Gaussian 16 GINC-DEPAZ14 ALCAMI Optimization Cyantraniliprole CONF63 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:4.0603,3.0028,1.0389;-1.3912,.735,2.8033;-.4724,-1.241,.1009;.5732,-1.0464,-2.9221;-.9447,.6534,-1.0539;1.3802,.2695,1.6794;2.4529,.9747,2.021;-.4236,-3.0245,-2.4934;1.722,-1.7001,2.8484;-5.9933,-1.8772,-4.7397;-1.973,.124,-1.8455;-3.2012,.7952,-1.8679;-1.7787,-1.05,-2.5812;.8797,.6442,.4755;-4.227,.2726,-2.6406;-.2382,-.0766,-.1636;-2.8237,-1.5674,-3.3287;-4.0463,-.905,-3.3586;-3.4146,2.039,-1.0614;-.4291,-1.6998,-2.6677;1.6871,1.6517,.0086;.8971,-.7157,2.5758;2.6443,1.8009,1.0215;-.3655,-.6036,3.1468;-.7823,-1.5936,4.0189;-5.1223,-1.4394,-4.1264;1.3325,-2.6407,3.6965;.0847,-2.6357,4.298;.7996,-3.7908,-2.4987;-.7974,1.6536,-1.0831;-5.1836,.7781,-2.6687;-2.686,-2.468,-3.9123;-4.4461,2.3779,-1.1374;-3.1934,1.8719,-.006;-2.7768,2.8586,-1.4004;1.6213,2.1733,-.9321;-1.2574,-3.4689,-2.1426;-1.7597,-1.5448,4.4795;2.0427,-3.4324,3.8993;-.2029,-3.4263,4.9766;.5463,-4.8474,-2.4932;1.4171,-3.5785,-1.6237;1.3856,-3.5866,-3.393; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461168/Gau-2614243.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461168/" 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 CONF63 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 1.8574 1.721 1.2169 1.2233 1.4015 1.3508 1.0114 1.3284 1.3565 1.4169 1.3108 1.3362 1.4434 1.0078 1.3129 1.3251 1.1518 1.3998 1.3991 1.3865 1.4977 1.3851 1.5004 1.4756 1.373 1.391 1.0824 1.3908 1.082 1.4258 1.0884 1.0912 1.0924 1.4015 1.0777 1.3903 1.3836 1.384 1.0816 1.3852 1.0827 1.0809 1.0865 1.0918 1.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 123.497 117.654 118.5036 112.303 118.7973 128.8858 104.8571 121.9622 118.6283 117.9243 118.7126 118.1456 120.8041 121.0474 118.5114 120.97 120.5125 119.5042 121.2417 119.0628 121.936 106.7099 131.0409 120.7082 119.49 119.7913 124.0319 121.2703 114.6938 119.7954 120.3946 119.7858 120.4173 119.8202 119.7621 110.8583 111.3937 111.8827 107.9003 107.3435 107.2541 123.5988 121.1779 115.1855 103.5303 128.0353 128.3914 116.0065 120.8897 123.0816 120.7968 126.6052 112.598 121.4673 120.1876 118.3414 118.4992 120.5537 120.943 122.6934 116.4978 120.8079 118.651 120.7046 120.6432 108.5843 111.9064 111.0756 108.4781 108.1878 108.5078 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 41 41 -1 -2 179.8121 estimate D2E/DX2|estimate D2E/DX2 180.5211 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 40 129.5604 -49.8215 -43.5787 137.0394 -4.6279 174.6546 168.4565 -12.261 -0.4238 -179.1877 174.5577 0.3235 -6.8339 178.9319 -61.6525 116.6846 119.8168 -61.8462 -179.6313 0.3654 4.5038 -177.7138 170.3067 -11.911 -171.3977 68.8924 -52.5497 22.704 -97.0059 141.552 178.9997 0.7029 0.6559 -179.6845 -179.5258 -0.4288 -0.1455 178.9514 178.4231 -6.6515 -0.9407 173.9847 1.1084 179.9271 -177.9929 0.8258 -175.4581 -55.2903 64.7525 3.6208 123.7886 -116.1685 1.0644 179.2737 -173.9721 4.2372 -47.5643 134.5947 127.383 -50.458 -24.3681 156.3276 148.3026 -31.0018 -0.0857 177.6697 -173.5953 4.1601 -0.9935 178.7827 -179.8087 -0.0325 -0.1165 -179.8928 -178.3368 1.8869 179.8192 -0.1773 2.0748 -177.9217 -0.4653 -179.7703 177.7509 -1.554 -178.2809 0.9983 1.0332 -179.6876 0.2042 179.8018 -179.0721 0.5255 -1.1047 179.2974 179.2499 -0.348 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3347.7730251380 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= 1.17D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 9.78D-07 NBFU= 751 Berny optimization. local minimum Step number 19 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00239 0.00507 0.00816 0.01193 0.01512 0.01606 0.01669 0.01787 0.01896 0.01974 0.02016 0.02029 0.02113 0.02171 0.02197 0.02210 0.02226 0.02239 0.02256 0.02273 0.02285 0.02291 0.02303 0.02325 0.02351 0.02401 0.02425 0.02537 0.02640 0.02746 0.02968 0.03367 0.04498 0.05011 0.06437 0.07243 0.07326 0.07554 0.07745 0.08726 0.15540 0.15598 0.15886 0.15945 0.15966 0.15976 0.15987 0.15999 0.16000 0.16007 0.16010 0.16047 0.16098 0.16208 0.20766 0.21275 0.22105 0.22325 0.22825 0.23508 0.23567 0.23850 0.24473 0.24670 0.24858 0.24919 0.24939 0.24986 0.24998 0.25006 0.25067 0.25292 0.25764 0.26048 0.27237 0.29919 0.31209 0.31984 0.32726 0.33110 0.34567 0.34637 0.34672 0.34948 0.35043 0.35219 0.35677 0.35717 0.35750 0.35798 0.35890 0.36176 0.36292 0.38256 0.39127 0.41613 0.42006 0.42603 0.43748 0.44546 0.44959 0.45568 0.45973 0.46249 0.46377 0.47061 0.47314 0.48065 0.48944 0.49590 0.50251 0.50835 0.52608 0.55074 0.55721 0.58001 0.59988 0.61666 0.62674 0.93816 0.96767 1.33402 -3.44858694e-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 3.57472 3.31257 2.31776 2.33575 2.66954 2.57652 1.91207 2.55585 2.58685 2.70301 2.50091 2.53835 2.75313 1.90906 2.50284 2.52541 2.18484 2.66134 2.65846 2.63020 2.84533 2.62932 2.84817 2.80099 2.61340 2.64547 2.04742 2.64368 2.04608 2.69731 2.06073 2.06742 2.07171 2.65747 2.03600 2.64021 2.62557 2.62664 2.04609 2.63008 2.04939 2.04652 2.05874 2.06769 2.06268 2.17786 2.04132 2.05046 1.95408 2.07557 2.25316 1.82362 2.12184 2.06638 2.06624 2.06608 2.05647 2.11363 2.11308 2.06828 2.10883 2.10600 2.08489 2.11640 2.07798 2.13195 1.86408 2.28554 2.10763 2.08713 2.08830 2.16357 2.12570 1.99392 2.09217 2.09632 2.09409 2.09992 2.09219 2.09105 1.93362 1.93792 1.94363 1.89241 1.88067 1.87317 2.14752 2.10994 2.02491 1.81227 2.22903 2.24087 2.02420 2.11256 2.14621 2.10075 2.21173 1.97071 2.12286 2.08917 2.07112 2.06613 2.09943 2.11757 2.14373 2.02930 2.11013 2.07269 2.10644 2.10404 1.89406 1.93694 1.92598 1.90702 1.90354 1.89599 3.14140 3.14364 2.27068 -0.87393 -0.68979 2.44879 -0.03998 3.10197 2.91962 -0.22161 -0.00650 -3.12149 3.09174 0.00498 -0.07986 3.11657 -1.13747 1.98209 2.03592 -1.12771 -3.13356 0.00562 0.09023 -3.09456 2.97243 -0.21236 -3.08198 1.10554 -0.99716 0.31898 -1.77669 2.40380 3.13121 0.01212 0.01283 -3.13596 -3.13928 -0.01045 0.00533 3.13416 3.11879 -0.11860 -0.02592 3.01988 0.01630 3.14064 -3.11255 0.01179 -3.05522 -0.95128 1.13505 0.07333 2.17727 -2.01959 0.02479 3.12882 -3.02314 0.08090 -0.85512 2.32867 2.19105 -0.90834 -0.42467 2.71657 2.64740 -0.49455 -0.00134 3.09465 -3.08146 0.01454 -0.01742 3.13155 3.14144 0.00723 -0.00357 3.13065 -3.10765 0.02657 3.13626 -0.00275 0.04068 -3.09832 -0.01366 3.13679 3.10432 -0.02841 -3.11349 0.01699 0.01941 -3.13329 0.00345 3.13882 -3.12691 0.00846 -0.02058 3.12722 3.12853 -0.00685 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00002 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0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00005 0.00002 0.00003 -0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00001 -0.00000 -0.00006 0.00006 0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00007 -0.00023 -0.00027 -0.00020 -0.00024 -0.00005 -0.00017 -0.00009 -0.00020 0.00004 0.00010 -0.00001 0.00002 -0.00007 -0.00005 -0.00017 -0.00017 -0.00010 -0.00010 -0.00000 -0.00009 -0.00006 -0.00006 0.00016 0.00016 -0.00076 -0.00076 -0.00074 -0.00096 -0.00097 -0.00094 -0.00001 -0.00000 -0.00002 -0.00003 -0.00012 -0.00008 -0.00008 -0.00004 0.00015 0.00019 0.00011 0.00015 -0.00000 -0.00002 -0.00004 -0.00006 0.00043 0.00046 0.00044 0.00047 0.00050 0.00048 -0.00005 -0.00004 -0.00009 -0.00008 -0.00002 -0.00002 0.00002 0.00002 0.00012 0.00023 0.00008 0.00019 -0.00007 0.00003 -0.00004 0.00006 0.00006 0.00006 0.00007 0.00008 -0.00003 -0.00003 -0.00004 -0.00004 0.00001 0.00010 -0.00009 -0.00000 0.00005 0.00003 0.00005 0.00003 -0.00005 -0.00004 -0.00003 -0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00002 0.00003 0.00003 0.00003 3.57472 3.31250 2.31777 2.33573 2.66958 2.57653 1.91207 2.55580 2.58689 2.70307 2.50093 2.53838 2.75313 1.90906 2.50281 2.52542 2.18484 2.66132 2.65846 2.63020 2.84533 2.62930 2.84816 2.80095 2.61340 2.64547 2.04742 2.64368 2.04608 2.69731 2.06073 2.06741 2.07171 2.65745 2.03600 2.64020 2.62558 2.62662 2.04609 2.63008 2.04939 2.04651 2.05873 2.06768 2.06270 2.17781 2.04132 2.05050 1.95408 2.07563 2.25310 1.82363 2.12180 2.06638 2.06632 2.06606 2.05647 2.11362 2.11309 2.06828 2.10883 2.10601 2.08489 2.11642 2.07797 2.13195 1.86406 2.28556 2.10762 2.08713 2.08831 2.16353 2.12572 1.99393 2.09216 2.09633 2.09409 2.09993 2.09220 2.09104 1.93362 1.93794 1.94358 1.89244 1.88069 1.87316 2.14751 2.10999 2.02487 1.81228 2.22904 2.24085 2.02419 2.11250 2.14627 2.10077 2.21172 1.97070 2.12288 2.08920 2.07107 2.06615 2.09940 2.11758 2.14372 2.02930 2.11014 2.07270 2.10643 2.10404 1.89405 1.93692 1.92600 1.90704 1.90356 1.89597 3.14139 3.14357 2.27045 -0.87421 -0.68999 2.44854 -0.04003 3.10180 2.91953 -0.22182 -0.00646 -3.12139 3.09173 0.00500 -0.07993 3.11652 -1.13764 1.98192 2.03582 -1.12781 -3.13357 0.00554 0.09017 -3.09462 2.97259 -0.21220 -3.08274 1.10477 -0.99790 0.31802 -1.77765 2.40286 3.13120 0.01212 0.01281 -3.13599 -3.13940 -0.01054 0.00525 3.13412 3.11894 -0.11841 -0.02582 3.02002 0.01629 3.14062 -3.11259 0.01173 -3.05479 -0.95081 1.13549 0.07380 2.17778 -2.01911 0.02474 3.12878 -3.02323 0.08082 -0.85514 2.32865 2.19107 -0.90832 -0.42456 2.71680 2.64748 -0.49435 -0.00141 3.09469 -3.08150 0.01460 -0.01736 3.13161 3.14152 0.00730 -0.00360 3.13062 -3.10769 0.02653 3.13627 -0.00265 0.04059 -3.09832 -0.01361 3.13682 3.10437 -0.02838 -3.11354 0.01695 0.01938 -3.13331 0.00345 3.13882 -3.12692 0.00844 -0.02056 3.12725 3.12856 -0.00681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.001233 0.000361 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.724300e-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 1.8917 1.7529 1.2265 1.236 1.4127 1.3634 1.0118 1.3525 1.3689 1.4304 1.3234 1.3432 1.4569 1.0102 1.3244 1.3364 1.1562 1.4083 1.4068 1.3918 1.5057 1.3914 1.5072 1.4822 1.3829 1.3999 1.0834 1.399 1.0827 1.4274 1.0905 1.094 1.0963 1.4063 1.0774 1.3971 1.3894 1.39 1.0827 1.3918 1.0845 1.083 1.0894 1.0942 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 124.7823 116.9591 117.4824 111.9608 118.9215 129.0965 104.4856 121.5727 118.3948 118.3866 118.3778 117.827 121.1023 121.0705 118.5038 120.827 120.6651 119.4556 121.2608 119.0596 122.1517 106.8039 130.9519 120.7581 119.5836 119.651 123.9633 121.7935 114.2433 119.8723 120.1101 119.9826 120.3167 119.8739 119.8081 110.7885 111.0348 111.362 108.4274 107.7542 107.3246 123.044 120.8904 116.0187 103.8352 127.7143 128.3921 115.9778 121.0406 122.9688 120.3641 126.7226 112.9131 121.631 119.7006 118.6664 118.3806 120.2887 121.3275 122.8266 116.2706 120.9015 118.7566 120.6901 120.5524 108.5218 110.9785 110.3507 109.2641 109.065 108.6321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 41 -1 179.9891 -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 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-1.1794 179.1766 179.2518 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0527941745 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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10.049968 5.220781 9.775511 1.151755 4.191090 3.712819 3.703879 7.844931 2.437287 6.435523 2.436410 1.425843 4.940625 4.921537 8.545264 9.037567 9.865069 8.730684 9.230717 0.000000 6.808268 4.428556 4.259741 6.850130 6.213168 3.541200 4.139255 6.445613 1.325057 11.199136 7.020203 7.957605 7.184681 4.622760 8.919332 4.893074 8.232805 9.039808 8.189816 6.670197 5.670174 2.269606 5.348283 2.708398 2.381777 10.212998 0.000000 7.630145 3.971665 4.457747 7.409110 6.365616 4.120095 4.881355 6.821510 2.378566 10.917820 7.042181 7.783810 7.301412 5.099076 8.671433 5.153579 8.232046 8.870396 7.926020 7.047075 6.272820 2.704109 6.080299 2.378524 1.384008 9.975723 1.385244 0.000000 8.324677 7.307108 3.857115 2.786158 4.988126 5.854907 6.772811 1.443427 5.814944 7.404573 4.841502 6.118524 3.763871 5.340576 6.465130 4.508365 4.331394 5.705253 7.335697 2.431192 6.057660 5.934402 6.860164 6.586916 7.057592 6.576231 6.323526 6.931145 0.000000 5.469947 4.037332 3.144237 3.542700 1.011407 3.780075 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4.912190 4.475729 0.000000 8.960012 6.492454 3.257688 3.134860 4.275043 5.961511 7.130675 1.007826 6.075820 5.630919 3.675475 4.694276 2.512976 5.323402 4.802586 4.057440 2.734170 3.978671 6.013227 2.022727 6.286313 5.872450 7.280413 6.081332 6.458067 4.794911 6.441142 6.631514 2.112274 5.251071 5.807623 2.484832 6.735156 6.069297 6.549453 6.448763 0.000000 8.148039 2.853643 4.574047 7.776584 6.009610 4.581583 5.489814 7.252325 3.847989 10.150320 6.544913 6.916970 7.078082 5.271599 7.751611 5.101914 7.880388 8.189864 6.803309 7.271688 6.487486 3.371953 6.522776 2.146099 1.081571 9.240166 3.372805 2.150499 7.764655 6.488326 8.259307 8.493162 7.358967 5.818040 7.416075 7.385223 6.914226 0.000000 7.325558 5.509988 5.055301 7.374578 7.081868 4.366991 4.808137 6.864111 2.051360 11.900814 7.859778 8.867505 7.891532 5.449118 9.788083 5.742042 8.910894 9.805122 9.182995 7.227553 6.411833 3.231746 6.002563 3.790479 3.372804 10.941717 1.082670 2.151120 6.527524 7.665351 10.634192 9.182170 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4.537629 4.939749 5.760412 7.281525 2.077357 2.650734 3.268973 2.492782 4.002967 2.038626 4.441640 4.730889 2.600346 3.773825 2.682231 4.698658 4.004974 4.870955 6.107672 6.136600 6.793508 6.980926 5.886342 0.000000 10.151572 6.720297 5.912229 6.061221 4.557432 7.917632 8.968695 6.143778 9.268962 3.474430 3.391958 2.144771 3.882020 6.847550 1.083449 5.657839 3.405863 2.152757 2.717704 5.383406 7.394489 8.240102 8.675759 7.772379 8.474012 2.663402 9.844582 9.509226 7.588372 4.730678 0.000000 10.171640 7.623836 4.810974 3.692731 4.599795 7.540524 8.712796 2.767976 8.216807 3.478367 3.401461 3.900521 2.149363 6.536763 3.407420 5.135189 1.082741 2.154853 5.406134 2.695166 7.278701 7.716760 8.554380 7.743125 8.273258 2.666754 8.705434 8.745679 4.044791 5.371753 4.297105 0.000000 8.637185 5.314669 5.583362 6.359082 3.913842 6.781962 7.642515 6.914588 8.452023 5.814593 3.434197 2.149830 4.599302 5.798955 2.609904 4.993610 4.820246 4.006451 1.090492 5.951695 6.175972 7.243229 7.306091 6.711035 7.596919 4.920728 9.142145 8.796517 8.257460 3.678599 2.351241 5.881366 0.000000 7.250198 3.597929 4.183941 5.609991 2.755007 5.085124 5.974081 6.178752 6.747523 6.692602 2.817066 2.155577 4.156803 4.227405 3.266879 3.547296 4.816067 4.459041 1.094031 5.259881 4.758054 5.508013 5.783727 4.984415 5.954840 5.656555 7.459796 7.153792 7.391640 2.563817 3.522466 5.881802 1.772094 0.000000 7.097938 5.029242 4.980224 5.374629 2.889906 5.758070 6.453485 6.453864 7.714603 6.641415 2.891751 2.161371 4.213967 4.630427 3.220876 4.084428 4.840749 4.441328 1.096303 5.293481 4.716979 6.520226 5.899461 6.298306 7.416489 5.616520 8.613430 8.521474 7.648654 2.299758 3.435335 5.901629 1.766397 1.764400 0.000000 3.276426 5.077840 4.164001 4.110668 2.972717 3.258490 3.311694 5.940397 5.440622 9.456966 4.245325 5.056087 5.039831 2.212755 6.356189 3.025360 6.353211 6.917081 4.920625 4.852065 1.077405 4.632851 2.240605 5.366440 6.718987 8.316818 6.721598 7.313499 6.379204 2.442959 7.108673 7.092201 5.947148 4.767753 4.329774 0.000000 9.170165 6.529127 3.275615 3.149073 4.289807 6.052864 7.278761 1.010229 6.146857 5.723943 3.696641 4.736773 2.538736 5.395961 4.862302 4.090570 2.789561 4.045101 6.056654 2.028655 6.403398 5.938141 7.429908 6.112694 6.461260 4.876049 6.484296 6.640684 2.131321 5.275963 5.871794 2.547316 6.786751 6.099007 6.579931 6.559627 0.000000 8.200040 2.865003 4.613857 7.857736 6.092510 4.605271 5.513895 7.257900 3.869359 10.263707 6.626592 7.031918 7.139604 5.320399 7.866019 5.160463 7.946337 8.282951 6.950035 7.317659 6.532702 3.385082 6.555267 2.149465 1.082743 9.341617 3.387957 2.160850 