.003276921 -0.005284303 -0.001184832 -0.003203077 0.002940669 -0.000769717 -0.003332295 -0.002759172 -0.008090672 -0.007680937 0.002311492 0.002164847 -0.008766819 0.001038397 -0.003256684 0.001199537 -0.001255285 0.000974400 -0.007916091 -0.004875611 0.003680858 0.003393481 -0.000461885 -0.003809027 0.004028762 0.007309749 0.001854378 0.004296301 -0.006503532 0.002107421 0.005343588 -0.002584721 -0.000712052 0.003892019 -0.001697344 0.000058353 0.008014753 0.001108702 0.000744901 0.000553345 -0.000231427 -0.000142156 -0.000723805 -0.000156839 0.000209782 0.000656263 0.000893712 -0.000888177 0.001647243 -0.000581755 -0.000493906 -0.001642843 0.000515185 0.002051505 0.000567088 0.000015050 -0.000168711 0.000161811 0.000054859 -0.001554855 -0.001139050 0.000695807 -0.000901958 0.000037884 -0.000866256 0.000904585 -0.000072235 -0.000882611 -0.000179864 0.001150931 0.000711176 0.001880154 -0.001034903 0.001894306 0.000111098 0.000147397 -0.001726863 -0.001236191 0.000381926 0.014730206 0.004773018 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4246.18201095437 -4246.18201350460 -0.000002550227 -4246.18201345390 0.000000050699 -4246.18201357208 -0.000000118182 -4246.18201357593 -0.000000003845 -4246.18201357668 -0.000000000748 -4246.18201357659 0.000000000088 -4246.18201357666 -0.000000000067 -4246.18201357691 -0.000000000258 -4246.18201357678 0.000000000130 -4246.18201358 10 4.237033790375e+03 -1.670631100261e+04 4.904593083217e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414324350 LenY= 1413704194 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) PT293520.700S 2024-08-22T20:23:44.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.038440 0.306709 -0.231338 -0.350303 0.090253 0.555297 0.122426 -0.096361 -0.031971 -0.291150 0.046248 0.226766 0.093958 0.017475 -0.652596 -0.169298 0.101019 1.529744 -0.568126 -0.204288 -0.258120 -1.966317 -0.482066 1.411607 -0.459916 -1.079823 -0.207038 0.041475 -0.282447 0.327351 0.171269 0.185566 0.188029 0.172344 0.189764 0.196628 0.306577 0.194112 0.182915 0.177128 0.179267 0.188937 0.166734 -0.00000 -482.84574 -101.57076 -62.49849 -56.31896 -56.31491 -56.31481 -19.12027 -19.10066 -14.42185 -14.37117 -14.36378 -14.34490 -14.33872 -14.32723 -10.31213 -10.28736 -10.27706 -10.26361 -10.26207 -10.24868 -10.24512 -10.22898 -10.22762 -10.22427 -10.21235 -10.21168 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0.37934 0.38661 0.38756 0.39368 0.39782 0.40479 0.41090 0.41428 0.42279 0.42351 0.42776 0.43719 0.43902 0.44383 0.44622 0.45244 0.45877 0.45962 0.46992 0.47401 0.47966 0.48604 0.48710 0.49115 0.49771 0.50419 0.51606 0.52009 0.52325 0.52755 0.53450 0.54595 0.54624 0.55266 0.55715 0.56182 0.56314 0.57197 0.57760 0.58304 0.58639 0.58987 0.59655 0.60148 0.60362 0.61492 0.61949 0.62107 0.62201 0.62917 0.63496 0.63881 0.64511 0.64755 0.64947 0.65105 0.65309 0.65826 0.66571 0.67427 0.67652 0.67942 0.68173 0.68412 0.68657 0.69087 0.69246 0.69658 0.69909 0.70309 0.70608 0.71398 0.71866 0.71965 0.72518 0.72785 0.73202 0.74200 0.74246 0.74357 0.75143 0.75863 0.76484 0.76679 0.77094 0.77600 0.78242 0.78998 0.79428 0.79816 0.80212 0.81313 0.81760 0.82468 0.82726 0.83687 0.84439 0.84909 0.85030 0.85636 0.86339 0.87303 0.88167 0.88521 0.88858 0.89165 0.89358 0.90072 0.90643 0.91071 0.91431 0.92012 0.92742 0.93087 0.93715 0.93903 0.94400 0.95124 0.95308 0.95435 0.96342 0.97230 0.97361 0.97938 0.98849 0.99112 0.99468 1.00089 1.00694 1.01557 1.01668 1.02589 1.03039 1.03386 1.04155 1.04814 1.06010 1.06549 1.06883 1.07573 1.08157 1.09175 1.09663 1.09909 1.10783 1.11973 1.12403 1.12829 1.13944 1.14988 1.15456 1.17070 1.17452 1.18045 1.18452 1.20303 1.21073 1.22006 1.23311 1.24201 1.24874 1.26274 1.27366 1.27832 1.29205 1.30064 1.31034 1.31658 1.31805 1.32077 1.32984 1.34444 1.34527 1.34999 1.36458 1.37545 1.38070 1.39341 1.39936 1.42663 1.43097 1.44684 1.45449 1.46880 1.47324 1.48497 1.49110 1.49747 1.50825 1.51725 1.52385 1.52578 1.53376 1.54117 1.54549 1.55987 1.56437 1.56879 1.57874 1.58418 1.58478 1.59407 1.59975 1.61043 1.61187 1.62208 1.63094 1.63353 1.63923 1.65621 1.66446 1.67100 1.67625 1.68670 1.69415 1.70139 1.70903 1.71548 1.72465 1.73454 1.74086 1.74730 1.75894 1.76403 1.76759 1.77390 1.78116 1.78423 1.79583 1.79961 1.81025 1.82166 1.83076 1.83492 1.84863 1.85731 1.87313 1.88109 1.88574 1.89685 1.91232 1.91556 1.91798 1.92934 1.93271 1.94770 1.95228 1.95637 1.96171 1.97691 1.98083 1.98909 1.99348 1.99513 2.00538 2.01807 2.02120 2.03157 2.05095 2.05795 2.06243 2.07222 2.07708 2.08248 2.09298 2.09467 2.10290 2.10942 2.12189 2.12965 2.14963 2.15390 2.16197 2.17150 2.18632 2.20817 2.21681 2.22505 2.23817 2.24866 2.26792 2.28488 2.29150 2.29660 2.31868 2.33614 2.34789 2.35521 2.36243 2.37083 2.39008 2.39833 2.41251 2.41690 2.43407 2.44239 2.45314 2.46340 2.47469 2.48048 2.49279 2.50015 2.50664 2.52897 2.53534 2.54898 2.55902 2.56609 2.56731 2.57364 2.58768 2.60398 2.61253 2.62402 2.62984 2.63272 2.64238 2.65130 2.67050 2.68306 2.68934 2.70299 2.71685 2.72797 2.73205 2.74865 2.75059 2.76170 2.76706 2.76989 2.77843 2.77925 2.78978 2.80274 2.82321 2.82461 2.83299 2.83923 2.84572 2.85652 2.86031 2.86962 2.87659 2.87778 2.88912 2.90174 2.90560 2.90823 2.92441 2.93290 2.95889 2.96590 2.96912 2.97267 2.98212 2.99358 3.00293 3.00462 3.00932 3.02781 3.03576 3.03858 3.04408 3.04784 3.06021 3.06791 3.08391 3.10544 3.11538 3.13068 3.15526 3.19874 3.20408 3.21172 3.22538 3.23469 3.24076 3.26486 3.31102 3.33017 3.33521 3.35622 3.36710 3.37796 3.39481 3.40284 3.43279 3.44832 3.45453 3.49547 3.50731 3.52418 3.58210 3.60828 3.62188 3.64924 3.65639 3.67842 3.69714 3.74060 3.76665 3.79410 3.79927 3.82856 3.83851 3.84375 3.88562 3.94247 3.97397 3.97564 3.98470 4.00217 4.00694 4.01295 4.02526 4.02896 4.03752 4.04616 4.05577 4.10169 4.12325 4.13984 4.15287 4.22409 4.23146 4.28463 4.30131 4.34944 4.37249 4.38826 4.49855 4.57344 4.60169 4.61298 4.83284 4.84708 4.86279 4.96566 5.03367 5.10171 5.15938 5.22570 5.26053 5.26526 5.35617 5.41583 5.81967 5.84531 6.75923 7.55216 7.61147 7.75075 9.82800 23.56748 23.61968 23.71525 23.86987 23.89034 23.90696 23.91295 23.92496 23.93158 23.95394 23.96784 23.98522 24.01675 24.02976 24.07795 24.12172 24.12961 24.13902 24.45948 25.91248 26.25913 26.74562 35.53392 35.55528 35.61332 35.65384 35.68245 35.88793 48.01108 50.03675 50.04312 215.83091 289.74894 289.80688 289.969691020 .82283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.042762 0.308316 -0.215420 -0.335612 0.058470 0.597872 0.086552 -0.084451 -0.016847 -0.288732 0.106975 0.215871 0.075309 0.047114 -0.690312 -0.151974 0.098311 1.484025 -0.561738 -0.258255 -0.264459 -1.913954 -0.444545 1.307816 -0.461791 -1.067313 -0.176268 0.026928 -0.294691 0.332436 0.173112 0.186783 0.188187 0.173927 0.191033 0.199037 0.305253 0.197863 0.182489 0.180922 0.177847 0.198165 0.168507 -0.00000 1.34970631e-01 5.33945268e-01 6.79790120e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3431 1.3572 1.7279 2.2237 -259.1134 -127.2897 -198.2542 0.5188 1.2861 2.8901 -64.2276 67.5960 -3.3684 0.5188 1.2861 2.8901 697.3024 55.9992 8.4835 28.0633 78.5700 -37.7176 70.1506 -22.1010 -5.2586 -11.9764 -19408.5278 -4755.7634 -1101.0291 -1302.0152 524.3868 -183.6834 -5.7056 -18.4747 42.5988 -2924.3185 -2502.8248 -1115.2169 108.4735 -27.5448 -140.1021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4246.1820136 2.077E-9 7.61E-6 -25.9602577,-0.4186025,26.3788602,2.2786635,-39.9241807,-11.2981713 C01 [X(C19H14Br1Cl1N6O2)] -0.0443886 -0.7540244 0.4414817 0.000002826 0.000004822 0.000002450 0.000000380 0.000000708 -0.000001516 0.000001341 -0.000011455 0.000002223 -0.000006083 0.000012145 0.000001171 0.000012909 -0.000010483 0.000007175 0.000001357 -0.000010642 0.000004845 0.000012376 0.000010552 0.000003588 0.000004004 -0.000003631 0.000009257 -0.000000326 -0.000001808 0.000007300 -0.000006565 0.000000185 -0.000011049 -0.000001745 0.000006418 -0.000002876 0.000009373 0.000008584 0.000001980 -0.000006475 -0.000003729 -0.000009696 0.000016056 0.000001393 -0.000000181 -0.000001741 0.000005212 -0.000005717 -0.000014037 0.000013804 -0.000012852 0.000001925 0.000000696 0.000003780 0.000002460 0.000000204 -0.000004751 -0.000001180 0.000011562 0.000003646 -0.000009067 -0.000007501 0.000006997 -0.000014029 0.000013340 -0.000014839 -0.000016267 0.000007087 0.000004048 -0.000001178 -0.000005736 0.000028550 0.000006109 -0.000022741 0.000000945 -0.000004204 0.000001621 -0.000003882 0.000011246 0.000013155 0.000003283 0.000002095 -0.000001152 -0.000010648 -0.000003717 -0.000013827 0.000010062 -0.000003680 -0.000007457 -0.000013084 0.000000473 0.000004603 -0.000002450 0.000005299 0.000006996 -0.000001141 0.000001056 0.000001960 0.000000424 0.000005125 0.000005060 0.000002915 0.000002720 0.000009747 -0.000002212 0.000003806 0.000007600 0.000002126 0.000000816 0.000002207 0.000002390 0.000002038 -0.000000561 -0.000009893 -0.000003602 -0.000010171 -0.000002368 -0.000002262 -0.000006130 0.000004615 -0.000004787 -0.000012865 -0.000000564 0.000002393 -0.000003344 -0.000001227 -0.000000474 -0.000010490 -0.000001238 -0.000006764 -0.000005939 -0.000001584 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1844,.9638,-.16;1.946,-2.5162,2.8232;-.783,-1.1203,.152;-2.6806,1.3614,.3902;-.6099,.3699,-1.5762;1.6193,.0704,1.25;2.9325,.3591,1.3972;-3.8162,-.5868,.6814;-.0437,.9421,2.6395;-6.3588,-.9851,-4.9044;-1.8308,.0996,-2.2377;-1.7893,-.0524,-3.6385;-3.0441,-.0075,-1.5335;1.2251,.1136,-.0573;-2.9746,-.3229,-4.3152;-.1511,-.2705,-.4664;-4.2137,-.301,-2.2296;-4.181,-.4575,-3.6185;-.4889,.0579,-4.3899;-3.1413,.3095,-.0622;2.3481,.4254,-.8023;.7894,-.0612,2.4064;3.3645,.5577,.1623;.8726,-1.193,3.2177;.0545,-1.2646,4.3399;-5.3845,-.7478,-4.3291;-.8444,.8644,3.7059;-.8203,-.2129,4.5875;-3.9317,-.4616,2.1276;.0112,1.0359,-2.018;-2.9599,-.4455,-5.3915;-5.1548,-.3747,-1.6996;.2567,-.6345,-3.9878;-.6338,-.1671,-5.4471;-.0699,1.0683,-4.3178;2.4301,.5044,-1.8737;-4.0146,-1.4876,.2686;.0953,-2.1284,4.9913;-1.5251,1.6947,3.8568;-1.4793,-.2338,5.4467;-4.1766,.5672,2.3927;-2.9971,-.7388,2.623;-4.7303,-1.1184,2.4732; Gaussian 16 GINC-DEPAZ15 ALCAMI Optimization Cyantraniliprole CONF82 octanol EM64L-G16RevC.01 123 C1[X(C19H14BrClN6O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1844,.9638,-.16;1.946,-2.5162,2.8232;-.783,-1.1203,.152;-2.6806,1.3614,.3902;-.6099,.3699,-1.5762;1.6193,.0704,1.25;2.9325,.3591,1.3972;-3.8162,-.5868,.6814;-.0437,.9421,2.6395;-6.3588,-.9851,-4.9044;-1.8308,.0996,-2.2377;-1.7893,-.0524,-3.6385;-3.0441,-.0075,-1.5335;1.2251,.1136,-.0573;-2.9746,-.3229,-4.3152;-.1511,-.2705,-.4664;-4.2137,-.301,-2.2296;-4.181,-.4575,-3.6185;-.4889,.0579,-4.3899;-3.1413,.3095,-.0622;2.3481,.4254,-.8023;.7894,-.0612,2.4064;3.3645,.5577,.1623;.8726,-1.193,3.2177;.0545,-1.2646,4.3399;-5.3845,-.7478,-4.3291;-.8444,.8644,3.7059;-.8203,-.2129,4.5875;-3.9317,-.4616,2.1276;.0112,1.0359,-2.018;-2.9599,-.4455,-5.3915;-5.1548,-.3747,-1.6996;.2567,-.6345,-3.9878;-.6338,-.1671,-5.4471;-.0699,1.0683,-4.3178;2.4301,.5044,-1.8737;-4.0146,-1.4876,.2686;.0953,-2.1284,4.9913;-1.5251,1.6947,3.8568;-1.4793,-.2338,5.4467;-4.1766,.5672,2.3927;-2.9971,-.7388,2.623;-4.7303,-1.1184,2.4732; Optimization Cyantraniliprole CONF82 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 R45 1 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 10 11 11 12 12 13 13 14 14 15 15 17 17 18 19 19 19 21 21 22 24 25 25 27 27 28 29 29 29 23 24 16 20 11 16 30 7 14 22 23 20 29 37 22 27 26 12 13 15 19 17 20 16 21 18 31 18 32 26 33 34 35 23 36 24 25 28 38 28 39 40 41 42 43 1.8922 1.7489 1.2263 1.2342 1.4147 1.361 1.0121 1.3526 1.3661 1.4295 1.3232 1.3461 1.4562 1.0105 1.3247 1.3358 1.1561 1.4096 1.4069 1.3914 1.5059 1.3923 1.5083 1.4862 1.3832 1.3996 1.0834 1.3981 1.0826 1.4274 1.0941 1.0905 1.0961 1.4076 1.0774 1.395 1.3906 1.3902 1.0827 1.3923 1.0842 1.083 1.0902 1.0935 1.0902 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 7 7 14 6 20 20 29 22 5 5 12 11 11 15 11 11 17 6 6 16 12 12 18 3 3 5 13 13 18 15 15 17 12 12 12 33 33 34 4 4 8 14 14 23 6 6 9 1 1 7 2 2 22 24 24 28 9 9 28 25 25 27 8 8 8 41 41 42 5 5 5 6 6 6 7 8 8 8 9 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 27 27 27 28 28 28 29 29 29 29 29 29 16 30 30 14 22 22 23 29 37 37 27 12 13 13 15 19 19 17 20 20 16 21 21 18 31 31 5 14 14 18 32 32 17 26 26 33 34 35 34 35 35 8 13 13 23 36 36 9 24 24 7 21 21 22 25 25 28 38 38 28 39 39 27 40 40 41 42 43 42 43 43 125.6149 116.82 117.3021 112.1826 119.6895 127.554 104.3281 122.0809 117.8022 117.823 118.257 117.3807 121.6491 120.9693 118.6298 120.8923 120.4737 119.3568 121.8592 118.5459 121.4966 106.7554 131.4328 120.7254 119.5806 119.6874 124.3031 121.1593 114.5199 120.0407 119.9909 119.9355 120.2548 119.9039 119.8403 111.0166 110.7255 111.3891 108.4382 107.3792 107.7464 123.5182 120.8424 115.5442 103.7873 127.8743 128.2886 115.9588 120.6999 123.341 120.3448 126.7217 112.9328 121.2841 120.2737 118.4243 118.3593 120.2949 121.3405 122.6888 116.2956 121.0154 118.913 120.6374 120.4472 109.9049 111.1246 108.7327 108.7223 109.076 109.2514 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 10 10 26 26 18 18 43 43 -1 -2 179.9818 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8673 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 16 16 30 30 11 11 30 30 14 22 7 7 22 22 7 7 14 14 6 6 29 29 37 37 20 20 20 37 37 37 27 27 22 22 5 5 13 13 5 5 12 12 11 11 19 19 11 11 11 15 15 15 11 11 20 20 11 11 17 17 6 6 21 21 6 6 16 16 12 12 31 31 13 13 32 32 14 14 36 36 6 6 9 9 2 2 22 22 24 24 38 38 9 9 39 39 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 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 15 15 15 15 17 17 17 17 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 27 27 27 27 11 11 11 11 16 16 16 16 7 7 14 14 14 14 22 22 22 22 23 23 20 20 20 20 29 29 29 29 29 29 22 22 27 27 12 12 12 12 13 13 13 13 15 