Gaussian 16 GINC-DEPAZ13 ALCAMI Optimization Cyantraniliprole CONF34 gas 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 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:4.3072,2.228,.9524;.1138,1.3449,4.3122;-1.5647,-.0574,.7453;.4451,-1.0608,-3.3619;-.7544,.3516,-1.3512;1.1149,.1681,1.7383;2.3211,.6313,2.0402;-.7924,-2.8934,-3.7726;.387,-1.9825,2.2094;-6.3519,-.8849,-4.9284;-1.931,.0923,-2.0598;-3.0988,.8208,-1.7958;-1.9121,-.879,-3.0755;.6928,.5676,.5151;-4.2346,.5331,-2.539;-.6555,.244,.0081;-3.0548,-1.1209,-3.8199;-4.2258,-.4266,-3.5435;-3.1472,1.9324,-.7939;-.6451,-1.6069,-3.4049;1.6942,1.3541,-.0018;.4826,-.7404,2.6205;2.6734,1.3497,1.0018;.0129,-.3017,3.8532;-.5683,-1.235,4.6945;-5.4023,-.6764,-4.3114;-.1857,-2.8699,3.0054;-.6708,-2.5456,4.2623;.3436,-3.7145,-4.1214;.0951,.2201,-1.8898;-5.1422,1.0923,-2.3517;-3.0391,-1.8287,-4.6381;-3.3446,1.5566,.2092;-2.2071,2.4825,-.7576;-3.9343,2.6392,-1.0522;1.7123,1.8823,-.9397;-1.6747,-3.3441,-3.6063;-.9442,-.9329,5.6622;-.2545,-3.8822,2.6267;-1.1233,-3.3005,4.8896;.9628,-3.9489,-3.2544;.9667,-3.2098,-4.8562;-.0168,-4.6434,-4.5556; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461166/Gau-2648467.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461166/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF34 gas 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 1.8556 1.7124 1.2087 1.2201 1.3978 1.3672 1.0144 1.3269 1.3542 1.4154 1.3109 1.3461 1.4444 1.0046 1.3118 1.3225 1.1515 1.4015 1.4055 1.3875 1.4973 1.3851 1.4979 1.4764 1.3742 1.3892 1.0824 1.3891 1.082 1.4269 1.0892 1.0898 1.089 1.4022 1.0766 1.3902 1.3845 1.3838 1.0811 1.3857 1.083 1.0808 1.091 1.0876 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 43 123.3934 114.3123 117.1995 112.6957 119.232 127.8133 104.7954 121.5483 118.6614 118.4033 118.5757 120.6305 118.8998 120.4315 118.2587 122.607 119.0715 119.8692 120.4034 119.6567 122.0135 106.3501 131.4327 121.6886 119.1165 119.1672 124.8621 122.1552 112.9689 120.079 120.5741 119.324 119.6382 120.3168 120.0263 111.47 111.6626 110.2718 107.4489 108.1433 107.6818 122.3573 122.0396 115.5936 103.7572 128.3749 127.8316 116.422 120.0677 123.5077 121.1393 126.4627 112.398 121.4148 120.6703 117.9014 118.6651 120.0996 121.2296 122.7122 116.378 120.9087 118.6243 120.7444 120.6308 112.1208 110.4827 108.7561 108.146 108.7886 108.4678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 10 10 26 26 18 18 43 43 -1 -2 179.7749 estimate D2E/DX2|estimate D2E/DX2 180.3464 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 59.3241 -122.9127 -146.7056 31.0576 -1.4881 179.8443 -154.7676 26.5648 0.6235 175.2293 -175.9386 -0.5739 10.0217 -174.6136 -108.7206 70.7099 64.9768 -115.5927 179.6056 -0.4334 0.9391 179.837 167.2786 -13.8235 69.9293 -50.782 -169.7263 -96.4443 142.8444 23.9001 179.4007 -0.0083 -0.9534 179.4171 179.2826 2.1929 1.5538 -175.536 -177.8811 -0.9498 -0.1134 176.818 -1.4783 -179.5478 175.7168 -2.3527 -86.1904 34.0028 153.6788 96.7425 -143.0642 -23.3882 -1.4538 176.7966 -178.4081 -0.1578 -36.0198 145.0785 140.9181 -37.9837 20.561 -160.7304 -153.5023 25.2064 0.2719 -177.6502 175.0279 -2.8942 -0.0554 -178.4869 178.0132 -0.4184 1.544 179.9802 -176.7282 1.708 -179.9408 0.1007 -2.0034 178.0381 2.9007 -178.4256 -177.711 0.9628 177.7298 -1.4139 -0.9543 179.902 0.0845 -179.6752 179.2182 -0.5415 0.9146 -179.3254 -179.4723 0.2878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3277.0354108958 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= 1.18D-06 NBF= 756 NBsUse= 752 1.00D-06 EigRej= 8.16D-07 NBFU= 752 Berny optimization. local minimum Step number 20 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00051 0.00205 0.00441 0.00913 0.01125 0.01663 0.01707 0.01711 0.01816 0.01927 0.01968 0.02010 0.02113 0.02159 0.02194 0.02221 0.02228 0.02248 0.02250 0.02265 0.02281 0.02288 0.02291 0.02300 0.02313 0.02350 0.02392 0.02423 0.02478 0.02667 0.02703 0.03042 0.03610 0.04412 0.04997 0.05435 0.07288 0.07345 0.07524 0.07747 0.08227 0.14706 0.15468 0.15641 0.15898 0.15932 0.15975 0.15998 0.16001 0.16002 0.16011 0.16020 0.16042 0.16098 0.16197 0.20464 0.21219 0.21980 0.22106 0.22899 0.23303 0.23528 0.23818 0.24403 0.24592 0.24724 0.24926 0.24960 0.25005 0.25014 0.25064 0.25376 0.25609 0.26431 0.26939 0.27243 0.29464 0.31563 0.32726 0.34053 0.34181 0.34708 0.34774 0.34960 0.35056 0.35127 0.35303 0.35600 0.35652 0.35731 0.35863 0.35878 0.35917 0.36446 0.38678 0.40309 0.41443 0.42014 0.42163 0.43751 0.44940 0.45043 0.45867 0.46169 0.46380 0.46993 0.47133 0.47714 0.47930 0.48409 0.49274 0.50346 0.51869 0.54698 0.55153 0.57664 0.59754 0.61155 0.62861 0.67785 0.94357 1.00147 1.33700 -2.42176555e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 3.56926 3.29314 2.30472 2.32846 2.66334 2.60731 1.92473 2.54740 2.58398 2.70417 2.50267 2.56206 2.75585 1.90379 2.49801 2.52236 2.18391 2.66451 2.67429 2.63412 2.84401 2.63005 2.84243 2.79845 2.61782 2.64260 2.04763 2.64109 2.04603 2.70170 2.06305 2.06475 2.06197 2.65921 2.03437 2.63952 2.62601 2.62797 2.04553 2.63159 2.05015 2.04682 2.06693 2.05957 2.05940 2.15944 1.97830 2.04274 1.96259 2.07991 2.23949 1.82305 2.11291 2.07330 2.07283 2.06107 2.11054 2.06992 2.10190 2.06393 2.13317 2.08518 2.09113 2.09516 2.09619 2.12207 1.85669 2.30317 2.12477 2.07974 2.07819 2.16860 2.13267 1.98181 2.09724 2.10142 2.08417 2.08668 2.10137 2.09489 1.93447 1.93576 1.92830 1.86751 1.90331 1.89287 2.12429 2.12663 2.03218 1.81542 2.23728 2.23014 2.03344 2.09340 2.15630 2.10502 2.21114 1.96701 2.11626 2.10202 2.06456 2.06657 2.09396 2.12261 2.14462 2.02786 2.11070 2.07321 2.10635 2.10361 1.94425 