7.756776 6.557152 8.392039 8.543234 7.513081 5.969265 7.570229 7.434029 6.892038 0.000000 7.448202 5.555605 5.066903 7.432512 7.110806 4.396909 4.883688 6.913830 2.060340 12.063804 7.918151 8.950666 7.963241 5.468704 9.896012 5.756530 9.010380 9.922300 9.259173 7.285300 6.454422 3.248438 6.077076 3.803830 3.386634 11.082609 1.084491 2.159508 6.556746 7.680331 10.752668 9.285304 10.149799 8.484666 9.586117 7.445519 6.932167 4.302567 0.000000 8.756063 4.876812 5.373381 8.338755 7.377094 5.231649 5.985569 7.487431 3.367008 11.569851 7.965029 8.694639 8.139794 6.202554 9.501920 6.173285 8.986252 9.632328 8.885901 7.875780 7.400447 3.802691 7.206951 3.378544 2.154386 10.669626 2.154581 1.082970 7.528575 7.975484 10.193818 9.348352 9.584628 7.996733 9.436756 8.387766 7.187735 2.505670 2.499243 0.000000 9.556129 7.929000 4.507808 3.840048 5.872839 6.711367 7.751954 2.077931 6.299060 7.668866 5.630379 6.845679 4.492141 6.294367 7.075340 5.356341 4.859247 6.207488 8.105106 3.319376 7.179386 6.548830 7.974106 7.075039 7.308711 6.934524 6.554767 7.053313 1.089437 6.802553 8.111400 4.364777 8.932031 8.090401 8.479783 7.400610 2.307956 7.937472 6.650336 7.504815 0.000000 7.812598 6.862037 3.439060 2.891030 4.832373 5.166195 6.096813 2.112150 4.942487 8.290015 4.998242 6.360183 4.174042 4.786170 6.926966 4.117525 5.017651 6.359120 7.418747 2.795816 5.580031 5.188486 6.282269 5.954882 6.414645 7.376740 5.467368 6.185681 1.094174 5.672132 8.001527 4.866039 8.371941 7.305666 7.640054 5.865154 2.762014 7.201562 5.626830 6.828438 1.780632 0.000000 8.795210 8.190603 4.646868 2.746512 5.433096 6.576092 7.458656 2.102384 6.663389 7.717400 5.281361 6.571120 4.166518 5.926232 6.893986 5.125010 4.692555 6.089111 7.808992 2.745234 6.510600 6.791473 7.397660 7.508972 8.037766 6.917023 7.235967 7.905735 1.091525 6.222416 7.961070 4.264592 8.696348 7.939652 7.969279 6.518228 2.924157 8.756301 7.396065 8.534151 1.776274 1.775329 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:4.6388,-2.6626,.234;1.1023,1.5666,-2.5857;-.5403,1.033,.517;-1.7518,-1.238,2.4945;-1.0322,-1.0069,-.3933;2.2591,.4684,.0325;3.4784,-.1153,.0747;-2.7843,.766,2.7411;2.6426,2.5761,.9654;-7.7731,-.3982,-.712;-2.4389,-.883,-.4289;-3.0928,-1.1611,-1.6448;-3.1637,-.498,.7137;1.2484,-.4544,.0641;-4.4785,-1.0408,-1.6965;-.1799,-.0592,.091;-4.5459,-.3601,.633;-5.2042,-.6333,-.5708;-2.3108,-1.5635,-2.867;-2.4903,-.3501,2.054;1.8459,-1.6994,.1368;2.1772,1.8928,-.0693;3.2225,-1.412,.1414;1.6585,2.5047,-1.2133;1.5966,3.892,-1.2572;-6.6236,-.5044,-.6484;2.6007,3.9109,.9158;2.0764,4.6095,-.1678;-2.1577,1.0598,4.0231;-.6273,-1.785,-.8976;-4.9993,-1.2496,-2.6233;-5.1155,-.0759,1.5088;-2.9666,-1.654,-3.7336;-1.5344,-.8277,-3.0962;-1.8128,-2.5294,-2.7223;1.3624,-2.6588,.2185;-3.2707,1.5108,2.2624;1.1925,4.3933,-2.1276;2.9955,4.4359,1.7787;2.0487,5.6921,-.1634;-2.5917,1.9776,4.4182;-1.0773,1.1908,3.9102;-2.3385,.2472,4.7291; 0.1767984 0.0772168 0.0693666 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= 760 756 756 759 760 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= 1.05D-06 NBF= 756 NBsUse= 752 1.00D-06 EigRej= 5.85D-07 NBFU= 752 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= 755 755 755 755 755 MxSgAt= 43 MxSgA2= 43. 1 -4.50876847e-02 1.73377535e+00 -1.43912497e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 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 0.011572604 0.009756621 0.000225240 -0.010171821 0.011412221 -0.001347186 -0.004018686 -0.016298192 0.003780873 0.015433663 0.009010152 -0.004230829 0.000150424 0.006636349 -0.002283979 -0.007521944 -0.007982817 0.001186573 0.012882447 0.001771423 0.014617214 -0.001790551 -0.005133604 0.000116192 0.011052503 -0.001902864 -0.004377252 -0.007643333 -0.003691074 -0.005585647 -0.002541505 -0.000043924 -0.001390906 -0.001611534 0.002580902 0.000302373 0.001118949 -0.001054567 -0.001599618 -0.005968147 -0.001977826 -0.007025856 -0.004428757 0.004021840 0.000834663 0.007419909 0.009304595 0.002185844 0.001007901 -0.004801058 -0.002562657 -0.004968848 -0.002331643 -0.003321437 -0.001649394 0.002967417 0.001993161 -0.012508357 -0.003118384 0.002428100 0.000847170 0.006437246 -0.007029154 -0.003574359 0.001254276 0.000618184 -0.002437092 0.003406747 -0.007275869 0.002650313 -0.005150969 0.002224552 -0.004569694 -0.001261549 0.003106351 0.006199554 0.002862338 0.004314647 0.001724450 -0.007482714 0.004416236 -0.001847442 -0.003255932 0.003120060 0.005522196 -0.005683771 -0.000110637 0.000306613 0.000514480 0.000650341 -0.000816435 0.000201228 -0.000091233 0.000401441 -0.000391177 -0.000215168 -0.001611718 0.000261690 -0.000397579 0.001093041 -0.000819492 0.001646394 0.001825036 0.001185954 -0.000868878 0.000054322 -0.000448820 0.000004512 -0.001704609 -0.000201446 0.000597430 -0.001039908 0.000671943 0.000018215 0.000996188 -0.001155896 0.000303277 -0.000348946 -0.001108577 0.000867012 -0.000800906 -0.002473124 0.000209164 0.000799191 0.001745924 0.001649517 0.000516069 0.001766072 -0.001702239 0.016298192 0.004826336 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4246.18214214717 -4246.18214498749 -0.000002840323 -4246.18214495686 0.000000030630 -4246.18214502769 -0.000000070824 -4246.18214502970 -0.000000002010 -4246.18214503023 -0.000000000537 -4246.18214503012 0.000000000112 -4246.18214503013 -0.000000000010 -4246.18214503 8 4.237022526041e+03 -1.669740201648e+04 4.899974885813e+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) PT250371.100S 2024-08-22T18:53:24.000 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 -0.041750 0.196194 -0.150464 -0.336171 0.206702 0.669348 -0.013729 -0.125148 -0.090879 -0.287915 0.227863 0.147186 0.226944 0.150223 -0.574524 -0.511244 0.031976 1.669329 -0.682076 -0.298018 -0.687591 -1.960893 -0.017250 1.088379 -0.119181 -1.125437 -0.115909 -0.031400 -0.270173 0.346757 0.169717 0.184844 0.172490 0.189250 0.191642 0.192259 0.310349 0.193639 0.170763 0.179082 0.166785 0.181114 0.176917 -0.00000 -482.84588 -101.57484 -62.49862 -56.31910 -56.31504 -56.31494 -19.12125 -19.10258 -14.42443 -14.37059 -14.36520 -14.34697 -14.34019 -14.32721 -10.31275 -10.28821 -10.28005 -10.26410 -10.26410 -10.24838 -10.24596 -10.22900 -10.22781 -10.22597 -10.21347 -10.21193 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0.98525 0.98865 0.99081 0.99884 1.00583 1.01268 1.02148 1.02256 1.03337 1.03517 1.03964 1.04318 1.05391 1.06239 1.06342 1.06910 1.07617 1.08258 1.09621 1.10139 1.10286 1.11201 1.11829 1.13207 1.14116 1.14835 1.15494 1.16323 1.17081 1.17742 1.18494 1.20884 1.21470 1.22045 1.23079 1.23854 1.25261 1.26020 1.26967 1.27573 1.27937 1.29476 1.29951 1.30559 1.31427 1.31439 1.32687 1.33523 1.33784 1.34922 1.35575 1.36326 1.37556 1.38555 1.39169 1.41828 1.42688 1.43602 1.45634 1.46679 1.47510 1.47991 1.48921 1.49386 1.49907 1.51104 1.51285 1.51758 1.53126 1.54104 1.54273 1.55648 1.56595 1.57029 1.57270 1.58099 1.58471 1.58849 1.59164 1.59630 1.61139 1.61414 1.61947 1.63206 1.63293 1.65113 1.65861 1.66404 1.66912 1.67374 1.67532 1.69587 1.70427 1.70740 1.72036 1.72412 1.73522 1.73839 1.74755 1.75401 1.75609 1.76164 1.76645 1.77008 1.78997 1.80190 1.81309 1.81439 1.82296 1.83020 1.83736 1.84932 1.86816 1.88634 1.89431 1.90266 1.90984 1.91617 1.91755 1.92348 1.92831 1.93655 1.94618 1.95613 1.96515 1.97418 1.98432 1.98655 1.99256 2.00140 2.01455 2.01923 2.02822 2.03333 2.04799 2.05713 2.06385 2.06849 2.07346 2.08522 2.09178 2.09375 2.10575 2.10965 2.11549 2.12736 2.13958 2.14568 2.15379 2.16803 2.17739 2.19901 2.21945 2.22086 2.23794 2.25569 2.25919 2.28050 2.29715 2.30280 2.32028 2.33100 2.34064 2.34716 2.36255 2.36876 2.38195 2.39522 2.40520 2.41740 2.42606 2.44146 2.45048 2.46265 2.47079 2.48917 2.49078 2.49375 2.50767 2.53462 2.53855 2.54599 2.55468 2.57082 2.57833 2.58480 2.59936 2.60174 2.61028 2.62259 2.62986 2.63329 2.63830 2.64609 2.65040 2.66507 2.68591 2.69872 2.70439 2.71331 2.71856 2.73451 2.74113 2.75603 2.75697 2.76713 2.76859 2.78046 2.78621 2.79599 2.80980 2.81862 2.82808 2.83431 2.84088 2.84459 2.84816 2.86229 2.87117 2.88425 2.88838 2.88989 2.89422 2.90334 2.91618 2.92959 2.93810 2.96237 2.96494 2.97014 2.97842 2.99105 2.99376 3.00343 3.00984 3.01526 3.02455 3.03012 3.03739 3.05870 3.05932 3.07080 3.07795 3.10120 3.11112 3.12469 3.16047 3.19793 3.20260 3.21246 3.22478 3.23253 3.24449 3.26755 3.29695 3.32912 3.34857 3.35642 3.36690 3.37758 3.38650 3.40036 3.42645 3.45190 3.46295 3.47283 3.50827 3.51368 3.58646 3.60950 3.61840 3.64811 3.65283 3.68421 3.69511 3.72528 3.77122 3.78306 3.79747 3.81544 3.83581 3.84560 3.87516 3.93773 3.95825 3.96663 3.97520 3.98496 4.00699 4.01032 4.02220 4.02558 4.03628 4.04614 4.05433 4.10361 4.12269 4.13903 4.15081 4.21734 4.22848 4.28340 4.29728 4.35165 4.37331 4.38635 4.47792 4.56832 4.60564 4.61071 4.83568 4.84770 4.86571 4.95945 5.03570 5.12153 5.14540 5.20568 5.25813 5.25850 5.37903 5.42197 5.81082 5.83163 6.75498 7.54962 7.61627 7.75249 9.87029 23.57791 23.61336 23.72056 23.86790 23.88731 23.90372 23.91014 23.92352 23.93577 23.94661 23.97067 23.97398 24.01683 24.02732 24.08038 24.12112 24.12915 24.13841 24.45978 26.00926 26.36166 26.79086 35.52587 35.55555 35.61236 35.65971 35.68117 35.88808 48.00687 50.02954 50.04124 215.88259 289.74625 289.81170 289.971781020 .81755 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 -0.044787 0.215584 -0.165579 -0.343338 0.225405 0.695626 -0.035554 -0.124644 -0.091431 -0.284775 -0.072650 0.017295 0.352584 0.198725 -0.580098 -0.448335 -0.121293 1.933120 -0.661396 -0.170357 -0.765899 -1.927402 0.011587 1.145992 -0.212545 -1.164682 -0.131927 -0.025980 -0.269894 0.338029 0.175294 0.186017 0.174821 0.190657 0.193228 0.194581 0.312077 0.197326 0.174599 0.182005 0.168155 0.181611 0.178252 -0.00000 4.03943819e-02 1.71097729e+00 -1.54604038e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1027 4.3489 -3.9296 5.8622 -259.5564 -151.5378 -174.4173 2.3703 -6.9144 15.6830 -64.3859 43.6327 20.7532 2.3703 -6.9144 15.6830 664.2568 85.6235 13.6391 110.9667 21.7426 67.5851 -6.0471 10.1200 -17.4875 -44.1673 -18579.2832 -3345.5376 -2702.2414 -680.4779 -578.0809 -123.7696 -14.2222 -16.9242 144.4492 -2658.7010 -2437.1476 -1119.7224 116.0588 25.3213 -151.1820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4246.182145 8.457E-9 1.224E-5 -24.5383564,29.7436439,-5.2052875,-15.5311703,-24.5686521,-18.8318695 C01 [X(C19H14Br1Cl1N6O2)] -1.3926181 -0.3413875 1.8064842 -0.000002518 -0.000001282 0.000005039 0.000006272 -0.000014469 0.000003628 -0.000006935 -0.000008211 -0.000001578 -0.000009544 -0.000012301 0.000006268 0.000006203 0.000008357 0.000002219 0.000041069 0.000023006 0.000019174 -0.000025177 -0.000016992 -0.000011508 -0.000011674 -0.000027985 -0.000000777 -0.000002081 0.000023448 -0.000014875 0.000001259 -0.000000240 -0.000004230 -0.000014530 -0.000006990 -0.000010246 0.000010594 -0.000005590 -0.000000597 0.000007989 -0.000000857 0.000001811 -0.000036988 -0.000009848 -0.000018018 0.000003682 -0.000001157 -0.000004253 0.000019993 0.000017689 0.000021105 0.000007448 0.000000227 -0.000000778 -0.000003555 0.000005233 0.000001572 -0.000003452 0.000008952 0.000005573 0.000012868 0.000040253 -0.000007175 0.000026738 -0.000005354 0.000016230 -0.000017627 -0.000046248 0.000025164 -0.000011160 0.000017374 -0.000011809 -0.000004738 0.000025722 -0.000014879 0.000005761 -0.000015590 0.000004706 0.000008100 0.000003159 -0.000006032 -0.000014940 -0.000017430 0.000016463 0.000000905 0.000003936 -0.000007198 0.000017849 -0.000007697 0.000000174 -0.000001987 0.000002465 -0.000002584 0.000000692 -0.000001475 -0.000000328 0.000001192 0.000002702 -0.000002891 0.000001945 -0.000003017 -0.000002371 0.000000920 -0.000001585 -0.000001761 -0.000004509 -0.000002647 0.000001215 -0.000002388 0.000003463 0.000005536 -0.000000708 0.000007104 -0.000001456 -0.000004406 -0.000000462 -0.000002685 -0.000002256 0.000000339 -0.000001350 -0.000003011 -0.000002004 -0.000001615 0.000000933 0.000005963 -0.000000541 0.000000577 0.000004553 -0.000003972 0.000001197 0.000005485 -0.000000368 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:3.9067,3.2719,1.155;-1.448,.6827,2.8775;-.4236,-1.2774,.0994;.5536,-1.1473,-2.9932;-.9136,.6175,-1.0842;1.3688,.3152,1.7246;2.3954,1.1096,2.1044;-.4722,-3.1063,-2.4903;1.7816,-1.6776,2.8726;-6.0482,-1.7824,-4.7975;-1.9638,.1007,-1.8752;-3.1748,.8187,-1.9105;-1.8043,-1.0903,-2.6067;.8835,.6602,.492;-4.22,.3208,-2.6831;-.2024,-.1014,-.1697;-2.8704,-1.5829,-3.3529;-4.0776,-.8772,-3.3934;-3.3427,2.0878,-1.1178;-.4668,-1.7792,-2.6978;1.6402,1.7298,.0494;.9176,-.7066,2.618;2.5544,1.9504,1.0949;-.3527,-.6481,3.1967;-.7427,-1.6704,4.0531;-5.1659,-1.3768,-4.17;1.414,-2.6513,3.7109;.1601,-2.6946,4.3135;.7599,-3.8837,-2.4922;-.7848,1.621,-1.0917;-5.1597,.8586,-2.7221;-2.7556,-2.4923,-3.9293;-4.365,2.4595,-1.1944;-3.1126,1.924,-.0609;-2.6723,2.8762,-1.4795;1.5706,2.2395,-.8973;-1.3066,-3.5295,-2.1092;-1.7242,-1.6554,4.51;2.1494,-3.4257,3.8992;-.1038,-3.5086,4.9772;.5058,-4.9354,-2.3655;1.4213,-3.5715,-1.6784;1.2878,-3.756,-3.4391; Gaussian 16 GINC-DEPAZ14 ALCAMI Optimization Cyantraniliprole CONF63 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:3.9067,3.2719,1.155;-1.448,.6827,2.8775;-.4236,-1.2774,.0994;.5536,-1.1473,-2.9932;-.9136,.6175,-1.0842;1.3688,.3152,1.7246;2.3954,1.1096,2.1044;-.4722,-3.1063,-2.4903;1.7816,-1.6776,2.8726;-6.0482,-1.7824,-4.7975;-1.9638,.1007,-1.8752;-3.1748,.8187,-1.9105;-1.8043,-1.0903,-2.6067;.8835,.6602,.492;-4.22,.3208,-2.6831;-.2024,-.1014,-.1697;-2.8704,-1.5829,-3.3529;-4.0776,-.8772,-3.3934;-3.3427,2.0878,-1.1178;-.4668,-1.7792,-2.6978;1.6402,1.7298,.0494;.9176,-.7066,2.618;2.5544,1.9504,1.0949;-.3527,-.6481,3.1968;-.7427,-1.6704,4.0531;-5.1659,-1.3768,-4.17;1.414,-2.6513,3.7109;.1601,-2.6946,4.3135;.7599,-3.8837,-2.4922;-.7848,1.621,-1.0917;-5.1597,.8586,-2.7221;-2.7556,-2.4923,-3.9293;-4.365,2.4595,-1.1944;-3.1126,1.924,-.0609;-2.6723,2.8762,-1.4795;1.5706,2.2395,-.8973;-1.3066,-3.5295,-2.1092;-1.7242,-1.6554,4.51;2.1494,-3.4257,3.8992;-.1038,-3.5086,4.9772;.5058,-4.9354,-2.3655;1.4213,-3.5715,-1.6784;1.2878,-3.756,-3.4391; Optimization Cyantraniliprole CONF63 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 1.8917 1.7529 1.2265 1.236 1.4127 1.3634 1.0118 1.3525 1.3689 1.4304 1.3234 1.3432 1.4569 1.0102 1.3244 1.3364 1.1562 1.4083 1.4068 1.3918 1.5057 1.3914 1.5072 1.4822 1.3829 1.3999 1.0834 1.399 1.0827 1.4274 1.0905 1.094 1.0963 1.4063 1.0774 1.3971 1.3894 1.39 1.0827 1.3918 1.0845 1.083 1.0894 1.0942 1.0915 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 124.7823 116.9591 117.4824 111.9608 118.9215 129.0965 104.4856 121.5727 118.3948 118.3866 118.3778 117.827 121.1023 121.0705 118.5038 120.827 120.6651 119.4556 121.2608 119.0596 122.1517 106.8039 130.9519 120.7581 119.5836 119.651 123.9633 121.7935 114.2433 119.8723 120.1101 119.9826 120.3167 119.8739 119.8081 110.7885 111.0348 111.362 108.4274 107.7542 107.3246 123.044 120.8904 116.0187 103.8352 127.7143 128.3921 115.9778 121.0406 122.9688 120.3641 126.7226 112.9131 121.631 119.7006 118.6664 118.3806 120.2887 121.3275 122.8266 116.2706 120.9015 118.7566 120.6901 120.5524 108.5218 110.9785 110.3507 109.2641 109.065 108.6321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 41 41 -1 -2 179.9891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1171 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 40 130.1002 -50.0728 -39.5219 140.3051 -2.2908 177.7299 167.282 -12.6974 -0.3724 -178.8482 177.1437 0.2854 -4.5754 178.5663 -65.1721 113.5655 116.6494 -64.613 -179.5399 0.3223 5.1697 -177.3053 170.3077 -12.1673 -176.5844 63.3425 -57.1332 18.2764 -101.7967 137.7276 179.405 0.6943 0.7352 -179.6774 -179.8676 -0.599 0.3053 179.5739 178.6932 -6.7952 -1.4854 173.0262 0.9338 179.9451 -178.336 0.6753 -175.0513 -54.5041 65.0335 4.2015 124.7486 -115.7138 1.4202 179.2683 -173.2129 4.6352 -48.9947 133.4229 125.5382 -52.0443 -24.3319 155.6479 151.6847 -28.3354 -0.077 177.3106 -176.5547 0.8329 -0.9979 179.4249 179.9914 0.4142 -0.2043 179.3732 -178.0551 1.5224 179.6943 -0.1574 2.331 -177.5207 -0.7829 179.725 177.8643 -1.6278 -178.39 0.9733 1.1121 -179.5245 0.1977 179.8412 -179.1588 0.4847 -1.1794 179.1766 179.2518 -0.3922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00085 0.00266 0.00465 0.00487 0.00551 0.00678 0.00859 0.00977 0.01173 0.01239 0.01476 0.01592 0.01664 0.01732 0.01788 0.01884 0.01941 0.01988 0.02145 0.02362 0.02383 0.02567 0.02691 0.02737 0.02753 0.02877 0.02919 0.02955 0.03149 0.03491 0.03734 0.04956 0.05098 0.05253 0.05534 0.05584 0.05917 0.05984 0.06008 0.06562 0.08544 0.09572 0.10852 0.11958 0.12059 0.12271 0.12332 0.12700 0.12973 0.13009 0.13355 0.14694 0.14742 0.15589 0.15766 0.16008 0.16041 0.16977 0.17705 0.17753 0.18447 0.18811 0.19015 0.19228 0.19443 0.19574 0.19767 0.20127 0.20494 0.21510 0.21934 0.22387 0.22656 0.23386 0.23573 0.23661 0.24430 0.25691 0.26206 0.27957 0.30973 0.31275 0.32711 0.32787 0.33395 0.33650 0.33767 0.34414 0.34571 0.34660 0.35264 0.35501 0.35765 0.36021 0.36053 0.36245 0.36401 0.36581 0.36855 0.37327 0.37616 0.38804 0.40251 0.42895 0.44040 0.44081 0.45030 0.45249 0.45921 0.46407 0.46473 0.47130 0.47805 0.48681 0.49435 0.50634 0.51002 0.54618 0.54893 0.56397 0.74554 0.77399 1.21547 Angle between quadratic step and forces= 78.04 degrees. 