15 15 15 19 19 19 19 19 19 17 17 17 17 20 20 20 20 16 16 16 16 21 21 21 21 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 28 28 28 28 28 28 28 28 12 13 12 13 3 14 3 14 23 23 16 21 16 21 9 24 9 24 1 21 4 13 4 13 41 42 43 41 42 43 6 24 28 39 15 19 15 19 17 20 17 20 18 31 18 31 33 34 35 33 34 35 18 32 18 32 4 8 4 8 3 5 3 5 23 36 23 36 17 26 17 26 15 26 15 26 1 7 1 7 2 25 2 25 28 38 28 38 27 40 27 40 25 40 25 40 -131.8722 48.4736 42.0526 -137.6015 -4.4894 173.9892 -178.388 0.0906 -1.2243 -173.1828 175.274 1.0287 -13.5437 172.211 105.8187 -74.3953 -64.7773 115.0087 -178.7552 0.9648 -7.0942 176.4331 -169.5094 14.0179 45.1111 -75.2778 164.44 -152.4771 87.1339 -33.1483 179.7553 -0.0244 1.1233 -178.9799 179.8113 0.5558 -0.5321 -179.7876 -178.7473 6.9411 1.6109 -172.7008 -0.763 -179.8188 178.4958 -0.5601 54.8557 175.3622 -64.7567 -124.3861 -3.8796 116.0015 -1.3922 -179.3052 173.1084 -4.8047 49.463 -133.962 -124.8931 51.6818 -30.9053 150.5633 141.7371 -36.7943 -0.3868 177.199 -173.8387 3.7471 0.9785 -179.3956 -179.9667 -0.3408 0.1217 -179.5044 178.0359 -1.5902 179.3263 -0.3722 1.7542 -177.9442 -2.3012 179.2368 177.4685 -0.9935 -177.5685 1.6068 0.9096 -179.9152 0.0964 179.5369 -179.0698 0.3707 -1.1642 179.3942 178.9437 -0.4979 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00308 0.00369 0.00486 0.00624 0.00662 0.00910 0.01102 0.01156 0.01354 0.01472 0.01611 0.01684 0.01710 0.01826 0.01844 0.01916 0.02054 0.02329 0.02468 0.02542 0.02558 0.02738 0.02759 0.02796 0.02961 0.03002 0.03236 0.03726 0.03855 0.04759 0.05203 0.05327 0.05608 0.05913 0.05933 0.06039 0.06238 0.06866 0.08640 0.09536 0.09992 0.10867 0.11951 0.11986 0.12153 0.12286 0.12600 0.12880 0.13012 0.13276 0.14695 0.14808 0.15598 0.16038 0.16186 0.16238 0.17243 0.17755 0.17771 0.18550 0.18845 0.19011 0.19408 0.19549 0.19827 0.19945 0.20195 0.20629 0.21651 0.22304 0.22512 0.22591 0.22984 0.23521 0.24544 0.25400 0.25941 0.27108 0.30642 0.31133 0.32447 0.32741 0.32827 0.33337 0.33677 0.34132 0.34281 0.34394 0.34652 0.35092 0.35506 0.35690 0.36051 0.36104 0.36242 0.36412 0.36745 0.36894 0.37002 0.37882 0.40017 0.42067 0.43479 0.44111 0.44679 0.45163 0.46076 0.46358 0.46620 0.46762 0.47586 0.48079 0.48200 0.48918 0.50547 0.50775 0.54878 0.56487 0.75235 0.77615 1.21586 1.33922 Angle between quadratic step and forces= 80.67 degrees. 1 2 3 0.00124363 0.00000195 0.00000000 0.00000188 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.57579 3.30497 2.31732 2.33235 2.67336 2.57193 1.91266 2.55600 2.58148 2.70131 2.50054 2.54369 2.75180 1.90948 2.50333 2.52431 2.18477 2.66369 2.65873 2.62945 2.84582 2.63111 2.85018 2.80854 2.61394 2.64489 2.04726 2.64204 2.04585 2.69732 2.06756 2.06084 2.07140 2.65991 2.03603 2.63613 2.62787 2.62700 2.04601 2.63107 2.04878 2.04666 2.06026 2.06642 2.06019 2.19239 2.03889 2.04731 1.95796 2.08898 2.22624 1.82087 2.13071 2.05604 2.05640 2.06397 2.04868 2.12318 2.11131 2.07048 2.10997 2.10266 2.08317 2.12684 2.06902 2.12052 1.86323 2.29393 2.10706 2.08707 2.08894 2.16950 2.11463 1.99875 2.09511 2.09424 2.09327 2.09884 2.09272 2.09161 1.93760 1.93253 1.94411 1.89260 1.87412 1.88053 2.15580 2.10910 2.01663 1.81143 2.23183 2.23906 2.02386 2.10661 2.15271 2.10041 2.21171 1.97105 2.11681 2.09917 2.06689 2.06576 2.09954 2.11779 2.14132 2.02974 2.11212 2.07542 2.10552 2.10220 1.91820 1.93949 1.89774 1.89756 1.90374 1.90680 3.14127 3.13928 -2.30160 0.84602 0.73396 -2.40160 -0.07835 3.03668 -3.11346 0.00158 -0.02137 -3.02261 3.05911 0.01795 -0.23638 3.00565 1.84689 -1.29844 -1.13058 2.00728 -3.11987 0.01684 -0.12382 3.07934 -2.95850 0.24466 0.78734 -1.31385 2.87002 -2.66123 1.52077 -0.57855 3.13732 -0.00043 0.01961 -3.12379 3.13830 0.00970 -0.00929 -3.13788 -3.11973 0.12114 0.02811 -3.01420 -0.01332 -3.13843 3.11534 -0.00978 0.95741 3.06065 -1.13022 -2.17095 -0.06771 2.02461 -0.02430 -3.12947 3.02131 -0.08386 0.86329 -2.33808 -2.17980 0.90202 -0.53940 2.62783 2.47378 -0.64218 -0.00675 3.09271 -3.03406 0.06540 0.01708 -3.13104 -3.14101 -0.00595 0.00212 -3.13294 3.10731 -0.02776 3.12983 -0.00650 0.03062 -3.10571 -0.04016 3.12827 3.09741 -0.01734 -3.09916 0.02804 0.01587 -3.14011 0.00168 3.13351 -3.12536 0.00647 -0.02032 3.13102 3.12316 -0.00869 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00006 0.00004 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00005 0.00003 0.00004 0.00001 -0.00002 0.00004 -0.00000 0.00005 -0.00005 -0.00002 0.00029 -0.00017 -0.00009 -0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00005 0.00002 0.00004 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00017 -0.00005 -0.00012 -0.00003 0.00001 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00016 0.00000 0.00012 0.00003 0.00000 -0.00000 0.00000 -0.00005 -0.00011 -0.00008 0.00026 0.00028 0.00048 0.00050 0.00011 0.00013 -0.00004 0.00002 0.00016 -0.00000 0.00011 -0.00006 -0.00089 -0.00095 -0.00083 -0.00088 0.00006 0.00007 -0.00013 -0.00011 -0.00019 -0.00018 -0.00434 -0.00427 -0.00435 -0.00429 -0.00422 -0.00430 -0.00018 -0.00012 -0.00010 -0.00012 0.00006 0.00008 0.00004 0.00006 -0.00008 -0.00011 -0.00006 -0.00009 0.00002 0.00002 -0.00001 -0.00000 -0.00013 -0.00012 -0.00011 -0.00011 -0.00010 -0.00009 0.00002 0.00005 0.00005 0.00008 0.00046 0.00045 0.00043 0.00042 0.00013 0.00012 0.00034 0.00032 0.00004 -0.00008 -0.00014 -0.00026 -0.00005 -0.00008 -0.00006 -0.00009 0.00003 0.00006 0.00000 0.00003 -0.00006 -0.00007 0.00006 0.00005 0.00036 0.00031 0.00030 0.00025 -0.00020 -0.00021 -0.00014 -0.00015 -0.00006 -0.00005 -0.00005 -0.00004 0.00019 0.00018 0.00021 0.00020 0.00003 -0.00003 0.00002 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00001 0.00004 -0.00001 0.00000 -0.00005 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00006 0.00004 -0.00001 0.00000 -0.00000 0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00005 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00000 0.00000 -0.00005 0.00003 0.00004 0.00001 -0.00002 0.00004 -0.00000 0.00005 -0.00005 -0.00002 0.00029 -0.00017 -0.00009 -0.00002 -0.00002 0.00002 0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00003 -0.00004 -0.00005 0.00002 0.00004 -0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00002 -0.00001 0.00017 -0.00005 -0.00012 -0.00003 0.00001 0.00002 0.00002 -0.00005 0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00000 -0.00002 0.00002 -0.00016 0.00000 0.00012 0.00003 0.00000 -0.00000 0.00000 -0.00005 -0.00011 -0.00008 0.00026 0.00028 0.00048 0.00050 0.00011 0.00013 -0.00004 0.00002 0.00016 -0.00000 0.00011 -0.00006 -0.00089 -0.00095 -0.00083 -0.00088 0.00006 0.00007 -0.00013 -0.00011 -0.00019 -0.00018 -0.00434 -0.00427 -0.00435 -0.00429 -0.00422 -0.00430 -0.00018 -0.00012 -0.00010 -0.00012 0.00006 0.00008 0.00004 0.00006 -0.00008 -0.00011 -0.00006 -0.00009 0.00002 0.00002 -0.00001 -0.00000 -0.00013 -0.00012 -0.00011 -0.00011 -0.00010 -0.00009 0.00002 0.00005 0.00005 0.00008 0.00046 0.00045 0.00043 0.00042 0.00013 0.00012 0.00034 0.00032 0.00004 -0.00008 -0.00014 -0.00026 -0.00005 -0.00008 -0.00006 -0.00009 0.00003 0.00006 0.00000 0.00003 -0.00006 -0.00007 0.00006 0.00005 0.00036 0.00031 0.00030 0.00025 -0.00020 -0.00021 -0.00014 -0.00015 -0.00006 -0.00005 -0.00005 -0.00004 0.00019 0.00018 0.00021 0.00020 3.57582 3.30494 2.31734 2.33236 2.67338 2.57189 1.91267 2.55602 2.58149 2.70135 2.50053 2.54369 2.75175 1.90950 2.50333 2.52430 2.18478 2.66368 2.65874 2.62947 2.84581 2.63109 2.85025 2.80859 2.61393 2.64489 2.04726 2.64206 2.04585 2.69732 2.06758 2.06085 2.07140 2.65996 2.03603 2.63614 2.62788 2.62700 2.04602 2.63109 2.04877 2.04666 2.06021 2.06645 2.06023 2.19241 2.03887 2.04735 1.95795 2.08902 2.22618 1.82085 2.13100 2.05587 2.05631 2.06396 2.04866 2.12320 2.11132 2.07048 2.10995 2.10268 2.08318 2.12687 2.06898 2.12047 1.86326 2.29398 2.10705 2.08706 2.08896 2.16950 2.11461 1.99877 2.09510 2.09421 2.09330 2.09884 2.09272 2.09160 1.93759 1.93253 1.94413 1.89262 1.87410 1.88052 2.15597 2.10905 2.01650 1.81140 2.23184 2.23907 2.02388 2.10656 2.15274 2.10044 2.21165 1.97108 2.11678 2.09922 2.06687 2.06577 2.09954 2.11778 2.14133 2.02975 2.11210 2.07542 2.10550 2.10222 1.91805 1.93949 1.89787 1.89759 1.90374 1.90679 3.14127 3.13922 -2.30171 0.84594 0.73422 -2.40132 -0.07788 3.03718 -3.11335 0.00171 -0.02141 -3.02259 3.05927 0.01795 -0.23628 3.00559 1.84599 -1.29939 -1.13140 2.00640 -3.11981 0.01691 -0.12395 3.07923 -2.95869 0.24448 0.78300 -1.31812 2.86567 -2.66552 1.51655 -0.58285 3.13714 -0.00055 0.01950 -3.12391 3.13836 0.00978 -0.00925 -3.13782 -3.11981 0.12104 0.02806 -3.01428 -0.01330 -3.13841 3.11533 -0.00978 0.95728 3.06053 -1.13033 -2.17105 -0.06781 2.02452 -0.02427 -3.12942 3.02137 -0.08378 0.86375 -2.33763 -2.17936 0.90244 -0.53926 2.62794 2.47412 -0.64186 -0.00671 3.09263 -3.03420 0.06514 0.01703 -3.13113 -3.14107 -0.00603 0.00215 -3.13288 3.10732 -0.02772 3.12977 -0.00657 0.03068 -3.10567 -0.03980 3.12858 3.09771 -0.01709 -3.09935 0.02784 0.01573 -3.14026 0.00162 3.13346 -3.12541 0.00643 -0.02013 3.13120 3.12337 -0.00849 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.009232 0.001244 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.589663e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 787 A 756 A 756 1231 787 119 119 3318.5550496604 43 43 43 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 -0.0541393891 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.612160 0.000000 6.328475 4.065876 0.000000 7.894169 6.508486 3.133092 0.000000 5.994293 5.849524 2.288503 3.022763 0.000000 3.936460 3.045050 2.897290 4.571071 3.611939 0.000000 2.803814 3.357671 4.188525 5.790073 4.624866 1.352574 0.000000 9.171816 6.443059 3.124936 2.273764 4.036351 5.504541 6.852147 0.000000 5.930431 3.993998 3.314748 3.491201 4.291820 2.335810 3.277297 4.517061 0.000000 12.631343 11.446835 7.528282 6.860614 6.779585 10.131150 11.306825 6.150149 10.025229 0.000000 7.367214 6.835183 2.880421 3.036493 1.414679 4.905923 5.997390 3.596421 5.262228 5.365661 0.000000 7.858960 7.859768 4.064563 4.361572 2.412954 5.960721 6.915334 4.801584 6.591581 4.832497 1.409565 0.000000 8.398651 7.083494 3.031817 2.388906 2.463647 5.431513 6.666564 2.416111 5.226726 4.827571 1.406941 2.450991 0.000000 4.050795 3.966399 2.366134 4.124525 2.395849 1.366059 2.256281 5.143054 3.093350 9.067369 3.754090 4.683906 4.518877 0.000000 9.246024 8.943141 5.039321 5.006367 3.684282 7.226994 8.245581 5.073815 7.652320 3.498346 2.408843 1.391444 2.800318 5.996484 0.000000 5.484916 4.501357 1.226274 3.129695 1.361006 2.489249 3.657552 3.853609 3.335907 7.664339 2.469027 3.576787 3.094748 1.486216 4.773704 0.000000 9.705974 8.269235 4.255952 3.460816 3.723485 6.802149 8.040964 2.951871 6.530124 3.496281 2.416349 2.815065 1.392321 5.871247 2.426002 4.428839 0.000000 10.084220 9.125527 5.118890 4.650763 4.196285 7.591108 8.742211 4.317307 7.631489 2.583489 2.782186 2.425915 2.417079 6.498856 1.399614 5.119717 1.398108 0.000000 7.134297 8.036439 4.701480 5.417772 2.833622 6.021063 6.729571 6.099595 7.098803 5.983995 2.536623 1.505943 3.833074 4.659714 2.515819 3.951767 4.320892 3.806922 0.000000 8.351890 6.495470 2.766216 1.234227 2.950188 4.943916 6.246848 1.346063 4.158685 5.956106 2.548424 3.840402 1.508253 4.370816 4.302970 3.072636 2.494070 3.783767 5.082124 0.000000 2.957508 4.686019 3.619842 5.252183 3.058038 2.206571 2.276763 6.420603 4.222965 9.727578 4.430515 5.038802 5.458720 1.383239 6.421125 2.615912 6.754370 7.165174 4.588508 5.540252 0.000000 5.191620 2.745627 2.945516 4.257832 4.243153 1.429472 2.405855 4.946013 1.324705 10.266297 5.334673 6.571864 5.497379 2.507974 7.708114 3.029991 6.824975 7.820570 6.916496 4.656327 3.600274 0.000000 1.892228 4.305941 4.474104 6.102554 4.342102 2.113347 1.323230 7.289879 4.230833 11.072253 5.741219 6.432717 6.653276 2.196043 7.810762 3.666182 7.993012 8.500652 5.985128 6.514439 1.407565 3.471354 0.000000 5.886542 1.748916 3.484886 5.210008 5.255577 2.454687 3.156933 5.365154 2.394190 10.876755 6.224165 7.442633 6.270532 3.543494 8.503029 3.933295 7.505905 8.533089 7.829036 5.396880 4.577788 1.394981 4.313879 0.000000 7.178440 2.728489 4.273214 5.475035 6.173517 3.711914 4.424779 5.368987 2.787492 11.254535 6.977103 8.277835 6.758566 4.754404 9.218021 4.912249 7.893274 9.051363 8.846113 5.662952 5.878640 2.393014 5.632840 1.390610 0.000000 11.489554 10.393181 6.433681 5.833600 5.623525 8.991533 10.158073 5.252597 8.940943 1.156131 4.209538 3.726388 3.720232 7.916852 2.447084 6.521980 2.444998 1.427359 4.961812 4.935150 8.579409 9.162606 9.920772 9.813345 10.246918 0.000000 7.162491 4.471473 4.070960 3.822563 5.310287 3.568165 4.455389 4.481629 1.335809 10.390638 6.073234 7.461390 5.748925 4.359813 8.383571 4.379062 6.923854 8.156413 8.143638 4.447669 5.541520 2.283580 5.510547 2.723847 2.396369 9.368608 0.000000 7.744614 4.008758 4.527531 4.853515 6.194737 4.143782 4.958687 4.936944 2.394119 11.016720 6.906726 8.284416 6.515749 5.085680 9.160309 5.098309 7.615531 8.870962 8.987653 5.223031 6.284579 2.715010 6.139103 2.388056 1.390151 10.031115 1.392300 0.000000 9.506168 6.265210 3.775074 2.811952 5.044134 5.645078 6.951557 1.456189 4.165243 7.457441 4.876949 6.164795 3.794434 5.630018 6.514930 4.588891 4.369241 5.751516 7.389240 2.452444 6.986165 4.746207 7.624713 4.980409 4.629114 6.624225 3.712218 3.974205 0.000000 5.497164 6.308534 3.160448 3.626384 1.012135 3.767956 4.544791 4.956654 4.658723 7.279577 2.077931 2.655549 3.264675 2.483671 4.004777 2.034807 4.436385 4.729332 2.613959 3.780300 2.703992 4.624262 4.028313 5.755114 6.761344 6.134780 5.789949 6.773696 5.913892 0.000000 9.781791 9.789662 5.993723 6.063882 4.554588 8.083595 9.025178 6.134561 8.656021 3.475702 3.393849 2.144315 3.883634 6.803017 1.083366 5.672479 3.404451 2.152799 2.713416 5.385556 7.070633 8.660912 8.476447 9.453267 10.220409 2.664294 9.431482 10.208466 7.581605 4.733146 0.000000 