1.91075 1.89982 1.88830 1.91086 1.90967 3.13571 3.14579 1.01311 -2.17166 -2.61591 0.48251 -0.05830 3.09884 -2.69607 0.46107 0.00529 3.09873 -3.09790 -0.00406 0.09729 -3.09206 -1.69539 1.43570 1.38947 -1.76262 3.13158 -0.00453 0.02857 -3.12743 2.93297 -0.22303 1.24309 -0.84467 -2.93140 -1.66137 2.53405 0.44732 3.13581 0.00513 -0.01025 3.13497 3.13266 0.03697 0.03503 -3.06066 -3.11009 -0.00909 -0.01145 3.08955 -0.02814 -3.13580 3.06885 -0.03881 -1.44291 0.62890 2.72845 1.74513 -2.46625 -0.36670 -0.02010 3.09298 -3.12107 -0.00799 -0.61389 2.54213 2.48699 -0.64017 0.25785 -2.89893 -2.82211 0.30429 0.00110 -3.11356 3.08798 -0.02668 -0.00270 -3.12062 3.10500 -0.01293 0.02723 -3.13795 -3.08614 0.03187 -3.13352 0.00219 -0.01870 3.11701 0.04144 -3.12793 -3.11142 0.00239 3.10914 -0.02261 -0.00491 -3.13666 0.00022 -3.13735 3.13180 -0.00577 0.00767 -3.13794 -3.13772 -0.00014 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00011 -0.00007 -0.00006 -0.00009 -0.00008 0.00004 0.00005 0.00006 0.00008 -0.00000 -0.00012 -0.00000 0.00000 0.00013 0.00014 0.00005 0.00005 -0.00009 -0.00010 -0.00001 -0.00000 -0.00002 0.00003 -0.00003 0.00002 0.00056 0.00057 0.00057 0.00058 0.00059 0.00059 -0.00002 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 0.00003 0.00007 0.00004 0.00007 0.00000 0.00002 -0.00002 0.00000 -0.00024 -0.00025 -0.00024 -0.00022 -0.00023 -0.00022 -0.00002 -0.00000 -0.00006 -0.00004 0.00001 -0.00003 0.00005 0.00000 -0.00007 -0.00008 -0.00008 -0.00009 -0.00000 0.00001 -0.00000 0.00002 0.00002 0.00002 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00001 0.00000 -0.00000 -0.00001 0.00003 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 0.00002 0.00003 3.56926 3.29312 2.30471 2.32846 2.66332 2.60734 1.92474 2.54739 2.58400 2.70419 2.50267 2.56207 2.75584 1.90380 2.49801 2.52236 2.18392 2.66451 2.67430 2.63411 2.84401 2.63006 2.84243 2.79844 2.61781 2.64260 2.04763 2.64109 2.04603 2.70169 2.06305 2.06475 2.06198 2.65921 2.03437 2.63951 2.62602 2.62796 2.04553 2.63160 2.05015 2.04682 2.06694 2.05957 2.05940 2.15944 1.97829 2.04273 1.96258 2.07991 2.23949 1.82306 2.11294 2.07327 2.07284 2.06106 2.11055 2.06992 2.10190 2.06393 2.13319 2.08516 2.09114 2.09516 2.09618 2.12206 1.85669 2.30319 2.12478 2.07974 2.07818 2.16859 2.13269 1.98179 2.09723 2.10141 2.08419 2.08668 2.10137 2.09490 1.93446 1.93578 1.92829 1.86750 1.90332 1.89287 2.12429 2.12663 2.03217 1.81543 2.23729 2.23012 2.03343 2.09339 2.15631 2.10504 2.21113 1.96700 2.11628 2.10202 2.06455 2.06658 2.09395 2.12261 2.14462 2.02786 2.11070 2.07321 2.10636 2.10362 1.94426 1.91072 1.89983 1.88830 1.91085 1.90967 3.13572 3.14568 1.01304 -2.17172 -2.61600 0.48242 -0.05826 3.09890 -2.69601 0.46115 0.00529 3.09861 -3.09790 -0.00406 0.09742 -3.09192 -1.69534 1.43575 1.38938 -1.76272 3.13157 -0.00453 0.02856 -3.12740 2.93294 -0.22301 1.24365 -0.84410 -2.93083 -1.66080 2.53464 0.44791 3.13579 0.00512 -0.01025 3.13496 3.13264 0.03696 0.03500 -3.06067 -3.11006 -0.00902 -0.01141 3.08962 -0.02814 -3.13578 3.06884 -0.03881 -1.44315 0.62866 2.72821 1.74490 -2.46648 -0.36692 -0.02012 3.09298 -3.12113 -0.00803 -0.61388 2.54210 2.48704 -0.64017 0.25778 -2.89901 -2.82219 0.30420 0.00110 -3.11355 3.08798 -0.02666 -0.00269 -3.12060 3.10499 -0.01292 0.02722 -3.13796 -3.08616 0.03184 -3.13350 0.00220 -0.01871 3.11699 0.04147 -3.12791 -3.11140 0.00240 3.10912 -0.02263 -0.00492 -3.13667 0.00022 -3.13736 3.13180 -0.00578 0.00768 -3.13792 -3.13770 -0.00011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001237 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.712389e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 1.8888 1.7427 1.2196 1.2322 1.4094 1.3797 1.0185 1.348 1.3674 1.431 1.3244 1.3558 1.4583 1.0074 1.3219 1.3348 1.1557 1.41 1.4152 1.3939 1.505 1.3918 1.5041 1.4809 1.3853 1.3984 1.0836 1.3976 1.0827 1.4297 1.0917 1.0926 1.0911 1.4072 1.0765 1.3968 1.3896 1.3907 1.0824 1.3926 1.0849 1.0831 1.0938 1.0899 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 123.7266 113.348 117.0404 112.448 119.1702 128.3135 104.4531 121.0611 118.7911 118.7647 118.0903 120.9253 118.5978 120.4303 118.2547 122.2218 119.4718 119.8128 120.0436 120.1026 121.5855 106.3808 131.9619 121.7403 119.1604 119.0712 124.2518 122.1929 113.5491 120.163 120.4027 119.4144 119.5581 120.3996 120.0285 110.837 110.9109 110.4835 107.0003 109.0519 108.4537 121.7127 121.8468 116.4352 104.0159 128.1867 127.7774 116.5075 119.9428 123.5468 120.6088 126.689 112.7014 121.2529 120.4369 118.2908 118.4057 119.9752 121.6166 122.8776 116.1876 120.9344 118.7862 120.6852 120.5282 111.3972 109.4777 108.8515 108.1915 109.4843 109.416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 10 26 18 43 -1 179.6631 -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 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5.450142 5.492493 5.984654 6.004475 7.751157 4.221372 3.218890 5.935746 0.000000 6.994717 5.061351 2.997917 5.130573 2.664290 4.780014 5.729694 6.353435 6.068311 6.793714 2.738780 2.152351 4.101703 3.777662 3.332893 2.850166 4.813042 4.514450 1.092621 5.123763 4.331444 5.305285 5.481950 5.458310 6.400587 5.741104 6.877289 7.063256 7.518240 3.467631 3.624811 5.868476 1.755901 0.000000 8.757127 6.149096 3.962473 6.213980 3.960141 6.269162 7.332071 6.973994 7.166315 5.806416 3.415179 2.145903 4.566469 5.367547 2.611500 4.208431 4.784604 3.989614 1.091150 5.899172 6.062501 6.521969 7.203320 6.496301 7.173404 4.907323 7.743171 7.778753 8.304910 4.834050 2.366810 5.834812 1.777682 1.771775 0.000000 3.263433 5.384882 4.219182 3.753123 2.933520 3.254630 3.307599 5.867911 5.277880 9.483834 