1 2 0.00053497 0.00000021 0.00000016 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 3.57472 3.31257 2.31776 2.33575 2.66954 2.57652 1.91207 2.55585 2.58685 2.70301 2.50091 2.53835 2.75313 1.90906 2.50284 2.52541 2.18484 2.66134 2.65846 2.63020 2.84533 2.62932 2.84817 2.80099 2.61340 2.64547 2.04742 2.64368 2.04608 2.69731 2.06073 2.06742 2.07171 2.65747 2.03600 2.64021 2.62557 2.62664 2.04609 2.63008 2.04939 2.04652 2.05874 2.06769 2.06268 2.17786 2.04132 2.05046 1.95408 2.07557 2.25316 1.82362 2.12184 2.06638 2.06624 2.06608 2.05647 2.11363 2.11308 2.06828 2.10883 2.10600 2.08489 2.11640 2.07798 2.13195 1.86408 2.28554 2.10763 2.08713 2.08830 2.16357 2.12570 1.99392 2.09217 2.09632 2.09409 2.09992 2.09219 2.09105 1.93362 1.93792 1.94363 1.89241 1.88067 1.87317 2.14752 2.10994 2.02491 1.81227 2.22903 2.24087 2.02420 2.11256 2.14621 2.10075 2.21173 1.97071 2.12286 2.08917 2.07112 2.06613 2.09943 2.11757 2.14373 2.02930 2.11013 2.07269 2.10644 2.10404 1.89406 1.93694 1.92598 1.90702 1.90354 1.89599 3.14140 3.14364 2.27068 -0.87393 -0.68979 2.44879 -0.03998 3.10197 2.91962 -0.22161 -0.00650 -3.12149 3.09174 0.00498 -0.07986 3.11657 -1.13747 1.98209 2.03592 -1.12771 -3.13356 0.00562 0.09023 -3.09456 2.97243 -0.21236 -3.08198 1.10554 -0.99716 0.31898 -1.77669 2.40380 3.13121 0.01212 0.01283 -3.13596 -3.13928 -0.01045 0.00533 3.13416 3.11879 -0.11860 -0.02592 3.01988 0.01630 3.14064 -3.11255 0.01179 -3.05522 -0.95128 1.13505 0.07333 2.17727 -2.01959 0.02479 3.12882 -3.02314 0.08090 -0.85512 2.32867 2.19105 -0.90834 -0.42467 2.71657 2.64740 -0.49455 -0.00134 3.09465 -3.08146 0.01454 -0.01742 3.13155 3.14144 0.00723 -0.00357 3.13065 -3.10765 0.02657 3.13626 -0.00275 0.04068 -3.09832 -0.01366 3.13679 3.10432 -0.02841 -3.11349 0.01699 0.01941 -3.13329 0.00345 3.13882 -3.12691 0.00846 -0.02058 3.12722 3.12853 -0.00685 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 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 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00010 0.00003 -0.00004 0.00006 0.00001 0.00001 -0.00011 0.00005 0.00011 0.00004 0.00007 0.00004 -0.00000 -0.00005 0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00010 0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00012 0.00001 0.00013 0.00001 0.00007 -0.00008 0.00004 -0.00011 -0.00001 0.00010 -0.00003 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00009 0.00003 0.00006 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00000 -0.00002 0.00004 0.00001 -0.00000 -0.00004 0.00008 -0.00004 0.00004 -0.00001 -0.00001 -0.00000 -0.00007 0.00008 0.00001 0.00003 -0.00004 0.00004 0.00002 -0.00006 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00000 -0.00002 -0.00004 -0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00002 -0.00046 -0.00043 -0.00060 -0.00057 -0.00012 -0.00020 0.00002 -0.00007 -0.00002 0.00011 0.00002 0.00008 -0.00013 -0.00007 -0.00029 -0.00031 -0.00013 -0.00015 0.00004 -0.00005 -0.00001 0.00001 -0.00008 -0.00006 -0.00127 -0.00127 -0.00123 -0.00118 -0.00119 -0.00114 0.00001 0.00003 -0.00003 -0.00003 -0.00011 -0.00011 -0.00014 -0.00014 0.00014 0.00024 0.00017 0.00027 0.00001 -0.00002 0.00001 -0.00002 0.00048 0.00051 0.00050 0.00048 0.00051 0.00049 -0.00007 -0.00005 -0.00017 -0.00015 -0.00002 -0.00004 0.00008 0.00006 0.00037 0.00045 0.00029 0.00037 -0.00010 0.00010 -0.00003 0.00017 0.00009 0.00010 0.00012 0.00013 -0.00006 -0.00007 -0.00007 -0.00008 -0.00000 0.00010 -0.00020 -0.00011 0.00005 0.00002 0.00003 -0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00010 0.00003 -0.00004 0.00006 0.00001 0.00001 -0.00011 0.00005 0.00011 0.00004 0.00007 0.00004 -0.00000 -0.00005 0.00005 0.00000 -0.00004 -0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00010 0.00003 -0.00002 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00007 -0.00000 -0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00000 -0.00002 -0.00002 0.00001 -0.00012 0.00001 0.00013 0.00001 0.00007 -0.00008 0.00004 -0.00011 -0.00001 0.00010 -0.00003 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00005 0.00002 -0.00001 0.00001 0.00000 -0.00009 0.00003 0.00006 -0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00002 -0.00000 -0.00002 0.00004 0.00001 -0.00000 -0.00004 0.00008 -0.00004 0.00004 -0.00001 -0.00001 -0.00000 -0.00007 0.00008 0.00001 0.00003 -0.00004 0.00004 0.00002 -0.00006 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00000 -0.00002 -0.00004 -0.00000 0.00004 0.00004 -0.00002 -0.00002 0.00002 -0.00046 -0.00043 -0.00060 -0.00057 -0.00012 -0.00020 0.00002 -0.00007 -0.00002 0.00011 0.00002 0.00008 -0.00013 -0.00007 -0.00029 -0.00031 -0.00013 -0.00015 0.00004 -0.00005 -0.00001 0.00001 -0.00008 -0.00006 -0.00127 -0.00127 -0.00123 -0.00118 -0.00119 -0.00114 0.00001 0.00003 -0.00003 -0.00003 -0.00011 -0.00011 -0.00014 -0.00014 0.00014 0.00024 0.00017 0.00027 0.00001 -0.00002 0.00001 -0.00002 0.00048 0.00051 0.00050 0.00048 0.00051 0.00049 -0.00007 -0.00005 -0.00017 -0.00015 -0.00002 -0.00004 0.00008 0.00006 0.00037 0.00045 0.00029 0.00037 -0.00010 0.00010 -0.00003 0.00017 0.00009 0.00010 0.00012 0.00013 -0.00006 -0.00007 -0.00007 -0.00008 -0.00000 0.00010 -0.00020 -0.00011 0.00005 0.00002 0.00003 -0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 3.57470 3.31247 2.31779 2.33571 2.66960 2.57652 1.91208 2.55574 2.58690 2.70311 2.50095 2.53842 2.75317 1.90905 2.50278 2.52546 2.18484 2.66129 2.65845 2.63021 2.84534 2.62931 2.84814 2.80089 2.61343 2.64545 2.04742 2.64369 2.04608 2.69731 2.06072 2.06741 2.07169 2.65740 2.03600 2.64019 2.62558 2.62663 2.04609 2.63005 2.04938 2.04651 2.05872 2.06767 2.06270 2.17775 2.04133 2.05058 1.95409 2.07564 2.25308 1.82366 2.12173 2.06637 2.06634 2.06605 2.05647 2.11361 2.11310 2.06828 2.10884 2.10600 2.08488 2.11643 2.07797 2.13197 1.86403 2.28556 2.10762 2.08713 2.08831 2.16348 2.12573 1.99398 2.09217 2.09633 2.09407 2.09993 2.09222 2.09102 1.93360 1.93792 1.94361 1.89245 1.88068 1.87317 2.14748 2.11002 2.02487 1.81230 2.22902 2.24085 2.02419 2.11248 2.14629 2.10076 2.21176 1.97067 2.12290 2.08919 2.07106 2.06614 2.09940 2.11758 2.14371 2.02929 2.11016 2.07271 2.10642 2.10403 1.89404 1.93690 1.92598 1.90706 1.90359 1.89597 3.14139 3.14366 2.27022 -0.87436 -0.69039 2.44821 -0.04010 3.10177 2.91964 -0.22168 -0.00652 -3.12138 3.09176 0.00506 -0.07999 3.11650 -1.13776 1.98178 2.03578 -1.12786 -3.13352 0.00558 0.09022 -3.09455 2.97235 -0.21242 -3.08325 1.10426 -0.99839 0.31780 -1.77787 2.40266 3.13122 0.01215 0.01280 -3.13599 -3.13939 -0.01057 0.00519 3.13402 3.11893 -0.11836 -0.02576 3.02014 0.01631 3.14061 -3.11254 0.01176 -3.05474 -0.95076 1.13555 0.07381 2.17778 -2.01909 0.02472 3.12877 -3.02330 0.08074 -0.85514 2.32863 2.19113 -0.90829 -0.42430 2.71702 2.64768 -0.49418 -0.00145 3.09475 -3.08149 0.01471 -0.01733 3.13165 3.14157 0.00736 -0.00363 3.13059 -3.10772 0.02649 3.13626 -0.00265 0.04048 -3.09843 -0.01361 3.13681 3.10435 -0.02841 -3.11355 0.01696 0.01939 -3.13329 0.00346 3.13883 -3.12692 0.00845 -0.02057 3.12724 3.12854 -0.00683 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000006 0.002471 0.000535 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.075027e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 787 A 756 A 756 1231 787 119 119 3314.2730335105 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 -0.0522256454 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.192211 0.000000 6.368766 3.550929 0.000000 6.926741 6.466817 3.245906 0.000000 5.940949 3.998134 2.287297 2.985103 0.000000 3.937901 3.065727 2.896558 5.006051 3.631787 0.000000 2.803713 3.943579 4.202892 5.871224 4.621585 1.352498 0.000000 8.552427 6.642419 3.170794 2.267745 4.004735 5.732476 6.863563 0.000000 5.653640 4.000184 3.565535 6.016321 5.309190 2.336608 2.955570 5.990107 0.000000 12.652217 9.281378 7.474780 6.873377 6.775886 10.097028 11.282533 6.178016 10.961176 0.000000 7.328090 4.815839 2.858412 3.023997 1.412662 4.910217 5.988127 3.589935 6.303264 5.363654 0.000000 8.097067 5.091604 4.000343 4.351819 2.415857 5.840473 6.872489 4.800575 7.326297 4.832948 1.408318 0.000000 8.111393 5.774694 3.043826 2.390019 2.455173 5.550160 6.683725 2.419099 6.574675 4.825928 1.406799 2.451005 0.000000 4.049701 3.335700 2.370001 3.939828 2.390720 1.368900 2.255638 4.991856 3.455362 9.055034 3.744768 4.718710 4.459879 0.000000 9.459498 6.223664 4.970823 5.003809 3.684635 7.117674 8.203980 5.082034 8.418840 3.498100 2.406535 1.391840 2.798631 6.020041 0.000000 5.478895 3.384033 1.226507 3.104409 1.363434 2.496075 3.658775 3.806215 3.959277 7.643073 2.460093 3.565413 3.079492 1.482219 4.757748 0.000000 9.477274 6.780382 4.242503 3.470251 3.717200 6.881430 8.047384 2.969114 7.772129 3.496522 2.416627 2.818006 1.391374 5.822891 2.427776 4.409742 0.000000 10.082193 6.976455 5.070673 4.656277 4.192487 7.568217 8.721948 4.333932 8.615817 2.583523 2.780141 2.426924 2.414960 6.486242 1.399924 5.100098 1.398975 0.000000 7.689068 4.639617 4.618197 5.400391 2.839706 5.780950 6.653253 6.091122 7.507304 5.986504 2.534505 1.505684 3.831977 4.742348 2.518327 3.943766 4.323537 3.809078 0.000000 7.712607 6.173057 2.842165 1.236024 2.923474 5.226173 6.292709 1.343235 6.007849 5.963327 2.539939 3.834293 1.507184 4.236548 4.300672 3.045626 2.498938 3.786159 5.071522 0.000000 2.955883 4.316460 3.647611 4.326148 3.007355 2.209305 2.275574 5.856629 4.427310 9.743730 4.398501 5.277827 5.183889 1.382949 6.617649 2.607019 6.549431 7.165329 5.130331 4.929420 0.000000 5.186859 2.755652 2.909898 5.640185 4.337361 1.430371 2.397159 5.812460 1.324444 10.230812 5.398369 6.291334 5.903692 2.527733 7.453234 3.064589 7.125152 7.817725 6.317813 5.596786 3.613339 0.000000 1.891659 4.561168 4.503156 5.505613 4.307255 2.115694 1.323426 6.898182 4.113432 11.075224 5.714653 6.567880 6.476642 2.195512 7.925979 3.661874 7.854685 8.492550 6.300108 6.117372 1.406272 3.472619 0.000000 6.138197 1.752936 3.161387 6.275792 4.499237 2.461486 3.440186 6.196738 2.391671 9.880987 5.374068 6.016585 5.998596 3.248963 7.103971 3.413856 7.078862 7.573411 5.919500 6.003119 4.419541 1.397138 4.429642 0.000000 7.378431 2.723348 3.985939 7.183574 5.626335 3.717923 4.623107 6.704578 2.786667 10.319639 6.306509 6.904685 6.768827 4.556066 7.837843 4.537126 7.706065 8.197583 6.900857 6.757364 5.767956 2.396830 5.721200 1.389390 0.000000 11.501239 8.229905 6.381855 5.843839 5.619766 8.961672 10.135311 5.276645 9.897275 1.156167 4.207493 3.727003 3.718389 7.904351 2.446978 6.501229 2.445346 1.427357 4.964238 4.940732 8.589412 9.139741 9.919371 8.829897 9.341875 0.000000 6.915911 4.472254 4.278647 6.924378 6.252643 3.570390 4.205716 6.497720 1.336387 11.350478 7.084270 8.043471 7.259946 4.648572 9.025355 4.916656 8.330335 9.152891 8.270494 6.735669 5.714191 2.285292 5.414788 2.719944 2.393819 10.345445 0.000000 7.720854 4.006838 4.484128 7.479047 6.423254 4.150000 4.934409 6.845527 2.395731 11.062852 7.115070 7.886873 7.370377 5.136373 8.788023 5.191825 8.318249 8.980916 8.039903 7.098502 6.320518 2.720399 6.137469 2.387107 1.389958 10.103124 1.391777 0.000000 8.625895 7.386513 3.861336 2.789452 5.004289 5.981872 6.981162 1.456892 5.889969 7.488721 4.865617 6.158949 3.793558 5.437632 6.520171 4.541538 4.383267 5.766496 7.374207 2.444597 6.224598 6.019376 7.079875 6.638623 7.070931 6.649407 6.358147 6.934814 0.000000 5.457339 4.132115 3.154381 3.615311 1.011822 3.778108 4.537629 4.939749 5.760412 7.281525 2.077357 2.650734 3.268973 2.492782 4.002967 2.038626 4.441640 4.730889 2.600346 3.773825 2.682231 4.698658 4.004974 4.870955 6.107672 6.136600 6.793508 6.980926 5.886342 0.000000 10.151572 6.720297 5.912229 6.061221 4.557432 7.917632 8.968695 6.143778 9.268962 3.474430 3.391958 2.144771 3.882020 6.847550 1.083449 5.657839 3.405863 2.152757 2.717704 5.383406 7.394489 8.240102 8.675759 7.772379 8.474012 2.663402 9.844582 9.509226 7.588372 4.730678 0.000000 10.171640 7.623836 4.810974 3.692731 4.599795 7.540524 8.712796 2.767976 8.216807 3.478367 3.401461 3.900521 2.149363 6.536763 3.407420 5.135189 1.082741 2.154853 5.406134 2.695166 7.278701 7.716760 8.554380 7.743125 8.273258 2.666754 8.705434 8.745679 4.044791 5.371753 4.297105 0.000000 8.637185 5.314669 5.583362 6.359082 3.913842 6.781962 7.642515 6.914588 8.452023 5.814593 3.434197 2.149830 4.599302 5.798955 2.609904 4.993610 4.820246 4.006451 1.090492 5.951695 6.175972 7.243229 7.306091 6.711035 7.596919 4.920728 9.142145 8.796517 8.257460 3.678599 2.351241 5.881366 0.000000 7.250198 3.597929 4.183941 5.609991 2.755007 5.085124 5.974081 6.178752 6.747523 6.692602 2.817066 2.155577 4.156803 4.227405 3.266879 3.547296 4.816067 4.459041 1.094031 5.259881 4.758054 5.508013 5.783727 4.984415 5.954840 5.656555 7.459796 7.153792 7.391640 2.563817 3.522466 5.881802 1.772094 0.000000 7.097938 5.029242 4.980224 5.374629 2.889906 5.758070 6.453485 6.453864 7.714603 6.641415 2.891751 2.161371 4.213967 4.630427 3.220876 4.084428 4.840749 4.441328 1.096303 5.293481 4.716979 6.520226 5.899461 6.298306 7.416489 5.616520 8.613430 8.521474 7.648654 2.299758 3.435335 5.901629 1.766397 1.764400 0.000000 3.276426 5.077840 4.164001 4.110668 2.972717 3.258490 3.311694 5.940397 5.440622 9.456966 4.245325 5.056087 5.039831 2.212755 6.356189 3.025360 6.353211 6.917081 4.920625 4.852065 1.077405 4.632851 2.240605 5.366440 6.718987 8.316818 6.721598 7.313499 6.379204 2.442959 7.108673 7.092201 5.947148 4.767753 4.329774 0.000000 9.170165 6.529127 3.275615 3.149073 4.289807 6.052864 7.278761 1.010229 6.146857 5.723943 3.696641 4.736773 2.538736 5.395961 4.862302 4.090570 2.789561 4.045101 6.056654 2.028655 6.403398 5.938141 7.429908 6.112694 6.461260 4.876049 6.484296 6.640684 2.131321 5.275963 5.871794 2.547316 6.786751 6.099007 6.579931 6.559627 0.000000 8.200040 2.865003 4.613857 7.857736 6.092510 4.605271 5.513895 7.257900 3.869359 10.263707 6.626592 7.031918 7.139604 5.320399 7.866019 5.160463 7.946337 8.282951 6.950035 7.317659 6.532702 3.385082 6.555267 2.149465 1.082743 