10.538518 8.687010 4.805985 3.674665 4.607161 7.401826 8.690983 2.739722 6.832699 3.477473 3.400549 3.897448 2.148848 6.606011 3.405482 5.154518 1.082615 2.153467 5.403340 2.683946 7.598602 7.231234 8.770162 7.821700 8.025221 2.665686 7.023816 7.638240 4.018821 5.364572 4.295635 0.000000 6.441097 7.265253 4.295870 5.637157 2.752408 5.457787 6.094638 6.196089 6.818823 6.687860 2.821176 2.155636 4.160705 4.116574 3.262743 3.563569 4.815255 4.456567 1.094108 5.277076 3.955286 6.441837 5.320081 7.253217 8.353871 5.652600 7.915236 8.652912 7.414157 2.594334 3.514661 5.881126 0.000000 7.942479 8.976190 5.681639 6.371823 3.908132 7.069936 7.735610 6.918277 8.183655 5.808537 3.435724 2.149315 4.599053 5.708319 2.604794 5.005172 4.815202 4.001375 1.090549 5.959223 5.551295 7.982106 6.926613 8.854375 9.872351 4.914895 9.213343 10.036484 8.266744 3.690864 2.343409 5.875953 1.772324 0.000000 6.701159 8.240536 5.027656 5.391343 2.880255 5.903330 6.494487 6.462635 6.958497 6.641525 2.892340 2.161807 4.213681 4.554206 3.220599 4.078300 4.837986 4.440487 1.096136 5.302743 4.314945 6.872305 5.668145 7.923673 8.967317 5.616253 8.063531 9.028236 7.667890 2.301506 3.434579 5.898568 1.764945 1.766220 0.000000 3.276224 5.605266 4.131194 5.654952 3.057485 3.256222 3.312413 6.836317 5.165265 9.415295 4.295515 4.607305 5.508581 2.214522 5.987963 3.040326 6.701871 6.904815 3.879584 5.861726 1.077420 4.618531 2.240857 5.588252 6.883384 8.286363 6.479471 7.268183 7.577308 2.480810 6.506105 7.637668 3.238819 4.754750 3.541432 0.000000 9.529617 6.566050 3.254525 3.148164 4.294829 5.927166 7.276394 1.010456 5.224222 5.701587 3.683756 4.719904 2.525914 5.488581 4.842484 4.116812 2.772887 4.024799 6.043323 2.025266 6.729785 5.448161 7.658080 5.715611 5.760387 4.854136 5.234142 5.520987 2.124865 5.272881 5.851099 2.532328 6.090049 6.770793 6.567209 7.077540 0.000000 7.873775 2.876823 5.020567 6.407325 7.061875 4.599453 5.211071 6.020885 3.870151 11.869539 7.805901 9.073786 7.544983 5.638327 9.964632 5.770457 8.605088 9.757426 9.650302 6.477381 6.720313 3.381844 6.420443 2.150595 1.082703 10.899622 3.390047 2.161125 5.214925 7.690841 10.952985 8.683713 9.103882 10.646041 9.844025 7.714323 6.293232 0.000000 7.854058 5.554116 4.711732 3.669292 5.666544 4.395581 5.263431 4.531870 2.059842 10.358802 6.307250 7.700739 5.853282 5.038231 8.541260 4.943657 6.946634 8.219900 8.471238 4.459759 6.190326 3.247099 6.233025 3.807347 3.389022 9.373835 1.084165 2.160902 3.664909 6.107963 9.600534 6.952058 8.374802 9.530183 8.326730 7.063937 5.403633 4.304483 0.000000 8.790576 4.881051 5.413352 5.436529 7.102165 5.225566 6.017833 5.319185 3.365148 11.468155 7.699679 9.092252 7.157046 6.142333 9.876123 6.060501 8.149032 9.461900 9.890673 5.779729 7.357552 3.797407 7.212076 3.379358 2.154073 10.539416 2.154010 1.083048 4.133106 7.717169 10.940885 8.037336 9.601201 10.926788 9.951239 8.331659 5.900131 2.505232 2.499782 0.000000 9.710886 6.868701 4.402823 2.622753 5.339644 5.928337 7.181478 2.095267 4.157257 7.772949 5.211734 6.515976 4.126501 5.948670 6.872574 5.008045 4.703239 6.097915 7.737089 2.676685 7.266330 5.005592 7.864063 5.410470 5.004899 6.954820 3.593919 4.085460 1.090242 6.100075 7.943478 4.311700 7.861810 8.634429 7.883295 7.864752 2.959667 5.680475 3.231954 4.152589 0.000000 8.807975 5.256798 3.339755 3.081615 4.955916 4.883790 6.153718 2.112817 3.398287 8.247655 5.068550 6.413769 4.220662 5.073234 6.950704 4.226512 5.021932 6.359088 7.490512 2.886207 6.454396 3.852716 6.943090 3.941391 3.540658 7.350578 2.894256 2.979001 1.093504 5.808436 8.019967 4.844952 7.368899 8.428502 7.746541 7.156849 2.671915 4.135512 3.100099 3.245249 1.774744 0.000000 10.467531 6.830040 4.579214 3.832683 5.965721 6.574710 7.877746 2.080559 5.122259 7.556384 5.664224 6.865750 4.486779 6.586937 7.056732 5.507161 4.801189 6.152058 8.153279 3.315432 7.950805 5.620369 8.583443 5.652615 5.138075 6.843683 4.533292 4.536357 1.090205 6.876975 8.089514 4.259783 8.176067 8.967602 8.521620 8.532279 2.347032 5.535941 4.483392 4.493630 1.775975 1.780570 0.000000 C19H14BrClN6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6168,-2.7916,-.3573;3.042,1.9103,2.2711;-.5602,.6283,.8883;-1.9772,1.2924,-1.826;-1.1646,-1.2086,-.3355;2.1316,.2515,-.1148;3.3662,-.2845,-.2492;-2.9309,2.4126,-.0923;1.3915,2.0826,-1.3619;-7.867,-1.1729,.6842;-2.5653,-1.1648,-.1418;-3.2117,-2.3724,.1912;-3.2928,.0313,-.2814;1.1592,-.705,-.0414;-4.5886,-2.3583,.3914;-.2616,-.3501,.2121;-4.6665,.0252,-.0541;-5.3152,-1.1672,.2807;-2.4306,-3.6507,.3449;-2.6525,1.2975,-.7929;1.7986,-1.9297,-.1095;1.9561,1.6648,-.2387;3.1593,-1.5914,-.2321;2.3614,2.525,.7819;2.1828,3.8927,.6048;-6.7252,-1.1705,.5024;1.2009,3.3948,-1.5237;1.5912,4.3343,-.5732;-2.3286,3.6987,-.4143;-.7998,-1.9971,-.8547;-5.1007,-3.277,.6508;-5.2382,.9373,-.1696;-1.6204,-3.5307,1.0703;-3.0784,-4.4606,.6821;-1.9773,-3.9587,-.6044;1.3582,-2.9106,-.0404;-3.3498,2.3033,.8207;2.4877,4.5878,1.3768;.7211,3.7002,-2.4467;1.4276,5.3908,-.7463;-2.362,3.8651,-1.4912;-1.2867,3.7395,-.085;-2.8945,4.4852,.0854; 0.1817793 0.0822423 0.0617426 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= 756 RedAO= T EigKep= 1.41D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.66D-07 NBFU= 751 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= 762 762 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18201357651 -4246.18201358 1 4.237033790807e+03 -1.670631100284e+04 4.904593083020e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414324350 LenY= 1413704194 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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. 13368 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 750000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 7.52D-14 1.00D-09 XBig12= 4.25D+02 1.20D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 7.52D-14 1.00D-09 XBig12= 9.81D+01 1.69D+00. 129 vectors produced by pass 2 Test12= 7.52D-14 1.00D-09 XBig12= 3.23D+00 1.17D-01. 129 vectors produced by pass 3 Test12= 7.52D-14 1.00D-09 XBig12= 2.22D-02 1.59D-02. 129 vectors produced by pass 4 Test12= 7.52D-14 1.00D-09 XBig12= 7.22D-05 7.08D-04. 122 vectors produced by pass 5 Test12= 7.52D-14 1.00D-09 XBig12= 1.86D-07 3.20D-05. 69 vectors produced by pass 6 Test12= 7.52D-14 1.00D-09 XBig12= 3.23D-10 1.52D-06. 4 vectors produced by pass 7 Test12= 7.52D-14 1.00D-09 XBig12= 4.70D-13 9.85D-08. 2 vectors produced by pass 8 Test12= 7.52D-14 1.00D-09 XBig12= 8.57D-16 5.88D-09. InvSVY: IOpt=1 It= 1 EMax= 2.62D-14 Solved reduced A of dimension 842 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 416.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 493.848 -16.125 462.436 -1.721 -9.480 293.374 538.703 -24.614 515.740 -2.295 -1.899 366.453 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT181650.800S 2024-08-23T02:48:38.000 -482.84574 -101.57076 -62.49849 -56.31896 -56.31491 -56.31481 -19.12027 -19.10066 -14.42185 -14.37117 -14.36378 -14.34490 -14.33872 -14.32723 -10.31213 -10.28736 -10.27706 -10.26361 -10.26207 -10.24868 -10.24512 -10.22897 -10.22762 -10.22427 -10.21235 -10.21168 -10.21013 -10.20668 -10.20299 -10.19990 -10.19986 -10.19584 -10.17462 -9.48537 -8.70817 -7.25014 -7.24018 -7.23966 -6.53997 -6.52644 -6.52620 -2.65085 -2.64694 -2.64677 -2.63602 -2.63602 -1.09443 -1.07152 -1.04937 -0.98391 -0.96824 -0.93221 -0.92963 -0.89604 -0.88737 -0.88112 -0.83165 -0.81760 -0.80631 -0.80077 -0.79508 -0.75335 -0.72363 -0.70700 -0.69652 -0.67163 -0.65278 -0.64339 -0.63941 -0.61722 -0.59781 -0.58917 -0.58456 -0.56271 -0.54072 -0.53245 -0.51967 -0.51352 -0.50910 -0.49819 -0.47607 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0.68412 0.68657 0.69087 0.69246 0.69658 0.69909 0.70309 0.70608 0.71398 0.71866 0.71965 0.72518 0.72785 0.73202 0.74200 0.74246 0.74357 0.75143 0.75863 0.76484 0.76679 0.77094 0.77600 0.78242 0.78998 0.79428 0.79816 0.80212 0.81313 0.81760 0.82468 0.82726 0.83687 0.84439 0.84909 0.85030 0.85636 0.86339 0.87303 0.88167 0.88521 0.88858 0.89165 0.89358 0.90072 0.90643 0.91071 0.91431 0.92012 0.92742 0.93087 0.93715 0.93903 0.94400 0.95124 0.95308 0.95435 0.96342 0.97230 0.97361 0.97938 0.98849 0.99112 0.99468 1.00089 1.00694 1.01557 1.01668 1.02589 1.03039 1.03386 1.04155 1.04814 1.06010 1.06549 1.06883 1.07573 1.08157 1.09175 1.09663 1.09909 1.10783 1.11973 1.12403 1.12829 1.13944 1.14988 1.15456 1.17070 1.17452 1.18045 1.18452 1.20303 1.21073 1.22006 1.23311 1.24201 1.24874 1.26274 1.27366 1.27832 1.29205 1.30064 1.31034 1.31658 1.31805 1.32077 1.32984 1.34444 1.34527 1.34999 1.36458 1.37545 1.38070 1.39341 1.39936 1.42663 1.43097 1.44684 1.45449 1.46880 1.47324 1.48497 1.49110 1.49747 1.50825 1.51725 1.52385 1.52578 1.53376 1.54117 1.54549 1.55987 1.56437 1.56879 1.57874 1.58418 1.58478 1.59407 1.59975 1.61043 1.61187 1.62208 1.63094 1.63353 1.63923 1.65621 1.66446 1.67100 1.67625 1.68670 1.69415 1.70139 1.70903 1.71548 1.72465 1.73454 1.74086 1.74730 1.75894 1.76403 1.76759 1.77390 1.78116 1.78423 1.79583 1.79961 1.81025 1.82166 1.83076 1.83492 1.84863 1.85731 1.87313 1.88109 1.88574 1.89685 1.91232 1.91556 1.91798 1.92934 1.93271 1.94770 1.95228 1.95637 1.96171 1.97691 1.98083 1.98909 1.99348 1.99513 2.00538 2.01807 2.02120 2.03157 2.05095 2.05795 2.06243 2.07222 2.07708 2.08248 2.09298 2.09467 2.10290 2.10942 2.12189 2.12965 2.14963 2.15390 2.16197 2.17150 2.18632 2.20817 2.21681 2.22505 2.23817 2.24866 2.26792 2.28488 2.29150 2.29660 2.31868 2.33614 2.34789 2.35521 2.36243 2.37083 2.39008 2.39833 2.41251 2.41690 2.43407 2.44239 2.45314 2.46340 2.47469 2.48048 2.49279 2.50015 2.50664 2.52897 2.53534 2.54898 2.55902 2.56609 2.56731 2.57364 2.58768 2.60398 2.61253 2.62402 2.62984 2.63272 2.64238 2.65130 2.67050 2.68306 2.68934 2.70299 2.71685 2.72797 2.73205 2.74865 2.75059 2.76170 2.76706 2.76989 2.77843 2.77925 2.78978 2.80274 2.82321 2.82461 2.83299 2.83923 2.84572 2.85652 2.86031 2.86962 2.87659 2.87778 2.88912 2.90174 2.90560 2.90823 2.92441 2.93290 2.95889 2.96590 2.96912 2.97267 2.98212 2.99358 3.00293 3.00462 3.00932 3.02781 3.03576 3.03858 3.04408 3.04784 3.06021 3.06791 3.08391 3.10544 3.11538 3.13068 3.15526 3.19874 3.20408 3.21172 3.22538 3.23469 3.24076 3.26486 3.31102 3.33017 3.33521 3.35622 3.36710 3.37796 3.39481 3.40284 3.43279 3.44832 3.45453 3.49547 3.50731 3.52418 3.58210 3.60828 3.62188 3.64924 3.65639 3.67842 3.69714 3.74060 3.76665 3.79410 3.79927 3.82856 3.83851 3.84375 3.88562 3.94247 3.97397 3.97564 3.98470 4.00217 4.00694 4.01295 4.02526 4.02896 4.03752 4.04615 4.05577 4.10169 4.12325 4.13984 4.15287 4.22409 4.23146 4.28463 4.30131 4.34944 4.37249 4.38826 4.49855 4.57344 4.60169 4.61298 4.83284 4.84708 4.86279 4.96566 5.03367 5.10171 5.15938 5.22570 5.26053 5.26526 5.35617 5.41583 5.81967 5.84531 6.75923 7.55216 7.61147 7.75075 9.82800 23.56748 23.61968 23.71525 23.86987 23.89034 23.90696 23.91295 23.92496 23.93158 23.95394 23.96784 23.98522 24.01675 24.02976 24.07795 24.12172 24.12961 24.13902 24.45948 25.91248 26.25913 26.74562 35.53392 35.55528 35.61332 35.65384 35.68245 35.88793 48.01108 50.03675 50.04312 215.83091 289.74894 289.80688 289.969691020 .82283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.042762 0.308316 -0.215420 -0.335612 0.058470 0.597872 0.086552 -0.084451 -0.016847 -0.288732 0.106975 0.215871 0.075309 0.047114 -0.690312 -0.151974 0.098311 1.484025 -0.561738 -0.258255 -0.264459 -1.913954 -0.444545 1.307816 -0.461791 -1.067312 -0.176268 0.026927 -0.294691 0.332436 0.173112 0.186783 0.188187 0.173927 0.191033 0.199037 0.305253 0.197863 0.182489 0.180922 0.177847 0.198165 0.168507 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Br Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C -0.042762 0.308316 -0.215420 -0.335612 0.390907 0.597872 0.086552 0.220803 -0.016847 -0.288732 0.106975 0.215871 0.075309 0.047114 -0.517199 -0.151974 0.285094 1.484025 -0.008591 -0.258255 -0.065421 -1.913954 -0.444545 1.307816 -0.263928 -1.067312 0.006221 0.207849 0.249828 -0.00000 1.34971068e-01 5.33945181e-01 6.79790391e-01 4.93848233e+02 -1.61248044e+01 4.62436018e+02 -1.72140719e+00 -9.47988396e+00 2.93373948e+02 0.0041 0.0071 0.0071 5.0803 6.5109 11.3982 21.6044 27.0228 31.4174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.6464 26.9191 31.3511 50.6561 51.7266 57.4932 68.1114 82.4207 94.5264 107.5977 114.8223 121.8022 137.0935 149.7151 154.2210 166.0461 174.6602 195.0947 216.9788 224.4144 242.6155 256.9921 273.2441 286.3870 291.1478 324.6811 327.1884 345.0555 362.8551 404.3405 408.5714 419.5689 453.8931 471.7689 476.7266 496.1221 515.0097 528.1577 539.9165 557.3613 565.2223 574.9505 598.8551 621.4581 647.6361 656.5696 671.8710 683.7921 735.4182 759.9373 767.6258 773.1245 777.3985 787.7950 812.8292 815.2008 828.9003 893.3688 914.7909 918.8038 938.6393 964.0584 976.9955 978.8050 1009.3228 1030.6272 1036.7762 1063.8858 1065.7662 1077.7246 1095.9230 1133.4452 1144.9680 1153.7749 1162.4782 1176.7482 1186.2165 1238.5961 1247.9117 1255.3299 1284.6148 1290.1668 1295.8546 1311.1763 1326.6122 1342.8244 1366.7034 1376.4934 1417.1071 1435.2629 1441.1896 1451.3874 1465.5672 1468.5966 1475.8621 1479.6783 1488.5607 1492.6887 1504.8555 1532.9054 1550.2606 1563.0693 1602.2346 1612.4683 1621.1405 1633.4601 1666.2070 1697.4299 2322.6891 3020.4198 3040.6577 3073.7655 3109.4653 3121.1138 3137.6791 3183.0697 3194.9279 3199.0876 3201.2347 3211.1264 3269.9831 3599.7621 3612.7144 7.8799 7.0777 7.3643 9.0614 10.5978 5.5301 4.1831 5.3860 8.1333 5.6953 8.2240 6.2228 1.4112 5.2125 3.8870 5.6440 5.0225 5.3282 8.9850 1.2882 3.7101 4.6437 5.1009 10.0111 8.1359 6.3384 4.8887 3.8574 9.4577 6.4158 6.2737 7.8543 6.0542 6.6411 5.2506 6.1206 6.1564 1.3106 3.8808 5.0785 4.3449 1.5193 3.1588 4.9827 4.4917 5.2720 6.6148 9.7496 5.7028 3.9234 4.6578 5.9158 5.7359 6.1082 2.9467 1.6933 1.9335 4.5380 1.4762 1.5665 4.0726 1.3560 