4.239924 5.136668 4.970241 2.218537 6.430407 3.051781 6.300185 6.939558 5.095422 4.690332 1.076541 4.627438 2.234989 5.503158 6.823478 8.343062 6.579749 7.292570 6.258047 2.433446 7.216914 7.001416 5.359590 4.254761 5.989248 0.000000 9.267220 9.342219 5.579844 3.143660 4.470117 7.093799 8.046320 1.007445 6.849421 5.477680 3.823679 4.816832 2.564636 6.195321 4.821794 5.273721 2.653109 3.917858 6.221488 2.041755 6.735496 7.360984 7.840510 8.418037 8.952608 4.672381 7.455277 8.503996 2.134402 4.317192 5.825328 2.291335 6.475009 6.559741 6.955050 6.602328 0.000000 7.893378 2.869521 4.796441 9.198519 6.966584 4.589336 5.249226 9.859543 3.870907 11.594000 7.635659 7.559739 8.714143 5.544322 8.554170 5.618885 9.594381 9.518829 6.804664 9.177985 6.637767 3.379228 6.409427 2.146117 1.082448 10.638969 3.391062 2.164234 10.581555 7.636402 8.758304 10.499964 5.801064 6.825375 7.449904 7.605851 9.857530 0.000000 7.792541 5.547532 4.635987 7.349025 6.239170 4.400000 5.179268 7.352194 2.058335 10.654582 6.823655 7.376034 7.272489 5.179857 8.233800 5.170528 8.168360 8.606501 7.474049 7.195090 6.302208 3.242273 6.228168 3.806633 3.388791 9.709277 1.084894 2.160912 7.685742 6.578229 8.840576 8.740093 6.690707 7.624559 8.423110 7.221794 7.290399 4.306990 0.000000 8.772661 4.877933 5.235661 9.094123 7.353633 5.225803 5.996105 9.256206 3.366532 11.463791 7.880532 8.029624 8.633192 6.168540 8.864245 6.095398 9.431381 9.531285 7.715362 8.906510 7.377178 3.795630 7.208593 3.379651 2.155104 10.566682 2.155182 1.083131 9.824609 7.931398 9.207924 10.165166 6.722732 7.924590 8.482252 8.362017 9.120980 2.510885 2.500466 0.000000 7.923547 9.325465 6.180042 2.946805 4.999471 6.533328 7.114420 2.118244 6.352637 8.147968 5.121335 6.450895 4.225172 5.844774 6.927772 5.561584 4.974304 6.310709 7.598107 2.856968 6.048483 6.990255 6.832780 8.297835 8.957401 7.273358 7.147134 8.433874 1.093774 4.414779 7.996951 4.771078 7.763963 7.601809 8.526508 5.974727 2.732307 9.992907 6.898205 9.141975 0.000000 8.301043 10.148546 6.920506 2.618760 5.230636 7.410812 7.933895 2.091534 7.666799 7.772924 5.192116 6.495644 4.112381 6.474718 6.847271 6.143059 4.695151 6.089807 7.727155 2.678930 6.431885 8.090603 7.384835 9.357410 10.158883 6.954704 8.578019 9.799661 1.089878 4.507416 7.917450 4.316353 8.129485 7.662298 8.543851 6.057363 2.940389 11.159726 8.454425 10.572937 1.768755 0.000000 9.562931 10.748713 7.292714 3.806157 6.003069 8.099571 8.779084 2.083605 7.850652 7.463920 5.728867 6.915150 4.508368 7.300145 7.049464 6.771797 4.770764 6.118640 8.256280 3.324951 7.542832 8.500010 8.459839 9.739719 10.327989 6.777372 8.528945 9.764249 1.089786 5.503590 8.080349 4.194064 8.528751 8.405682 9.054253 7.345405 2.338674 11.326359 8.213072 10.393240 1.783014 1.779081 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:4.2077,-2.9214,-.8108;3.2364,2.6345,-1.334;-.2972,1.5477,-.1075;-2.1565,-2.7099,.6509;-1.2004,-.5042,-.6166;2.2446,.2966,.3113;3.3617,-.4519,.2162;-3.7118,-2.085,2.1685;1.9034,1.5447,2.2631;-7.7602,1.2332,-.8977;-2.5514,-.1073,-.6782;-2.9655,.9213,-1.5492;-3.4974,-.799,.1151;1.1571,-.3151,-.2482;-4.317,1.2617,-1.5728;-.164,.3516,-.3047;-4.8437,-.453,.0456;-5.2586,.5903,-.7866;-2.0111,1.6133,-2.4847;-3.0557,-1.9392,.9911;1.6025,-1.5316,-.7389;2.3005,1.5484,1.0023;2.9726,-1.5474,-.4182;2.7695,2.6877,.3441;2.8247,3.8818,1.0527;-6.6417,.9462,-.8524;1.9488,2.6943,2.9398;2.4052,3.8843,2.3786;-3.354,-3.146,3.1029;-1.0788,-1.4861,-.3749;-4.6522,2.0464,-2.2407;-5.5814,-1.0052,.6141;-1.465,2.4043,-1.9672;-1.2676,.9125,-2.872;-2.5503,2.0462,-3.3288;1.0404,-2.2818,-1.2681;-4.3062,-1.3372,2.4886;3.1794,4.7823,.568;1.6099,2.6573,3.9697;2.4288,4.7952,2.9641;-2.3888,-2.95,3.5787;-3.2836,-4.0929,2.5679;-4.1279,-3.2182,3.8668; 0.1662821 0.0756023 0.0631781 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= 761 760 760 761 761 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= 1.23D-06 NBF= 756 NBsUse= 752 1.00D-06 EigRej= 8.56D-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= 761 760 761 761 761 MxSgAt= 43 MxSgA2= 43. 1 1.51658637e-02 6.94585738e-01 1.18203565e+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 0.013004433 0.007064296 -0.000063401 -0.000122295 0.014169792 0.004940893 -0.014492518 -0.003427251 0.009324042 0.015085850 0.007471548 0.000248949 0.003766223 0.002718021 -0.004468568 -0.009528640 -0.005439063 0.002291705 0.013474126 -0.001092332 0.014053816 -0.003199765 -0.005682568 -0.001376066 0.004204052 -0.004436153 -0.010816145 -0.007851372 -0.001748641 -0.005242246 -0.001867228 -0.000221304 -0.001172972 -0.001412827 0.001990495 0.001453572 0.001371226 -0.001126823 -0.002059297 -0.006995814 -0.000341864 -0.006485897 -0.004594096 0.003409747 0.002258173 0.011693666 0.002933006 -0.000558069 0.000365153 -0.004063161 -0.004292337 -0.004974763 -0.000971984 -0.003201526 -0.000983371 0.003852180 0.001995741 -0.010523003 0.000685463 0.002056085 0.002252250 0.004996385 -0.008056622 -0.001055629 0.002003434 0.002743245 -0.000487849 0.003134627 -0.007027157 -0.000326414 -0.005649815 0.000066864 -0.002542301 0.000120399 0.005177381 0.005292182 0.001108419 0.003775901 -0.002796553 -0.008389417 0.001052121 -0.002152817 -0.003184430 0.003394699 0.005040455 -0.005624490 -0.002401553 0.001861000 -0.001102481 -0.001128957 -0.000810944 0.000434423 0.000018575 0.000264038 -0.000433277 -0.000278181 0.001062479 -0.001771473 0.001899813 0.002057904 -0.000242538 0.000321331 -0.001503341 0.001005596 -0.000585138 -0.000198070 -0.000110854 0.000066281 -0.002308303 -0.000850292 0.000132006 -0.000229698 0.000879752 0.000881890 -0.000126276 -0.001615914 -0.000462349 -0.000702912 -0.001121643 0.000922120 0.001091438 0.000550361 0.002081387 0.000812974 0.002246657 -0.000637802 -0.000912652 -0.002126834 -0.000842307 0.015085850 0.004720466 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4246.14749984273 -4246.14750116108 -0.000001318346 -4246.14750112220 0.000000038875 -4246.14750119293 -0.000000070727 -4246.14750119646 -0.000000003528 -4246.14750119706 -0.000000000602 -4246.14750119710 -0.000000000037 -4246.14750119696 0.000000000137 -4246.14750119667 0.000000000285 -4246.14750119688 -0.000000000207 -4246.14750120 10 4.237099051528e+03 -1.658277764177e+04 4.842456885413e+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) PT272079S 2024-08-22T19:36:29.000 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 -0.036536 0.292522 -0.161668 -0.315913 0.146995 0.640961 0.138182 -0.145785 0.063070 -0.184589 -0.106614 0.208498 0.307303 0.231633 -0.664856 -0.514538 -0.100499 2.034715 -0.369955 -0.479868 -0.629752 -1.950575 -0.229285 1.310886 -0.399946 -1.207384 -0.093340 0.001272 -0.219687 0.302551 0.140656 0.151561 0.206058 0.166754 0.147196 0.151056 0.258594 0.157434 0.130449 0.139242 0.167642 0.173818 0.141742 -0.00000 -482.83929 -101.57310 -62.49203 -56.31254 -56.30844 -56.30834 -19.12280 -19.12186 -14.42135 -14.37344 -14.36869 -14.36115 -14.34333 -14.32581 -10.31208 -10.30925 -10.28122 -10.26762 -10.26023 -10.25996 -10.24485 -10.23947 -10.23472 -10.22734 -10.22599 -10.22354 -10.22294 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0.98550 0.99112 0.99455 0.99781 1.00083 1.01175 1.01946 1.02068 1.02502 1.03529 1.03864 1.05193 1.05440 1.05691 1.06442 1.07006 1.07788 1.08044 1.08552 1.08988 1.09387 1.10665 1.11346 1.12366 1.12594 1.14015 1.14676 1.16051 1.17191 1.18314 1.19206 1.19944 1.20795 1.21988 1.22295 1.23482 1.25124 1.25892 1.26813 1.27150 1.27789 1.27993 1.29010 1.29081 1.29743 1.31275 1.31496 1.31752 1.32651 1.33955 1.35527 1.36949 1.37672 1.38790 1.40889 1.42146 1.43753 1.44155 1.44496 1.45352 1.45925 1.47470 1.48680 1.49448 1.50322 1.50856 1.51187 1.51929 1.52653 1.53105 1.53385 1.54144 1.54817 1.55504 1.55899 1.56490 1.57918 1.58305 1.59267 1.60424 1.60836 1.61520 1.62819 1.63331 1.63687 1.64691 1.65169 1.66414 1.66667 1.67438 1.68228 1.68652 1.69023 1.70053 1.70921 1.71188 1.72193 1.73372 1.73518 1.74148 1.74797 1.76401 1.76602 1.77301 1.78590 1.79014 1.79396 1.80379 1.82220 1.83237 1.84202 1.84908 1.86779 1.87185 1.87813 1.89010 1.89837 1.91310 1.91848 1.92030 1.92482 1.93251 1.94068 1.94808 1.95388 1.96662 1.97131 1.97718 1.99863 2.00610 2.00871 2.01871 2.02158 2.04252 2.04428 2.04888 2.05611 2.06341 2.07062 2.07562 2.08761 2.09066 2.10761 2.11416 2.12024 2.12629 2.13558 2.13875 2.14734 2.16392 2.17639 2.19695 2.20137 2.22223 2.23793 2.24373 2.27179 2.29179 2.30388 2.31385 2.32781 2.32839 2.34191 2.35754 2.36234 2.36613 2.37863 2.38865 2.41014 2.41146 2.41984 2.44285 2.45291 2.46471 2.47310 2.47769 2.48526 2.50128 2.50844 2.53435 2.54585 2.55352 2.56356 2.56578 2.57220 2.57576 2.59360 2.59976 2.61137 2.61796 2.62273 2.63095 2.64525 2.65912 2.66019 2.67459 2.68485 2.69372 2.69596 2.70170 2.71521 2.72439 2.73463 2.74160 2.75126 2.75951 2.76583 2.77500 2.78977 2.79440 2.80587 2.81251 2.81937 2.82181 2.83347 2.83570 2.84703 2.85624 2.85826 2.87035 2.87949 2.88367 2.88704 2.90567 2.93075 2.93739 2.95245 2.95949 2.96716 2.96849 2.97941 2.98077 2.98740 2.99190 3.01242 3.02260 3.02924 3.03753 3.04811 3.05578 3.06068 3.06529 3.08365 3.10160 3.12010 3.13876 3.17901 3.18525 3.20232 3.21456 3.22290 3.22993 3.25677 3.28425 3.33218 3.33895 3.34436 3.35597 3.36797 3.37206 3.38531 3.41320 3.43732 3.44660 3.47210 3.49794 3.50690 3.57903 3.59171 3.60510 3.61811 3.65600 3.65942 3.67418 3.72133 3.73822 3.77487 3.79547 3.80449 3.80976 3.84257 3.88391 3.90253 3.92951 3.94476 3.95859 3.98008 3.99405 3.99517 4.01029 4.02658 4.03906 4.04019 4.06297 4.09827 4.10874 4.14737 4.15723 4.23147 4.23298 4.29121 4.30043 4.34483 4.37986 4.38594 4.49485 4.57960 4.60992 4.62253 4.81295 4.82260 4.85937 4.94345 5.02070 5.10824 5.12477 5.16085 5.25406 5.27252 5.36546 5.43387 5.78602 5.83766 6.77043 7.55817 7.62066 7.75902 9.83409 23.56227 23.60641 23.72049 23.84256 23.88657 23.89377 23.90503 23.90986 23.91420 23.92370 23.95794 23.97441 23.99947 24.01757 24.06051 24.10894 24.12177 24.12445 24.45871 25.93649 26.27010 26.73978 35.53475 35.56011 35.57437 35.64941 35.67844 35.88970 48.02092 50.00986 50.03221 215.83681 289.75471 289.81584 289.978551020 .83346 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 -0.045638 0.272131 -0.154968 -0.314644 0.122354 0.716589 0.096197 -0.163716 0.035055 -0.180714 -0.067502 0.165857 0.399020 0.229651 -0.597319 -0.507416 -0.168661 1.984365 -0.361433 -0.532861 -0.591273 -1.783840 -0.184761 1.142417 -0.396390 -1.207618 -0.123227 -0.016206 -0.212947 0.296842 0.142346 0.150691 0.207339 0.168258 0.145930 0.151682 0.260033 0.159666 0.135624 0.141891 0.167842 0.175946 0.143407 -0.00000 -6.14830237e-02 5.35289832e-01 1.14163062e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1563 1.3606 2.9017 3.2087 -232.7929 -173.1174 -168.0897 24.3617 -13.5747 0.8909 -41.4596 18.2160 23.2437 24.3617 -13.5747 0.8909 527.4573 -16.4170 24.9215 100.3463 -121.8654 97.1308 6.9349 -21.1411 41.4461 56.1288 -18137.5017 -4643.9638 -2236.4105 626.4498 -932.7191 -72.3078 153.6968 -262.0529 16.3673 -3013.8707 -2529.8363 -1049.8956 -24.5893 -34.5654 18.3002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -4246.1475012 3.521E-9 3.799E-6 -26.5387224,18.6751129,7.8636095,-3.9589807,-23.923047,1.0050293 C01 [X(C19H14Br1Cl1N6O2)] -0.1829901 -1.176521 0.4194626 0.000000530 -0.000000436 0.000000685 -0.000000593 0.000002151 0.000001179 -0.000002363 0.000001865 -0.000004851 -0.000006441 -0.000003360 -0.000000161 -0.000004959 -0.000001492 -0.000007923 0.000007989 0.000001550 0.000009254 -0.000005500 -0.000001117 -0.000001487 -0.000002763 -0.000004427 -0.000003160 0.000005387 0.000005211 -0.000006240 0.000001710 0.000001723 -0.000001827 0.000002219 0.000001227 0.000003293 0.000001570 -0.000003713 0.000000895 -0.000003386 0.000002830 0.000002557 -0.000009552 0.000001191 -0.000010142 0.000001845 -0.000000639 -0.000001081 0.000007842 -0.000002739 0.000009634 -0.000000014 -0.000000564 -0.000002616 -0.000000093 0.000000910 -0.000002181 -0.000003366 0.000004958 -0.000001561 0.000007644 0.000006500 -0.000001467 0.000005966 -0.000001399 0.000008642 -0.000007817 -0.000004938 0.000004536 0.000001275 0.000003513 -0.000010784 0.000003332 -0.000003476 -0.000004577 -0.000001110 0.000001287 0.000001209 -0.000002071 -0.000000739 0.000004683 -0.000007396 -0.000002653 0.000010789 0.000001624 0.000000040 -0.000003813 0.000006026 -0.000005559 -0.000002375 -0.000000660 0.000000706 0.000001495 -0.000000210 0.000000371 -0.000000981 0.000001500 -0.000000533 0.000001274 0.000002636 -0.000000839 -0.000000227 0.000000902 -0.000000651 0.000000677 0.000001768 -0.000000992 -0.000001142 0.000000340 -0.000000697 -0.000000178 -0.000000055 0.000001394 0.000005121 0.000000001 0.000001220 -0.000000367 -0.000000036 0.000001265 -0.000000920 -0.000000107 0.000000561 0.000000077 -0.000002067 -0.000001809 0.000000795 -0.000001034 0.000000977 0.000003841 -0.000000512 0.000001322 -0.000000578 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:4.5583,1.8259,.8108;-.1579,1.6042,3.9401;-1.4953,-.2022,.759;.4489,-.9082,-3.4697;-.7464,.3084,-1.3538;1.1868,.0249,1.7369;2.4484,.4159,2.0063;-.7202,-2.7624,-4.0245;.4787,-2.0664,2.5171;-6.4386,-.9138,-4.8515;-1.9473,.0565,-2.0472;-3.1397,.7224,-1.6969;-1.9225,-.8416,-3.1406;.7761,.4087,.4904;-4.2928,.4389,-2.427;-.5957,.132,.0063;-3.0857,-1.08,-3.8668;-4.281,-.4534,-3.5036;-3.1889,1.7609,-.6087;-.6311,-1.4961,-3.5485;1.8379,1.0942,-.0769;.4778,-.7576,2.7027;2.8346,1.0608,.9159;-.1569,-.1308,3.7775;-.8215,-.9251,4.7041;-5.4752,-.7037,-4.2489;-.1675,-2.8273,3.4031;-.8266,-2.3024,4.512;.4709,-3.4984,-4.4325;.0849,.192,-1.9307;-5.2161,.9463,-2.1738;-3.0678,-1.7303,-4.7322;-3.2776,1.291,.3727;-2.2729,2.3564,-.5962;-4.0355,2.4325,-.7599;1.8844,1.5683,-1.0423;-1.5838,-3.2668,-3.9032;-1.3266,-.4676,5.5451;-.1524,-3.8961,3.2176;-1.3365,-2.9559,5.2091;1.0779,-3.7854,-3.5691;1.0801,-2.8716,-5.0836;.1638,-4.3927,-4.9744; Gaussian 16 GINC-DEPAZ13 ALCAMI Optimization Cyantraniliprole CONF34 gas 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:4.5583,1.8259,.8108;-.1579,1.6042,3.9401;-1.4953,-.2022,.759;.4489,-.9082,-3.4697;-.7464,.3084,-1.3538;1.1868,.0249,1.7369;2.4484,.4159,2.0063;-.7202,-2.7624,-4.0245;.4787,-2.0664,2.5171;-6.4386,-.9138,-4.8515;-1.9473,.0565,-2.0472;-3.1397,.7224,-1.6969;-1.9225,-.8417,-3.1406;.7761,.4087,.4904;-4.2928,.4389,-2.427;-.5957,.132,.0063;-3.0857,-1.08,-3.8668;-4.281,-.4534,-3.5036;-3.1889,1.7609,-.6087;-.6311,-1.4961,-3.5485;1.8379,1.0942,-.0769;.4778,-.7576,2.7027;2.8346,1.0608,.9159;-.1569,-.1308,3.7775;-.8215,-.9251,4.7041;-5.4752,-.7037,-4.2489;-.1675,-2.8273,3.4031;-.8266,-2.3024,4.512;.4709,-3.4984,-4.4325;.0849,.192,-1.9307;-5.2161,.9463,-2.1738;-3.0678,-1.7303,-4.7322;-3.2776,1.291,.3727;-2.2729,2.3564,-.5962;-4.0355,2.4325,-.7599;1.8844,1.5683,-1.0423;-1.5838,-3.2668,-3.9032;-1.3266,-.4676,5.5451;-.1524,-3.8961,3.2176;-1.3365,-2.9559,5.2091;1.0779,-3.7854,-3.5691;1.0801,-2.8716,-5.0836;.1638,-4.3927,-4.9744; Optimization Cyantraniliprole CONF34 gas 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 1.8888 1.7427 1.2196 1.2322 1.4094 1.3797 1.0185 1.348 1.3674 1.431 1.3244 1.3558 1.4583 1.0074 1.3219 1.3348 1.1557 1.41 1.4152 1.3939 1.505 1.3918 1.5041 1.4809 1.3853 1.3984 1.0836 1.3976 1.0827 1.4297 1.0917 1.0926 1.0911 1.4072 1.0765 1.3968 1.3896 1.3907 1.0824 1.3926 1.0849 1.0831 1.0938 1.0899 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 43 123.7266 113.348 117.0404 112.448 119.1702 128.3135 104.4531 121.0611 118.7911 118.7647 118.0903 120.9253 118.5978 120.4303 118.2547 122.2218 119.4718 119.8128 120.0436 120.1026 121.5855 106.3808 131.9619 121.7403 119.1604 119.0712 124.2518 122.1929 113.5491 120.163 120.4027 119.4144 119.5581 120.3996 120.0285 110.837 110.9109 110.4835 107.0003 109.0519 108.4537 121.7127 121.8468 116.4352 104.0159 128.1867 127.7774 116.5075 119.9428 123.5468 120.6088 126.689 112.7014 121.2529 120.4369 118.2908 118.4057 119.9752 121.6166 122.8776 116.1876 120.9344 118.7862 120.6852 120.5282 111.3972 109.4777 108.8515 108.1915 109.4843 109.416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 10 10 26 26 18 18 43 43 -1 -2 179.6631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2404 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 58.0468 -124.4269 -149.8806 27.6457 -3.3405 177.5505 -154.4737 26.4174 0.3029 177.5439 -177.4965 -0.2325 5.5741 -177.1619 -97.1387 82.2597 79.6109 -100.9907 179.4265 -0.2595 1.637 -179.1885 168.0469 -12.7786 71.2238 -48.3962 -167.9569 -95.1897 145.1904 25.6296 179.6686 0.2941 -0.5872 179.6208 179.488 2.118 2.007 -175.3631 -178.195 -0.5209 -0.656 177.0181 -1.6121 -179.6683 175.8324 -2.2238 -82.6725 36.0336 156.3288 99.9884 -141.3055 -21.0103 -1.1516 177.2148 -178.8244 -0.458 -35.1733 145.6534 142.494 -36.6792 14.774 -166.0964 -161.695 17.4346 0.0631 -178.3939 176.9284 -1.5287 -0.1548 -178.7984 177.9031 -0.7406 