9.341617 3.387957 2.160850 7.756776 6.557152 8.392039 8.543234 7.513081 5.969265 7.570229 7.434029 6.892038 0.000000 7.448202 5.555605 5.066903 7.432512 7.110806 4.396909 4.883688 6.913830 2.060340 12.063804 7.918151 8.950666 7.963241 5.468704 9.896012 5.756530 9.010380 9.922300 9.259173 7.285300 6.454422 3.248438 6.077076 3.803830 3.386634 11.082609 1.084491 2.159508 6.556746 7.680331 10.752668 9.285304 10.149799 8.484666 9.586117 7.445519 6.932167 4.302567 0.000000 8.756063 4.876812 5.373381 8.338755 7.377094 5.231649 5.985569 7.487431 3.367008 11.569851 7.965029 8.694639 8.139794 6.202554 9.501920 6.173285 8.986252 9.632328 8.885901 7.875780 7.400447 3.802691 7.206951 3.378544 2.154386 10.669626 2.154581 1.082970 7.528575 7.975484 10.193818 9.348352 9.584628 7.996733 9.436756 8.387766 7.187735 2.505670 2.499243 0.000000 9.556129 7.929000 4.507808 3.840048 5.872839 6.711367 7.751954 2.077931 6.299060 7.668866 5.630379 6.845679 4.492141 6.294367 7.075340 5.356341 4.859247 6.207488 8.105106 3.319376 7.179386 6.548830 7.974106 7.075039 7.308711 6.934524 6.554767 7.053313 1.089437 6.802553 8.111400 4.364777 8.932031 8.090401 8.479783 7.400610 2.307956 7.937472 6.650336 7.504815 0.000000 7.812598 6.862037 3.439060 2.891030 4.832373 5.166195 6.096813 2.112150 4.942487 8.290015 4.998242 6.360183 4.174042 4.786170 6.926966 4.117525 5.017651 6.359120 7.418747 2.795816 5.580031 5.188486 6.282269 5.954882 6.414645 7.376740 5.467368 6.185681 1.094174 5.672132 8.001527 4.866039 8.371941 7.305666 7.640054 5.865154 2.762014 7.201562 5.626830 6.828438 1.780632 0.000000 8.795210 8.190603 4.646868 2.746512 5.433096 6.576092 7.458656 2.102384 6.663389 7.717400 5.281361 6.571120 4.166518 5.926232 6.893986 5.125010 4.692555 6.089111 7.808992 2.745234 6.510600 6.791473 7.397660 7.508972 8.037766 6.917023 7.235967 7.905735 1.091525 6.222416 7.961070 4.264592 8.696348 7.939652 7.969279 6.518228 2.924157 8.756301 7.396065 8.534151 1.776274 1.775329 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:4.6388,-2.6626,.234;1.1023,1.5666,-2.5857;-.5403,1.033,.517;-1.7518,-1.238,2.4945;-1.0322,-1.0069,-.3933;2.2591,.4684,.0325;3.4784,-.1153,.0747;-2.7843,.766,2.7411;2.6426,2.5761,.9654;-7.7731,-.3982,-.712;-2.4389,-.883,-.4289;-3.0928,-1.1611,-1.6448;-3.1637,-.498,.7137;1.2484,-.4544,.0641;-4.4785,-1.0408,-1.6965;-.1799,-.0592,.091;-4.5459,-.3601,.633;-5.2042,-.6333,-.5708;-2.3108,-1.5635,-2.867;-2.4903,-.3501,2.054;1.8459,-1.6994,.1368;2.1772,1.8928,-.0693;3.2225,-1.412,.1414;1.6585,2.5047,-1.2133;1.5966,3.892,-1.2572;-6.6236,-.5044,-.6484;2.6007,3.9109,.9158;2.0764,4.6095,-.1678;-2.1577,1.0598,4.0231;-.6273,-1.785,-.8976;-4.9993,-1.2496,-2.6233;-5.1155,-.0759,1.5088;-2.9666,-1.654,-3.7336;-1.5344,-.8277,-3.0962;-1.8128,-2.5294,-2.7223;1.3624,-2.6588,.2185;-3.2707,1.5108,2.2624;1.1925,4.3933,-2.1276;2.9955,4.4359,1.7787;2.0487,5.6921,-.1634;-2.5917,1.9776,4.4182;-1.0773,1.1908,3.9102;-2.3385,.2472,4.7291; 0.1767984 0.0772168 0.0693666 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= 1.05D-06 NBF= 756 NBsUse= 752 1.00D-06 EigRej= 5.85D-07 NBFU= 752 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= 761 755 755 760 761 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18214503018 -4246.18214503009 0.000000000097 -4246.18214503 2 4.237022525729e+03 -1.669740201841e+04 4.899974888054e+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= 740000000 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= 7.53D-14 1.00D-09 XBig12= 4.31D+02 1.17D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 7.53D-14 1.00D-09 XBig12= 1.02D+02 1.59D+00. 129 vectors produced by pass 2 Test12= 7.53D-14 1.00D-09 XBig12= 3.52D+00 1.20D-01. 129 vectors produced by pass 3 Test12= 7.53D-14 1.00D-09 XBig12= 1.89D-02 1.07D-02. 129 vectors produced by pass 4 Test12= 7.53D-14 1.00D-09 XBig12= 7.05D-05 7.14D-04. 122 vectors produced by pass 5 Test12= 7.53D-14 1.00D-09 XBig12= 1.72D-07 2.64D-05. 70 vectors produced by pass 6 Test12= 7.53D-14 1.00D-09 XBig12= 3.00D-10 1.44D-06. 3 vectors produced by pass 7 Test12= 7.53D-14 1.00D-09 XBig12= 4.69D-13 7.70D-08. 2 vectors produced by pass 8 Test12= 7.53D-14 1.00D-09 XBig12= 8.89D-16 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 6.39D-14 Solved reduced A of dimension 842 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 418.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 493.522 -22.481 397.455 45.050 39.481 365.398 540.830 -34.959 463.665 49.998 44.101 422.859 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT176140.300S 2024-08-23T01:06:46.000 -482.84588 -101.57484 -62.49862 -56.31910 -56.31504 -56.31494 -19.12125 -19.10258 -14.42443 -14.37059 -14.36520 -14.34697 -14.34019 -14.32721 -10.31275 -10.28821 -10.28005 -10.26410 -10.26410 -10.24838 -10.24596 -10.22900 -10.22781 -10.22597 -10.21347 -10.21193 -10.21016 -10.20720 -10.20340 -10.20075 -10.20051 -10.19676 -10.17466 -9.48960 -8.70831 -7.25429 -7.24437 -7.24396 -6.54012 -6.52657 -6.52632 -2.65100 -2.64709 -2.64691 -2.63614 -2.63614 -1.09547 -1.07263 -1.05102 -0.98473 -0.96863 -0.93326 -0.92976 -0.90002 -0.88751 -0.88133 -0.83350 -0.81816 -0.80661 -0.80240 -0.79513 -0.75505 -0.72377 -0.70755 -0.69712 -0.67037 -0.65893 -0.64429 -0.63904 -0.61737 -0.59804 -0.59074 -0.58619 -0.56317 -0.54157 -0.53233 -0.52218 -0.51376 -0.50983 -0.49820 -0.47782 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0.68242 0.68515 0.68590 0.68985 0.69290 0.69963 0.70053 0.70465 0.70708 0.71133 0.71784 0.72133 0.72565 0.72955 0.73207 0.73757 0.74429 0.74748 0.75150 0.75453 0.75740 0.76111 0.76944 0.77361 0.77617 0.77922 0.78751 0.79237 0.79730 0.80635 0.81525 0.81737 0.83566 0.83650 0.84438 0.84900 0.85460 0.86072 0.86934 0.87516 0.87917 0.88351 0.89106 0.89478 0.89891 0.90048 0.90633 0.90988 0.91520 0.91746 0.92463 0.93095 0.93669 0.94260 0.94710 0.95169 0.95350 0.96196 0.96445 0.96539 0.97180 0.97825 0.98525 0.98865 0.99081 0.99884 1.00583 1.01268 1.02148 1.02256 1.03337 1.03517 1.03964 1.04318 1.05391 1.06239 1.06342 1.06910 1.07617 1.08258 1.09621 1.10139 1.10286 1.11201 1.11829 1.13207 1.14116 1.14835 1.15494 1.16323 1.17081 1.17742 1.18494 1.20884 1.21470 1.22045 1.23079 1.23854 1.25261 1.26020 1.26967 1.27573 1.27937 1.29476 1.29951 1.30559 1.31427 1.31439 1.32687 1.33523 1.33784 1.34922 1.35575 1.36326 1.37556 1.38555 1.39169 1.41828 1.42688 1.43602 1.45634 1.46679 1.47510 1.47991 1.48921 1.49386 1.49907 1.51104 1.51285 1.51758 1.53126 1.54104 1.54273 1.55648 1.56595 1.57029 1.57270 1.58099 1.58471 1.58849 1.59164 1.59630 1.61139 1.61414 1.61947 1.63206 1.63293 1.65113 1.65861 1.66404 1.66912 1.67374 1.67532 1.69587 1.70427 1.70740 1.72036 1.72412 1.73522 1.73839 1.74755 1.75401 1.75609 1.76164 1.76645 1.77008 1.78997 1.80190 1.81309 1.81439 1.82296 1.83020 1.83736 1.84932 1.86816 1.88634 1.89431 1.90266 1.90984 1.91617 1.91755 1.92348 1.92831 1.93655 1.94618 1.95613 1.96515 1.97418 1.98432 1.98655 1.99256 2.00140 2.01455 2.01923 2.02822 2.03333 2.04799 2.05713 2.06385 2.06849 2.07346 2.08522 2.09178 2.09375 2.10575 2.10965 2.11549 2.12736 2.13958 2.14568 2.15379 2.16803 2.17739 2.19901 2.21945 2.22086 2.23794 2.25569 2.25919 2.28050 2.29715 2.30280 2.32028 2.33100 2.34064 2.34716 2.36255 2.36876 2.38195 2.39522 2.40520 2.41740 2.42606 2.44146 2.45048 2.46265 2.47079 2.48917 2.49078 2.49375 2.50767 2.53462 2.53855 2.54599 2.55468 2.57082 2.57833 2.58480 2.59936 2.60174 2.61028 2.62259 2.62986 2.63329 2.63830 2.64609 2.65040 2.66507 2.68591 2.69872 2.70439 2.71331 2.71856 2.73451 2.74113 2.75603 2.75697 2.76713 2.76859 2.78046 2.78621 2.79599 2.80980 2.81862 2.82808 2.83431 2.84088 2.84459 2.84816 2.86229 2.87117 2.88425 2.88838 2.88989 2.89422 2.90334 2.91618 2.92959 2.93810 2.96237 2.96494 2.97014 2.97842 2.99105 2.99376 3.00343 3.00984 3.01526 3.02455 3.03012 3.03739 3.05870 3.05932 3.07080 3.07795 3.10120 3.11112 3.12469 3.16047 3.19793 3.20260 3.21246 3.22478 3.23253 3.24449 3.26755 3.29695 3.32912 3.34857 3.35642 3.36690 3.37758 3.38650 3.40036 3.42645 3.45190 3.46295 3.47283 3.50827 3.51368 3.58646 3.60950 3.61840 3.64811 3.65283 3.68421 3.69511 3.72528 3.77122 3.78306 3.79747 3.81544 3.83581 3.84560 3.87516 3.93773 3.95825 3.96663 3.97520 3.98496 4.00699 4.01032 4.02220 4.02558 4.03628 4.04614 4.05433 4.10361 4.12269 4.13903 4.15081 4.21734 4.22848 4.28340 4.29728 4.35165 4.37331 4.38635 4.47792 4.56832 4.60564 4.61071 4.83568 4.84770 4.86571 4.95945 5.03570 5.12153 5.14540 5.20568 5.25813 5.25850 5.37903 5.42197 5.81082 5.83163 6.75498 7.54962 7.61627 7.75249 9.87029 23.57791 23.61336 23.72056 23.86790 23.88731 23.90372 23.91014 23.92352 23.93577 23.94661 23.97067 23.97398 24.01683 24.02732 24.08038 24.12112 24.12915 24.13841 24.45978 26.00926 26.36166 26.79086 35.52587 35.55555 35.61236 35.65971 35.68117 35.88808 48.00687 50.02954 50.04124 215.88259 289.74625 289.81170 289.971781020 .81755 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 -0.044787 0.215584 -0.165579 -0.343338 0.225405 0.695626 -0.035554 -0.124644 -0.091431 -0.284775 -0.072649 0.017295 0.352584 0.198725 -0.580098 -0.448335 -0.121293 1.933120 -0.661396 -0.170357 -0.765899 -1.927402 0.011587 1.145992 -0.212545 -1.164683 -0.131927 -0.025980 -0.269894 0.338029 0.175294 0.186017 0.174821 0.190657 0.193228 0.194581 0.312077 0.197326 0.174599 0.182005 0.168155 0.181611 0.178252 -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 -0.044787 0.215584 -0.165579 -0.343338 0.563434 0.695626 -0.035554 0.187433 -0.091431 -0.284775 -0.072649 0.017295 0.352584 0.198725 -0.404805 -0.448335 0.064724 1.933120 -0.102691 -0.170357 -0.571318 -1.927402 0.011587 1.145992 -0.015218 -1.164683 0.042671 0.156024 0.258124 0.00000 4.03942496e-02 1.71097663e+00 -1.54604066e+00 4.93522113e+02 -2.24811303e+01 3.97454893e+02 4.50501704e+01 3.94807109e+01 3.65397843e+02 -5.7878 -0.0026 0.0016 0.0032 7.2459 8.7424 15.4928 20.8158 26.2431 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 15.2655 20.7309 26.2326 33.3777 48.7756 58.2741 67.4332 71.4705 86.8624 105.7846 111.0944 123.4543 124.6339 135.9584 154.8006 168.2724 176.9761 187.1052 213.8009 216.7238 244.8330 265.3054 267.6999 276.6566 308.9355 317.6206 333.3167 339.1172 364.6158 388.2394 406.4925 435.9188 457.7299 471.4053 473.8119 490.5570 491.6878 510.5054 544.9073 554.9722 565.4333 568.6040 598.8815 621.3149 641.1018 651.3310 666.7954 680.7993 739.0302 755.9609 768.1189 772.1671 780.1460 785.9739 813.3917 814.4247 833.4793 894.3381 916.9667 929.4518 940.6598 964.6727 976.9894 979.4938 1009.8429 1030.6590 1038.3408 1059.8144 1062.6614 1078.6637 1097.0320 1118.4717 1146.6308 1155.3449 1156.4953 1173.0627 1190.2917 1242.2222 1253.7256 1257.3663 1285.0728 1294.3579 1297.3572 1312.0717 1329.0392 1343.5918 1365.7691 1376.1119 1415.5980 1437.8352 1444.9041 1452.3150 1464.1063 1468.0735 1472.5602 1478.2346 1484.4231 1492.3183 1506.8229 1538.8456 1552.5294 1561.9908 1603.6635 1610.2630 1624.1112 1633.8548 1659.5440 1698.8069 2322.2181 3018.6277 3034.2180 3072.1358 3098.3185 3119.7003 3139.6087 3180.9666 3193.9744 3200.0179 3201.4044 3211.8410 3266.2782 3589.4688 3610.8207 6.2379 10.1475 8.3944 8.1474 5.1328 5.5078 8.0524 7.2193 4.3946 3.4470 7.2676 1.4088 6.3665 6.1116 5.1268 5.6020 6.6612 5.9781 7.5594 1.2172 3.6869 6.7558 4.5236 8.2855 6.8762 5.4112 6.7141 8.5613 4.8357 6.4125 6.1254 8.1574 5.4648 5.7181 5.7897 1.3926 4.3594 5.7856 3.0648 2.4657 2.0778 5.2326 4.5758 5.3190 5.6674 5.1526 6.0238 8.6385 5.4265 4.9005 5.1505 6.5459 5.2995 6.2652 1.5264 3.1988 1.8836 4.7255 1.4818 1.6372 3.2528 1.3599 8.9290 6.2087 1.3862 1.8555 8.0678 4.9771 1.6738 2.5815 3.1607 1.4342 1.3021 2.4524 1.6288 2.2364 1.6784 3.0496 2.6590 3.2276 2.0026 2.1044 2.8917 5.9527 4.2621 3.9887 6.7690 6.8269 1.2561 3.1234 3.4866 1.2295 2.1424 1.9133 1.0427 1.2181 3.7460 1.0809 1.5516 3.3175 2.9692 2.0296 6.3737 6.3402 4.4640 4.7809 7.5512 7.2994 12.6782 1.0424 1.0378 1.0970 1.1007 1.1006 1.1039 1.0907 1.0930 1.0921 1.0930 1.0981 1.1006 1.0780 1.0792 0.0009 0.0026 0.0034 0.0053 0.0072 0.0110 0.0216 0.0217 0.0195 0.0227 0.0528 0.0127 0.0583 0.0666 0.0724 0.0935 0.1229 0.1233 0.2036 0.0337 0.1302 0.2802 0.1910 0.3736 0.3867 0.3216 0.4395 0.5801 0.3788 0.5695 0.5963 0.9133 0.6746 0.7487 0.7658 0.1974 0.6209 0.8884 0.5362 0.4474 0.3914 0.9968 0.9669 1.2098 1.3724 1.2879 1.5780 2.3590 1.7462 1.6500 1.7904 2.2995 1.9004 2.2803 0.5950 1.2501 0.7710 2.2269 0.7341 0.8333 1.6958 0.7456 5.0215 3.5096 0.8329 1.1613 5.1249 3.2937 1.1136 1.7697 2.2412 1.0571 1.0087 1.9287 1.2836 1.8132 1.4010 2.7726 2.4625 3.0064 1.9484 2.0773 2.8676 6.0378 4.4355 4.2424 7.4393 7.6170 1.4830 3.8044 4.2887 1.5279 2.7058 2.4296 1.3321 1.5682 4.8634 1.4183 2.0756 4.6286 4.2167 2.9176 9.6576 9.6860 6.9376 7.5194 12.2531 12.4116 40.2824 5.5964 5.6292 6.1001 6.2253 6.3111 6.4112 6.5023 6.5693 6.5890 6.6003 6.6743 6.9183 8.1833 8.2899 0.1843 0.1628 0.7397 0.5847 5.5067 15.8065 2.4128 4.1078 9.1005 0.2445 21.8539 2.7803 5.1710 8.2200 5.6046 4.9336 2.0612 2.3221 3.6658 2.2575 13.8826 6.0239 8.0520 13.5197 5.5442 16.6046 14.0873 5.7632 2.1505 9.6816 16.4696 26.6673 24.6753 4.2820 0.7582 112.2304 12.2985 6.0524 29.8575 59.8983 92.5090 11.6187 7.3541 5.0225 6.9651 18.7688 2.4291 3.7634 5.9597 45.3549 11.4008 45.0052 15.6992 11.5442 35.4507 83.0177 31.4126 21.6395 14.5541 19.0695 9.3407 0.3724 55.9042 21.8197 0.9918 4.4617 56.4670 72.4583 3.8378 7.6487 59.7446 5.2068 5.2885 17.1820 15.7618 68.5081 5.4720 22.0370 26.4065 10.2793 82.3865 65.2135 233.7357 66.5529 153.8777 104.8750 170.5517 137.7722 1.1868 4.9769 35.5114 40.4703 96.8649 25.8107 18.3951 84.0163 296.4089 19.2571 257.3538 83.8101 463.0427 392.6154 2.5101 58.0168 212.7085 74.7419 489.8504 482.2218 274.7765 16.8708 41.4630 11.7548 27.3454 19.1828 16.0033 10.2643 0.7836 4.5822 0.2923 1.8330 10.6150 117.9287 106.5600 -0.02 -0.03 -0.07 0.08 0.08 0.02 -0.00 0.01 -0.04 0.00 0.16 0.03 -0.01 -0.01 0.00 -0.00 -0.01 0.02 -0.00 -0.02 0.00 -0.02 0.17 -0.09 -0.02 -0.04 0.10 -0.02 -0.15 0.02 -0.01 -0.02 0.01 -0.01 -0.11 0.03 -0.01 0.04 -0.01 -0.01 -0.00 -0.01 -0.01 -0.14 0.03 -0.00 0.00 -0.02 -0.01 0.01 -0.01 -0.01 -0.08 0.01 -0.02 -0.18 0.05 -0.01 0.13 -0.02 -0.01 -0.01 -0.04 0.01 -0.00 0.06 -0.01 -0.02 -0.03 0.05 0.03 0.07 0.06 0.04 0.11 -0.02 -0.12 0.01 -0.01 -0.04 0.14 0.03 -0.00 0.14 -0.02 0.26 -0.11 -0.01 -0.01 0.01 -0.02 -0.21 0.05 -0.01 0.05 -0.03 -0.03 -0.28 0.07 -0.05 -0.17 -0.02 0.02 -0.15 0.12 -0.02 -0.01 -0.07 -0.02 0.13 -0.14 0.09 0.07 0.11 -0.03 -0.07 0.16 0.04 -0.00 0.17 -0.03 0.27 -0.17 -0.02 0.27 -0.13 0.00 0.30 -0.06 -0.09 -0.02 0.12 0.15 0.09 -0.08 -0.03 0.07 -0.16 0.13 -0.05 -0.12 -0.02 0.06 -0.14 -0.01 0.03 -0.03 -0.03 0.01 0.04 0.09 -0.09 -0.01 -0.01 0.01 0.02 -0.07 -0.20 0.24 -0.03 0.03 -0.07 -0.08 0.04 -0.05 0.02 -0.04 -0.03 -0.03 0.05 -0.09 -0.09 -0.01 0.03 -0.03 0.07 -0.14 0.01 -0.09 0.05 -0.05 -0.08 0.08 -0.13 0.10 -0.10 0.08 -0.06 -0.06 -0.06 0.04 -0.06 0.02 0.03 -0.02 -0.06 0.01 0.03 0.10 0.06 -0.04 0.14 0.06 -0.03 -0.06 -0.14 0.16 0.02 0.01 0.03 0.10 0.04 0.01 0.15 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1.227 0.632 39 0.900 1.151 0.555 40 0.910 1.129 0.534 41 0.921 1.106 0.513 42 0.925 1.099 0.507 43 0.957 1.034 0.452 0.847793e+28 27.928290 64.307264 0.745793e+12 11.872618 27.337713 0.100000e+01 0.000000 0.000000 0.403064e+09 8.605374 19.814605 0.282032e+08 7.450298 17.154945 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1027 4.3489 -3.9296 5.8622 -259.5564 -151.5378 -174.4173 2.3703 -6.9144 15.6830 -64.3859 43.6327 20.7532 2.3703 -6.9144 15.6830 664.2566 85.6235 13.6391 110.9667 21.7426 67.5851 -6.0471 10.1200 -17.4875 -44.1673 -18579.2813 -3345.5374 -2702.2414 -680.4779 -578.0807 -123.7696 -14.2222 -16.9242 144.4492 -2658.7010 -2437.1476 -1119.7224 116.0588 25.3213 -151.1820 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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 -4246.182145 5.953E-9 1.225E-5 0.3082025 0.3348757 -4245.8472693 -4245.8463251 -4245.9346604 -24.5383561,29.7436438,-5.2052877,-15.5311698,-24.568654,-18.8318705 C01 [X(C19H14Br1Cl1N6O2)] -1.3926182 -0.3413869 1.8064839 -0.3849232 -0.3657796 0.0072604 -0.3416583 -0.3558279 0.004388 -0.0348867 -0.0253115 -0.0379999 -0.4564158 0.4421454 -0.1091971 0.4515739 -0.5837604 0.1456702 -0.0652673 0.135679 -0.1089552 -0.837514 -0.3183282 -0.2383659 0.2014708 -1.5175102 0.584395 -0.3077734 0.1794994 -0.9962462 -1.5357818 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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 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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 CONF63 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 3314.2730335105 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 -0.0522256454 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.192211 0.000000 6.368766 3.550929 0.000000 6.926741 6.466817 3.245906 0.000000 5.940949 3.998134 2.287297 2.985103 0.000000 3.937901 3.065727 2.896558 5.006051 3.631787 0.000000 2.803713 3.943579 4.202892 5.871224 4.621585 1.352498 0.000000 8.552427 6.642419 3.170794 2.267745 4.004735 5.732476 6.863563 0.000000 5.653640 4.000184 3.565535 6.016321 5.309190 2.336608 2.955570 5.990107 0.000000 12.652217 9.281378 7.474780 6.873377 6.775886 10.097028 11.282533 6.178016 10.961176 0.000000 7.328090 4.815839 2.858412 3.023997 1.412662 4.910217 5.988127 3.589935 6.303264 5.363654 0.000000 8.097067 5.091604 4.000343 4.351819 2.415857 5.840473 6.872489 4.800575 7.326297 4.832948 1.408318 0.000000 8.111393 5.774694 3.043826 2.390019 2.455173 5.550160 6.683725 2.419099 6.574675 4.825928 1.406799 2.451005 0.000000 4.049701 3.335700 2.370001 3.939828 2.390720 1.368900 2.255638 4.991856 3.455362 9.055034 3.744768 4.718710 4.459879 0.000000 9.459498 6.223664 4.970823 5.003809 3.684635 7.117674 8.203980 5.082034 8.418840 3.498100 2.406535 1.391840 2.798631 6.020041 0.000000 5.478895 3.384033 1.226507 3.104409 1.363434 2.496075 3.658775 3.806215 3.959277 7.643073 2.460093 3.565413 3.079492 1.482219 4.757748 0.000000 9.477274 6.780382 4.242503 3.470251 3.717200 6.881430 8.047384 2.969114 7.772129 3.496522 2.416627 2.818006 1.391374 5.822891 2.427776 4.409742 0.000000 10.082193 6.976455 5.070673 4.656277 4.192487 7.568217 8.721948 4.333932 8.615817 2.583523 2.780141 2.426924 2.414960 6.486242 1.399924 5.100098 1.398975 0.000000 7.689068 4.639617 4.618197 5.400391 2.839706 5.780950 6.653253 6.091122 7.507304 5.986504 2.534505 1.505684 3.831977 4.742348 2.518327 3.943766 4.323537 3.809078 0.000000 7.712607 6.173057 2.842165 1.236024 2.923474 5.226173 6.292709 1.343235 6.007849 5.963327 2.539939 3.834293 1.507184 4.236548 4.300672 3.045626 2.498938 3.786159 5.071522 0.000000 2.955883 4.316460 3.647611 4.326148 3.007355 2.209305 2.275574 5.856629 4.427310 9.743730 4.398501 5.277827 5.183889 1.382949 6.617649 2.607019 6.549431 7.165329 5.130331 4.929420 0.000000 5.186859 2.755652 2.909898 5.640185 4.337361 1.430371 2.397159 5.812460 1.324444 10.230812 5.398369 6.291334 5.903692 2.527733 7.453234 3.064589 7.125152 7.817725 6.317813 5.596786 3.613339 0.000000 1.891659 4.561168 4.503156 5.505613 4.307255 2.115694 1.323426 6.898182 4.113432 11.075224 5.714653 6.567880 6.476642 2.195512 7.925979 3.661874 7.854685 8.492550 6.300108 6.117372 1.406272 3.472619 0.000000 6.138197 1.752936 3.161387 6.275792 4.499237 2.461486 3.440186 6.196738 2.391671 9.880987 5.374068 6.016585 5.998596 3.248963 7.103971 3.413856 7.078862 7.573411 5.919500 6.003119 4.419541 1.397138 4.429642 0.000000 7.378431 2.723348 3.985939 7.183574 5.626335 3.717923 4.623107 6.704578 2.786667 10.319639 6.306509 6.904685 6.768827 4.556066 7.837843 4.537126 7.706065 8.197583 6.900857 6.757364 5.767956 2.396830 5.721200 1.389390 0.000000 11.501239 8.229905 6.381855 5.843839 5.619766 8.961672 10.135311 5.276645 9.897275 1.156167 4.207493 3.727003 3.718389 7.904351 2.446978 6.501229 2.445346 1.427357 4.964238 4.940732 8.589412 9.139741 9.919371 8.829897 9.341875 0.000000 6.915911 4.472254 4.278647 6.924378 6.252643 3.570390 4.205716 6.497720 1.336387 11.350478 7.084270 8.043471 7.259946 4.648572 9.025355 4.916656 8.330335 9.152891 8.270494 6.735669 5.714191 2.285292 5.414788 2.719944 2.393819 10.345445 0.000000 7.720854 4.006838 4.484128 7.479047 6.423254 4.150000 4.934409 6.845527 2.395731 11.062852 7.115070 7.886873 7.370377 5.136373 8.788023 5.191825 8.318249 8.980916 8.039903 7.098502 6.320518 2.720399 6.137469 2.387107 1.389958 10.103124 1.391777 0.000000 8.625895 7.386513 3.861336 2.789452 5.004289 5.981872 6.981162 1.456892 5.889969 7.488721 4.865617 6.158949 3.793558 5.437632 6.520171 4.541538 4.383267 5.766496 7.374207 2.444597 6.224598 6.019376 7.079875 6.638623 7.070931 6.649407 6.358147 6.934814 0.000000 5.457339 4.132115 3.154381 3.615311 1.011822 3.778108 4.537629 4.939749 5.760412 7.281525 2.077357 2.650734 3.268973 2.492782 4.002967 2.038626 4.441640 4.730889 2.600346 3.773825 2.682231 4.698658 4.004974 4.870955 6.107672 6.136600 6.793508 6.980926 5.886342 0.000000 10.151572 6.720297 5.912229 6.061221 4.557432 7.917632 8.968695 6.143778 9.268962 3.474430 3.391958 2.144771 3.882020 6.847550 1.083449 5.657839 3.405863 2.152757 2.717704 5.383406 7.394489 8.240102 8.675759 7.772379 8.474012 2.663402 9.844582 9.509226 7.588372 4.730678 0.000000 10.171640 7.623836 4.810974 3.692731 4.599795 7.540524 8.712796 2.767976 8.216807 3.478367 3.401461 3.900521 2.149363 6.536763 3.407420 5.135189 1.082741 2.154853 5.406134 2.695166 7.278701 7.716760 8.554380 7.743125 8.273258 2.666754 8.705434 8.745679 4.044791 5.371753 4.297105 0.000000 8.637185 5.314669 5.583362 6.359082 3.913842 6.781962 7.642515 6.914588 8.452023 5.814593 3.434197 2.149830 4.599302 5.798955 2.609904 4.993610 4.820246 4.006451 1.090492 5.951695 6.175972 7.243229 7.306091 6.711035 7.596919 4.920728 9.142145 8.796517 8.257460 3.678599 2.351241 5.881366 0.000000 7.250198 3.597929 4.183941 5.609991 2.755007 5.085124 5.974081 6.178752 6.747523 6.692602 2.817066 2.155577 4.156803 4.227405 3.266879 3.547296 4.816067 4.459041 1.094031 5.259881 4.758054 5.508013 5.783727 4.984415 5.954840 5.656555 7.459796 7.153792 7.391640 2.563817 3.522466 5.881802 1.772094 0.000000 7.097938 5.029242 4.980224 5.374629 2.889906 5.758070 6.453485 6.453864 7.714603 6.641415 2.891751 2.161371 4.213967 4.630427 3.220876 4.084428 4.840749 4.441328 1.096303 5.293481 4.716979 6.520226 5.899461 6.298306 7.416489 5.616520 8.613430 8.521474 7.648654 2.299758 3.435335 5.901629 1.766397 1.764400 0.000000 3.276426 5.077840 4.164001 4.110668 2.972717 3.258490 3.311694 5.940397 5.440622 9.456966 4.245325 5.056087 5.039831 2.212755 6.356189 3.025360 6.353211 6.917081 4.920625 4.852065 1.077405 4.632851 2.240605 5.366440 6.718987 8.316818 6.721598 7.313499 6.379204 2.442959 7.108673 7.092201 5.947148 4.767753 4.329774 0.000000 9.170165 6.529127 3.275615 3.149073 4.289807 6.052864 7.278761 1.010229 6.146857 5.723943 3.696641 4.736773 2.538736 5.395961 4.862302 4.090570 2.789561 4.045101 6.056654 2.028655 6.403398 5.938141 7.429908 6.112694 6.461260 4.876049 6.484296 6.640684 2.131321 5.275963 5.871794 2.547316 6.786751 6.099007 6.579931 6.559627 0.000000 8.200040 2.865003 4.613857 7.857736 6.092510 4.605271 5.513895 7.257900 3.869359 10.263707 6.626592 7.031918 7.139604 5.320399 7.866019 5.160463 7.946337 8.282951 6.950035 7.317659 6.532702 3.385082 6.555267 2.149465 1.082743 9.341617 3.387957 2.160850 7.756776 6.557152 8.392039 8.543234 7.513081 5.969265 7.570229 7.434029 6.892038 0.000000 7.448202 5.555605 5.066903 7.432512 7.110806 4.396909 4.883688 6.913830 2.060340 12.063804 7.918151 8.950666 7.963241 5.468704 9.896012 5.756530 9.010380 9.922300 9.259173 7.285300 6.454422 3.248438 6.077076 3.803830 3.386634 11.082609 1.084491 2.159508 6.556746 7.680331 10.752668 9.285304 10.149799 8.484666 9.586117 7.445519 6.932167 4.302567 0.000000 8.756063 4.876812 5.373381 8.338755 7.377094 5.231649 5.985569 7.487431 3.367008 11.569851 7.965029 8.694639 8.139794 6.202554 9.501920 6.173285 8.986252 9.632328 8.885901 7.875780 7.400447 3.802691 7.206951 3.378544 2.154386 10.669626 2.154581 1.082970 7.528575 7.975484 10.193818 9.348352 9.584628 7.996733 9.436756 8.387766 7.187735 2.505670 2.499243 0.000000 9.556129 7.929000 4.507808 3.840048 5.872839 6.711367 7.751954 2.077931 6.299060 7.668866 5.630379 6.845679 4.492141 6.294367 7.075340 5.356341 4.859247 6.207488 8.105106 3.319376 7.179386 6.548830 7.974106 7.075039 7.308711 6.934524 6.554767 7.053313 1.089437 6.802553 8.111400 4.364777 8.932031 8.090401 8.479783 7.400610 2.307956 7.937472 6.650336 7.504815 0.000000 7.812598 6.862037 3.439060 2.891030 4.832373 5.166195 6.096813 2.112150 4.942487 8.290015 4.998242 6.360183 4.174042 4.786170 6.926966 4.117525 5.017651 6.359120 7.418747 2.795816 5.580031 5.188486 6.282269 5.954882 6.414645 7.376740 5.467368 6.185681 1.094174 5.672132 8.001527 4.866039 8.371941 7.305666 7.640054 5.865154 2.762014 7.201562 5.626830 6.828438 1.780632 0.000000 8.795210 8.190603 4.646868 2.746512 5.433096 6.576092 7.458656 2.102384 6.663389 7.717400 5.281361 6.571120 4.166518 5.926232 6.893986 5.125010 4.692555 6.089111 7.808992 2.745234 6.510600 6.791473 7.397660 7.508972 8.037766 6.917023 7.235967 7.905735 1.091525 6.222416 7.961070 4.264592 8.696348 7.939652 7.969279 6.518228 2.924157 8.756301 7.396065 8.534151 1.776274 1.775329 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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0.1767984 0.0772168 0.0693666 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= 1.05D-06 NBF= 756 NBsUse= 752 1.00D-06 EigRej= 5.85D-07 NBFU= 752 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= 761 755 755 760 761 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18214503019 -4246.18214503 1 4.237022525559e+03 -1.669740201670e+04 4.899974886513e+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. PT1343.500S 2024-08-23T01:09:39.000 -482.84588 -101.57484 -62.49862 -56.31910 -56.31504 -56.31494 -19.12125 -19.10258 -14.42443 -14.37059 -14.36520 -14.34697 -14.34019 -14.32721 -10.31275 -10.28821 -10.28005 -10.26410 -10.26410 -10.24838 -10.24596 -10.22900 -10.22781 -10.22597 -10.21347 -10.21193 -10.21016 -10.20720 -10.20340 -10.20075 -10.20051 -10.19676 -10.17466 -9.48960 -8.70831 -7.25429 -7.24437 -7.24396 -6.54012 -6.52657 -6.52632 -2.65100 -2.64709 -2.64691 -2.63614 -2.63614 -1.09547 -1.07263 -1.05102 -0.98473 -0.96863 -0.93326 -0.92976 -0.90002 -0.88751 -0.88133 -0.83350 -0.81816 -0.80661 -0.80240 -0.79513 -0.75505 -0.72377 -0.70755 -0.69712 -0.67037 -0.65893 -0.64429 -0.63904 -0.61737 -0.59804 -0.59074 -0.58619 -0.56317 -0.54157 -0.53233 -0.52218 -0.51376 -0.50983 -0.49820 -0.47782 -0.47483 -0.47379 -0.46348 -0.45905 -0.45344 -0.44777 -0.44288 -0.43881 -0.43116 -0.42893 -0.42472 -0.42276 -0.41911 -0.40785 -0.40642 -0.39545 -0.39462 -0.38995 -0.38365 -0.38125 -0.37180 -0.35936 -0.35384 -0.34794 -0.33956 -0.33362 -0.32021 -0.31049 -0.30986 -0.30093 -0.29514 -0.28644 -0.28333 -0.27561 -0.27188 -0.26930 -0.26206 -0.25574 -0.08001 -0.05984 -0.05222 -0.04337 -0.03867 -0.02018 -0.00943 -0.00169 0.00412 0.00703 0.00878 0.01318 0.01578 0.01770 0.02024 0.02848 0.03319 0.03373 0.03921 0.03940 0.04206 0.04538 0.05156 0.05244 0.05423 0.05621 0.05832 0.06216 0.06243 0.06642 0.06771 0.06985 0.07360 0.07690 0.07899 0.08152 0.08588 0.09124 0.09304 0.09694 0.10083 0.10326 0.10434 0.10818 0.10940 0.11108 0.11325 0.11797 0.12238 0.12621 0.12928 0.13281 0.13316 0.13677 0.13937 0.14248 0.14401 0.14779 0.14978 0.15083 0.15673 0.15983 0.16212 0.16597 0.16712 0.16989 0.17116 0.17329 0.17533 0.17766 0.17895 0.18059 0.18109 0.18569 0.18859 0.19218 0.19382 0.19933 0.19949 0.20190 0.20303 0.20525 0.20902 0.21072 0.21263 0.21480 0.21573 0.21794 0.22111 0.22240 0.22965 0.23072 0.23301 0.23557 0.23647 0.23778 0.24021 0.24214 0.24528 0.24871 0.25019 0.25245 0.25455 0.25751 0.25958 0.26227 0.26420 0.26640 0.26814 0.27351 0.27470 0.27694 0.27959 0.28208 0.28796 0.28930 0.29146 0.29532 0.29631 0.29870 0.30009 0.30413 0.30548 0.30819 0.31232 0.31519 0.31542 0.31906 0.32115 0.32436 0.32822 0.33248 0.33413 0.34040 0.34426 0.34509 0.35179 0.35350 0.36030 0.36430 0.36974 0.37343 0.37999 0.38098 0.38397 0.38705 0.38760 0.39567 0.40335 0.40734 0.40970 0.41281 0.41658 0.42220 0.42519 0.42739 0.43187 0.44203 0.44669 0.45838 0.45980 0.46416 0.46762 0.47645 0.47954 0.48742 0.49193 0.50254 0.50763 0.50897 0.51186 0.51330 0.52220 0.52351 0.53479 0.53627 0.54003 0.55248 0.55676 0.55843 0.56429 0.57097 0.57637 0.57777 0.58502 0.58771 0.59293 0.59457 0.60131 0.60557 0.60885 0.61524 0.61949 0.62613 0.63379 0.63615 0.63719 0.64367 0.64739 0.65043 0.65395 0.65809 0.66785 0.67316 0.67652 0.67922 0.68242 0.68515 0.68590 0.68985 0.69290 0.69963 0.70053 0.70465 0.70708 0.71133 0.71784 0.72133 0.72565 0.72955 0.73207 0.73757 0.74429 0.74748 0.75150 0.75453 0.75740 0.76111 0.76944 0.77361 0.77617 0.77922 0.78751 0.79237 0.79730 0.80635 0.81525 0.81737 0.83566 0.83650 0.84438 0.84900 0.85460 0.86072 0.86934 0.87516 0.87917 0.88351 0.89106 0.89478 0.89891 0.90048 0.90633 0.90988 0.91520 0.91746 0.92463 0.93095 0.93669 0.94260 0.94710 0.95169 0.95350 0.96196 0.96445 0.96539 0.97180 0.97825 0.98525 0.98865 0.99081 0.99884 1.00583 1.01268 1.02148 1.02256 1.03337 1.03517 1.03964 1.04318 1.05391 1.06239 1.06342 1.06910 1.07617 1.08258 1.09621 1.10139 1.10286 1.11201 1.11829 1.13207 1.14116 1.14835 1.15494 1.16323 1.17081 1.17742 1.18494 1.20884 1.21470 1.22045 1.23079 1.23854 1.25261 1.26020 1.26967 1.27573 1.27937 1.29476 1.29951 1.30559 1.31427 1.31439 1.32687 1.33523 1.33784 1.34922 1.35575 1.36326 1.37556 1.38555 1.39169 1.41828 1.42688 1.43602 1.45634 1.46679 1.47510 1.47991 1.48921 1.49386 1.49907 1.51104 1.51285 1.51758 1.53126 1.54104 1.54273 1.55648 1.56595 1.57029 1.57270 1.58099 1.58471 1.58849 1.59164 1.59630 1.61139 1.61414 1.61947 1.63206 1.63293 1.65113 1.65861 1.66404 1.66912 1.67374 1.67532 1.69587 1.70427 1.70740 1.72036 1.72412 1.73522 1.73839 1.74755 1.75401 1.75609 1.76164 1.76645 1.77008 1.78997 1.80190 1.81309 1.81439 1.82296 1.83020 1.83736 1.84932 1.86816 1.88634 1.89431 1.90266 1.90984 1.91617 1.91755 1.92348 1.92831 1.93655 1.94618 1.95613 1.96515 1.97418 1.98432 1.98655 1.99256 2.00140 2.01455 2.01923 2.02822 2.03333 2.04799 2.05713 2.06385 2.06849 2.07346 2.08522 2.09178 2.09375 2.10575 2.10965 2.11549 2.12736 2.13958 2.14568 2.15379 2.16803 2.17739 2.19901 2.21945 2.22086 2.23794 2.25569 2.25919 2.28050 2.29715 2.30280 2.32028 2.33100 2.34064 2.34716 2.36255 2.36876 2.38195 2.39522 2.40520 2.41740 2.42606 2.44146 2.45048 2.46265 2.47079 2.48917 2.49078 2.49375 2.50767 2.53462 2.53855 2.54599 2.55468 2.57082 2.57833 2.58480 2.59936 2.60174 2.61028 2.62259 2.62986 2.63329 2.63830 2.64609 2.65040 2.66507 2.68591 2.69872 2.70439 2.71331 2.71856 2.73451 2.74113 2.75603 2.75697 2.76713 2.76859 2.78046 2.78621 2.79599 2.80980 2.81862 2.82808 2.83431 2.84088 2.84459 2.84816 2.86229 2.87117 2.88425 2.88838 2.88989 2.89422 2.90334 2.91618 2.92959 2.93810 2.96237 2.96494 2.97014 2.97842 2.99105 2.99376 3.00343 3.00984 3.01526 3.02455 3.03012 3.03739 3.05870 3.05932 3.07080 3.07795 3.10120 3.11112 3.12469 3.16047 3.19793 3.20260 3.21246 3.22478 3.23253 3.24449 3.26755 3.29695 3.32912 3.34857 3.35642 3.36690 3.37758 3.38650 3.40036 