8.7957 6.4589 1.3859 1.8466 7.7179 4.9017 1.6632 2.5727 3.2691 1.5168 1.3046 1.6319 2.1054 2.4013 1.6730 2.9478 2.4951 3.0033 1.8894 2.3815 3.3582 4.6431 4.1058 4.5371 5.8707 6.5761 1.2564 3.1427 3.4751 1.2177 1.9079 2.1238 1.0490 1.1431 5.2756 1.0861 1.5237 2.5666 4.2657 1.9137 6.1747 6.7581 4.7854 4.9916 8.0158 7.7937 12.6784 1.0418 1.0365 1.0974 1.0995 1.1004 1.1053 1.0902 1.0928 1.0926 1.0930 1.0977 1.1002 1.0769 1.0788 0.0020 0.0030 0.0043 0.0137 0.0167 0.0108 0.0114 0.0216 0.0428 0.0388 0.0639 0.0544 0.0156 0.0688 0.0545 0.0917 0.0903 0.1195 0.2492 0.0382 0.1287 0.1807 0.2244 0.4838 0.4063 0.3937 0.3083 0.2706 0.7337 0.6180 0.6170 0.8146 0.7349 0.8709 0.7031 0.8876 0.9621 0.2154 0.6665 0.9295 0.8178 0.2959 0.6674 1.1338 1.1100 1.3390 1.7593 2.6859 1.8172 1.3350 1.6171 2.0834 2.0424 2.2335 1.1471 0.6630 0.7827 2.1339 0.7279 0.7791 2.1141 0.7426 4.9466 3.6458 0.8319 1.1556 4.8879 3.2688 1.1130 1.7606 2.3133 1.1481 1.0076 1.2799 1.6763 1.9591 1.3870 2.6644 2.2894 2.7885 1.8371 2.3355 3.3225 4.7031 4.2573 4.8202 6.4608 7.3412 1.4865 3.8143 4.2526 1.5114 2.4145 2.6988 1.3462 1.4746 6.8874 1.4258 2.0330 3.5533 6.0402 2.7548 9.3394 10.3528 7.4099 7.8470 13.1116 13.2305 40.2992 5.5999 5.6462 6.1090 6.2633 6.3157 6.4116 6.5082 6.5723 6.5884 6.5994 6.6690 6.9310 8.2221 8.2958 1.2836 0.7602 1.8633 3.6758 3.6096 7.6125 1.5318 1.0007 6.7818 11.8405 8.3431 29.5132 0.4246 2.2129 1.7515 4.2779 2.5337 1.0223 9.1286 0.8212 16.9590 2.0750 6.5263 8.1107 2.1007 20.1037 2.8720 8.6685 4.2380 4.0439 29.4794 19.0436 9.3498 3.9342 2.9957 0.8595 5.1149 161.5790 27.0828 4.5342 7.3849 107.2769 17.3622 10.8226 6.5221 8.6035 5.2937 3.9437 5.1437 56.5663 19.9804 26.0637 5.4848 24.4236 18.4228 94.5378 20.4713 15.8944 14.0281 22.2605 11.5150 0.0901 45.4658 32.7580 0.7755 4.0549 88.0491 38.3990 5.7495 5.1523 36.3190 12.7215 23.2287 26.2078 13.3912 84.1012 14.4015 3.6041 29.2807 16.2701 77.7074 211.0258 28.3435 69.2848 140.6029 112.5907 190.4387 102.0999 1.2833 5.6864 29.8402 43.7901 58.7784 8.4630 22.6492 27.8969 412.8790 24.1358 234.5436 243.0384 428.7751 363.6191 9.0554 49.5111 183.1596 46.6673 527.5547 494.9350 269.2075 17.2139 42.7233 11.7010 24.1470 18.2665 14.4158 6.4517 0.6892 5.7131 0.3021 1.5110 8.4500 125.2638 98.1925 -0.03 -0.03 0.09 0.23 0.09 -0.11 -0.03 -0.01 0.02 -0.09 0.10 0.05 -0.01 0.04 -0.07 -0.01 0.00 0.02 -0.01 -0.01 0.05 -0.03 0.01 0.14 -0.09 -0.03 0.03 -0.00 -0.10 0.00 -0.01 0.01 -0.06 0.00 -0.02 -0.15 -0.03 0.01 0.02 -0.02 0.01 -0.00 0.00 -0.05 -0.13 -0.02 0.02 -0.02 -0.03 -0.02 0.04 -0.01 -0.05 -0.04 0.01 -0.03 -0.25 -0.05 0.04 0.07 -0.03 0.01 0.02 0.01 0.00 -0.01 -0.02 -0.01 0.05 0.11 0.03 -0.08 0.11 0.03 -0.11 -0.01 -0.08 -0.02 -0.10 -0.03 0.00 0.00 -0.00 -0.07 -0.04 0.02 0.19 -0.00 0.06 -0.09 0.01 -0.07 -0.19 -0.04 -0.02 0.11 0.00 -0.08 -0.23 0.02 -0.06 -0.33 0.03 0.06 -0.27 -0.04 0.01 0.02 -0.01 -0.04 0.15 0.19 0.05 -0.17 -0.19 -0.06 0.04 0.00 -0.01 -0.09 -0.08 0.09 0.20 -0.02 -0.01 0.15 -0.01 -0.01 0.26 -0.04 -0.01 -0.06 0.22 -0.00 -0.01 -0.02 0.04 0.02 -0.01 -0.06 -0.04 -0.01 0.01 0.07 -0.00 0.02 0.05 -0.01 0.01 0.02 -0.09 -0.01 -0.12 -0.06 0.04 0.11 -0.04 -0.08 -0.18 -0.01 -0.00 0.06 0.01 0.01 0.11 -0.03 -0.02 -0.02 -0.01 0.03 0.04 -0.00 -0.01 0.06 -0.01 0.03 0.05 -0.04 -0.04 -0.07 -0.02 -0.04 -0.04 0.03 0.03 0.22 -0.04 -0.03 -0.06 -0.03 0.02 0.01 0.02 0.02 0.07 -0.02 0.01 -0.00 0.12 0.01 0.04 0.14 0.02 0.05 -0.03 -0.06 -0.11 -0.04 0.05 0.13 0.06 0.03 0.10 -0.14 0.00 -0.19 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -4246.1820136 4.31E-9 7.609E-6 0.3086086 0.3350581 -4245.8469554 -4245.8460113 -4245.9326962 -25.9602566,-0.4186007,26.3788573,2.2786617,-39.9241813,-11.2981729 C01 [X(C19H14Br1Cl1N6O2)] -0.0443881 -0.7540246 0.4414818 -0.673704 -0.1510114 0.1404158 -0.1364638 -0.0501449 0.0249384 0.0833516 0.020286 -0.0628564 -0.3990652 0.4305571 0.1277468 0.4779641 -0.6176341 -0.123195 0.1293451 -0.1486101 -0.107204 -1.090532 -0.4302893 0.2305742 -0.0304922 -1.0004776 0.708 -0.1796069 0.3734016 -1.2666293 -0.8028372 -0.3840588 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H14BrClN6O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1844,.9638,-.16;1.946,-2.5162,2.8232;-.783,-1.1203,.152;-2.6806,1.3614,.3902;-.6099,.3699,-1.5762;1.6193,.0704,1.25;2.9325,.3591,1.3972;-3.8162,-.5868,.6814;-.0437,.9421,2.6395;-6.3588,-.9851,-4.9044;-1.8308,.0996,-2.2377;-1.7893,-.0524,-3.6385;-3.0441,-.0075,-1.5335;1.2251,.1136,-.0573;-2.9746,-.3229,-4.3152;-.1511,-.2705,-.4664;-4.2137,-.301,-2.2296;-4.181,-.4575,-3.6185;-.4889,.0579,-4.3899;-3.1413,.3095,-.0622;2.3481,.4254,-.8023;.7894,-.0612,2.4064;3.3645,.5577,.1623;.8726,-1.193,3.2177;.0545,-1.2646,4.3399;-5.3845,-.7478,-4.3291;-.8444,.8644,3.7059;-.8203,-.2129,4.5875;-3.9317,-.4616,2.1276;.0112,1.0359,-2.018;-2.9599,-.4455,-5.3915;-5.1548,-.3747,-1.6996;.2567,-.6345,-3.9878;-.6338,-.1671,-5.4471;-.0699,1.0683,-4.3178;2.4301,.5044,-1.8737;-4.0146,-1.4876,.2686;.0953,-2.1284,4.9913;-1.5251,1.6947,3.8568;-1.4793,-.2338,5.4467;-4.1766,.5672,2.3927;-2.9971,-.7388,2.623;-4.7303,-1.1184,2.4732; 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 Cyantraniliprole CONF82 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 787 A 756 A 756 1231 787 119 119 3318.5550496604 43 43 43 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 -0.0541393891 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.612160 0.000000 6.328475 4.065876 0.000000 7.894169 6.508486 3.133092 0.000000 5.994293 5.849524 2.288503 3.022763 0.000000 3.936460 3.045050 2.897290 4.571071 3.611939 0.000000 2.803814 3.357671 4.188525 5.790073 4.624866 1.352574 0.000000 9.171816 6.443059 3.124936 2.273764 4.036351 5.504541 6.852147 0.000000 5.930431 3.993998 3.314748 3.491201 4.291820 2.335810 3.277297 4.517061 0.000000 12.631343 11.446835 7.528282 6.860614 6.779585 10.131150 11.306825 6.150149 10.025229 0.000000 7.367214 6.835183 2.880421 3.036493 1.414679 4.905923 5.997390 3.596421 5.262228 5.365661 0.000000 7.858960 7.859768 4.064563 4.361572 2.412954 5.960721 6.915334 4.801584 6.591581 4.832497 1.409565 0.000000 8.398651 7.083494 3.031817 2.388906 2.463647 5.431513 6.666564 2.416111 5.226726 4.827571 1.406941 2.450991 0.000000 4.050795 3.966399 2.366134 4.124525 2.395849 1.366059 2.256281 5.143054 3.093350 9.067369 3.754090 4.683906 4.518877 0.000000 9.246024 8.943141 5.039321 5.006367 3.684282 7.226994 8.245581 5.073815 7.652320 3.498346 2.408843 1.391444 2.800318 5.996484 0.000000 5.484916 4.501357 1.226274 3.129695 1.361006 2.489249 3.657552 3.853609 3.335907 7.664339 2.469027 3.576787 3.094748 1.486216 4.773704 0.000000 9.705974 8.269235 4.255952 3.460816 3.723485 6.802149 8.040964 2.951871 6.530124 3.496281 2.416349 2.815065 1.392321 5.871247 2.426002 4.428839 0.000000 10.084220 9.125527 5.118890 4.650763 4.196285 7.591108 8.742211 4.317307 7.631489 2.583489 2.782186 2.425915 2.417079 6.498856 1.399614 5.119717 1.398108 0.000000 7.134297 8.036439 4.701480 5.417772 2.833622 6.021063 6.729571 6.099595 7.098803 5.983995 2.536623 1.505943 3.833074 4.659714 2.515819 3.951767 4.320892 3.806922 0.000000 8.351890 6.495470 2.766216 1.234227 2.950188 4.943916 6.246848 1.346063 4.158685 5.956106 2.548424 3.840402 1.508253 4.370816 4.302970 3.072636 2.494070 3.783767 5.082124 0.000000 2.957508 4.686019 3.619842 5.252183 3.058038 2.206571 2.276763 6.420603 4.222965 9.727578 4.430515 5.038802 5.458720 1.383239 6.421125 2.615912 6.754370 7.165174 4.588508 5.540252 0.000000 5.191620 2.745627 2.945516 4.257832 4.243153 1.429472 2.405855 4.946013 1.324705 10.266297 5.334673 6.571864 5.497379 2.507974 7.708114 3.029991 6.824975 7.820570 6.916496 4.656327 3.600274 0.000000 1.892228 4.305941 4.474104 6.102554 4.342102 2.113347 1.323230 7.289879 4.230833 11.072253 5.741219 6.432717 6.653276 2.196043 7.810762 3.666182 7.993012 8.500652 5.985128 6.514439 1.407565 3.471354 0.000000 5.886542 1.748916 3.484886 5.210008 5.255577 2.454687 3.156933 5.365154 2.394190 10.876755 6.224165 7.442633 6.270532 3.543494 8.503029 3.933295 7.505905 8.533089 7.829036 5.396880 4.577788 1.394981 4.313879 0.000000 7.178440 2.728489 4.273214 5.475035 6.173517 3.711914 4.424779 5.368987 2.787492 11.254535 6.977103 8.277835 6.758566 4.754404 9.218021 4.912249 7.893274 9.051363 8.846113 5.662952 5.878640 2.393014 5.632840 1.390610 0.000000 11.489554 10.393181 6.433681 5.833600 5.623525 8.991533 10.158073 5.252597 8.940943 1.156131 4.209538 3.726388 3.720232 7.916852 2.447084 6.521980 2.444998 1.427359 4.961812 4.935150 8.579409 9.162606 9.920772 9.813345 10.246918 0.000000 7.162491 4.471473 4.070960 3.822563 5.310287 3.568165 4.455389 4.481629 1.335809 10.390638 6.073234 7.461390 5.748925 4.359813 8.383571 4.379062 6.923854 8.156413 8.143638 4.447669 5.541520 2.283580 5.510547 2.723847 2.396369 9.368608 0.000000 7.744614 4.008758 4.527531 4.853515 6.194737 4.143782 4.958687 4.936944 2.394119 11.016720 6.906726 8.284416 6.515749 5.085680 9.160309 5.098309 7.615531 8.870962 8.987653 5.223031 6.284579 2.715010 6.139103 2.388056 1.390151 10.031115 1.392300 0.000000 9.506168 6.265210 3.775074 2.811952 5.044134 5.645078 6.951557 1.456189 4.165243 7.457441 4.876949 6.164795 3.794434 5.630018 6.514930 4.588891 4.369241 5.751516 7.389240 2.452444 6.986165 4.746207 7.624713 4.980409 4.629114 6.624225 3.712218 3.974205 0.000000 5.497164 6.308534 3.160448 3.626384 1.012135 3.767956 4.544791 4.956654 4.658723 7.279577 2.077931 2.655549 3.264675 2.483671 4.004777 2.034807 4.436385 4.729332 2.613959 3.780300 2.703992 4.624262 4.028313 5.755114 6.761344 6.134780 5.789949 6.773696 5.913892 0.000000 9.781791 9.789662 5.993723 6.063882 4.554588 8.083595 9.025178 6.134561 8.656021 3.475702 3.393849 2.144315 3.883634 6.803017 1.083366 5.672479 3.404451 2.152799 2.713416 5.385556 7.070633 8.660912 8.476447 9.453267 10.220409 2.664294 9.431482 10.208466 7.581605 4.733146 0.000000 10.538518 8.687010 4.805985 3.674665 4.607161 7.401826 8.690983 2.739722 6.832699 3.477473 3.400549 3.897448 2.148848 6.606011 3.405482 5.154518 1.082615 2.153467 5.403340 2.683946 7.598602 7.231234 8.770162 7.821700 8.025221 2.665686 7.023816 7.638240 4.018821 5.364572 4.295635 0.000000 6.441097 7.265253 4.295870 5.637157 2.752408 5.457787 6.094638 6.196089 6.818823 6.687860 2.821176 2.155636 4.160705 4.116574 3.262743 3.563569 4.815255 4.456567 1.094108 5.277076 3.955286 6.441837 5.320081 7.253217 8.353871 5.652600 7.915236 8.652912 7.414157 2.594334 3.514661 5.881126 0.000000 7.942479 8.976190 5.681639 6.371823 3.908132 7.069936 7.735610 6.918277 8.183655 5.808537 3.435724 2.149315 4.599053 5.708319 2.604794 5.005172 4.815202 4.001375 1.090549 5.959223 5.551295 7.982106 6.926613 8.854375 9.872351 4.914895 9.213343 10.036484 8.266744 3.690864 2.343409 5.875953 1.772324 0.000000 6.701159 8.240536 5.027656 5.391343 2.880255 5.903330 6.494487 6.462635 6.958497 6.641525 2.892340 2.161807 4.213681 4.554206 3.220599 4.078300 4.837986 4.440487 1.096136 5.302743 4.314945 6.872305 5.668145 7.923673 8.967317 5.616253 8.063531 9.028236 7.667890 2.301506 3.434579 5.898568 1.764945 1.766220 0.000000 3.276224 5.605266 4.131194 5.654952 3.057485 3.256222 3.312413 6.836317 5.165265 9.415295 4.295515 4.607305 5.508581 2.214522 5.987963 3.040326 6.701871 6.904815 3.879584 5.861726 1.077420 4.618531 2.240857 5.588252 6.883384 8.286363 6.479471 7.268183 7.577308 2.480810 6.506105 7.637668 3.238819 4.754750 3.541432 0.000000 9.529617 6.566050 3.254525 3.148164 4.294829 5.927166 7.276394 1.010456 5.224222 5.701587 3.683756 4.719904 2.525914 5.488581 4.842484 4.116812 2.772887 4.024799 6.043323 2.025266 6.729785 5.448161 7.658080 5.715611 5.760387 4.854136 5.234142 5.520987 2.124865 5.272881 5.851099 2.532328 6.090049 6.770793 6.567209 7.077540 0.000000 7.873775 2.876823 5.020567 6.407325 7.061875 4.599453 5.211071 6.020885 3.870151 11.869539 7.805901 9.073786 7.544983 5.638327 9.964632 5.770457 8.605088 9.757426 9.650302 6.477381 6.720313 3.381844 6.420443 2.150595 1.082703 10.899622 3.390047 2.161125 5.214925 7.690841 10.952985 8.683713 9.103882 10.646041 9.844025 7.714323 6.293232 0.000000 7.854058 5.554116 4.711732 3.669292 5.666544 4.395581 5.263431 4.531870 2.059842 10.358802 6.307250 7.700739 5.853282 5.038231 8.541260 4.943657 6.946634 8.219900 8.471238 4.459759 6.190326 3.247099 6.233025 3.807347 3.389022 9.373835 1.084165 2.160902 3.664909 6.107963 9.600534 6.952058 8.374802 9.530183 8.326730 7.063937 5.403633 4.304483 0.000000 8.790576 4.881051 5.413352 5.436529 7.102165 5.225566 6.017833 5.319185 3.365148 11.468155 7.699679 9.092252 7.157046 6.142333 9.876123 6.060501 8.149032 9.461900 9.890673 5.779729 7.357552 3.797407 7.212076 3.379358 2.154073 10.539416 2.154010 1.083048 4.133106 7.717169 10.940885 8.037336 9.601201 10.926788 9.951239 8.331659 5.900131 2.505232 2.499782 0.000000 9.710886 6.868701 4.402823 2.622753 5.339644 5.928337 7.181478 2.095267 4.157257 7.772949 5.211734 6.515976 4.126501 5.948670 6.872574 5.008045 4.703239 6.097915 7.737089 2.676685 7.266330 5.005592 7.864063 5.410470 5.004899 6.954820 3.593919 4.085460 1.090242 6.100075 7.943478 4.311700 7.861810 8.634429 7.883295 7.864752 2.959667 5.680475 3.231954 4.152589 0.000000 8.807975 5.256798 3.339755 3.081615 4.955916 4.883790 6.153718 2.112817 3.398287 8.247655 5.068550 6.413769 4.220662 5.073234 6.950704 4.226512 5.021932 6.359088 7.490512 2.886207 6.454396 3.852716 6.943090 3.941391 3.540658 7.350578 2.894256 2.979001 1.093504 5.808436 8.019967 4.844952 7.368899 8.428502 7.746541 7.156849 2.671915 4.135512 3.100099 3.245249 1.774744 0.000000 10.467531 6.830040 4.579214 3.832683 5.965721 6.574710 7.877746 2.080559 5.122259 7.556384 5.664224 6.865750 4.486779 6.586937 7.056732 5.507161 4.801189 6.152058 8.153279 3.315432 7.950805 5.620369 8.583443 5.652615 5.138075 6.843683 4.533292 4.536357 1.090205 6.876975 8.089514 4.259783 8.176067 