1.56 -179.7913 -176.8226 1.8262 -179.5372 0.1257 -1.0716 178.5913 2.3745 -179.2173 -178.2715 0.1368 178.1405 -1.2955 -0.2812 -179.7172 0.0128 -179.7569 179.439 -0.3307 0.4393 -179.7907 -179.7783 -0.0082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00059 0.00257 0.00405 0.00545 0.00679 0.00898 0.00975 0.01064 0.01090 0.01396 0.01474 0.01515 0.01670 0.01772 0.01838 0.01920 0.02016 0.02218 0.02309 0.02407 0.02548 0.02590 0.02756 0.02811 0.02824 0.02893 0.02937 0.03092 0.03674 0.03693 0.04707 0.05258 0.05282 0.05524 0.05697 0.05896 0.06032 0.06054 0.06657 0.07896 0.09662 0.10938 0.11834 0.11910 0.12089 0.12339 0.12623 0.12878 0.12942 0.13078 0.14486 0.14669 0.15496 0.15759 0.16201 0.16639 0.17154 0.17836 0.17921 0.18381 0.18957 0.19005 0.19219 0.19284 0.19614 0.19679 0.19868 0.20529 0.21478 0.22159 0.22204 0.22384 0.22426 0.23342 0.24454 0.25723 0.26167 0.28041 0.29196 0.30939 0.31674 0.32066 0.32838 0.33409 0.33534 0.34034 0.34088 0.34390 0.34539 0.34984 0.35297 0.35817 0.35874 0.36134 0.36213 0.36593 0.36784 0.36972 0.37733 0.37941 0.39527 0.40292 0.42393 0.43100 0.43380 0.43605 0.44622 0.44796 0.46009 0.46086 0.47177 0.47374 0.47622 0.49682 0.50796 0.54888 0.55670 0.56756 0.70253 0.76672 0.80543 1.22195 Angle between quadratic step and forces= 77.40 degrees. 1 2 3 0.00177634 0.00000398 0.00000000 0.00000381 0.00000001 0.00000001 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 3.56926 3.29314 2.30472 2.32846 2.66334 2.60731 1.92473 2.54740 2.58398 2.70417 2.50267 2.56206 2.75585 1.90379 2.49801 2.52236 2.18391 2.66451 2.67429 2.63412 2.84401 2.63005 2.84243 2.79845 2.61782 2.64260 2.04763 2.64109 2.04603 2.70170 2.06305 2.06475 2.06197 2.65921 2.03437 2.63952 2.62601 2.62797 2.04553 2.63159 2.05015 2.04682 2.06693 2.05957 2.05940 2.15944 1.97830 2.04274 1.96259 2.07991 2.23949 1.82305 2.11291 2.07330 2.07283 2.06107 2.11054 2.06992 2.10190 2.06393 2.13317 2.08518 2.09113 2.09516 2.09619 2.12207 1.85669 2.30317 2.12477 2.07974 2.07819 2.16860 2.13267 1.98181 2.09724 2.10142 2.08417 2.08668 2.10137 2.09489 1.93447 1.93576 1.92830 1.86751 1.90331 1.89287 2.12429 2.12663 2.03218 1.81542 2.23728 2.23014 2.03344 2.09340 2.15630 2.10502 2.21114 1.96701 2.11626 2.10202 2.06456 2.06657 2.09396 2.12261 2.14462 2.02786 2.11070 2.07321 2.10635 2.10361 1.94425 1.91075 1.89982 1.88830 1.91086 1.90967 3.13571 3.14579 1.01311 -2.17166 -2.61591 0.48251 -0.05830 3.09884 -2.69607 0.46107 0.00529 3.09873 -3.09790 -0.00406 0.09729 -3.09206 -1.69539 1.43570 1.38947 -1.76262 3.13158 -0.00453 0.02857 -3.12743 2.93297 -0.22303 1.24309 -0.84467 -2.93140 -1.66137 2.53405 0.44732 3.13581 0.00513 -0.01025 3.13497 3.13266 0.03697 0.03503 -3.06066 -3.11009 -0.00909 -0.01145 3.08955 -0.02814 -3.13580 3.06885 -0.03881 -1.44291 0.62890 2.72845 1.74513 -2.46625 -0.36670 -0.02010 3.09298 -3.12107 -0.00799 -0.61389 2.54213 2.48699 -0.64017 0.25785 -2.89893 -2.82211 0.30429 0.00110 -3.11356 3.08798 -0.02668 -0.00270 -3.12062 3.10500 -0.01293 0.02723 -3.13795 -3.08614 0.03187 -3.13352 0.00219 -0.01870 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-0.00494 -3.13666 0.00023 -3.13734 3.13178 -0.00579 0.00770 -3.13791 -3.13770 -0.00013 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.012293 0.001776 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.754082e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 787 A 756 A 756 1231 787 119 119 3257.1241356518 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 -0.0499320178 0.000000 5.664321 0.000000 6.384476 3.895085 0.000000 6.533328 7.847685 4.707432 0.000000 5.926881 5.481909 2.298972 2.717701 0.000000 3.932926 3.026000 2.863846 5.340772 3.656512 0.000000 2.805113 3.456120 4.182223 5.978130 4.637775 1.348027 0.000000 8.502599 9.100494 5.480589 2.261122 4.069768 6.678288 7.517485 0.000000 5.891000 3.987933 3.234604 6.097834 4.703606 2.341712 3.209758 6.686841 0.000000 12.668818 11.094163 7.511334 7.024805 6.791824 10.121039 11.303876 6.066493 10.172210 0.000000 7.322637 6.437849 2.854117 2.948862 1.409380 4.913566 5.990215 3.655356 5.587923 5.383088 0.000000 8.170977 6.437752 3.096809 4.322044 2.452957 5.567409 6.710804 4.839010 6.215115 4.848876 1.409999 0.000000 8.045491 7.696302 3.974675 2.395109 2.428674 5.848850 6.868600 2.432356 6.267002 4.829854 1.415175 2.451960 0.000000 4.051585 3.768618 2.367465 4.186125 2.393596 1.367383 2.257121 5.716583 3.212799 9.074024 3.739072 4.496279 4.693665 0.000000 9.526172 7.680830 4.288034 5.038445 3.707498 6.894576 8.068372 5.056122 7.313500 3.508954 2.406641 1.393914 2.786978 5.848599 0.000000 5.484529 4.223037 1.219606 3.775712 1.379729 2.486748 3.653440 4.963945 3.505920 7.670159 2.459546 3.117872 3.551268 1.480874 4.436572 0.000000 9.420894 8.759237 4.969613 3.560988 3.703320 7.132738 8.207139 2.907111 7.377754 3.498511 2.428612 2.821309 1.391764 6.009552 2.416004 4.761237 0.000000 10.096646 8.754620 5.098340 4.751892 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9.764249 1.089786 5.503590 8.080349 4.194064 8.528751 8.405682 9.054253 7.345405 2.338674 11.326359 8.213072 10.393240 1.783014 1.779081 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:4.2077,-2.9214,-.8108;3.2364,2.6345,-1.334;-.2972,1.5477,-.1075;-2.1565,-2.7099,.6509;-1.2004,-.5042,-.6166;2.2446,.2966,.3113;3.3617,-.4519,.2162;-3.7118,-2.085,2.1685;1.9034,1.5447,2.2631;-7.7602,1.2332,-.8977;-2.5514,-.1073,-.6782;-2.9655,.9213,-1.5492;-3.4974,-.799,.1151;1.1571,-.3151,-.2482;-4.317,1.2617,-1.5728;-.164,.3516,-.3047;-4.8437,-.453,.0456;-5.2586,.5903,-.7866;-2.0111,1.6133,-2.4847;-3.0557,-1.9392,.9911;1.6025,-1.5316,-.7389;2.3005,1.5484,1.0023;2.9726,-1.5474,-.4182;2.7695,2.6877,.3441;2.8247,3.8818,1.0527;-6.6417,.9462,-.8524;1.9488,2.6943,2.9398;2.4052,3.8843,2.3786;-3.354,-3.146,3.1029;-1.0788,-1.4861,-.3749;-4.6522,2.0464,-2.2407;-5.5814,-1.0052,.6141;-1.465,2.4043,-1.9672;-1.2676,.9125,-2.872;-2.5503,2.0462,-3.3288;1.0404,-2.2818,-1.2681;-4.3062,-1.3372,2.4886;3.1794,4.7823,.568;1.6099,2.6573,3.9697;2.4288,4.7952,2.9641;-2.3888,-2.95,3.5787;-3.2836,-4.0929,2.5679;-4.1279,-3.2182,3.8668; 