3.42645 3.45190 3.46295 3.47283 3.50827 3.51368 3.58646 3.60950 3.61840 3.64811 3.65283 3.68421 3.69511 3.72528 3.77122 3.78306 3.79747 3.81544 3.83581 3.84560 3.87516 3.93773 3.95825 3.96663 3.97520 3.98496 4.00699 4.01032 4.02220 4.02558 4.03628 4.04614 4.05433 4.10361 4.12269 4.13903 4.15081 4.21734 4.22848 4.28340 4.29728 4.35165 4.37331 4.38635 4.47792 4.56832 4.60564 4.61071 4.83568 4.84770 4.86571 4.95945 5.03570 5.12153 5.14540 5.20568 5.25813 5.25850 5.37903 5.42197 5.81082 5.83163 6.75498 7.54962 7.61627 7.75249 9.87029 23.57791 23.61336 23.72056 23.86790 23.88731 23.90372 23.91014 23.92352 23.93577 23.94661 23.97067 23.97398 24.01683 24.02732 24.08038 24.12112 24.12915 24.13841 24.45978 26.00926 26.36166 26.79086 35.52587 35.55555 35.61236 35.65971 35.68117 35.88808 48.00687 50.02954 50.04124 215.88259 289.74625 289.81170 289.971781020 .81755 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 -0.044787 0.215584 -0.165579 -0.343338 0.225405 0.695626 -0.035554 -0.124644 -0.091431 -0.284775 -0.072649 0.017295 0.352584 0.198725 -0.580098 -0.448335 -0.121293 1.933120 -0.661396 -0.170357 -0.765899 -1.927402 0.011587 1.145992 -0.212545 -1.164683 -0.131927 -0.025980 -0.269894 0.338029 0.175294 0.186017 0.174821 0.190657 0.193228 0.194581 0.312077 0.197326 0.174599 0.182005 0.168155 0.181611 0.178252 -0.00000 0.1027 4.3489 -3.9296 5.8622 -259.5564 -151.5378 -174.4173 2.3703 -6.9144 15.6830 -64.3859 43.6327 20.7532 2.3703 -6.9144 15.6830 664.2564 85.6235 13.6391 110.9667 21.7426 67.5851 -6.0471 10.1200 -17.4875 -44.1673 -18579.2796 -3345.5374 -2702.2414 -680.4779 -578.0806 -123.7696 -14.2222 -16.9242 144.4492 -2658.7010 -2437.1476 -1119.7224 116.0588 25.3213 -151.1820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Cyantraniliprole CONF63 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.182145 RMSD=5.843e-09 Dipole=-1.3926186,-0.3413873,1.8064835 Quadrupole=-24.538352,29.7436394,-5.2052874,-15.5311662,-24.5686454,-18.8318678 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 3.9066770582 3.2718680979 1.1550228468 0 -1.4480378309 0.6827167844 2.8774619298 0 -0.4235582709 -1.2774163942 0.0994381175 0 0.5535925884 -1.1473120877 -2.993158725 0 -0.9135517906 0.6174506116 -1.0842476387 0 1.3687829559 0.3152202282 1.7245746323 0 2.3954011751 1.109583856 2.1044321188 0 -0.4722291107 -3.1062693376 -2.4903227259 0 1.7815515113 -1.6776220266 2.8725893763 0 -6.0482463521 -1.7823627901 -4.7975257907 0 -1.963786032 0.100673598 -1.8751727252 0 -3.1747962656 0.8187042527 -1.9104647255 0 -1.8042935204 -1.090310757 -2.6067472382 0 0.8834534266 0.6602463576 0.4919764761 0 -4.2199519038 0.3207543507 -2.683066394 0 -0.2023804792 -0.1014192287 -0.1696917433 0 -2.870362141 -1.5829326428 -3.3529001053 0 -4.0775819583 -0.8771609365 -3.393359554 0 -3.3427403111 2.087772329 -1.1177814406 0 -0.4668292123 -1.7791585651 -2.6977536464 0 1.6402215179 1.7298037867 0.0493725691 0 0.9175553702 -0.7066211472 2.6179920974 0 2.5544177772 1.9504462166 1.0949171508 0 -0.3527248828 -0.6481205621 3.1967495083 0 -0.742701148 -1.6703661619 4.0531005068 0 -5.1659159034 -1.3768425576 -4.1700156846 0 1.41395036 -2.6512589214 3.7109395915 0 0.1601197817 -2.6946185195 4.3134938652 0 0.7599260826 -3.8836514927 -2.4922448727 0 -0.7847611678 1.6210152833 -1.0916728051 0 -5.1596546297 0.8586165087 -2.7221229305 0 -2.7556266645 -2.4922606638 -3.9293435838 0 -4.3650489205 2.4595160711 -1.1943604432 0 -3.1125919525 1.9239528061 -0.060852037 0 -2.6723487201 2.8762077929 -1.4794794048 0 1.5705987136 2.2395129687 -0.8972801852 0 -1.3065638153 -3.529541763 -2.1091560515 0 -1.7242019248 -1.6553952812 4.5100085107 0 2.1494314431 -3.4256933044 3.899192559 0 -0.1038366648 -3.508641817 4.977207761 0 0.5057539997 -4.9354110457 -2.3654738308 0 1.4213353356 -3.5714734933 -1.6784266895 0 1.2877953765 -3.7560338372 -3.4390793545 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 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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 CONF63 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 3314.2730335105 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 -0.0522256454 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.192211 0.000000 6.368766 3.550929 0.000000 6.926741 6.466817 3.245906 0.000000 5.940949 3.998134 2.287297 2.985103 0.000000 3.937901 3.065727 2.896558 5.006051 3.631787 0.000000 2.803713 3.943579 4.202892 5.871224 4.621585 1.352498 0.000000 8.552427 6.642419 3.170794 2.267745 4.004735 5.732476 6.863563 0.000000 5.653640 4.000184 3.565535 6.016321 5.309190 2.336608 2.955570 5.990107 0.000000 12.652217 9.281378 7.474780 6.873377 6.775886 10.097028 11.282533 6.178016 10.961176 0.000000 7.328090 4.815839 2.858412 3.023997 1.412662 4.910217 5.988127 3.589935 6.303264 5.363654 0.000000 8.097067 5.091604 4.000343 4.351819 2.415857 5.840473 6.872489 4.800575 7.326297 4.832948 1.408318 0.000000 8.111393 5.774694 3.043826 2.390019 2.455173 5.550160 6.683725 2.419099 6.574675 4.825928 1.406799 2.451005 0.000000 4.049701 3.335700 2.370001 3.939828 2.390720 1.368900 2.255638 4.991856 3.455362 9.055034 3.744768 4.718710 4.459879 0.000000 9.459498 6.223664 4.970823 5.003809 3.684635 7.117674 8.203980 5.082034 8.418840 3.498100 2.406535 1.391840 2.798631 6.020041 0.000000 5.478895 3.384033 1.226507 3.104409 1.363434 2.496075 3.658775 3.806215 3.959277 7.643073 2.460093 3.565413 3.079492 1.482219 4.757748 0.000000 9.477274 6.780382 4.242503 3.470251 3.717200 6.881430 8.047384 2.969114 7.772129 3.496522 2.416627 2.818006 1.391374 5.822891 2.427776 4.409742 0.000000 10.082193 6.976455 5.070673 4.656277 4.192487 7.568217 8.721948 4.333932 8.615817 2.583523 2.780141 2.426924 2.414960 6.486242 1.399924 5.100098 1.398975 0.000000 7.689068 4.639617 4.618197 5.400391 2.839706 5.780950 6.653253 6.091122 7.507304 5.986504 2.534505 1.505684 3.831977 4.742348 2.518327 3.943766 4.323537 3.809078 0.000000 7.712607 6.173057 2.842165 1.236024 2.923474 5.226173 6.292709 1.343235 6.007849 5.963327 2.539939 3.834293 1.507184 4.236548 4.300672 3.045626 2.498938 3.786159 5.071522 0.000000 2.955883 4.316460 3.647611 4.326148 3.007355 2.209305 2.275574 5.856629 4.427310 9.743730 4.398501 5.277827 5.183889 1.382949 6.617649 2.607019 6.549431 7.165329 5.130331 4.929420 0.000000 5.186859 2.755652 2.909898 5.640185 4.337361 1.430371 2.397159 5.812460 1.324444 10.230812 5.398369 6.291334 5.903692 2.527733 7.453234 3.064589 7.125152 7.817725 6.317813 5.596786 3.613339 0.000000 1.891659 4.561168 4.503156 5.505613 4.307255 2.115694 1.323426 6.898182 4.113432 11.075224 5.714653 6.567880 6.476642 2.195512 7.925979 3.661874 7.854685 8.492550 6.300108 6.117372 1.406272 3.472619 0.000000 6.138197 1.752936 3.161387 6.275792 4.499237 2.461486 3.440186 6.196738 2.391671 9.880987 5.374068 6.016585 5.998596 3.248963 7.103971 3.413856 7.078862 7.573411 5.919500 6.003119 4.419541 1.397138 4.429642 0.000000 7.378431 2.723348 3.985939 7.183574 5.626335 3.717923 4.623107 6.704578 2.786667 10.319639 6.306509 6.904685 6.768827 4.556066 7.837843 4.537126 7.706065 8.197583 6.900857 6.757364 5.767956 2.396830 5.721200 1.389390 0.000000 11.501239 8.229905 6.381855 5.843839 5.619766 8.961672 10.135311 5.276645 9.897275 1.156167 4.207493 3.727003 3.718389 7.904351 2.446978 6.501229 2.445346 1.427357 4.964238 4.940732 8.589412 9.139741 9.919371 8.829897 9.341875 0.000000 6.915911 4.472254 4.278647 6.924378 6.252643 3.570390 4.205716 6.497720 1.336387 11.350478 7.084270 8.043471 7.259946 4.648572 9.025355 4.916656 8.330335 9.152891 8.270494 6.735669 5.714191 2.285292 5.414788 2.719944 2.393819 10.345445 0.000000 7.720854 4.006838 4.484128 7.479047 6.423254 4.150000 4.934409 6.845527 2.395731 11.062852 7.115070 7.886873 7.370377 5.136373 8.788023 5.191825 8.318249 8.980916 8.039903 7.098502 6.320518 2.720399 6.137469 2.387107 1.389958 10.103124 1.391777 0.000000 8.625895 7.386513 3.861336 2.789452 5.004289 5.981872 6.981162 1.456892 5.889969 7.488721 4.865617 6.158949 3.793558 5.437632 6.520171 4.541538 4.383267 5.766496 7.374207 2.444597 6.224598 6.019376 7.079875 6.638623 7.070931 6.649407 6.358147 6.934814 0.000000 5.457339 4.132115 3.154381 3.615311 1.011822 3.778108 4.537629 4.939749 5.760412 7.281525 2.077357 2.650734 3.268973 2.492782 4.002967 2.038626 4.441640 4.730889 2.600346 3.773825 2.682231 4.698658 4.004974 4.870955 6.107672 6.136600 6.793508 6.980926 5.886342 0.000000 10.151572 6.720297 5.912229 6.061221 4.557432 7.917632 8.968695 6.143778 9.268962 3.474430 3.391958 2.144771 3.882020 6.847550 1.083449 5.657839 3.405863 2.152757 2.717704 5.383406 7.394489 8.240102 8.675759 7.772379 8.474012 2.663402 9.844582 9.509226 7.588372 4.730678 0.000000 10.171640 7.623836 4.810974 3.692731 4.599795 7.540524 8.712796 2.767976 8.216807 3.478367 3.401461 3.900521 2.149363 6.536763 3.407420 5.135189 1.082741 2.154853 5.406134 2.695166 7.278701 7.716760 8.554380 7.743125 8.273258 2.666754 8.705434 8.745679 4.044791 5.371753 4.297105 0.000000 8.637185 5.314669 5.583362 6.359082 3.913842 6.781962 7.642515 6.914588 8.452023 5.814593 3.434197 2.149830 4.599302 5.798955 2.609904 4.993610 4.820246 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6.721598 7.313499 6.379204 2.442959 7.108673 7.092201 5.947148 4.767753 4.329774 0.000000 9.170165 6.529127 3.275615 3.149073 4.289807 6.052864 7.278761 1.010229 6.146857 5.723943 3.696641 4.736773 2.538736 5.395961 4.862302 4.090570 2.789561 4.045101 6.056654 2.028655 6.403398 5.938141 7.429908 6.112694 6.461260 4.876049 6.484296 6.640684 2.131321 5.275963 5.871794 2.547316 6.786751 6.099007 6.579931 6.559627 0.000000 8.200040 2.865003 4.613857 7.857736 6.092510 4.605271 5.513895 7.257900 3.869359 10.263707 6.626592 7.031918 7.139604 5.320399 7.866019 5.160463 7.946337 8.282951 6.950035 7.317659 6.532702 3.385082 6.555267 2.149465 1.082743 9.341617 3.387957 2.160850 7.756776 6.557152 8.392039 8.543234 7.513081 5.969265 7.570229 7.434029 6.892038 0.000000 7.448202 5.555605 5.066903 7.432512 7.110806 4.396909 4.883688 6.913830 2.060340 12.063804 7.918151 8.950666 7.963241 5.468704 9.896012 5.756530 9.010380 9.922300 9.259173 7.285300 6.454422 3.248438 6.077076 3.803830 3.386634 11.082609 1.084491 2.159508 6.556746 7.680331 10.752668 9.285304 10.149799 8.484666 9.586117 7.445519 6.932167 4.302567 0.000000 8.756063 4.876812 5.373381 8.338755 7.377094 5.231649 5.985569 7.487431 3.367008 11.569851 7.965029 8.694639 8.139794 6.202554 9.501920 6.173285 8.986252 9.632328 8.885901 7.875780 7.400447 3.802691 7.206951 3.378544 2.154386 10.669626 2.154581 1.082970 7.528575 7.975484 10.193818 9.348352 9.584628 7.996733 9.436756 8.387766 7.187735 2.505670 2.499243 0.000000 9.556129 7.929000 4.507808 3.840048 5.872839 6.711367 7.751954 2.077931 6.299060 7.668866 5.630379 6.845679 4.492141 6.294367 7.075340 5.356341 4.859247 6.207488 8.105106 3.319376 7.179386 6.548830 7.974106 7.075039 7.308711 6.934524 6.554767 7.053313 1.089437 6.802553 8.111400 4.364777 8.932031 8.090401 8.479783 7.400610 2.307956 7.937472 6.650336 7.504815 0.000000 7.812598 6.862037 3.439060 2.891030 4.832373 5.166195 6.096813 2.112150 4.942487 8.290015 4.998242 6.360183 4.174042 4.786170 6.926966 4.117525 5.017651 6.359120 7.418747 2.795816 5.580031 5.188486 6.282269 5.954882 6.414645 7.376740 5.467368 6.185681 1.094174 5.672132 8.001527 4.866039 8.371941 7.305666 7.640054 5.865154 2.762014 7.201562 5.626830 6.828438 1.780632 0.000000 8.795210 8.190603 4.646868 2.746512 5.433096 6.576092 7.458656 2.102384 6.663389 7.717400 5.281361 6.571120 4.166518 5.926232 6.893986 5.125010 4.692555 6.089111 7.808992 2.745234 6.510600 6.791473 7.397660 7.508972 8.037766 6.917023 7.235967 7.905735 1.091525 6.222416 7.961070 4.264592 8.696348 7.939652 7.969279 6.518228 2.924157 8.756301 7.396065 8.534151 1.776274 1.775329 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:4.6388,-2.6626,.234;1.1023,1.5666,-2.5857;-.5403,1.033,.517;-1.7518,-1.238,2.4945;-1.0322,-1.0069,-.3933;2.2591,.4684,.0325;3.4784,-.1153,.0747;-2.7843,.766,2.7411;2.6426,2.5761,.9654;-7.7731,-.3982,-.712;-2.4389,-.883,-.4289;-3.0928,-1.1611,-1.6448;-3.1637,-.498,.7137;1.2484,-.4544,.0641;-4.4785,-1.0408,-1.6965;-.1799,-.0592,.091;-4.5459,-.3601,.633;-5.2042,-.6333,-.5708;-2.3108,-1.5635,-2.867;-2.4903,-.3501,2.054;1.8459,-1.6994,.1368;2.1772,1.8928,-.0693;3.2225,-1.412,.1414;1.6585,2.5047,-1.2133;1.5966,3.892,-1.2572;-6.6236,-.5044,-.6484;2.6007,3.9109,.9158;2.0764,4.6095,-.1678;-2.1577,1.0598,4.0231;-.6273,-1.785,-.8976;-4.9993,-1.2496,-2.6233;-5.1155,-.0759,1.5088;-2.9666,-1.654,-3.7336;-1.5344,-.8277,-3.0962;-1.8128,-2.5294,-2.7223;1.3624,-2.6588,.2185;-3.2707,1.5108,2.2624;1.1925,4.3933,-2.1276;2.9955,4.4359,1.7787;2.0487,5.6921,-.1634;-2.5917,1.9776,4.4182;-1.0773,1.1908,3.9102;-2.3385,.2472,4.7291; 0.1767984 0.0772168 0.0693666 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= 1.05D-06 NBF= 756 NBsUse= 752 1.00D-06 EigRej= 5.85D-07 NBFU= 752 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= 761 755 755 760 761 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18214503018 -4246.18214503019 -0.000000000010 -4246.18214503 2 4.237022525651e+03 -1.669740201731e+04 4.899974887034e+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 4.1834 296.37 0.5133 0.000 119 120 0.68167 -4246.02840928 2 Singlet-A 4.3554 284.67 0.0699 0.000 115 120 -0.19756 117 120 -0.12997 118 120 0.63296 118 121 -0.12342 3 Singlet-A 4.4377 279.39 0.0077 0.000 116 120 -0.39436 117 120 0.52772 118 120 0.14138 119 123 0.14960 4 Singlet-A 4.5241 274.05 0.0533 0.000 111 120 0.13020 114 120 0.16804 115 120 0.34159 116 120 0.40359 117 120 0.29255 118 120 0.17397 119 120 -0.12585 5 Singlet-A 4.5456 272.76 0.0357 0.000 111 120 0.11798 114 120 0.18660 115 120 0.41811 116 120 -0.29289 117 120 -0.31916 118 120 0.12169 119 123 0.19716 6 Singlet-A 4.7506 260.99 0.0068 0.000 111 120 -0.16562 114 120 0.53667 115 120 -0.17136 115 121 0.11316 119 123 0.24690 7 Singlet-A 4.8287 256.76 0.0614 0.000 118 121 -0.39478 118 122 -0.11773 119 121 0.52860 8 Singlet-A 4.8501 255.63 0.0589 0.000 118 121 0.51666 118 122 0.12350 119 121 0.41798 9 Singlet-A 4.9978 248.08 0.0131 0.000 109 120 0.13091 111 120 0.32509 112 120 -0.22715 113 120 0.36100 114 120 0.17079 115 120 -0.22173 119 122 0.10107 119 123 -0.11400 10 Singlet-A 5.0275 246.61 0.0394 0.000 111 120 0.15477 112 120 0.14791 112 121 -0.24678 113 120 -0.20471 115 121 0.17333 118 122 -0.13414 119 122 0.48524 PT71421.300S 2024-08-23T03:41:20.000 -482.84588 -101.57484 -62.49862 -56.31910 -56.31504 -56.31494 -19.12125 -19.10258 -14.42443 -14.37059 -14.36520 -14.34697 -14.34019 -14.32721 -10.31275 -10.28821 -10.28005 -10.26410 -10.26410 -10.24838 -10.24596 -10.22900 -10.22781 -10.22597 -10.21347 -10.21193 -10.21016 -10.20720 -10.20340 -10.20075 -10.20051 -10.19676 -10.17466 -9.48960 -8.70831 -7.25429 -7.24437 -7.24396 -6.54012 -6.52657 -6.52632 -2.65100 -2.64709 -2.64691 -2.63614 -2.63614 -1.09547 -1.07263 -1.05102 -0.98473 -0.96863 -0.93326 -0.92976 -0.90002 -0.88751 -0.88133 -0.83350 -0.81816 -0.80661 -0.80240 -0.79513 -0.75505 -0.72377 -0.70755 -0.69712 -0.67037 -0.65893 -0.64429 -0.63904 -0.61737 -0.59804 -0.59074 -0.58619 -0.56317 -0.54157 -0.53233 -0.52218 -0.51376 -0.50983 -0.49820 -0.47782 -0.47483 -0.47379 -0.46348 -0.45905 -0.45344 -0.44777 -0.44288 -0.43881 -0.43116 -0.42893 -0.42472 -0.42276 -0.41911 -0.40785 -0.40642 -0.39545 -0.39462 -0.38995 -0.38365 -0.38125 -0.37180 -0.35936 -0.35384 -0.34794 -0.33956 -0.33362 -0.32021 -0.31049 -0.30986 -0.30093 -0.29514 -0.28644 -0.28333 -0.27561 -0.27188 -0.26930 -0.26206 -0.25574 -0.08001 -0.05984 -0.05222 -0.04337 -0.03867 -0.02018 -0.00943 -0.00169 0.00412 0.00703 0.00878 0.01318 0.01578 0.01770 0.02024 0.02848 0.03319 0.03373 0.03921 0.03940 0.04206 0.04538 0.05156 0.05244 0.05423 0.05621 0.05832 0.06216 0.06243 0.06642 0.06771 0.06985 0.07360 0.07690 0.07899 0.08152 0.08588 0.09124 0.09304 0.09694 0.10083 0.10326 0.10434 0.10818 0.10940 0.11108 0.11325 0.11797 0.12238 0.12621 0.12928 0.13281 0.13316 0.13677 0.13937 0.14248 0.14401 0.14779 0.14978 0.15083 0.15673 0.15983 0.16212 0.16597 0.16712 0.16989 0.17116 0.17329 0.17533 0.17766 0.17895 0.18059 0.18109 0.18569 0.18859 0.19218 0.19382 0.19933 0.19949 0.20190 0.20303 0.20525 0.20902 0.21072 0.21263 0.21480 0.21573 0.21794 0.22111 0.22240 0.22965 0.23072 0.23301 0.23557 0.23647 0.23778 0.24021 0.24214 0.24528 0.24871 0.25019 0.25245 0.25455 0.25751 0.25958 0.26227 0.26420 0.26640 0.26814 0.27351 0.27470 0.27694 0.27959 0.28208 0.28796 0.28930 0.29146 0.29532 0.29631 0.29870 0.30009 0.30413 0.30548 0.30819 0.31232 0.31519 0.31542 0.31906 0.32115 0.32436 0.32822 0.33248 0.33413 0.34040 0.34426 0.34509 0.35179 0.35350 0.36030 0.36430 0.36974 0.37343 0.37999 0.38098 0.38397 0.38705 0.38760 0.39567 0.40335 0.40734 0.40970 0.41281 0.41658 0.42220 0.42519 0.42739 0.43187 0.44203 0.44669 0.45838 0.45980 0.46416 0.46762 0.47645 0.47954 0.48742 0.49193 0.50254 0.50763 0.50897 0.51186 0.51330 0.52220 0.52351 0.53479 0.53627 0.54003 0.55248 0.55676 0.55843 0.56429 0.57097 0.57637 0.57777 0.58502 0.58771 0.59293 0.59457 0.60131 0.60557 0.60885 0.61524 0.61949 0.62613 0.63379 0.63615 0.63719 0.64367 0.64739 0.65043 0.65395 0.65809 0.66785 0.67316 0.67652 0.67922 0.68242 0.68515 0.68590 0.68985 0.69290 0.69963 0.70053 0.70465 0.70708 0.71133 0.71784 0.72133 0.72565 0.72955 0.73207 0.73757 0.74429 0.74748 0.75150 0.75453 0.75740 0.76111 0.76944 0.77361 0.77617 0.77922 0.78751 0.79237 0.79730 0.80635 0.81525 0.81737 0.83566 0.83650 0.84438 0.84900 0.85460 0.86072 0.86934 0.87516 0.87917 0.88351 0.89106 0.89478 0.89891 0.90048 0.90633 0.90988 0.91520 0.91746 0.92463 0.93095 0.93669 0.94260 0.94710 0.95169 0.95350 0.96196 0.96445 0.96539 0.97180 0.97825 0.98525 0.98865 0.99081 0.99884 1.00583 1.01268 1.02148 1.02256 1.03337 1.03517 1.03964 1.04318 1.05391 1.06239 1.06342 1.06910 1.07617 1.08258 1.09621 1.10139 1.10286 1.11201 1.11829 1.13207 1.14116 1.14835 1.15494 1.16323 1.17081 1.17742 1.18494 1.20884 1.21470 1.22045 1.23079 1.23854 1.25261 1.26020 1.26967 1.27573 1.27937 1.29476 1.29951 1.30559 1.31427 1.31439 1.32687 1.33523 1.33784 1.34922 1.35575 1.36326 1.37556 1.38555 1.39169 1.41828 1.42688 1.43602 1.45634 1.46679 1.47510 1.47991 1.48921 1.49386 1.49907 1.51104 1.51285 1.51758 1.53126 1.54104 1.54273 1.55648 1.56595 1.57029 1.57270 1.58099 1.58471 1.58849 1.59164 1.59630 1.61139 1.61414 1.61947 1.63206 1.63293 1.65113 1.65861 1.66404 1.66912 1.67374 1.67532 1.69587 1.70427 1.70740 1.72036 1.72412 1.73522 1.73839 1.74755 1.75401 1.75609 1.76164 1.76645 1.77008 1.78997 1.80190 1.81309 1.81439 1.82296 1.83020 1.83736 1.84932 1.86816 1.88634 1.89431 1.90266 1.90984 1.91617 1.91755 1.92348 1.92831 1.93655 1.94618 1.95613 1.96515 1.97418 1.98432 1.98655 1.99256 2.00140 2.01455 2.01923 2.02822 2.03333 2.04799 2.05713 2.06385 2.06849 2.07346 2.08522 2.09178 2.09375 2.10575 2.10965 2.11549 2.12736 2.13958 2.14568 2.15379 2.16803 2.17739 2.19901 2.21945 2.22086 2.23794 2.25569 2.25919 2.28050 2.29715 2.30280 2.32028 2.33100 2.34064 2.34716 2.36255 2.36876 2.38195 2.39522 2.40520 2.41740 2.42606 2.44146 2.45048 2.46265 2.47079 2.48917 2.49078 2.49375 2.50767 2.53462 2.53855 2.54599 2.55468 2.57082 2.57833 2.58480 2.59936 2.60174 2.61028 2.62259 2.62986 2.63329 2.63830 2.64609 2.65040 2.66507 2.68591 2.69872 2.70439 2.71331 2.71856 2.73451 2.74113 2.75603 2.75697 2.76713 2.76859 2.78046 2.78621 2.79599 2.80980 2.81862 2.82808 2.83431 2.84088 2.84459 2.84816 2.86229 2.87117 2.88425 2.88838 2.88989 2.89422 2.90334 2.91618 2.92959 2.93810 2.96237 2.96494 2.97014 2.97842 2.99105 2.99376 3.00343 3.00984 3.01526 3.02455 3.03012 3.03739 3.05870 3.05932 3.07080 3.07795 3.10120 3.11112 3.12469 3.16047 3.19793 3.20260 3.21246 3.22478 3.23253 3.24449 3.26755 3.29695 3.32912 3.34857 3.35642 3.36690 3.37758 3.38650 3.40036 3.42645 3.45190 3.46295 3.47283 3.50827 3.51368 3.58646 3.60950 3.61840 3.64811 3.65283 3.68421 3.69511 3.72528 3.77122 3.78306 3.79747 3.81544 3.83581 3.84560 3.87516 3.93773 3.95825 3.96663 3.97520 3.98496 4.00699 4.01032 4.02220 4.02558 4.03628 4.04614 4.05433 4.10361 4.12269 4.13903 4.15081 4.21734 4.22848 4.28340 4.29728 4.35165 4.37331 4.38635 4.47792 4.56832 4.60564 4.61071 4.83568 4.84770 4.86571 4.95945 5.03570 5.12153 5.14540 5.20568 5.25813 5.25850 5.37903 5.42197 5.81082 5.83163 6.75498 7.54962 7.61627 7.75249 9.87029 23.57791 23.61336 23.72056 23.86790 23.88731 23.90372 23.91014 23.92352 23.93577 23.94661 23.97067 23.97398 24.01683 24.02732 24.08038 24.12112 24.12915 24.13841 24.45978 26.00926 26.36166 26.79086 35.52587 35.55555 35.61236 35.65971 35.68117 35.88808 48.00687 50.02954 50.04124 215.88259 289.74625 289.81170 289.971781020 .81755 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 -0.044787 0.215584 -0.165579 -0.343338 0.225405 0.695626 -0.035554 -0.124644 -0.091431 -0.284775 -0.072649 0.017295 0.352584 0.198725 -0.580098 -0.448335 -0.121293 1.933120 -0.661396 -0.170357 -0.765899 -1.927402 0.011587 1.145992 -0.212545 -1.164683 -0.131927 -0.025980 -0.269894 0.338029 0.175294 0.186017 0.174821 0.190657 0.193228 0.194581 0.312077 0.197326 0.174599 0.182005 0.168155 0.181611 0.178252 0.00000 0.1027 4.3489 -3.9296 5.8622 -259.5564 -151.5378 -174.4173 2.3703 -6.9144 15.6830 -64.3859 43.6327 20.7532 2.3703 -6.9144 15.6830 664.2566 85.6235 13.6391 110.9667 21.7426 67.5851 -6.0471 10.1200 -17.4875 -44.1673 -18579.2809 -3345.5374 -2702.2414 -680.4779 -578.0807 -123.7696 -14.2222 -16.9242 144.4492 -2658.7010 -2437.1476 -1119.7224 116.0588 25.3213 -151.1820 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Cyantraniliprole CONF63 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.182145 RMSD=9.435e-10 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 3.9066770582 3.2718680979 1.1550228468 0 -1.4480378309 0.6827167844 2.8774619298 0 -0.4235582709 -1.2774163942 0.0994381175 0 0.5535925884 -1.1473120877 -2.993158725 0 -0.9135517906 0.6174506116 -1.0842476387 0 1.3687829559 0.3152202282 1.7245746323 0 2.3954011751 1.109583856 2.1044321188 0 -0.4722291107 -3.1062693376 -2.4903227259 0 1.7815515113 -1.6776220266 2.8725893763 0 -6.0482463521 -1.7823627901 -4.7975257907 0 -1.963786032 0.100673598 -1.8751727252 0 -3.1747962656 0.8187042527 -1.9104647255 0 -1.8042935204 -1.090310757 -2.6067472382 0 0.8834534266 0.6602463576 0.4919764761 0 -4.2199519038 0.3207543507 -2.683066394 0 -0.2023804792 -0.1014192287 -0.1696917433 0 -2.870362141 -1.5829326428 -3.3529001053 0 -4.0775819583 -0.8771609365 -3.393359554 0 -3.3427403111 2.087772329 -1.1177814406 0 -0.4668292123 -1.7791585651 -2.6977536464 0 1.6402215179 1.7298037867 0.0493725691 0 0.9175553702 -0.7066211472 2.6179920974 0 2.5544177772 1.9504462166 1.0949171508 0 -0.3527248828 -0.6481205621 3.1967495083 0 -0.742701148 -1.6703661619 4.0531005068 0 -5.1659159034 -1.3768425576 -4.1700156846 0 1.41395036 -2.6512589214 3.7109395915 0 0.1601197817 -2.6946185195 4.3134938652 0 0.7599260826 -3.8836514927 -2.4922448727 0 -0.7847611678 1.6210152833 -1.0916728051 0 -5.1596546297 0.8586165087 -2.7221229305 0 -2.7556266645 -2.4922606638 -3.9293435838 0 -4.3650489205 2.4595160711 -1.1943604432 0 -3.1125919525 1.9239528061 -0.060852037 0 -2.6723487201 2.8762077929 -1.4794794048 0 1.5705987136 2.2395129687 -0.8972801852 0 -1.3065638153 -3.529541763 -2.1091560515 0 -1.7242019248 -1.6553952812 4.5100085107 0 2.1494314431 -3.4256933044 3.899192559 0 -0.1038366648 -3.508641817 4.977207761 0 0.5057539997 -4.9354110457 -2.3654738308 0 1.4213353356 -3.5714734933 -1.6784266895 0 1.2877953765 -3.7560338372 -3.4390793545 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:3.9067,3.2719,1.155;-1.448,.6827,2.8775;-.4236,-1.2774,.0994;.5536,-1.1473,-2.9932;-.9136,.6175,-1.0842;1.3688,.3152,1.7246;2.3954,1.1096,2.1044;-.4722,-3.1063,-2.4903;1.7816,-1.6776,2.8726;-6.0482,-1.7824,-4.7975;-1.9638,.1007,-1.8752;-3.1748,.8187,-1.9105;-1.8043,-1.0903,-2.6067;.8835,.6602,.492;-4.22,.3208,-2.6831;-.2024,-.1014,-.1697;-2.8704,-1.5829,-3.3529;-4.0776,-.8772,-3.3934;-3.3427,2.0878,-1.1178;-.4668,-1.7792,-2.6978;1.6402,1.7298,.0494;.9176,-.7066,2.618;2.5544,1.9504,1.0949;-.3527,-.6481,3.1968;-.7427,-1.6704,4.0531;-5.1659,-1.3768,-4.17;1.414,-2.6513,3.7109;.1601,-2.6946,4.3135;.7599,-3.8837,-2.4922;-.7848,1.621,-1.0917;-5.1597,.8586,-2.7221;-2.7556,-2.4923,-3.9293;-4.365,2.4595,-1.1944;-3.1126,1.924,-.0609;-2.6723,2.8762,-1.4795;1.5706,2.2395,-.8973;-1.3066,-3.5295,-2.1092;-1.7242,-1.6554,4.51;2.1494,-3.4257,3.8992;-.1038,-3.5086,4.9772;.5058,-4.9354,-2.3655;1.4213,-3.5715,-1.6784;1.2878,-3.756,-3.4391; 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 CONF63 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 3314.2730335105 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 -0.0522256454 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.192211 0.000000 6.368766 3.550929 0.000000 6.926741 6.466817 3.245906 0.000000 5.940949 3.998134 2.287297 2.985103 0.000000 3.937901 3.065727 2.896558 5.006051 3.631787 0.000000 2.803713 3.943579 4.202892 5.871224 4.621585 1.352498 0.000000 8.552427 6.642419 3.170794 2.267745 4.004735 5.732476 6.863563 0.000000 5.653640 4.000184 3.565535 6.016321 5.309190 2.336608 2.955570 5.990107 0.000000 12.652217 9.281378 7.474780 6.873377 6.775886 10.097028 11.282533 6.178016 10.961176 0.000000 7.328090 4.815839 2.858412 3.023997 1.412662 4.910217 5.988127 3.589935 6.303264 5.363654 0.000000 8.097067 5.091604 4.000343 4.351819 2.415857 5.840473 6.872489 4.800575 7.326297 4.832948 1.408318 0.000000 8.111393 5.774694 3.043826 2.390019 2.455173 5.550160 6.683725 2.419099 6.574675 4.825928 1.406799 2.451005 0.000000 4.049701 3.335700 2.370001 3.939828 2.390720 1.368900 2.255638 4.991856 3.455362 9.055034 3.744768 4.718710 4.459879 0.000000 9.459498 6.223664 4.970823 5.003809 3.684635 7.117674 8.203980 5.082034 8.418840 3.498100 2.406535 1.391840 2.798631 6.020041 0.000000 5.478895 3.384033 1.226507 3.104409 1.363434 2.496075 3.658775 3.806215 3.959277 7.643073 2.460093 3.565413 3.079492 1.482219 4.757748 0.000000 9.477274 6.780382 4.242503 3.470251 3.717200 6.881430 8.047384 2.969114 7.772129 3.496522 2.416627 2.818006 1.391374 5.822891 2.427776 4.409742 0.000000 10.082193 6.976455 5.070673 4.656277 4.192487 7.568217 8.721948 4.333932 8.615817 2.583523 2.780141 2.426924 2.414960 6.486242 1.399924 5.100098 1.398975 0.000000 7.689068 4.639617 4.618197 5.400391 2.839706 5.780950 6.653253 6.091122 7.507304 5.986504 2.534505 1.505684 3.831977 4.742348 2.518327 3.943766 4.323537 3.809078 0.000000 7.712607 6.173057 2.842165 1.236024 2.923474 5.226173 6.292709 1.343235 6.007849 5.963327 2.539939 3.834293 1.507184 4.236548 4.300672 3.045626 2.498938 3.786159 5.071522 0.000000 2.955883 4.316460 3.647611 4.326148 3.007355 2.209305 2.275574 5.856629 4.427310 9.743730 4.398501 5.277827 5.183889 1.382949 6.617649 2.607019 6.549431 7.165329 5.130331 4.929420 0.000000 5.186859 2.755652 2.909898 5.640185 4.337361 1.430371 2.397159 5.812460 1.324444 10.230812 5.398369 6.291334 5.903692 2.527733 7.453234 3.064589 7.125152 7.817725 6.317813 5.596786 3.613339 0.000000 1.891659 4.561168 4.503156 5.505613 4.307255 2.115694 1.323426 6.898182 4.113432 11.075224 5.714653 6.567880 6.476642 2.195512 7.925979 3.661874 7.854685 8.492550 6.300108 6.117372 1.406272 3.472619 0.000000 6.138197 1.752936 3.161387 6.275792 4.499237 2.461486 3.440186 6.196738 2.391671 9.880987 5.374068 6.016585 5.998596 3.248963 7.103971 3.413856 7.078862 7.573411 5.919500 6.003119 4.419541 1.397138 4.429642 0.000000 7.378431 2.723348 3.985939 7.183574 5.626335 3.717923 4.623107 6.704578 2.786667 10.319639 6.306509 6.904685 6.768827 4.556066 7.837843 4.537126 7.706065 8.197583 6.900857 6.757364 5.767956 2.396830 5.721200 1.389390 0.000000 11.501239 8.229905 6.381855 5.843839 5.619766 8.961672 10.135311 5.276645 9.897275 1.156167 4.207493 3.727003 3.718389 7.904351 2.446978 6.501229 2.445346 1.427357 4.964238 4.940732 8.589412 9.139741 9.919371 8.829897 9.341875 0.000000 6.915911 4.472254 4.278647 6.924378 6.252643 3.570390 4.205716 6.497720 1.336387 11.350478 7.084270 8.043471 7.259946 4.648572 9.025355 4.916656 8.330335 9.152891 8.270494 6.735669 5.714191 2.285292 5.414788 2.719944 2.393819 10.345445 0.000000 7.720854 4.006838 4.484128 7.479047 6.423254 4.150000 4.934409 6.845527 2.395731 11.062852 7.115070 7.886873 7.370377 5.136373 8.788023 5.191825 8.318249 8.980916 8.039903 7.098502 6.320518 2.720399 6.137469 2.387107 1.389958 10.103124 1.391777 0.000000 8.625895 7.386513 3.861336 2.789452 5.004289 5.981872 6.981162 1.456892 5.889969 7.488721 4.865617 6.158949 3.793558 5.437632 6.520171 4.541538 4.383267 5.766496 7.374207 2.444597 6.224598 6.019376 7.079875 6.638623 7.070931 6.649407 6.358147 6.934814 0.000000 5.457339 4.132115 3.154381 3.615311 1.011822 3.778108 4.537629 4.939749 5.760412 7.281525 2.077357 2.650734 3.268973 2.492782 4.002967 2.038626 4.441640 4.730889 2.600346 3.773825 2.682231 4.698658 4.004974 4.870955 6.107672 6.136600 6.793508 6.980926 5.886342 0.000000 10.151572 6.720297 5.912229 6.061221 4.557432 7.917632 8.968695 6.143778 9.268962 3.474430 3.391958 2.144771 3.882020 6.847550 1.083449 5.657839 3.405863 2.152757 2.717704 5.383406 7.394489 8.240102 8.675759 7.772379 8.474012 2.663402 9.844582 9.509226 7.588372 4.730678 0.000000 10.171640 7.623836 4.810974 3.692731 4.599795 7.540524 8.712796 2.767976 8.216807 3.478367 3.401461 3.900521 2.149363 6.536763 3.407420 5.135189 1.082741 2.154853 5.406134 2.695166 7.278701 7.716760 8.554380 7.743125 8.273258 2.666754 8.705434 8.745679 4.044791 5.371753 4.297105 0.000000 8.637185 5.314669 5.583362 6.359082 3.913842 6.781962 7.642515 6.914588 8.452023 5.814593 3.434197 2.149830 4.599302 5.798955 2.609904 4.993610 4.820246 4.006451 1.090492 5.951695 6.175972 7.243229 7.306091 6.711035 7.596919 4.920728 9.142145 8.796517 8.257460 3.678599 2.351241 5.881366 0.000000 7.250198 3.597929 4.183941 5.609991 2.755007 5.085124 5.974081 6.178752 6.747523 6.692602 2.817066 2.155577 4.156803 4.227405 3.266879 3.547296 4.816067 4.459041 1.094031 5.259881 4.758054 5.508013 5.783727 4.984415 5.954840 5.656555 7.459796 7.153792 7.391640 2.563817 3.522466 5.881802 1.772094 0.000000 7.097938 5.029242 4.980224 5.374629 2.889906 5.758070 6.453485 6.453864 7.714603 6.641415 2.891751 2.161371 4.213967 4.630427 3.220876 4.084428 4.840749 4.441328 1.096303 5.293481 4.716979 6.520226 5.899461 6.298306 7.416489 5.616520 8.613430 8.521474 7.648654 2.299758 3.435335 5.901629 1.766397 1.764400 0.000000 3.276426 5.077840 4.164001 4.110668 2.972717 3.258490 3.311694 5.940397 5.440622 9.456966 4.245325 5.056087 5.039831 2.212755 6.356189 3.025360 6.353211 6.917081 4.920625 4.852065 1.077405 4.632851 2.240605 5.366440 6.718987 8.316818 6.721598 7.313499 6.379204 2.442959 7.108673 7.092201 5.947148 4.767753 4.329774 0.000000 9.170165 6.529127 3.275615 3.149073 4.289807 6.052864 7.278761 1.010229 6.146857 5.723943 3.696641 4.736773 2.538736 5.395961 4.862302 4.090570 2.789561 4.045101 6.056654 2.028655 6.403398 5.938141 7.429908 6.112694 6.461260 4.876049 6.484296 6.640684 2.131321 5.275963 5.871794 2.547316 6.786751 6.099007 6.579931 6.559627 0.000000 8.200040 2.865003 4.613857 7.857736 6.092510 