8.967602 8.521620 8.532279 2.347032 5.535941 4.483392 4.493630 1.775975 1.780570 0.000000 C19H14BrClN6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6168,-2.7916,-.3573;3.042,1.9103,2.2711;-.5602,.6283,.8883;-1.9772,1.2924,-1.826;-1.1646,-1.2086,-.3355;2.1316,.2515,-.1148;3.3662,-.2845,-.2492;-2.9309,2.4126,-.0923;1.3915,2.0826,-1.3619;-7.867,-1.1729,.6842;-2.5653,-1.1648,-.1418;-3.2117,-2.3724,.1912;-3.2928,.0313,-.2814;1.1592,-.705,-.0414;-4.5886,-2.3583,.3914;-.2616,-.3501,.2121;-4.6665,.0252,-.0541;-5.3152,-1.1672,.2807;-2.4306,-3.6507,.3449;-2.6525,1.2975,-.7929;1.7986,-1.9297,-.1095;1.9561,1.6648,-.2387;3.1593,-1.5914,-.2321;2.3614,2.525,.7819;2.1828,3.8927,.6048;-6.7252,-1.1705,.5024;1.2009,3.3948,-1.5237;1.5912,4.3343,-.5732;-2.3286,3.6987,-.4143;-.7998,-1.9971,-.8547;-5.1007,-3.277,.6508;-5.2382,.9373,-.1696;-1.6204,-3.5307,1.0703;-3.0784,-4.4606,.6821;-1.9773,-3.9587,-.6044;1.3582,-2.9106,-.0404;-3.3498,2.3033,.8207;2.4877,4.5878,1.3768;.7211,3.7002,-2.4467;1.4276,5.3908,-.7463;-2.362,3.8651,-1.4912;-1.2867,3.7395,-.085;-2.8945,4.4852,.0854; 0.1817793 0.0822423 0.0617426 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= 756 RedAO= T EigKep= 1.41D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.66D-07 NBFU= 751 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= 762 762 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18201357669 -4246.18201357697 -0.000000000286 -4246.18201358 2 4.237033790576e+03 -1.670631100318e+04 4.904593083585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414324350 LenY= 1413704194 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. PT2089S 2024-08-23T02:53:03.000 -482.84574 -101.57076 -62.49849 -56.31896 -56.31491 -56.31481 -19.12027 -19.10066 -14.42185 -14.37117 -14.36378 -14.34490 -14.33872 -14.32723 -10.31213 -10.28736 -10.27706 -10.26361 -10.26207 -10.24868 -10.24512 -10.22898 -10.22762 -10.22427 -10.21235 -10.21168 -10.21013 -10.20668 -10.20299 -10.19990 -10.19986 -10.19584 -10.17462 -9.48537 -8.70817 -7.25014 -7.24018 -7.23966 -6.53997 -6.52644 -6.52620 -2.65085 -2.64694 -2.64677 -2.63602 -2.63602 -1.09443 -1.07152 -1.04937 -0.98391 -0.96824 -0.93221 -0.92963 -0.89604 -0.88737 -0.88112 -0.83165 -0.81760 -0.80631 -0.80077 -0.79508 -0.75335 -0.72363 -0.70700 -0.69652 -0.67163 -0.65278 -0.64339 -0.63941 -0.61722 -0.59781 -0.58917 -0.58456 -0.56271 -0.54072 -0.53245 -0.51967 -0.51352 -0.50910 -0.49819 -0.47607 -0.47467 -0.47169 -0.46277 -0.45848 -0.45060 -0.44617 -0.44058 -0.43812 -0.43054 -0.42807 -0.42484 -0.42193 -0.41841 -0.40771 -0.40559 -0.39528 -0.39385 -0.39005 -0.38361 -0.38109 -0.36928 -0.35875 -0.35373 -0.34540 -0.33866 -0.33074 -0.31917 -0.30997 -0.30844 -0.30013 -0.29385 -0.28467 -0.28150 -0.27516 -0.27144 -0.26549 -0.26234 -0.25643 -0.07678 -0.05856 -0.05070 -0.04289 -0.03906 -0.02026 -0.00396 -0.00130 0.00372 0.00612 0.00924 0.01088 0.01737 0.02054 0.02241 0.02608 0.03098 0.03712 0.03886 0.04203 0.04489 0.04590 0.04976 0.05248 0.05364 0.05559 0.05743 0.06064 0.06372 0.06854 0.07023 0.07342 0.07553 0.07721 0.08283 0.08616 0.08960 0.09319 0.09468 0.09977 0.10238 0.10550 0.10869 0.10979 0.11271 0.11723 0.11923 0.12248 0.12729 0.12883 0.13105 0.13444 0.13637 0.13893 0.14074 0.14375 0.14564 0.14743 0.15344 0.15524 0.15658 0.16298 0.16535 0.16842 0.17032 0.17217 0.17381 0.17619 0.17847 0.17947 0.18282 0.18494 0.18599 0.18715 0.19052 0.19283 0.19601 0.19887 0.20167 0.20287 0.20555 0.20772 0.20954 0.21421 0.21795 0.21928 0.22319 0.22448 0.22717 0.22902 0.23209 0.23361 0.23494 0.23746 0.23953 0.24236 0.24641 0.24778 0.25003 0.25211 0.25275 0.25527 0.25708 0.25834 0.26189 0.26577 0.26913 0.27135 0.27203 0.27401 0.27595 0.27841 0.27953 0.28781 0.29152 0.29171 0.29343 0.29676 0.29867 0.29961 0.30118 0.30622 0.30883 0.30961 0.31188 0.31505 0.31706 0.31946 0.32484 0.32859 0.33109 0.33313 0.33568 0.33982 0.34775 0.34808 0.35663 0.35781 0.35977 0.36374 0.37147 0.37508 0.37802 0.37934 0.38661 0.38756 0.39368 0.39782 0.40479 0.41090 0.41428 0.42279 0.42351 0.42776 0.43719 0.43902 0.44383 0.44622 0.45244 0.45877 0.45962 0.46992 0.47401 0.47966 0.48604 0.48710 0.49115 0.49771 0.50419 0.51606 0.52009 0.52325 0.52755 0.53450 0.54595 0.54624 0.55266 0.55715 0.56182 0.56314 0.57197 0.57760 0.58304 0.58639 0.58987 0.59655 0.60148 0.60362 0.61492 0.61949 0.62107 0.62201 0.62917 0.63496 0.63881 0.64511 0.64755 0.64947 0.65105 0.65309 0.65826 0.66571 0.67427 0.67652 0.67942 0.68173 0.68412 0.68657 0.69087 0.69246 0.69658 0.69909 0.70309 0.70608 0.71398 0.71866 0.71965 0.72518 0.72785 0.73202 0.74200 0.74246 0.74357 0.75143 0.75863 0.76484 0.76679 0.77094 0.77600 0.78242 0.78998 0.79428 0.79816 0.80212 0.81313 0.81760 0.82468 0.82726 0.83687 0.84439 0.84909 0.85030 0.85636 0.86339 0.87303 0.88167 0.88521 0.88858 0.89165 0.89358 0.90072 0.90643 0.91071 0.91431 0.92012 0.92742 0.93087 0.93715 0.93903 0.94400 0.95124 0.95308 0.95435 0.96342 0.97230 0.97361 0.97938 0.98849 0.99112 0.99468 1.00089 1.00694 1.01557 1.01668 1.02589 1.03039 1.03386 1.04155 1.04814 1.06010 1.06549 1.06883 1.07573 1.08157 1.09175 1.09663 1.09909 1.10783 1.11973 1.12403 1.12829 1.13944 1.14988 1.15456 1.17070 1.17452 1.18045 1.18452 1.20303 1.21073 1.22006 1.23311 1.24201 1.24874 1.26274 1.27366 1.27832 1.29205 1.30064 1.31034 1.31658 1.31805 1.32077 1.32984 1.34444 1.34527 1.34999 1.36458 1.37545 1.38070 1.39341 1.39936 1.42663 1.43097 1.44684 1.45449 1.46880 1.47324 1.48497 1.49110 1.49747 1.50825 1.51725 1.52385 1.52578 1.53376 1.54117 1.54549 1.55987 1.56437 1.56879 1.57874 1.58418 1.58478 1.59407 1.59975 1.61043 1.61187 1.62208 1.63094 1.63353 1.63923 1.65621 1.66446 1.67100 1.67625 1.68670 1.69415 1.70139 1.70903 1.71548 1.72465 1.73454 1.74086 1.74730 1.75894 1.76403 1.76759 1.77390 1.78116 1.78423 1.79583 1.79961 1.81025 1.82166 1.83076 1.83492 1.84863 1.85731 1.87313 1.88109 1.88574 1.89685 1.91232 1.91556 1.91798 1.92934 1.93271 1.94770 1.95228 1.95637 1.96171 1.97691 1.98083 1.98909 1.99348 1.99513 2.00538 2.01807 2.02120 2.03157 2.05095 2.05795 2.06243 2.07222 2.07708 2.08248 2.09298 2.09467 2.10290 2.10942 2.12189 2.12965 2.14963 2.15390 2.16197 2.17150 2.18632 2.20817 2.21681 2.22505 2.23817 2.24866 2.26792 2.28488 2.29150 2.29660 2.31868 2.33614 2.34789 2.35521 2.36243 2.37083 2.39008 2.39833 2.41251 2.41690 2.43407 2.44239 2.45314 2.46340 2.47469 2.48048 2.49279 2.50015 2.50664 2.52897 2.53534 2.54898 2.55902 2.56609 2.56731 2.57364 2.58768 2.60398 2.61253 2.62402 2.62984 2.63272 2.64238 2.65130 2.67050 2.68306 2.68934 2.70299 2.71685 2.72797 2.73205 2.74865 2.75059 2.76170 2.76706 2.76989 2.77843 2.77925 2.78978 2.80274 2.82321 2.82461 2.83299 2.83923 2.84572 2.85652 2.86031 2.86962 2.87659 2.87778 2.88912 2.90174 2.90560 2.90823 2.92441 2.93290 2.95889 2.96590 2.96912 2.97267 2.98212 2.99358 3.00293 3.00462 3.00932 3.02781 3.03576 3.03858 3.04408 3.04784 3.06021 3.06791 3.08391 3.10544 3.11538 3.13068 3.15526 3.19874 3.20408 3.21172 3.22538 3.23469 3.24076 3.26486 3.31102 3.33017 3.33521 3.35622 3.36710 3.37796 3.39481 3.40284 3.43279 3.44832 3.45453 3.49547 3.50731 3.52418 3.58210 3.60828 3.62188 3.64924 3.65639 3.67842 3.69714 3.74060 3.76665 3.79410 3.79927 3.82856 3.83851 3.84375 3.88562 3.94247 3.97397 3.97564 3.98470 4.00217 4.00694 4.01295 4.02526 4.02896 4.03752 4.04616 4.05577 4.10169 4.12325 4.13984 4.15287 4.22409 4.23146 4.28463 4.30131 4.34944 4.37249 4.38826 4.49855 4.57344 4.60169 4.61298 4.83284 4.84708 4.86279 4.96566 5.03367 5.10171 5.15938 5.22570 5.26053 5.26526 5.35617 5.41583 5.81967 5.84531 6.75923 7.55216 7.61147 7.75075 9.82800 23.56748 23.61968 23.71525 23.86987 23.89034 23.90696 23.91295 23.92496 23.93158 23.95394 23.96784 23.98522 24.01675 24.02976 24.07795 24.12172 24.12961 24.13902 24.45948 25.91248 26.25913 26.74562 35.53392 35.55528 35.61332 35.65384 35.68245 35.88793 48.01108 50.03675 50.04312 215.83091 289.74894 289.80688 289.969691020 .82283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.042762 0.308316 -0.215420 -0.335612 0.058470 0.597872 0.086552 -0.084451 -0.016847 -0.288732 0.106975 0.215871 0.075309 0.047114 -0.690312 -0.151974 0.098311 1.484025 -0.561738 -0.258255 -0.264459 -1.913954 -0.444545 1.307816 -0.461791 -1.067313 -0.176268 0.026928 -0.294691 0.332436 0.173112 0.186783 0.188187 0.173927 0.191033 0.199037 0.305253 0.197863 0.182489 0.180922 0.177847 0.198165 0.168507 -0.00000 0.3431 1.3572 1.7279 2.2237 -259.1134 -127.2897 -198.2542 0.5188 1.2861 2.8901 -64.2276 67.5960 -3.3684 0.5188 1.2861 2.8901 697.3025 55.9992 8.4835 28.0633 78.5700 -37.7176 70.1506 -22.1010 -5.2586 -11.9764 -19408.5281 -4755.7634 -1101.0291 -1302.0153 524.3868 -183.6834 -5.7056 -18.4747 42.5988 -2924.3185 -2502.8248 -1115.2169 108.4735 -27.5448 -140.1021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Cyantraniliprole CONF82 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.1820136 RMSD=1.636e-09 Dipole=-0.0443884,-0.7540245,0.4414818 Quadrupole=-25.9602578,-0.4186017,26.3788595,2.2786628,-39.9241812,-11.2981719 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 5.184356562 0.9637505139 -0.1600296876 0 1.9460286118 -2.5161607101 2.823221837 0 -0.782975 -1.1202804598 0.1520035123 0 -2.6805682464 1.3613862628 0.3901953265 0 -0.6099115265 0.3699451996 -1.5761524073 0 1.6193053336 0.0704332538 1.2499733423 0 2.9324882111 0.3591203761 1.397174218 0 -3.816195157 -0.5868356242 0.6813781787 0 -0.0436601789 0.9420771403 2.6395019833 0 -6.3587624765 -0.9851069249 -4.9044133073 0 -1.8307849697 0.0995852774 -2.2377343396 0 -1.7892512958 -0.0523808929 -3.6384674959 0 -3.044094479 -0.0075396626 -1.5335413802 0 1.2251205925 0.113554928 -0.0572661576 0 -2.9745838632 -0.322863251 -4.3151809043 0 -0.1510975402 -0.2705105997 -0.4663579423 0 -4.2136889568 -0.300971062 -2.2296051497 0 -4.181021607 -0.4574774994 -3.6185414883 0 -0.4888725023 0.0579210792 -4.3899404077 0 -3.1412969573 0.3095389882 -0.0622020739 0 2.3480756734 0.4253806073 -0.8023082905 0 0.7893616011 -0.0612014244 2.4063711456 0 3.3645401586 0.5577002127 0.162332021 0 0.8725997914 -1.192952916 3.2176556935 0 0.0544860628 -1.2645586111 4.3398666635 0 -5.38445382 -0.747777843 -4.329054829 0 -0.8444337976 0.8644225416 3.7058589293 0 -0.8202562173 -0.212886161 4.5875174999 0 -3.9317008842 -0.4616004626 2.1275668037 0 0.0111828764 1.0358805852 -2.0179534029 0 -2.9599271902 -0.4454910041 -5.391484516 0 -5.1548243486 -0.3746740142 -1.6996163852 0 0.2566960205 -0.6345004622 -3.9877554798 0 -0.6337735585 -0.1671409039 -5.4471294975 0 -0.0699311688 1.0682668735 -4.3178013546 0 2.4300906959 0.5043808794 -1.8736939016 0 -4.0146049782 -1.4875621345 0.2686478435 0 0.0952550098 -2.1284245264 4.9912646925 0 -1.5251031539 1.6946713609 3.8568255205 0 -1.4793301138 -0.2338385905 5.4466888847 0 -4.1766136998 0.5671691724 2.3926682988 0 -2.9971147334 -0.7387525312 2.6230330048 0 -4.7302821355 -1.1183733956 2.4732030786 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H14BrClN6O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1844,.9638,-.16;1.946,-2.5162,2.8232;-.783,-1.1203,.152;-2.6806,1.3614,.3902;-.6099,.3699,-1.5762;1.6193,.0704,1.25;2.9325,.3591,1.3972;-3.8162,-.5868,.6814;-.0437,.9421,2.6395;-6.3588,-.9851,-4.9044;-1.8308,.0996,-2.2377;-1.7893,-.0524,-3.6385;-3.0441,-.0075,-1.5335;1.2251,.1136,-.0573;-2.9746,-.3229,-4.3152;-.1511,-.2705,-.4664;-4.2137,-.301,-2.2296;-4.181,-.4575,-3.6185;-.4889,.0579,-4.3899;-3.1413,.3095,-.0622;2.3481,.4254,-.8023;.7894,-.0612,2.4064;3.3645,.5577,.1623;.8726,-1.193,3.2177;.0545,-1.2646,4.3399;-5.3845,-.7478,-4.3291;-.8444,.8644,3.7059;-.8203,-.2129,4.5875;-3.9317,-.4616,2.1276;.0112,1.0359,-2.018;-2.9599,-.4455,-5.3915;-5.1548,-.3747,-1.6996;.2567,-.6345,-3.9878;-.6338,-.1671,-5.4471;-.0699,1.0683,-4.3178;2.4301,.5044,-1.8737;-4.0146,-1.4876,.2686;.0953,-2.1284,4.9913;-1.5251,1.6947,3.8568;-1.4793,-.2338,5.4467;-4.1766,.5672,2.3927;-2.9971,-.7388,2.623;-4.7303,-1.1184,2.4732; 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 Cyantraniliprole CONF82 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 787 A 756 A 756 1231 787 119 119 3318.5550496604 43 43 43 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 -0.0541393891 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.612160 0.000000 6.328475 4.065876 0.000000 7.894169 6.508486 3.133092 0.000000 5.994293 5.849524 2.288503 3.022763 0.000000 3.936460 3.045050 2.897290 4.571071 3.611939 0.000000 2.803814 3.357671 4.188525 5.790073 4.624866 1.352574 0.000000 9.171816 6.443059 3.124936 2.273764 4.036351 5.504541 6.852147 0.000000 5.930431 3.993998 3.314748 3.491201 4.291820 2.335810 3.277297 4.517061 0.000000 12.631343 11.446835 7.528282 6.860614 6.779585 10.131150 11.306825 6.150149 10.025229 0.000000 7.367214 6.835183 2.880421 3.036493 1.414679 4.905923 5.997390 3.596421 5.262228 5.365661 0.000000 7.858960 7.859768 4.064563 4.361572 2.412954 5.960721 6.915334 4.801584 6.591581 4.832497 1.409565 0.000000 8.398651 7.083494 3.031817 2.388906 2.463647 5.431513 6.666564 2.416111 5.226726 4.827571 1.406941 2.450991 0.000000 4.050795 3.966399 2.366134 4.124525 2.395849 1.366059 2.256281 5.143054 3.093350 9.067369 3.754090 4.683906 4.518877 0.000000 9.246024 8.943141 5.039321 5.006367 3.684282 7.226994 8.245581 5.073815 7.652320 3.498346 2.408843 1.391444 2.800318 5.996484 0.000000 5.484916 4.501357 1.226274 3.129695 1.361006 2.489249 3.657552 3.853609 3.335907 7.664339 2.469027 3.576787 3.094748 1.486216 4.773704 0.000000 9.705974 8.269235 4.255952 3.460816 3.723485 6.802149 8.040964 2.951871 6.530124 3.496281 2.416349 2.815065 1.392321 5.871247 2.426002 4.428839 0.000000 10.084220 9.125527 5.118890 4.650763 4.196285 7.591108 8.742211 4.317307 7.631489 2.583489 2.782186 2.425915 2.417079 6.498856 1.399614 5.119717 1.398108 0.000000 7.134297 8.036439 4.701480 5.417772 2.833622 6.021063 6.729571 6.099595 7.098803 5.983995 