0.1662821 0.0756023 0.0631781 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= 1.23D-06 NBF= 756 NBsUse= 752 1.00D-06 EigRej= 8.56D-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= 762 761 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.14750119716 -4246.14750119722 -0.000000000060 -4246.14750120 2 4.237099051367e+03 -1.658277764145e+04 4.842456885255e+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 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. 13375 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= 730000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.90% of shell-pairs survive, threshold= 0.20 IRatSp=72. 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= 4.27D+02 1.01D+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= 1.30D+02 1.79D+00. 129 vectors produced by pass 2 Test12= 7.53D-14 1.00D-09 XBig12= 3.28D+00 1.26D-01. 129 vectors produced by pass 3 Test12= 7.53D-14 1.00D-09 XBig12= 2.56D-02 1.14D-02. 129 vectors produced by pass 4 Test12= 7.53D-14 1.00D-09 XBig12= 1.08D-04 5.83D-04. 126 vectors produced by pass 5 Test12= 7.53D-14 1.00D-09 XBig12= 2.12D-07 2.94D-05. 69 vectors produced by pass 6 Test12= 7.53D-14 1.00D-09 XBig12= 3.38D-10 1.15D-06. 3 vectors produced by pass 7 Test12= 7.53D-14 1.00D-09 XBig12= 5.14D-13 7.01D-08. 3 vectors produced by pass 8 Test12= 7.53D-14 1.00D-09 XBig12= 1.01D-15 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 846 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.412 -25.168 304.604 -10.333 -8.551 262.938 533.491 -43.009 475.443 -31.904 -7.707 420.041 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT165834.700S 2024-08-23T01:28:34.000 -482.83929 -101.57310 -62.49203 -56.31254 -56.30844 -56.30834 -19.12280 -19.12186 -14.42135 -14.37344 -14.36869 -14.36115 -14.34333 -14.32581 -10.31208 -10.30925 -10.28122 -10.26762 -10.26023 -10.25996 -10.24485 -10.23947 -10.23472 -10.22734 -10.22599 -10.22354 -10.22294 -10.22282 -10.22196 -10.21712 -10.21328 -10.20229 -10.18175 -9.48774 -8.70173 -7.25258 -7.24247 -7.24200 -6.53364 -6.51993 -6.51968 -2.64451 -2.64054 -2.64037 -2.62947 -2.62947 -1.09468 -1.07685 -1.07159 -0.98894 -0.97113 -0.95725 -0.92776 -0.90093 -0.89666 -0.88037 -0.83461 -0.82354 -0.81952 -0.80433 -0.79968 -0.75749 -0.74335 -0.72117 -0.70000 -0.67709 -0.66328 -0.66029 -0.64431 -0.62784 -0.61714 -0.59382 -0.58739 -0.57791 -0.54488 -0.54060 -0.53033 -0.52689 -0.52200 -0.50116 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1.47470 1.48680 1.49448 1.50322 1.50856 1.51187 1.51929 1.52653 1.53105 1.53385 1.54144 1.54817 1.55504 1.55899 1.56490 1.57918 1.58305 1.59267 1.60424 1.60836 1.61520 1.62819 1.63331 1.63687 1.64691 1.65169 1.66414 1.66667 1.67438 1.68228 1.68652 1.69023 1.70053 1.70921 1.71188 1.72193 1.73372 1.73518 1.74148 1.74797 1.76401 1.76602 1.77301 1.78590 1.79014 1.79396 1.80379 1.82220 1.83237 1.84202 1.84908 1.86779 1.87185 1.87813 1.89010 1.89837 1.91310 1.91848 1.92030 1.92482 1.93251 1.94068 1.94808 1.95388 1.96662 1.97131 1.97718 1.99863 2.00610 2.00871 2.01871 2.02158 2.04252 2.04428 2.04888 2.05611 2.06341 2.07062 2.07562 2.08761 2.09066 2.10761 2.11416 2.12024 2.12629 2.13558 2.13875 2.14734 2.16392 2.17639 2.19695 2.20137 2.22223 2.23793 2.24373 2.27179 2.29179 2.30388 2.31385 2.32781 2.32839 2.34191 2.35754 2.36234 2.36613 2.37863 2.38865 2.41014 2.41146 2.41984 2.44285 2.45291 2.46471 2.47310 2.47769 2.48526 2.50128 2.50844 2.53435 2.54585 2.55352 2.56356 2.56578 2.57220 2.57576 2.59360 2.59976 2.61137 2.61796 2.62273 2.63095 2.64525 2.65912 2.66019 2.67459 2.68485 2.69372 2.69596 2.70170 2.71521 2.72439 2.73463 2.74160 2.75126 2.75951 2.76583 2.77500 2.78977 2.79440 2.80587 2.81251 2.81937 2.82181 2.83347 2.83570 2.84703 2.85624 2.85826 2.87035 2.87949 2.88367 2.88704 2.90567 2.93075 2.93739 2.95245 2.95949 2.96716 2.96849 2.97941 2.98077 2.98740 2.99190 3.01242 3.02260 3.02924 3.03753 3.04811 3.05578 3.06068 3.06529 3.08365 3.10160 3.12010 3.13876 3.17901 3.18525 3.20232 3.21456 3.22290 3.22993 3.25677 3.28425 3.33218 3.33895 3.34436 3.35597 3.36797 3.37206 3.38531 3.41320 3.43732 3.44660 3.47210 3.49794 3.50690 3.57903 3.59171 3.60510 3.61811 3.65600 3.65942 3.67418 3.72133 3.73822 3.77487 3.79547 3.80449 3.80976 3.84257 3.88391 3.90253 3.92951 3.94476 3.95859 3.98008 3.99405 3.99517 4.01029 4.02658 4.03906 4.04019 4.06297 4.09827 4.10874 4.14737 4.15723 4.23147 4.23298 4.29121 4.30043 4.34483 4.37986 4.38594 4.49485 4.57960 4.60992 4.62253 4.81295 4.82260 4.85937 4.94345 5.02070 5.10824 5.12477 5.16085 5.25406 5.27252 5.36546 5.43387 5.78602 5.83766 6.77043 7.55817 7.62066 7.75902 9.83409 23.56227 23.60641 23.72049 23.84256 23.88657 23.89377 23.90503 23.90986 23.91420 23.92370 23.95794 23.97441 23.99947 24.01757 24.06051 24.10894 24.12177 24.12445 24.45871 25.93649 26.27010 26.73978 35.53475 35.56011 35.57437 35.64941 35.67844 35.88970 48.02092 50.00986 50.03221 215.83681 289.75471 289.81584 289.978551020 .83346 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 -0.045638 0.272131 -0.154968 -0.314644 0.122354 0.716589 0.096197 -0.163716 0.035055 -0.180714 -0.067502 0.165857 