4.605271 5.513895 7.257900 3.869359 10.263707 6.626592 7.031918 7.139604 5.320399 7.866019 5.160463 7.946337 8.282951 6.950035 7.317659 6.532702 3.385082 6.555267 2.149465 1.082743 9.341617 3.387957 2.160850 7.756776 6.557152 8.392039 8.543234 7.513081 5.969265 7.570229 7.434029 6.892038 0.000000 7.448202 5.555605 5.066903 7.432512 7.110806 4.396909 4.883688 6.913830 2.060340 12.063804 7.918151 8.950666 7.963241 5.468704 9.896012 5.756530 9.010380 9.922300 9.259173 7.285300 6.454422 3.248438 6.077076 3.803830 3.386634 11.082609 1.084491 2.159508 6.556746 7.680331 10.752668 9.285304 10.149799 8.484666 9.586117 7.445519 6.932167 4.302567 0.000000 8.756063 4.876812 5.373381 8.338755 7.377094 5.231649 5.985569 7.487431 3.367008 11.569851 7.965029 8.694639 8.139794 6.202554 9.501920 6.173285 8.986252 9.632328 8.885901 7.875780 7.400447 3.802691 7.206951 3.378544 2.154386 10.669626 2.154581 1.082970 7.528575 7.975484 10.193818 9.348352 9.584628 7.996733 9.436756 8.387766 7.187735 2.505670 2.499243 0.000000 9.556129 7.929000 4.507808 3.840048 5.872839 6.711367 7.751954 2.077931 6.299060 7.668866 5.630379 6.845679 4.492141 6.294367 7.075340 5.356341 4.859247 6.207488 8.105106 3.319376 7.179386 6.548830 7.974106 7.075039 7.308711 6.934524 6.554767 7.053313 1.089437 6.802553 8.111400 4.364777 8.932031 8.090401 8.479783 7.400610 2.307956 7.937472 6.650336 7.504815 0.000000 7.812598 6.862037 3.439060 2.891030 4.832373 5.166195 6.096813 2.112150 4.942487 8.290015 4.998242 6.360183 4.174042 4.786170 6.926966 4.117525 5.017651 6.359120 7.418747 2.795816 5.580031 5.188486 6.282269 5.954882 6.414645 7.376740 5.467368 6.185681 1.094174 5.672132 8.001527 4.866039 8.371941 7.305666 7.640054 5.865154 2.762014 7.201562 5.626830 6.828438 1.780632 0.000000 8.795210 8.190603 4.646868 2.746512 5.433096 6.576092 7.458656 2.102384 6.663389 7.717400 5.281361 6.571120 4.166518 5.926232 6.893986 5.125010 4.692555 6.089111 7.808992 2.745234 6.510600 6.791473 7.397660 7.508972 8.037766 6.917023 7.235967 7.905735 1.091525 6.222416 7.961070 4.264592 8.696348 7.939652 7.969279 6.518228 2.924157 8.756301 7.396065 8.534151 1.776274 1.775329 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:4.6388,-2.6626,.234;1.1023,1.5666,-2.5857;-.5403,1.033,.517;-1.7518,-1.238,2.4945;-1.0322,-1.0069,-.3933;2.2591,.4684,.0325;3.4784,-.1153,.0747;-2.7843,.766,2.7411;2.6426,2.5761,.9654;-7.7731,-.3982,-.712;-2.4389,-.883,-.4289;-3.0928,-1.1611,-1.6448;-3.1637,-.498,.7137;1.2484,-.4544,.0641;-4.4785,-1.0408,-1.6965;-.1799,-.0592,.091;-4.5459,-.3601,.633;-5.2042,-.6333,-.5708;-2.3108,-1.5635,-2.867;-2.4903,-.3501,2.054;1.8459,-1.6994,.1368;2.1772,1.8928,-.0693;3.2225,-1.412,.1414;1.6585,2.5047,-1.2133;1.5966,3.892,-1.2572;-6.6236,-.5044,-.6484;2.6007,3.9109,.9158;2.0764,4.6095,-.1678;-2.1577,1.0598,4.0231;-.6273,-1.785,-.8976;-4.9993,-1.2496,-2.6233;-5.1155,-.0759,1.5088;-2.9666,-1.654,-3.7336;-1.5344,-.8277,-3.0962;-1.8128,-2.5294,-2.7223;1.3624,-2.6588,.2185;-3.2707,1.5108,2.2624;1.1925,4.3933,-2.1276;2.9955,4.4359,1.7787;2.0487,5.6921,-.1634;-2.5917,1.9776,4.4182;-1.0773,1.1908,3.9102;-2.3385,.2472,4.7291; 0.1767984 0.0772168 0.0693666 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= 1.08D-06 NBF= 1291 NBsUse= 1284 1.00D-06 EigRej= 7.59D-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= 1402 1398 1398 1402 1402 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.18666747914 -4246.27434991235 -0.087682433212 -4246.27425341143 0.000096500913 -4246.27478300225 -0.000529590819 -4246.27486042472 -0.000077422465 -4246.27486683752 -0.000006412803 -4246.27486795613 -0.000001118612 -4246.27486800149 -0.000000045355 -4246.27486801408 -0.000000012589 -4246.27486801566 -0.000000001586 -4246.27486801543 0.000000000230 -4246.27486801597 -0.000000000533 -4246.27486801604 -0.000000000071 -4246.27486802 13 4.236618550176e+03 -1.669756972966e+04 4.900453851875e+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. PT69449S 2024-08-23T06:06:47.000 -482.84336 -101.57245 -62.49628 -56.31655 -56.31268 -56.31258 -19.11967 -19.10144 -14.42255 -14.36864 -14.36354 -14.34561 -14.33848 -14.32497 -10.30931 -10.28528 -10.27729 -10.26175 -10.26132 -10.24635 -10.24345 -10.22747 -10.22630 -10.22386 -10.21128 -10.21021 -10.20868 -10.20552 -10.20178 -10.19863 -10.19830 -10.19506 -10.17323 -9.48735 -8.70741 -7.25130 -7.24252 -7.24209 -6.53806 -6.52623 -6.52594 -2.64917 -2.64573 -2.64551 -2.63602 -2.63602 -1.09126 -1.06849 -1.04732 -0.98119 -0.96587 -0.93100 -0.92608 -0.89639 -0.88505 -0.87794 -0.83047 -0.81565 -0.80474 -0.79994 -0.79277 -0.75247 -0.72202 -0.70606 -0.69487 -0.66774 -0.65641 -0.64251 -0.63659 -0.61491 -0.59590 -0.58837 -0.58389 -0.56139 -0.53940 -0.52996 -0.51995 -0.51188 -0.50803 -0.49588 -0.47634 -0.47300 -0.47224 -0.46150 -0.45731 -0.45221 -0.44605 -0.44147 -0.43762 -0.42992 -0.42737 -0.42343 -0.42139 -0.41675 -0.40713 -0.40448 -0.39456 -0.39376 -0.38891 -0.38245 -0.37997 -0.37108 -0.35847 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0.62539 0.63113 0.63293 0.63771 0.64234 0.64417 0.64602 0.64912 0.65037 0.65329 0.65914 0.66175 0.66544 0.66660 0.67092 0.67329 0.67423 0.67787 0.68321 0.68646 0.68710 0.69079 0.69243 0.70079 0.70380 0.70825 0.71056 0.71370 0.71782 0.72032 0.72198 0.72530 0.72737 0.72924 0.73575 0.73837 0.74161 0.74241 0.74730 0.75179 0.75240 0.75967 0.76317 0.76780 0.76894 0.77399 0.77882 0.78709 0.78818 0.79162 0.79940 0.80081 0.80269 0.80797 0.81187 0.81310 0.81618 0.82041 0.82436 0.82576 0.82783 0.82973 0.83394 0.83627 0.83878 0.84392 0.84738 0.85075 0.85248 0.85915 0.87286 0.87745 0.88046 0.88377 0.88527 0.89452 0.90079 0.90416 0.91038 0.91231 0.91793 0.92620 0.92733 0.93265 0.93813 0.93902 0.94473 0.95039 0.95170 0.95700 0.95855 0.97092 0.97533 0.97833 0.98162 0.98823 0.99003 0.99207 0.99674 1.00368 1.00490 1.01680 1.02023 1.02298 1.03385 1.04161 1.04448 1.04646 1.05181 1.05324 1.05844 1.06212 1.06392 1.06728 1.06864 1.07754 1.07805 1.08372 1.08757 1.09039 1.09178 1.09835 1.09930 1.10227 1.10679 1.11068 1.11566 1.12012 1.12531 1.13183 1.13391 1.14081 1.14421 1.14697 1.14984 1.15375 1.15555 1.16058 1.16361 1.17276 1.17331 1.18335 1.18817 1.19221 1.19398 1.19820 1.20149 1.20867 1.21258 1.21422 1.21533 1.21844 1.22761 1.23222 1.23606 1.23803 1.24317 1.25033 1.25371 1.25733 1.25982 1.26409 1.26941 1.27131 1.27609 1.27914 1.28312 1.28660 1.29215 1.29533 1.30310 1.30342 1.30480 1.31074 1.31327 1.32146 1.32499 1.33001 1.33440 1.33846 1.34204 1.34368 1.34505 1.35261 1.35601 1.35961 1.36208 1.36333 1.36900 1.37407 1.37813 1.38572 1.39027 1.39260 1.39451 1.39896 1.39912 1.40868 1.41370 1.41666 1.41979 1.42056 1.42687 1.42917 1.44346 1.44984 1.45138 1.45483 1.45821 1.46306 1.46876 1.47194 1.47314 1.48064 1.48617 1.48867 1.49232 1.49582 1.50252 1.50471 1.50762 1.51267 1.51727 1.52479 1.53027 1.53125 1.53716 1.54402 1.54881 1.55856 1.56062 1.56269 1.56812 1.57948 1.58180 1.58635 1.58773 1.59407 1.59778 1.59971 1.60718 1.61388 1.62098 1.62911 1.63521 1.63936 1.64425 1.65102 1.65442 1.66175 1.66981 1.67308 1.68289 1.68451 1.69216 1.69500 1.70183 1.70687 1.71278 1.71917 1.72624 1.73021 1.73164 1.73836 1.74989 1.76113 1.76973 1.77950 1.78261 1.78928 1.79380 1.80167 1.81571 1.81741 1.82556 1.83198 1.83825 1.84445 1.84627 1.85713 1.85933 1.86949 1.87877 1.88346 1.89217 1.89500 1.89890 1.90692 1.91689 1.92129 1.92706 1.94984 1.95755 1.95979 1.96967 1.98528 1.99196 1.99897 2.00466 2.00530 2.01252 2.01631 2.02819 2.03149 2.03345 2.04086 2.04734 2.05068 2.05952 2.07775 2.07913 2.08776 2.09223 2.09378 2.10194 2.10462 2.10893 2.11306 2.11678 2.12436 2.13007 2.13390 2.13576 2.14356 2.14954 2.16908 2.17545 2.18576 2.19133 2.19409 2.20293 2.21164 2.22044 2.22316 2.23325 2.23568 2.25148 2.25932 2.27593 2.28394 2.28873 2.29243 2.30816 2.31009 2.32410 2.33464 2.33941 2.35052 2.35092 2.35778 2.37643 2.37775 2.38290 2.39545 2.40793 2.41123 2.41839 2.42579 2.42838 2.43792 2.44245 2.45577 2.46862 2.47697 2.47771 2.49214 2.49767 2.51259 2.51922 2.52690 2.53741 2.54946 2.55345 2.56450 2.57130 2.59055 2.59845 2.61229 2.61330 2.62341 2.63621 2.64901 2.65479 2.66189 2.67623 2.67730 2.68508 2.70146 2.70597 2.71105 2.72423 2.72492 2.73130 2.74291 2.75383 2.76254 2.77149 2.78631 2.78920 2.79666 2.80001 2.80648 2.80702 2.80948 2.81528 2.82337 2.82838 2.83292 2.83472 2.84169 2.84698 2.85830 2.86509 2.87438 2.87777 2.88427 2.88850 2.89696 2.90319 2.91022 2.91246 2.92537 2.93172 2.93754 2.94285 2.94694 2.95103 2.95969 2.96418 2.96664 2.97064 2.97887 2.98235 2.98604 2.99214 2.99579 2.99800 3.00376 3.00803 3.01772 3.02511 3.03094 3.03913 3.04293 3.04623 3.05185 3.07629 3.08282 3.08537 3.09346 3.09800 3.10062 3.10590 3.11920 3.12565 3.14724 3.14786 3.16085 3.17494 3.17825 3.18477 3.18770 3.19064 3.19747 3.20347 3.21277 3.21630 3.22073 3.22599 3.22853 3.23388 3.24737 3.25942 3.26267 3.26838 3.27582 3.27729 3.28320 3.28891 3.29159 3.30101 3.30968 3.31936 3.32054 3.32635 3.32801 3.33624 3.34851 3.35140 3.35567 3.36058 3.36772 3.37184 3.37831 3.38406 3.39220 3.39463 3.40721 3.41518 3.41658 3.42592 3.42796 3.43330 3.43661 3.44156 3.45054 3.46427 3.46915 3.47981 3.48130 3.48431 3.49744 3.51077 3.51148 3.52294 3.52762 3.52977 3.53541 3.54386 3.55862 3.56277 3.56529 3.57245 3.59643 3.60296 3.60391 3.60996 3.61512 3.61848 3.62576 3.63424 3.64641 3.65616 3.66043 3.66729 3.66883 3.67363 3.67788 3.69192 3.69533 3.70421 3.71167 3.71460 3.71883 3.73071 3.74311 3.75363 3.76078 3.76971 3.78062 3.78591 3.79839 3.82418 3.83218 3.84612 3.84783 3.85753 3.86566 3.87360 3.88073 3.89085 3.90633 3.91295 3.91778 3.92814 3.92955 3.93890 3.94544 3.95649 3.95844 3.98054 3.98220 3.99042 4.00225 4.03276 4.03725 4.04853 4.06218 4.06931 4.07850 4.09426 4.10153 4.10975 4.11291 4.11785 4.13433 4.13900 4.14749 4.15609 4.16295 4.16654 4.17509 4.19016 4.19672 4.20976 4.21916 4.22173 4.23199 4.23963 4.24325 4.24645 4.25991 4.27234 4.28218 4.28547 4.28877 4.29268 4.30185 4.30519 4.30836 4.31476 4.31674 4.32426 4.33801 4.34789 4.35296 4.35764 4.36143 4.36716 4.37253 4.37510 4.38577 4.39619 4.39867 4.40305 4.40837 4.42108 4.43396 4.43856 4.44049 4.45263 4.45953 4.46679 4.47132 4.47503 4.48427 4.49039 4.49388 4.50022 4.50474 4.52369 4.52833 4.53906 4.54928 4.55453 4.56457 4.57227 4.58511 4.60811 4.61781 4.62459 4.63254 4.63724 4.65957 4.66969 4.67838 4.70101 4.70429 4.72309 4.73635 4.74373 4.75259 4.75608 4.76906 4.79870 4.80629 4.83329 4.83579 4.85196 4.86134 4.88341 4.89187 4.91856 4.94310 4.95553 4.97040 4.97886 4.99639 5.00405 5.01045 5.02858 5.05006 5.06619 5.09614 5.12368 5.14929 5.15575 5.17588 5.17861 5.18358 5.18963 5.22829 5.24984 5.25106 5.26120 5.27579 5.28450 5.30823 5.33238 5.36258 5.37415 5.40540 5.41107 5.44712 5.46952 5.49753 5.50929 5.53975 5.56716 5.61257 5.62691 5.63324 5.64333 5.64957 5.68120 5.68750 5.71258 5.76069 5.76307 5.77602 5.78423 5.79087 5.81036 5.82179 5.83471 5.85476 5.87994 5.89942 5.93199 5.95419 5.96069 5.97514 6.01951 6.05214 6.09107 6.11184 6.13142 6.13653 6.26950 6.30049 6.31338 6.34314 6.37537 6.41665 6.45656 6.53065 6.53646 6.63430 6.77744 6.87778 6.92040 6.95969 6.99174 7.01078 7.02342 7.08053 7.09296 7.09479 7.12625 7.13469 7.16522 7.17145 7.17789 7.19492 7.20080 7.21121 7.24512 7.25075 7.27207 7.27342 7.28460 7.30234 7.31438 7.32337 7.32831 7.34876 7.35509 7.36534 7.37105 7.37814 7.39490 7.40509 7.41221 7.41854 7.44406 7.45048 7.45731 7.46973 7.47346 7.47622 7.49103 7.50397 7.51260 7.54160 7.56537 7.57686 7.58013 7.58688 7.61366 7.61797 7.62301 7.62727 7.67277 7.67621 7.69189 7.70982 7.72043 7.72682 7.73259 7.75339 7.75641 7.77925 7.79556 7.84499 7.86191 7.88241 7.88535 7.94394 7.96038 7.96584 7.97213 7.98291 8.01615 8.03586 8.04944 8.06380 8.06713 8.08461 8.08632 8.09862 8.12407 8.14652 8.17328 8.20500 8.21905 8.22564 8.27664 8.29852 8.34979 8.35784 8.36234 8.40932 8.41731 8.45510 8.48233 8.55157 8.62305 8.65694 8.69045 8.72811 8.74216 8.76277 8.77461 8.80850 8.89933 9.02759 9.37649 10.13894 10.19542 10.20237 10.20942 10.39398 10.40052 10.44251 10.49363 10.49754 10.50704 10.61897 10.65092 10.68574 10.71231 10.76378 10.79439 10.83622 10.85849 10.87309 10.92675 10.93811 11.04761 11.17105 11.18149 11.20378 11.25079 11.33433 11.38304 11.44577 11.54788 12.21036 14.45142 14.48914 14.53236 14.54624 14.69538 14.71288 14.84081 14.87881 15.12368 15.13788 24.22999 24.25441 24.37444 24.45028 24.56310 24.89686 24.92942 25.07411 25.16851 25.18976 25.19569 25.25607 25.26624 25.37586 25.38538 25.39900 25.48781 25.67050 25.75429 26.35006 27.20426 28.57374 36.16775 36.17716 36.18105 36.22153 36.35934 37.03414 48.25419 50.46346 50.48738 216.17267 289.79222 289.93404 290.406661021 .12360 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 -0.066429 -0.719111 -0.667208 -0.841017 -0.786716 -0.128687 -0.805914 -0.736468 -1.105140 -1.126302 0.249678 0.486322 0.097234 0.605985 -0.450705 0.865101 -0.415238 0.809068 -0.603617 0.952145 -0.397959 0.029978 0.238921 1.536017 -0.132815 0.632620 0.057386 -0.076238 -0.114879 0.284677 0.161705 0.177888 0.148903 0.204231 0.193294 0.192500 0.264589 0.170290 0.163596 0.161935 0.152544 0.178742 0.159096 -0.00000 0.2220 4.3276 -3.8913 5.8240 -259.3956 -151.7304 -174.0899 2.6283 -6.9906 15.4331 -64.3236 43.3415 20.9821 2.6283 -6.9906 15.4331 667.8991 83.5918 12.8155 108.1687 23.8190 67.7521 -4.6206 9.9190 -17.4315 -43.7805 -18579.3658 -3360.6020 -2705.3929 -665.6913 -581.7955 -121.3966 -15.2286 -18.4110 140.1760 -2662.7025 -2432.5558 -1118.2791 114.0064 23.3159 -151.1580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 ALCAMI 2024-08-23T00:00:00.000 0 Single Point Cyantraniliprole CONF63 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.274868 RMSD=1.793e-09 Dipole=-1.3473399,-0.3292123,1.8238942 Quadrupole=-24.509878,29.4569548,-4.9470768,-15.6607167,-24.6128423,-18.6907544 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 3.9066770582 3.2718680979 1.1550228468 0 -1.4480378309 0.6827167844 2.8774619298 0 -0.4235582709 -1.2774163942 0.0994381175 0 0.5535925884 -1.1473120877 -2.993158725 0 -0.9135517906 0.6174506116 -1.0842476387 0 1.3687829559 0.3152202282 1.7245746323 0 2.3954011751 1.109583856 2.1044321188 0 -0.4722291107 -3.1062693376 -2.4903227259 0 1.7815515113 -1.6776220266 2.8725893763 0 -6.0482463521 -1.7823627901 -4.7975257907 0 -1.963786032 0.100673598 -1.8751727252 0 -3.1747962656 0.8187042527 -1.9104647255 0 -1.8042935204 -1.090310757 -2.6067472382 0 0.8834534266 0.6602463576 0.4919764761 0 -4.2199519038 0.3207543507 -2.683066394 0 -0.2023804792 -0.1014192287 -0.1696917433 0 -2.870362141 -1.5829326428 -3.3529001053 0 -4.0775819583 -0.8771609365 -3.393359554 0 -3.3427403111 2.087772329 -1.1177814406 0 -0.4668292123 -1.7791585651 -2.6977536464 0 1.6402215179 1.7298037867 0.0493725691 0 0.9175553702 -0.7066211472 2.6179920974 0 2.5544177772 1.9504462166 1.0949171508 0 -0.3527248828 -0.6481205621 3.1967495083 0 -0.742701148 -1.6703661619 4.0531005068 0 -5.1659159034 -1.3768425576 -4.1700156846 0 1.41395036 -2.6512589214 3.7109395915 0 0.1601197817 -2.6946185195 4.3134938652 0 0.7599260826 -3.8836514927 -2.4922448727 0 -0.7847611678 1.6210152833 -1.0916728051 0 -5.1596546297 0.8586165087 -2.7221229305 0 -2.7556266645 -2.4922606638 -3.9293435838 0 -4.3650489205 2.4595160711 -1.1943604432 0 -3.1125919525 1.9239528061 -0.060852037 0 -2.6723487201 2.8762077929 -1.4794794048 0 1.5705987136 2.2395129687 -0.8972801852 0 -1.3065638153 -3.529541763 -2.1091560515 0 -1.7242019248 -1.6553952812 4.5100085107 0 2.1494314431 -3.4256933044 3.899192559 0 -0.1038366648 -3.508641817 4.977207761 0 0.5057539997 -4.9354110457 -2.3654738308 0 1.4213353356 -3.5714734933 -1.6784266895 0 1.2877953765 -3.7560338372 -3.4390793545