2.536623 1.505943 3.833074 4.659714 2.515819 3.951767 4.320892 3.806922 0.000000 8.351890 6.495470 2.766216 1.234227 2.950188 4.943916 6.246848 1.346063 4.158685 5.956106 2.548424 3.840402 1.508253 4.370816 4.302970 3.072636 2.494070 3.783767 5.082124 0.000000 2.957508 4.686019 3.619842 5.252183 3.058038 2.206571 2.276763 6.420603 4.222965 9.727578 4.430515 5.038802 5.458720 1.383239 6.421125 2.615912 6.754370 7.165174 4.588508 5.540252 0.000000 5.191620 2.745627 2.945516 4.257832 4.243153 1.429472 2.405855 4.946013 1.324705 10.266297 5.334673 6.571864 5.497379 2.507974 7.708114 3.029991 6.824975 7.820570 6.916496 4.656327 3.600274 0.000000 1.892228 4.305941 4.474104 6.102554 4.342102 2.113347 1.323230 7.289879 4.230833 11.072253 5.741219 6.432717 6.653276 2.196043 7.810762 3.666182 7.993012 8.500652 5.985128 6.514439 1.407565 3.471354 0.000000 5.886542 1.748916 3.484886 5.210008 5.255577 2.454687 3.156933 5.365154 2.394190 10.876755 6.224165 7.442633 6.270532 3.543494 8.503029 3.933295 7.505905 8.533089 7.829036 5.396880 4.577788 1.394981 4.313879 0.000000 7.178440 2.728489 4.273214 5.475035 6.173517 3.711914 4.424779 5.368987 2.787492 11.254535 6.977103 8.277835 6.758566 4.754404 9.218021 4.912249 7.893274 9.051363 8.846113 5.662952 5.878640 2.393014 5.632840 1.390610 0.000000 11.489554 10.393181 6.433681 5.833600 5.623525 8.991533 10.158073 5.252597 8.940943 1.156131 4.209538 3.726388 3.720232 7.916852 2.447084 6.521980 2.444998 1.427359 4.961812 4.935150 8.579409 9.162606 9.920772 9.813345 10.246918 0.000000 7.162491 4.471473 4.070960 3.822563 5.310287 3.568165 4.455389 4.481629 1.335809 10.390638 6.073234 7.461390 5.748925 4.359813 8.383571 4.379062 6.923854 8.156413 8.143638 4.447669 5.541520 2.283580 5.510547 2.723847 2.396369 9.368608 0.000000 7.744614 4.008758 4.527531 4.853515 6.194737 4.143782 4.958687 4.936944 2.394119 11.016720 6.906726 8.284416 6.515749 5.085680 9.160309 5.098309 7.615531 8.870962 8.987653 5.223031 6.284579 2.715010 6.139103 2.388056 1.390151 10.031115 1.392300 0.000000 9.506168 6.265210 3.775074 2.811952 5.044134 5.645078 6.951557 1.456189 4.165243 7.457441 4.876949 6.164795 3.794434 5.630018 6.514930 4.588891 4.369241 5.751516 7.389240 2.452444 6.986165 4.746207 7.624713 4.980409 4.629114 6.624225 3.712218 3.974205 0.000000 5.497164 6.308534 3.160448 3.626384 1.012135 3.767956 4.544791 4.956654 4.658723 7.279577 2.077931 2.655549 3.264675 2.483671 4.004777 2.034807 4.436385 4.729332 2.613959 3.780300 2.703992 4.624262 4.028313 5.755114 6.761344 6.134780 5.789949 6.773696 5.913892 0.000000 9.781791 9.789662 5.993723 6.063882 4.554588 8.083595 9.025178 6.134561 8.656021 3.475702 3.393849 2.144315 3.883634 6.803017 1.083366 5.672479 3.404451 2.152799 2.713416 5.385556 7.070633 8.660912 8.476447 9.453267 10.220409 2.664294 9.431482 10.208466 7.581605 4.733146 0.000000 10.538518 8.687010 4.805985 3.674665 4.607161 7.401826 8.690983 2.739722 6.832699 3.477473 3.400549 3.897448 2.148848 6.606011 3.405482 5.154518 1.082615 2.153467 5.403340 2.683946 7.598602 7.231234 8.770162 7.821700 8.025221 2.665686 7.023816 7.638240 4.018821 5.364572 4.295635 0.000000 6.441097 7.265253 4.295870 5.637157 2.752408 5.457787 6.094638 6.196089 6.818823 6.687860 2.821176 2.155636 4.160705 4.116574 3.262743 3.563569 4.815255 4.456567 1.094108 5.277076 3.955286 6.441837 5.320081 7.253217 8.353871 5.652600 7.915236 8.652912 7.414157 2.594334 3.514661 5.881126 0.000000 7.942479 8.976190 5.681639 6.371823 3.908132 7.069936 7.735610 6.918277 8.183655 5.808537 3.435724 2.149315 4.599053 5.708319 2.604794 5.005172 4.815202 4.001375 1.090549 5.959223 5.551295 7.982106 6.926613 8.854375 9.872351 4.914895 9.213343 10.036484 8.266744 3.690864 2.343409 5.875953 1.772324 0.000000 6.701159 8.240536 5.027656 5.391343 2.880255 5.903330 6.494487 6.462635 6.958497 6.641525 2.892340 2.161807 4.213681 4.554206 3.220599 4.078300 4.837986 4.440487 1.096136 5.302743 4.314945 6.872305 5.668145 7.923673 8.967317 5.616253 8.063531 9.028236 7.667890 2.301506 3.434579 5.898568 1.764945 1.766220 0.000000 3.276224 5.605266 4.131194 5.654952 3.057485 3.256222 3.312413 6.836317 5.165265 9.415295 4.295515 4.607305 5.508581 2.214522 5.987963 3.040326 6.701871 6.904815 3.879584 5.861726 1.077420 4.618531 2.240857 5.588252 6.883384 8.286363 6.479471 7.268183 7.577308 2.480810 6.506105 7.637668 3.238819 4.754750 3.541432 0.000000 9.529617 6.566050 3.254525 3.148164 4.294829 5.927166 7.276394 1.010456 5.224222 5.701587 3.683756 4.719904 2.525914 5.488581 4.842484 4.116812 2.772887 4.024799 6.043323 2.025266 6.729785 5.448161 7.658080 5.715611 5.760387 4.854136 5.234142 5.520987 2.124865 5.272881 5.851099 2.532328 6.090049 6.770793 6.567209 7.077540 0.000000 7.873775 2.876823 5.020567 6.407325 7.061875 4.599453 5.211071 6.020885 3.870151 11.869539 7.805901 9.073786 7.544983 5.638327 9.964632 5.770457 8.605088 9.757426 9.650302 6.477381 6.720313 3.381844 6.420443 2.150595 1.082703 10.899622 3.390047 2.161125 5.214925 7.690841 10.952985 8.683713 9.103882 10.646041 9.844025 7.714323 6.293232 0.000000 7.854058 5.554116 4.711732 3.669292 5.666544 4.395581 5.263431 4.531870 2.059842 10.358802 6.307250 7.700739 5.853282 5.038231 8.541260 4.943657 6.946634 8.219900 8.471238 4.459759 6.190326 3.247099 6.233025 3.807347 3.389022 9.373835 1.084165 2.160902 3.664909 6.107963 9.600534 6.952058 8.374802 9.530183 8.326730 7.063937 5.403633 4.304483 0.000000 8.790576 4.881051 5.413352 5.436529 7.102165 5.225566 6.017833 5.319185 3.365148 11.468155 7.699679 9.092252 7.157046 6.142333 9.876123 6.060501 8.149032 9.461900 9.890673 5.779729 7.357552 3.797407 7.212076 3.379358 2.154073 10.539416 2.154010 1.083048 4.133106 7.717169 10.940885 8.037336 9.601201 10.926788 9.951239 8.331659 5.900131 2.505232 2.499782 0.000000 9.710886 6.868701 4.402823 2.622753 5.339644 5.928337 7.181478 2.095267 4.157257 7.772949 5.211734 6.515976 4.126501 5.948670 6.872574 5.008045 4.703239 6.097915 7.737089 2.676685 7.266330 5.005592 7.864063 5.410470 5.004899 6.954820 3.593919 4.085460 1.090242 6.100075 7.943478 4.311700 7.861810 8.634429 7.883295 7.864752 2.959667 5.680475 3.231954 4.152589 0.000000 8.807975 5.256798 3.339755 3.081615 4.955916 4.883790 6.153718 2.112817 3.398287 8.247655 5.068550 6.413769 4.220662 5.073234 6.950704 4.226512 5.021932 6.359088 7.490512 2.886207 6.454396 3.852716 6.943090 3.941391 3.540658 7.350578 2.894256 2.979001 1.093504 5.808436 8.019967 4.844952 7.368899 8.428502 7.746541 7.156849 2.671915 4.135512 3.100099 3.245249 1.774744 0.000000 10.467531 6.830040 4.579214 3.832683 5.965721 6.574710 7.877746 2.080559 5.122259 7.556384 5.664224 6.865750 4.486779 6.586937 7.056732 5.507161 4.801189 6.152058 8.153279 3.315432 7.950805 5.620369 8.583443 5.652615 5.138075 6.843683 4.533292 4.536357 1.090205 6.876975 8.089514 4.259783 8.176067 8.967602 8.521620 8.532279 2.347032 5.535941 4.483392 4.493630 1.775975 1.780570 0.000000 C19H14BrClN6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 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0.1817793 0.0822423 0.0617426 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= 756 RedAO= T EigKep= 1.41D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.66D-07 NBFU= 751 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= 762 762 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18201357668 -4246.18201357672 -0.000000000035 -4246.18201358 2 4.237033790576e+03 -1.670631100318e+04 4.904593083585e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414324350 LenY= 1413704194 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 4.2952 288.66 0.5458 0.000 116 120 0.12881 119 120 0.66728 119 123 -0.10485 -4246.02416922 2 Singlet-A 4.4047 281.48 0.0188 0.000 116 120 -0.10313 117 120 0.43933 118 120 0.51958 3 Singlet-A 4.5267 273.90 0.0547 0.000 114 120 -0.19832 115 120 -0.19296 116 120 0.56370 118 120 0.15277 119 120 -0.12230 119 123 -0.12373 4 Singlet-A 4.5606 271.86 0.0312 0.000 117 120 0.51090 118 120 -0.42443 118 121 0.11807 5 Singlet-A 4.6349 267.50 0.0337 0.000 111 120 -0.10376 114 120 0.39782 115 120 0.39284 116 120 0.21991 119 123 -0.24182 119 124 -0.10297 6 Singlet-A 4.8026 258.16 0.0034 0.000 111 120 0.18874 114 120 0.41406 115 120 -0.40904 119 123 -0.17286 7 Singlet-A 4.8509 255.59 0.0745 0.000 118 121 0.60966 119 121 -0.25756 8 Singlet-A 4.8893 253.58 0.0245 0.000 117 121 -0.10224 118 121 0.24418 119 121 0.61862 9 Singlet-A 4.9748 249.22 0.0090 0.000 112 121 -0.11704 117 121 0.66929 10 Singlet-A 5.0312 246.43 0.0125 0.000 109 120 0.11505 111 120 -0.26941 113 120 0.48031 114 120 0.10717 115 120 -0.24615 PT75903.900S 2024-08-23T05:35:17.000 -482.84574 -101.57076 -62.49849 -56.31896 -56.31491 -56.31481 -19.12027 -19.10066 -14.42185 -14.37117 -14.36378 -14.34490 -14.33872 -14.32723 -10.31213 -10.28736 -10.27706 -10.26361 -10.26207 -10.24868 -10.24512 -10.22898 -10.22762 -10.22427 -10.21235 -10.21168 -10.21013 -10.20668 -10.20299 -10.19990 -10.19986 -10.19584 -10.17462 -9.48537 -8.70817 -7.25014 -7.24018 -7.23966 -6.53997 -6.52644 -6.52620 -2.65085 -2.64694 -2.64677 -2.63602 -2.63602 -1.09443 -1.07152 -1.04937 -0.98391 -0.96824 -0.93221 -0.92963 -0.89604 -0.88737 -0.88112 -0.83165 -0.81760 -0.80631 -0.80077 -0.79508 -0.75335 -0.72363 -0.70700 -0.69652 -0.67163 -0.65278 -0.64339 -0.63941 -0.61722 -0.59781 -0.58917 -0.58456 -0.56271 -0.54072 -0.53245 -0.51967 -0.51352 -0.50910 -0.49819 -0.47607 -0.47467 -0.47169 -0.46277 -0.45848 -0.45060 -0.44617 -0.44058 -0.43812 -0.43054 -0.42807 -0.42484 -0.42193 -0.41841 -0.40771 -0.40559 -0.39528 -0.39385 -0.39005 -0.38361 -0.38109 -0.36928 -0.35875 -0.35373 -0.34540 -0.33866 -0.33074 -0.31917 -0.30997 -0.30844 -0.30013 -0.29385 -0.28467 -0.28150 -0.27516 -0.27144 -0.26549 -0.26234 -0.25643 -0.07678 -0.05856 -0.05070 -0.04289 -0.03906 -0.02026 -0.00396 -0.00130 0.00372 0.00612 0.00924 0.01088 0.01737 0.02054 0.02241 0.02608 0.03098 0.03712 0.03886 0.04203 0.04489 0.04590 0.04976 0.05248 0.05364 0.05559 0.05743 0.06064 0.06372 0.06854 0.07023 0.07342 0.07553 0.07721 0.08283 0.08616 0.08960 0.09319 0.09468 0.09977 0.10238 0.10550 0.10869 0.10979 0.11271 0.11723 0.11923 0.12248 0.12729 0.12883 0.13105 0.13444 0.13637 0.13893 0.14074 0.14375 0.14564 0.14743 0.15344 0.15524 0.15658 0.16298 0.16535 0.16842 0.17032 0.17217 0.17381 0.17619 0.17847 0.17947 0.18282 0.18494 0.18599 0.18715 0.19052 0.19283 0.19601 0.19887 0.20167 0.20287 0.20555 0.20772 0.20954 0.21421 0.21795 0.21928 0.22319 0.22448 0.22717 0.22902 0.23209 0.23361 0.23494 0.23746 0.23953 0.24236 0.24641 0.24778 0.25003 0.25211 0.25275 0.25527 0.25708 0.25834 0.26189 0.26577 0.26913 0.27135 0.27203 0.27401 0.27595 0.27841 0.27953 0.28781 0.29152 0.29171 0.29343 0.29676 0.29867 0.29961 0.30118 0.30622 0.30883 0.30961 0.31188 0.31505 0.31706 0.31946 0.32484 0.32859 0.33109 0.33313 0.33568 0.33982 0.34775 0.34808 0.35663 0.35781 0.35977 0.36374 0.37147 0.37508 0.37802 0.37934 0.38661 0.38756 0.39368 0.39782 0.40479 0.41090 0.41428 0.42279 0.42351 0.42776 0.43719 0.43902 0.44383 0.44622 0.45244 0.45877 0.45962 0.46992 0.47401 0.47966 0.48604 0.48710 0.49115 0.49771 0.50419 0.51606 0.52009 0.52325 0.52755 0.53450 0.54595 0.54624 0.55266 0.55715 0.56182 0.56314 0.57197 0.57760 0.58304 0.58639 0.58987 0.59655 0.60148 0.60362 0.61492 0.61949 0.62107 0.62201 0.62917 0.63496 0.63881 0.64511 0.64755 0.64947 0.65105 0.65309 0.65826 0.66571 0.67427 0.67652 0.67942 0.68173 0.68412 0.68657 0.69087 0.69246 0.69658 0.69909 0.70309 0.70608 0.71398 0.71866 0.71965 0.72518 0.72785 0.73202 0.74200 0.74246 0.74357 0.75143 0.75863 0.76484 0.76679 0.77094 0.77600 0.78242 0.78998 0.79428 0.79816 0.80212 0.81313 0.81760 0.82468 0.82726 0.83687 0.84439 0.84909 0.85030 0.85636 0.86339 0.87303 0.88167 0.88521 0.88858 0.89165 0.89358 0.90072 0.90643 0.91071 0.91431 0.92012 0.92742 0.93087 0.93715 0.93903 0.94400 0.95124 0.95308 0.95435 0.96342 0.97230 0.97361 0.97938 0.98849 0.99112 0.99468 1.00089 1.00694 1.01557 1.01668 1.02589 1.03039 1.03386 1.04155 1.04814 1.06010 1.06549 1.06883 1.07573 1.08157 1.09175 1.09663 1.09909 1.10783 1.11973 1.12403 1.12829 1.13944 1.14988 1.15456 1.17070 1.17452 1.18045 1.18452 1.20303 1.21073 1.22006 1.23311 1.24201 1.24874 1.26274 1.27366 1.27832 1.29205 1.30064 1.31034 1.31658 1.31805 1.32077 1.32984 1.34444 1.34527 1.34999 1.36458 1.37545 1.38070 1.39341 1.39936 1.42663 1.43097 1.44684 1.45449 1.46880 1.47324 1.48497 1.49110 1.49747 1.50825 1.51725 1.52385 1.52578 1.53376 1.54117 1.54549 1.55987 1.56437 1.56879 1.57874 1.58418 1.58478 1.59407 1.59975 1.61043 1.61187 1.62208 1.63094 1.63353 1.63923 1.65621 1.66446 1.67100 1.67625 1.68670 1.69415 1.70139 1.70903 1.71548 1.72465 1.73454 1.74086 1.74730 1.75894 1.76403 1.76759 1.77390 1.78116 1.78423 1.79583 1.79961 1.81025 1.82166 1.83076 1.83492 1.84863 1.85731 1.87313 1.88109 1.88574 1.89685 1.91232 1.91556 1.91798 1.92934 1.93271 1.94770 1.95228 1.95637 1.96171 1.97691 1.98083 1.98909 1.99348 1.99513 2.00538 2.01807 2.02120 2.03157 2.05095 2.05795 2.06243 2.07222 2.07708 2.08248 2.09298 2.09467 2.10290 2.10942 2.12189 2.12965 2.14963 2.15390 2.16197 2.17150 2.18632 2.20817 2.21681 2.22505 2.23817 2.24866 2.26792 2.28488 2.29150 2.29660 2.31868 2.33614 2.34789 2.35521 2.36243 2.37083 2.39008 2.39833 2.41251 2.41690 2.43407 2.44239 2.45314 2.46340 2.47469 2.48048 2.49279 2.50015 2.50664 2.52897 2.53534 2.54898 2.55902 2.56609 2.56731 2.57364 2.58768 2.60398 2.61253 2.62402 2.62984 2.63272 2.64238 2.65130 2.67050 2.68306 2.68934 2.70299 2.71685 2.72797 2.73205 2.74865 2.75059 2.76170 2.76706 2.76989 2.77843 2.77925 2.78978 2.80274 2.82321 2.82461 2.83299 2.83923 2.84572 2.85652 2.86031 2.86962 2.87659 2.87778 2.88912 2.90174 2.90560 2.90823 2.92441 2.93290 2.95889 2.96590 2.96912 2.97267 2.98212 2.99358 3.00293 3.00462 3.00932 3.02781 3.03576 3.03858 3.04408 3.04784 3.06021 3.06791 3.08391 3.10544 3.11538 3.13068 3.15526 3.19874 3.20408 3.21172 3.22538 3.23469 3.24076 3.26486 3.31102 3.33017 3.33521 3.35622 3.36710 3.37796 3.39481 3.40284 3.43279 3.44832 3.45453 3.49547 3.50731 3.52418 3.58210 3.60828 3.62188 3.64924 3.65639 3.67842 3.69714 3.74060 3.76665 3.79410 3.79927 3.82856 3.83851 3.84375 3.88562 3.94247 3.97397 3.97564 3.98470 4.00217 4.00694 4.01295 4.02526 4.02896 4.03752 4.04616 4.05577 4.10169 4.12325 4.13984 4.15287 4.22409 4.23146 4.28463 4.30131 4.34944 4.37249 4.38826 4.49855 4.57344 4.60169 4.61298 4.83284 4.84708 4.86279 4.96566 5.03367 5.10171 5.15938 5.22570 5.26053 5.26526 5.35617 5.41583 5.81967 5.84531 6.75923 7.55216 7.61147 7.75075 9.82800 23.56748 23.61968 23.71525 23.86987 23.89034 23.90696 23.91295 23.92496 23.93158 23.95394 23.96784 23.98522 24.01675 24.02976 24.07795 24.12172 24.12961 24.13902 24.45948 25.91248 26.25913 26.74562 35.53392 35.55528 35.61332 35.65384 35.68245 35.88793 48.01108 50.03675 50.04312 215.83091 289.74894 289.80688 289.969691020 .82283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.042762 0.308316 -0.215420 -0.335612 0.058470 0.597872 0.086552 -0.084451 -0.016847 -0.288732 0.106975 0.215871 0.075309 0.047114 -0.690312 -0.151974 0.098311 1.484025 -0.561738 -0.258255 -0.264459 -1.913954 -0.444545 1.307816 -0.461791 -1.067313 -0.176268 0.026928 -0.294691 0.332436 0.173112 0.186783 0.188187 0.173927 0.191033 0.199037 0.305253 0.197863 0.182489 0.180922 0.177847 0.198165 0.168507 -0.00000 0.3431 1.3572 1.7279 2.2237 -259.1134 -127.2897 -198.2542 0.5188 1.2861 2.8901 -64.2276 67.5960 -3.3684 0.5188 1.2861 2.8901 697.3025 55.9992 8.4835 28.0633 78.5700 -37.7176 70.1506 -22.1010 -5.2586 -11.9764 -19408.5281 -4755.7634 -1101.0291 -1302.0153 524.3868 -183.6834 -5.7056 -18.4747 42.5988 -2924.3185 -2502.8248 -1115.2169 108.4735 -27.5448 -140.1021 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Cyantraniliprole CONF82 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.1820136 RMSD=1.644e-09 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 5.184356562 0.9637505139 -0.1600296876 0 1.9460286118 -2.5161607101 2.823221837 0 -0.782975 -1.1202804598 0.1520035123 0 -2.6805682464 1.3613862628 0.3901953265 0 -0.6099115265 0.3699451996 -1.5761524073 0 1.6193053336 0.0704332538 1.2499733423 0 2.9324882111 0.3591203761 1.397174218 0 -3.816195157 -0.5868356242 0.6813781787 0 -0.0436601789 0.9420771403 2.6395019833 0 -6.3587624765 -0.9851069249 -4.9044133073 0 -1.8307849697 0.0995852774 -2.2377343396 0 -1.7892512958 -0.0523808929 -3.6384674959 0 -3.044094479 -0.0075396626 -1.5335413802 0 1.2251205925 0.113554928 -0.0572661576 0 -2.9745838632 -0.322863251 -4.3151809043 0 -0.1510975402 -0.2705105997 -0.4663579423 0 -4.2136889568 -0.300971062 -2.2296051497 0 -4.181021607 -0.4574774994 -3.6185414883 0 -0.4888725023 0.0579210792 -4.3899404077 0 -3.1412969573 0.3095389882 -0.0622020739 0 2.3480756734 0.4253806073 -0.8023082905 0 0.7893616011 -0.0612014244 2.4063711456 0 3.3645401586 0.5577002127 0.162332021 0 0.8725997914 -1.192952916 3.2176556935 0 0.0544860628 -1.2645586111 4.3398666635 0 -5.38445382 -0.747777843 -4.329054829 0 -0.8444337976 0.8644225416 3.7058589293 0 -0.8202562173 -0.212886161 4.5875174999 0 -3.9317008842 -0.4616004626 2.1275668037 0 0.0111828764 1.0358805852 -2.0179534029 0 -2.9599271902 -0.4454910041 -5.391484516 0 -5.1548243486 -0.3746740142 -1.6996163852 0 0.2566960205 -0.6345004622 -3.9877554798 0 -0.6337735585 -0.1671409039 -5.4471294975 0 -0.0699311688 1.0682668735 -4.3178013546 0 2.4300906959 0.5043808794 -1.8736939016 0 -4.0146049782 -1.4875621345 0.2686478435 0 0.0952550098 -2.1284245264 4.9912646925 0 -1.5251031539 1.6946713609 3.8568255205 0 -1.4793301138 -0.2338385905 5.4466888847 0 -4.1766136998 0.5671691724 2.3926682988 0 -2.9971147334 -0.7387525312 2.6230330048 0 -4.7302821355 -1.1183733956 2.4732030786 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C19H14BrClN6O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1844,.9638,-.16;1.946,-2.5162,2.8232;-.783,-1.1203,.152;-2.6806,1.3614,.3902;-.6099,.3699,-1.5762;1.6193,.0704,1.25;2.9325,.3591,1.3972;-3.8162,-.5868,.6814;-.0437,.9421,2.6395;-6.3588,-.9851,-4.9044;-1.8308,.0996,-2.2377;-1.7893,-.0524,-3.6385;-3.0441,-.0075,-1.5335;1.2251,.1136,-.0573;-2.9746,-.3229,-4.3152;-.1511,-.2705,-.4664;-4.2137,-.301,-2.2296;-4.181,-.4575,-3.6185;-.4889,.0579,-4.3899;-3.1413,.3095,-.0622;2.3481,.4254,-.8023;.7894,-.0612,2.4064;3.3645,.5577,.1623;.8726,-1.193,3.2177;.0545,-1.2646,4.3399;-5.3845,-.7478,-4.3291;-.8444,.8644,3.7059;-.8203,-.2129,4.5875;-3.9317,-.4616,2.1276;.0112,1.0359,-2.018;-2.9599,-.4455,-5.3915;-5.1548,-.3747,-1.6996;.2567,-.6345,-3.9878;-.6338,-.1671,-5.4471;-.0699,1.0683,-4.3178;2.4301,.5044,-1.8737;-4.0146,-1.4876,.2686;.0953,-2.1284,4.9913;-1.5251,1.6947,3.8568;-1.4793,-.2338,5.4467;-4.1766,.5672,2.3927;-2.9971,-.7388,2.623;-4.7303,-1.1184,2.4732; 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 Cyantraniliprole CONF82 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 79 35 16 16 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 34.9688527 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 1467 A 1291 A 1291 1911 1467 119 119 3318.5550496604 43 43 43 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 -0.0541393891 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.612160 0.000000 6.328475 4.065876 0.000000 7.894169 6.508486 3.133092 0.000000 5.994293 5.849524 2.288503 3.022763 0.000000 3.936460 3.045050 2.897290 4.571071 3.611939 0.000000 2.803814 3.357671 4.188525 5.790073 4.624866 1.352574 0.000000 9.171816 6.443059 3.124936 2.273764 4.036351 5.504541 6.852147 0.000000 5.930431 3.993998 3.314748 3.491201 4.291820 2.335810 3.277297 4.517061 0.000000 12.631343 11.446835 7.528282 6.860614 6.779585 10.131150 11.306825 6.150149 10.025229 0.000000 7.367214 6.835183 2.880421 3.036493 1.414679 4.905923 5.997390 3.596421 5.262228 5.365661 0.000000 7.858960 7.859768 4.064563 4.361572 2.412954 5.960721 6.915334 4.801584 6.591581 4.832497 1.409565 0.000000 8.398651 7.083494 3.031817 2.388906 2.463647 5.431513 6.666564 2.416111 5.226726 4.827571 1.406941 2.450991 0.000000 4.050795 3.966399 2.366134 4.124525 2.395849 1.366059 2.256281 5.143054 3.093350 9.067369 3.754090 4.683906 4.518877 0.000000 9.246024 8.943141 5.039321 5.006367 3.684282 7.226994 8.245581 5.073815 7.652320 3.498346 2.408843 1.391444 2.800318 5.996484 0.000000 5.484916 4.501357 1.226274 3.129695 1.361006 2.489249 3.657552 3.853609 3.335907 7.664339 2.469027 3.576787 3.094748 1.486216 4.773704 0.000000 9.705974 8.269235 4.255952 3.460816 3.723485 6.802149 8.040964 2.951871 6.530124 3.496281 2.416349 2.815065 1.392321 5.871247 2.426002 4.428839 0.000000 10.084220 9.125527 5.118890 4.650763 4.196285 7.591108 8.742211 4.317307 7.631489 2.583489 2.782186 2.425915 2.417079 6.498856 1.399614 5.119717 1.398108 0.000000 7.134297 8.036439 4.701480 5.417772 2.833622 6.021063 6.729571 6.099595 7.098803 5.983995 2.536623 1.505943 3.833074 4.659714 2.515819 3.951767 4.320892 3.806922 0.000000 8.351890 6.495470 2.766216 1.234227 2.950188 4.943916 6.246848 1.346063 4.158685 5.956106 2.548424 3.840402 1.508253 4.370816 4.302970 3.072636 2.494070 3.783767 5.082124 0.000000 2.957508 4.686019 3.619842 5.252183 3.058038 2.206571 2.276763 6.420603 4.222965 9.727578 4.430515 5.038802 5.458720 1.383239 6.421125 2.615912 6.754370 7.165174 4.588508 5.540252 0.000000 5.191620 2.745627 2.945516 4.257832 4.243153 1.429472 2.405855 4.946013 1.324705 10.266297 5.334673 6.571864 5.497379 2.507974 7.708114 3.029991 6.824975 7.820570 6.916496 4.656327 3.600274 0.000000 1.892228 4.305941 4.474104 6.102554 4.342102 2.113347 1.323230 7.289879 4.230833 11.072253 5.741219 6.432717 6.653276 2.196043 7.810762 3.666182 7.993012 8.500652 5.985128 6.514439 1.407565 3.471354 0.000000 5.886542 1.748916 3.484886 5.210008 5.255577 2.454687 3.156933 5.365154 2.394190 10.876755 6.224165 7.442633 6.270532 3.543494 8.503029 3.933295 7.505905 8.533089 7.829036 5.396880 4.577788 1.394981 4.313879 0.000000 7.178440 2.728489 4.273214 5.475035 6.173517 3.711914 4.424779 5.368987 2.787492 11.254535 6.977103 8.277835 6.758566 4.754404 9.218021 4.912249 7.893274 9.051363 8.846113 5.662952 5.878640 2.393014 5.632840 1.390610 0.000000 11.489554 10.393181 6.433681 5.833600 5.623525 8.991533 10.158073 5.252597 8.940943 1.156131 4.209538 3.726388 3.720232 7.916852 2.447084 6.521980 2.444998 1.427359 4.961812 4.935150 8.579409 9.162606 9.920772 9.813345 10.246918 0.000000 7.162491 4.471473 4.070960 3.822563 5.310287 3.568165 4.455389 4.481629 1.335809 10.390638 6.073234 7.461390 5.748925 4.359813 8.383571 4.379062 6.923854 8.156413 8.143638 4.447669 5.541520 2.283580 5.510547 2.723847 2.396369 9.368608 0.000000 7.744614 4.008758 4.527531 4.853515 6.194737 4.143782 4.958687 4.936944 2.394119 11.016720 6.906726 8.284416 6.515749 5.085680 9.160309 5.098309 7.615531 8.870962 8.987653 5.223031 6.284579 2.715010 6.139103 2.388056 1.390151 10.031115 1.392300 0.000000 9.506168 6.265210 3.775074 2.811952 5.044134 5.645078 6.951557 1.456189 4.165243 7.457441 4.876949 6.164795 3.794434 5.630018 6.514930 4.588891 4.369241 5.751516 7.389240 2.452444 6.986165 4.746207 7.624713 4.980409 4.629114 6.624225 3.712218 3.974205 0.000000 5.497164 6.308534 3.160448 3.626384 1.012135 3.767956 4.544791 4.956654 4.658723 7.279577 2.077931 2.655549 3.264675 2.483671 4.004777 2.034807 4.436385 4.729332 2.613959 3.780300 2.703992 4.624262 4.028313 5.755114 6.761344 6.134780 5.789949 6.773696 5.913892 0.000000 9.781791 9.789662 5.993723 6.063882 4.554588 8.083595 9.025178 6.134561 8.656021 3.475702 3.393849 2.144315 3.883634 6.803017 1.083366 5.672479 3.404451 2.152799 2.713416 5.385556 7.070633 8.660912 8.476447 9.453267 10.220409 2.664294 9.431482 10.208466 7.581605 4.733146 0.000000 10.538518 8.687010 4.805985 3.674665 4.607161 7.401826 8.690983 2.739722 6.832699 3.477473 3.400549 3.897448 2.148848 6.606011 3.405482 5.154518 1.082615 2.153467 5.403340 2.683946 7.598602 7.231234 8.770162 7.821700 8.025221 2.665686 7.023816 7.638240 4.018821 5.364572 4.295635 0.000000 6.441097 7.265253 4.295870 5.637157 2.752408 5.457787 6.094638 6.196089 6.818823 6.687860 2.821176 2.155636 4.160705 4.116574 3.262743 3.563569 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8.286363 6.479471 7.268183 7.577308 2.480810 6.506105 7.637668 3.238819 4.754750 3.541432 0.000000 9.529617 6.566050 3.254525 3.148164 4.294829 5.927166 7.276394 1.010456 5.224222 5.701587 3.683756 4.719904 2.525914 5.488581 4.842484 4.116812 2.772887 4.024799 6.043323 2.025266 6.729785 5.448161 7.658080 5.715611 5.760387 4.854136 5.234142 5.520987 2.124865 5.272881 5.851099 2.532328 6.090049 6.770793 6.567209 7.077540 0.000000 7.873775 2.876823 5.020567 6.407325 7.061875 4.599453 5.211071 6.020885 3.870151 11.869539 7.805901 9.073786 7.544983 5.638327 9.964632 5.770457 8.605088 9.757426 9.650302 6.477381 6.720313 3.381844 6.420443 2.150595 1.082703 10.899622 3.390047 2.161125 5.214925 7.690841 10.952985 8.683713 9.103882 10.646041 9.844025 7.714323 6.293232 0.000000 7.854058 5.554116 4.711732 3.669292 5.666544 4.395581 5.263431 4.531870 2.059842 10.358802 6.307250 7.700739 5.853282 5.038231 8.541260 4.943657 6.946634 8.219900 8.471238 4.459759 6.190326 3.247099 6.233025 3.807347 3.389022 9.373835 1.084165 2.160902 3.664909 6.107963 9.600534 6.952058 8.374802 9.530183 8.326730 7.063937 5.403633 4.304483 0.000000 8.790576 4.881051 5.413352 5.436529 7.102165 5.225566 6.017833 5.319185 3.365148 11.468155 7.699679 9.092252 7.157046 6.142333 9.876123 6.060501 8.149032 9.461900 9.890673 5.779729 7.357552 3.797407 7.212076 3.379358 2.154073 10.539416 2.154010 1.083048 4.133106 7.717169 10.940885 8.037336 9.601201 10.926788 9.951239 8.331659 5.900131 2.505232 2.499782 0.000000 9.710886 6.868701 4.402823 2.622753 5.339644 5.928337 7.181478 2.095267 4.157257 7.772949 5.211734 6.515976 4.126501 5.948670 6.872574 5.008045 4.703239 6.097915 7.737089 2.676685 7.266330 5.005592 7.864063 5.410470 5.004899 6.954820 3.593919 4.085460 1.090242 6.100075 7.943478 4.311700 7.861810 8.634429 7.883295 7.864752 2.959667 5.680475 3.231954 4.152589 0.000000 8.807975 5.256798 3.339755 3.081615 4.955916 4.883790 6.153718 2.112817 3.398287 8.247655 5.068550 6.413769 4.220662 5.073234 6.950704 4.226512 5.021932 6.359088 7.490512 2.886207 6.454396 3.852716 6.943090 3.941391 3.540658 7.350578 2.894256 2.979001 1.093504 5.808436 8.019967 4.844952 7.368899 8.428502 7.746541 7.156849 2.671915 4.135512 3.100099 3.245249 1.774744 0.000000 10.467531 6.830040 4.579214 3.832683 5.965721 6.574710 7.877746 2.080559 5.122259 7.556384 5.664224 6.865750 4.486779 6.586937 7.056732 5.507161 4.801189 6.152058 8.153279 3.315432 7.950805 5.620369 8.583443 5.652615 5.138075 6.843683 4.533292 4.536357 1.090205 6.876975 8.089514 4.259783 8.176067 8.967602 8.521620 8.532279 2.347032 5.535941 4.483392 4.493630 1.775975 1.780570 0.000000 C19H14BrClN6O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6168,-2.7916,-.3573;3.042,1.9103,2.2711;-.5602,.6283,.8883;-1.9772,1.2924,-1.826;-1.1646,-1.2086,-.3355;2.1316,.2515,-.1148;3.3662,-.2845,-.2492;-2.9309,2.4126,-.0923;1.3915,2.0826,-1.3619;-7.867,-1.1729,.6842;-2.5653,-1.1648,-.1418;-3.2117,-2.3724,.1912;-3.2928,.0313,-.2814;1.1592,-.705,-.0414;-4.5886,-2.3583,.3914;-.2616,-.3501,.2121;-4.6665,.0252,-.0541;-5.3152,-1.1672,.2807;-2.4306,-3.6507,.3449;-2.6525,1.2975,-.7929;1.7986,-1.9297,-.1095;1.9561,1.6648,-.2387;3.1593,-1.5914,-.2321;2.3614,2.525,.7819;2.1828,3.8927,.6048;-6.7252,-1.1705,.5024;1.2009,3.3948,-1.5237;1.5912,4.3343,-.5732;-2.3286,3.6987,-.4143;-.7998,-1.9971,-.8547;-5.1007,-3.277,.6508;-5.2382,.9373,-.1696;-1.6204,-3.5307,1.0703;-3.0784,-4.4606,.6821;-1.9773,-3.9587,-.6044;1.3582,-2.9106,-.0404;-3.3498,2.3033,.8207;2.4877,4.5878,1.3768;.7211,3.7002,-2.4467;1.4276,5.3908,-.7463;-2.362,3.8651,-1.4912;-1.2867,3.7395,-.085;-2.8945,4.4852,.0854; 0.1817793 0.0822423 0.0617426 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= 1291 RedAO= T EigKep= 1.06D-06 NBF= 1291 NBsUse= 1284 1.00D-06 EigRej= 8.13D-07 NBFU= 1284 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= 1408 1408 1408 1408 1408 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18651321162 -4246.27436319932 -0.087849987702 -4246.27430956389 0.000053635427 -4246.27478808007 -0.000478516176 -4246.27485864386 -0.000070563790 -4246.27486463362 -0.000005989763 -4246.27486567931 -0.000001045695 -4246.27486572875 -0.000000049431 -4246.27486574123 -0.000000012484 -4246.27486574229 -0.000000001060 -4246.27486574185 0.000000000444 -4246.27486574190 -0.000000000055 -4246.27486574172 0.000000000182 -4246.27486574229 -0.000000000573 -4246.27486574 14 4.236630685280e+03 -1.670646616475e+04 4.905058498288e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411248754 LenY= 1409095198 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. PT67926.900S 2024-08-23T07:57:21.000 -482.84321 -101.56850 -62.49613 -56.31640 -56.31253 -56.31243 -19.11878 -19.09953 -14.42007 -14.36931 -14.36223 -14.34358 -14.33697 -14.32499 -10.30880 -10.28446 -10.27437 -10.26128 -10.25931 -10.24668 -10.24273 -10.22745 -10.22612 -10.22210 -10.21013 -10.21003 -10.20870 -10.20502 -10.20139 -10.19773 -10.19771 -10.19409 -10.17322 -9.48328 -8.70725 -7.24730 -7.23849 -7.23797 -6.53788 -6.52608 -6.52580 -2.64900 -2.64556 -2.64535 -2.63588 -2.63588 -1.09032 -1.06751 -1.04571 -0.98036 -0.96555 -0.92991 -0.92602 -0.89256 -0.88492 -0.87783 -0.82870 -0.81505 -0.80446 -0.79834 -0.79274 -0.75081 -0.72189 -0.70552 -0.69431 -0.66906 -0.65037 -0.64160 -0.63694 -0.61482 -0.59569 -0.58686 -0.58235 -0.56093 -0.53858 -0.53015 -0.51745 -0.51170 -0.50727 -0.49595 -0.47441 -0.47335 -0.46997 -0.46096 -0.45692 -0.44885 -0.44503 -0.43904 -0.43693 -0.42959 -0.42635 -0.42343 -0.42053 -0.41621 -0.40708 -0.40353 -0.39437 -0.39298 -0.38903 -0.38242 -0.37979 -0.36870 -0.35785 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0.25962 0.25976 0.26100 0.26170 0.26446 0.26549 0.26942 0.27157 0.27573 0.27730 0.27945 0.28191 0.28396 0.28535 0.28774 0.29050 0.29447 0.29570 0.29715 0.29983 0.30110 0.30528 0.30781 0.31172 0.31249 0.31442 0.31630 0.31799 0.32240 0.32556 0.33121 0.33412 0.33688 0.33932 0.34123 0.34821 0.34953 0.35209 0.35424 0.35763 0.36050 0.36266 0.36435 0.36735 0.37046 0.37462 0.37805 0.38069 0.38486 0.38683 0.38978 0.39635 0.39753 0.39891 0.40372 0.40655 0.40876 0.41333 0.41898 0.42201 0.42342 0.42880 0.43275 0.43431 0.43640 0.43788 0.44061 0.44423 0.44835 0.45218 0.45471 0.45808 0.46015 0.46174 0.46825 0.47163 0.47689 0.48235 0.48479 0.48512 0.48712 0.48829 0.49169 0.49365 0.50358 0.50685 0.51049 0.51104 0.51370 0.51658 0.52163 0.52440 0.52644 0.52928 0.53038 0.53152 0.53669 0.53939 0.53993 0.54484 0.54720 0.55025 0.55143 0.55508 0.55952 0.56656 0.56735 0.57427 0.57575 0.57650 0.58197 0.58553 0.58805 0.59163 0.59462 0.59574 0.59967 0.60185 0.60377 0.61087 0.61242 0.61390 0.61667 0.62423 0.62535 0.63136 0.63197 0.63367 0.63507 0.63974 0.64039 0.64411 0.65180 0.65394 0.65430 0.65688 0.66014 0.66289 0.66414 0.67050 0.67217 0.67458 0.67782 0.68215 0.68301 0.68824 0.69172 0.69500 0.69972 0.70411 0.70733 0.71269 0.71456 0.71724 0.72186 0.72457 0.73140 0.73421 0.73485 0.73736 0.74106 0.74409 0.74575 0.75027 0.75140 0.76132 0.76241 0.76385 0.76760 0.77330 0.77582 0.77999 0.78550 0.78797 0.79398 0.79555 0.79789 0.79921 0.80477 0.81037 0.81152 0.81455 0.82092 0.82228 0.82703 0.83441 0.83906 0.84167 0.84513 0.85079 0.85408 0.85745 0.86364 0.86990 0.87366 0.88127 0.88176 0.88603 0.89442 0.89805 0.90007 0.90652 0.91138 0.91606 0.92155 0.92798 0.93141 0.93575 0.93784 0.94047 0.94624 0.94933 0.95651 0.95918 0.96360 0.96692 0.96900 0.98075 0.98513 0.98934 0.99095 0.99756 0.99862 1.00360 1.01092 1.01204 1.01865 1.02214 1.03443 1.04112 1.04301 1.04957 1.05225 1.05570 1.05752 1.06140 1.06647 1.07135 1.07692 1.07832 1.08426 1.09089 1.09424 1.09778 1.09865 1.10131 1.10390 1.11278 1.11381 1.11784 1.12001 1.12330 1.12897 1.13451 1.13645 1.14301 1.14611 1.15129 1.15425 1.15769 1.15970 1.16215 1.16755 1.16978 1.17559 1.18220 1.18661 1.19153 1.19973 1.20374 1.21018 1.21279 1.21554 1.22036 1.22142 1.22578 1.23261 1.23596 1.23879 1.24156 1.24958 1.25186 1.25870 1.26097 1.26426 1.26748 1.27231 1.27384 1.27739 1.28246 1.28591 1.28849 1.29178 1.29271 1.29859 1.30020 1.30532 1.31142 1.31366 1.31839 1.32090 1.32694 1.33263 1.33741 1.34022 1.34317 1.34655 1.35117 1.35745 1.36416 1.36843 1.36865 1.37613 1.37829 1.38075 1.38855 1.39490 1.39572 1.40264 1.40864 1.41310 1.41544 1.41900 1.42154 1.42862 1.43442 1.43754 1.44550 1.45023 1.45094 1.45574 1.45976 1.46119 1.46173 1.46667 1.47420 1.47623 1.48380 1.48901 1.49195 1.49570 1.49977 1.50566 1.50783 1.51264 1.51631 1.51761 1.52762 1.53438 1.53817 1.54104 1.54514 1.54910 1.55029 1.55898 1.56555 1.56881 1.57637 1.58106 1.58361 1.58642 1.59425 1.60193 1.60829 1.61280 1.61537 1.62267 1.63303 1.63320 1.63643 1.64168 1.65055 1.65422 1.65967 1.66451 1.66751 1.67626 1.67919 1.69028 1.69172 1.69417 1.70498 1.71309 1.71940 1.73072 1.73204 1.74411 1.75236 1.75578 1.75720 1.76705 1.77773 1.78858 1.79316 1.79763 1.80445 1.81030 1.81165 1.81840 1.82697 1.83014 1.83533 1.84892 1.85158 1.85670 1.86272 1.87081 1.88150 1.89621 1.90128 1.90717 1.90990 1.91661 1.92302 1.92759 1.94246 1.94844 1.95556 1.96255 1.97692 1.98497 1.99331 1.99740 2.00594 2.01085 2.01459 2.02231 2.03066 2.03742 2.04517 2.05050 2.05116 2.05865 2.07288 2.07805 2.08079 2.08369 2.08949 2.09252 2.09649 2.10047 2.11184 2.11707 2.12076 2.13068 2.13782 2.14372 2.14612 2.15303 2.15601 2.16239 2.17155 2.18040 2.18467 2.18748 2.19840 2.20272 2.20793 2.21584 2.22115 2.24094 2.24833 2.25971 2.27036 2.27834 2.29725 2.29992 2.31041 2.31561 2.32590 2.32729 2.33920 2.34012 2.35153 2.36094 2.37740 2.38122 2.38834 2.39291 2.40727 2.40945 2.41635 2.42434 2.43652 2.44123 2.45167 2.45519 2.46471 2.48034 2.48548 2.50100 2.50843 2.51908 2.52016 2.52829 2.53969 2.56126 2.56398 2.57219 2.58971 2.59642 2.60497 2.61303 2.62267 2.62978 2.63758 2.64418 2.65492 2.66680 2.67611 2.68468 2.69286 2.69551 2.70274 2.71660 2.72108 2.73651 2.74073 2.74487 2.75324 2.76981 2.77310 2.78595 2.79029 2.80030 2.80709 2.81016 2.81276 2.81417 2.82631 2.83147 2.83429 2.84182 2.84645 2.84949 2.86187 2.87198 2.88278 2.88803 2.89135 2.89582 2.90504 2.90756 2.91262 2.92155 2.92880 2.93327 2.94052 2.94408 2.94864 2.95221 2.95980 2.96497 2.97796 2.98194 2.98471 2.98620 2.99075 2.99461 2.99672 3.00407 3.01121 3.01408 3.01970 3.02339 3.03128 3.03614 3.04277 3.05202 3.05990 3.06193 3.07228 3.08374 3.09357 3.09548 3.10711 3.11734 3.12140 3.13686 3.14067 3.14631 3.15674 3.16046 3.17126 3.17213 3.18390 3.19088 3.20216 3.20404 3.21032 3.21488 3.21776 3.22513 3.23773 3.24584 3.24753 3.25346 3.25594 3.26662 3.27171 3.27444 3.28827 3.29608 3.29980 3.30593 3.31446 3.31662 3.32455 3.32720 3.33301 3.34007 3.34164 3.35039 3.35237 3.35347 3.36679 3.37143 3.37769 3.38139 3.38719 3.39130 3.40062 3.40231 3.41568 3.41724 3.43425 3.44107 3.44716 3.45143 3.45649 3.45926 3.47732 3.47767 3.48291 3.48781 3.49388 3.50252 3.50668 3.51471 3.53238 3.53637 3.53998 3.54482 3.55326 3.56339 3.56883 3.57743 3.58610 3.58739 3.59824 3.60589 3.61445 3.62033 3.63360 3.63739 3.64289 3.64875 3.65694 3.66083 3.66569 3.66926 3.67473 3.68199 3.68826 3.69449 3.71212 3.71511 3.71890 3.72969 3.73258 3.75182 3.76012 3.76567 3.77157 3.77556 3.78068 3.80923 3.83470 3.83765 3.84415 3.85494 3.85882 3.87141 3.88448 3.89009 3.89804 3.90381 3.90523 3.91331 3.92286 3.92803 3.93616 3.94825 3.95898 3.97023 3.98055 3.98710 4.00570 4.01105 4.03156 4.04196 4.04606 4.05681 4.06449 4.08634 4.09345 4.09975 4.10690 4.11837 4.12551 4.13058 4.13594 4.15540 4.15789 4.16025 4.17038 4.17708 4.20160 4.21024 4.21614 4.22540 4.22825 4.24118 4.24360 4.25088 4.25636 4.26872 4.27437 4.28379 4.28838 4.29600 4.30258 4.30807 4.31422 4.32074 4.32695 4.33113 4.34097 4.34722 4.35078 4.35590 4.36406 4.36813 4.37015 4.37347 4.38667 4.39441 4.39954 4.40377 4.41207 4.42246 4.43315 4.44653 4.45212 4.45560 4.46458 4.46852 4.47065 4.48133 4.48440 4.48732 4.50181 4.51001 4.51845 4.52828 4.53141 4.53768 4.54253 4.55518 4.56381 4.56909 4.58490 4.59033 4.60514 4.62167 4.62612 4.63055 4.63907 4.64325 4.65907 4.67058 4.69649 4.71596 4.73547 4.74362 4.74641 4.76047 4.76899 4.77922 4.79134 4.81464 4.83458 4.84124 4.85041 4.87424 4.88450 4.89971 4.91482 4.94400 4.95735 4.97669 4.99161 5.00581 5.01593 5.02770 5.03378 5.06581 5.07422 5.10461 5.11389 5.14628 5.15587 5.17350 5.17981 5.19510 5.20216 5.21069 5.21979 5.23439 5.26972 5.27925 5.28657 5.32310 5.34047 5.35875 5.37888 5.40627 5.41314 5.45422 5.46872 5.48250 5.50117 5.54743 5.59746 5.62318 5.62774 5.65830 5.66543 5.66663 5.67586 5.69818 5.72442 5.76199 5.77877 5.78442 5.79613 5.80996 5.82199 5.83632 5.84084 5.85820 5.87641 5.90917 5.91426 5.94989 5.95293 5.98020 6.02438 6.05732 6.09411 6.12763 6.14030 6.15172 6.26724 6.30475 6.32288 6.33870 6.37110 6.40904 6.44485 6.53162 6.53787 6.63747 6.78169 6.88753 6.90107 6.95653 6.98999 7.00417 7.01388 7.09236 7.09352 7.11625 7.12347 7.13475 7.14980 7.16330 7.17594 7.19902 7.20218 7.20805 7.24668 7.25301 7.27713 7.28802 7.29178 7.30749 7.30974 7.31673 7.33003 7.34701 7.36021 7.36801 7.37416 7.38036 7.39846 7.41220 7.41539 7.42124 7.43585 7.44543 7.45411 7.47099 7.47509 7.48055 7.50111 7.50575 7.51784 7.54143 7.56412 7.57173 7.58045 7.59048 7.61238 7.61695 7.61959 7.63840 7.66813 7.68483 7.69753 7.70835 7.71993 7.72776 7.73560 7.75600 7.76363 7.78147 7.79362 7.85418 7.86304 7.88411 7.88806 7.94379 7.95878 7.96597 7.97972 7.98176 8.00761 8.03915 8.05262 8.06321 8.07384 8.08426 8.08562 8.09759 8.12231 8.13990 8.18389 8.20498 8.22157 8.22648 8.28217 8.30805 8.35150 8.35909 8.36558 8.38601 8.41968 8.46068 8.48125 8.55296 8.62215 8.65433 8.69221 8.73504 8.74531 8.76857 8.77465 8.80655 8.89888 9.02959 9.37626 10.11475 10.19542 10.20834 10.20957 10.40634 10.41715 10.42733 10.50146 10.51700 10.52404 10.63060 10.65820 10.68991 10.72068 10.76883 10.79968 10.84805 10.85658 10.87315 10.92698 10.94486 11.05153 11.17092 11.18281 11.20649 11.24191 11.33760 11.38490 11.45732 11.55538 12.20720 14.45753 14.49198 14.52028 14.54861 14.71156 14.71169 14.84890 14.88255 15.12641 15.13856 24.24749 24.25319 24.37597 24.44707 24.57642 24.90651 24.92920 25.06922 25.15675 25.19260 25.20575 25.24121 25.26626 25.37432 25.39454 25.39712 25.47894 25.67297 25.75398 26.20222 27.14909 28.49806 36.16086 36.17410 36.19251 36.22395 36.36767 37.03417 48.25406 50.46184 50.48428 216.13314 289.79531 289.93095 290.407401021 .12324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 Br Cl O O N N N N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.066520 -0.569105 -0.719827 -0.824955 -0.892463 -0.075197 -0.827335 -0.762171 -0.915742 -1.125794 0.144102 0.528145 0.133635 0.762005 -0.512521 0.968380 -0.405634 0.830695 -0.520305 0.945635 -0.586218 -0.138323 0.113836 1.495206 -0.186959 0.644801 0.043255 -0.005426 -0.148189 0.288423 0.161390 0.177128 0.183731 0.147081 0.189028 0.203163 0.262273 0.170435 0.167778 0.162300 0.165319 0.246406 0.148533 -0.00000 0.4427 1.3509 1.6835 2.2034 -259.0556 -128.0474 -197.4696 0.7247 1.3704 2.9488 -64.1981 66.8101 -2.6120 0.7247 1.3704 2.9488 700.7871 54.8797 8.0504 27.0480 81.4997 -38.4604 69.9355 -22.3754 -4.8617 -12.3623 -19408.9030 -4774.9208 -1098.5207 -1289.1821 528.5424 -179.7904 -3.5004 -19.1932 43.2179 -2931.2233 -2496.2932 -1113.6405 108.0640 -25.9826 -139.9481 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 ALCAMI 2024-08-23T00:00:00.000 0 Single Point Cyantraniliprole CONF82 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.2748657 RMSD=1.109e-09 Dipole=-0.0111684,-0.7344092,0.4604686 Quadrupole=-26.1782,0.1137331,26.0644668,2.1002903,-39.6013819,-11.2118595 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 5.184356562 0.9637505139 -0.1600296876 0 1.9460286118 -2.5161607101 2.823221837 0 -0.782975 -1.1202804598 0.1520035123 0 -2.6805682464 1.3613862628 0.3901953265 0 -0.6099115265 0.3699451996 -1.5761524073 0 1.6193053336 0.0704332538 1.2499733423 0 2.9324882111 0.3591203761 1.397174218 0 -3.816195157 -0.5868356242 0.6813781787 0 -0.0436601789 0.9420771403 2.6395019833 0 -6.3587624765 -0.9851069249 -4.9044133073 0 -1.8307849697 0.0995852774 -2.2377343396 0 -1.7892512958 -0.0523808929 -3.6384674959 0 -3.044094479 -0.0075396626 -1.5335413802 0 1.2251205925 0.113554928 -0.0572661576 0 -2.9745838632 -0.322863251 -4.3151809043 0 -0.1510975402 -0.2705105997 -0.4663579423 0 -4.2136889568 -0.300971062 -2.2296051497 0 -4.181021607 -0.4574774994 -3.6185414883 0 -0.4888725023 0.0579210792 -4.3899404077 0 -3.1412969573 0.3095389882 -0.0622020739 0 2.3480756734 0.4253806073 -0.8023082905 0 0.7893616011 -0.0612014244 2.4063711456 0 3.3645401586 0.5577002127 0.162332021 0 0.8725997914 -1.192952916 3.2176556935 0 0.0544860628 -1.2645586111 4.3398666635 0 -5.38445382 -0.747777843 -4.329054829 0 -0.8444337976 0.8644225416 3.7058589293 0 -0.8202562173 -0.212886161 4.5875174999 0 -3.9317008842 -0.4616004626 2.1275668037 0 0.0111828764 1.0358805852 -2.0179534029 0 -2.9599271902 -0.4454910041 -5.391484516 0 -5.1548243486 -0.3746740142 -1.6996163852 0 0.2566960205 -0.6345004622 -3.9877554798 0 -0.6337735585 -0.1671409039 -5.4471294975 0 -0.0699311688 1.0682668735 -4.3178013546 0 2.4300906959 0.5043808794 -1.8736939016 0 -4.0146049782 -1.4875621345 0.2686478435 0 0.0952550098 -2.1284245264 4.9912646925 0 -1.5251031539 1.6946713609 3.8568255205 0 -1.4793301138 -0.2338385905 5.4466888847 0 -4.1766136998 0.5671691724 2.3926682988 0 -2.9971147334 -0.7387525312 2.6230330048 0 -4.7302821355 -1.1183733956 2.4732030786