0.399020 0.229651 -0.597319 -0.507416 -0.168661 1.984365 -0.361433 -0.532861 -0.591273 -1.783840 -0.184761 1.142417 -0.396390 -1.207618 -0.123227 -0.016206 -0.212947 0.296842 0.142346 0.150691 0.207339 0.168258 0.145930 0.151682 0.260033 0.159666 0.135624 0.141891 0.167842 0.175946 0.143407 -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 -0.045638 0.272131 -0.154968 -0.314644 0.419197 0.716589 0.096197 0.096316 0.035055 -0.180714 -0.067502 0.165857 0.399020 0.229651 -0.454973 -0.507416 -0.017970 1.984365 0.160094 -0.532861 -0.439591 -1.783840 -0.184761 1.142417 -0.236724 -1.207618 0.012398 0.125684 0.274248 0.00000 -6.14831420e-02 5.35290138e-01 1.14163099e+00 3.82412421e+02 -2.51680308e+01 3.04604265e+02 -1.03332860e+01 -8.55066246e+00 2.62938193e+02 -0.7641 0.0074 0.0078 0.0083 1.5118 2.6271 6.2678 16.5450 21.6351 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 6.1952 16.5439 21.6350 29.0147 45.9412 55.0629 63.6418 69.9281 73.2761 95.7833 107.0898 119.6756 125.9412 130.5294 155.5160 156.1024 177.3273 189.5051 214.1461 227.3673 236.1448 269.9875 282.6096 294.1221 306.4852 320.4251 329.9640 339.7045 368.4905 403.3775 411.9734 425.0717 454.9146 469.8814 479.2519 485.8398 489.7880 508.6174 531.4131 558.4126 559.6826 600.4640 627.1211 645.1815 654.2197 668.9631 678.0575 722.7448 729.5865 759.8326 767.7611 780.0022 784.2439 798.3389 811.2222 816.3392 825.3773 901.0362 914.1060 923.5245 928.2621 955.6365 979.6644 984.4863 1000.6013 1030.8713 1038.9124 1063.3318 1066.0319 1074.6938 1093.7279 1121.9702 1146.9191 1156.3457 1165.5314 1177.4870 1184.8449 1239.5406 1245.3462 1252.1392 1267.4271 1294.4462 1295.9352 1315.5596 1323.8727 1329.9211 1362.8531 1378.2037 1418.1871 1434.0943 1441.2086 1454.7492 1467.7155 1471.3455 1479.4556 1483.1420 1491.7590 1504.2725 1508.4712 1523.2446 1543.0257 1558.5366 1607.3170 1609.1933 1616.8421 1634.7949 1700.2636 1735.4698 2332.2098 3034.4447 3038.8640 3101.2061 3103.6735 3113.6465 3137.6976 3165.8950 3184.6609 3189.9693 3191.9587 3205.4161 3268.1089 3457.6332 3640.1661 7.7689 8.5912 8.2193 7.9997 7.2425 6.1661 3.8621 1.8837 2.8568 4.7380 6.4911 6.4129 6.3087 5.9243 5.9206 4.9562 4.2001 2.3600 5.9767 2.2611 3.9363 5.5968 6.8887 10.2934 4.8829 4.8502 6.7649 5.7823 5.2564 6.6524 8.0192 7.5457 5.7643 2.9107 2.2330 6.5619 3.0112 6.7046 4.1151 5.9434 6.0084 3.9518 4.4334 5.4069 4.6880 7.0196 8.6172 1.6151 4.2962 4.3756 4.4322 6.1990 4.6234 4.7609 1.3681 4.0710 2.0153 3.6807 1.7426 1.4488 3.2089 1.3589 8.7997 5.9778 1.3745 1.7593 7.1335 1.6790 4.5272 2.8837 3.1678 1.4604 1.2903 1.8058 1.9000 2.2837 1.6694 2.4135 4.1540 2.8033 2.2111 1.8842 3.1109 4.5483 5.2957 5.2101 9.4946 5.3814 1.2418 2.7803 3.6186 1.2793 2.3110 2.1497 1.0951 1.2125 3.2873 1.2437 1.2140 2.0309 5.0741 1.9323 6.4237 6.3674 4.4392 5.2404 7.0974 9.2024 12.6768 1.0392 1.0352 1.1001 1.0964 1.1032 1.1056 1.0895 1.0919 1.0918 1.0917 1.0967 1.0994 1.0779 1.0782 0.0002 0.0014 0.0023 0.0040 0.0090 0.0110 0.0092 0.0054 0.0090 0.0256 0.0439 0.0541 0.0590 0.0595 0.0844 0.0712 0.0778 0.0499 0.1615 0.0689 0.1293 0.2404 0.3242 0.5246 0.2702 0.2934 0.4340 0.3931 0.4205 0.6377 0.8019 0.8033 0.7028 0.3786 0.3022 0.9126 0.4256 1.0219 0.6847 1.0919 1.1089 0.8395 1.0273 1.3261 1.1822 1.8508 2.3343 0.4971 1.3474 1.4884 1.5393 2.2221 1.6754 1.7878 0.5305 1.5984 0.8089 1.7606 0.8579 0.7281 1.6291 0.7312 4.9759 3.4136 0.8108 1.1016 4.5364 1.1185 3.0312 1.9623 2.2327 1.0831 1.0000 1.4226 1.5207 1.8656 1.3808 2.1848 3.7957 2.5896 2.0927 1.8601 3.0782 4.6379 5.4685 5.4293 10.3902 6.0224 1.4715 3.3690 4.4284 1.5951 2.9332 2.7419 1.4122 1.5714 4.3102 1.6581 1.6275 2.7764 7.1180 2.7654 9.7778 9.7148 6.8373 8.2517 12.0887 16.3300 40.6252 5.6377 5.6326 6.2337 6.2226 6.3015 6.4130 6.4341 6.5244 6.5459 6.5534 6.6392 6.9181 7.5923 8.4180 0.2586 0.2538 0.1051 1.1305 2.1471 2.3670 4.1385 0.4214 0.7968 5.0037 6.2836 0.5994 3.3022 2.2460 1.1753 6.9877 0.5424 1.2411 1.0687 2.0902 5.0948 2.6455 5.1814 11.1059 6.6228 6.3497 3.8663 5.5137 7.8908 5.7943 13.4517 7.5719 2.9077 27.3214 16.7568 9.6270 13.3262 0.2903 6.6350 9.3042 4.2495 1.7039 4.6560 2.1958 8.7591 1.6361 4.4664 45.0046 15.0426 9.4618 52.5092 9.6491 13.3474 16.7579 22.4446 54.9173 22.6130 24.4228 23.7648 3.5280 20.9052 0.0724 54.7913 6.7180 0.6785 1.8541 59.0723 2.4877 22.2190 11.8908 32.1870 6.7540 6.5583 15.2396 6.4244 65.7185 1.5253 54.7618 18.1259 12.6415 89.2798 76.7587 4.2991 88.2412 116.4551 116.0640 101.4595 152.2998 9.3410 17.8700 23.8414 18.5367 24.7554 14.1629 88.9785 51.4114 162.2852 78.6800 32.7559 483.7833 214.5307 230.2630 8.7440 30.9828 87.8628 18.0186 201.2746 201.2341 71.4525 35.6469 13.5030 5.0652 16.6649 13.4638 8.0987 8.8618 1.7170 8.4528 0.4844 3.2014 2.4681 195.4002 34.1715 0.01 0.02 -0.07 0.23 0.02 0.12 -0.01 0.00 -0.12 -0.00 0.04 0.12 -0.02 -0.02 -0.01 -0.02 -0.00 -0.04 -0.01 0.01 -0.04 0.02 0.13 0.11 -0.17 -0.04 -0.04 -0.02 -0.04 -0.02 -0.02 -0.03 -0.01 -0.03 -0.07 -0.06 -0.01 0.02 0.04 -0.01 -0.00 -0.05 -0.03 -0.07 -0.06 -0.01 -0.01 -0.06 -0.01 0.01 0.04 -0.02 -0.03 -0.01 -0.04 -0.12 -0.11 0.00 0.06 0.09 -0.00 0.01 -0.06 -0.04 -0.02 -0.00 -0.00 0.01 -0.06 0.07 -0.02 0.08 0.04 -0.04 0.12 -0.02 -0.04 -0.02 -0.20 -0.07 -0.01 -0.10 -0.07 0.08 0.04 0.18 0.17 -0.01 -0.01 0.04 -0.04 -0.11 -0.10 -0.00 0.04 0.08 -0.03 -0.09 -0.15 -0.05 -0.14 -0.08 -0.05 -0.16 -0.12 0.00 0.01 -0.08 0.03 0.15 0.08 0.12 -0.04 0.18 -0.31 -0.08 -0.04 -0.13 -0.08 0.10 0.04 0.21 0.14 0.03 0.15 0.22 0.05 0.22 0.18 -0.04 -0.03 0.10 0.23 -0.04 0.02 -0.01 0.04 -0.07 0.05 -0.03 -0.16 -0.01 0.04 -0.08 -0.02 0.03 -0.03 -0.03 0.01 0.01 0.08 -0.13 -0.09 -0.13 0.08 -0.08 -0.04 -0.00 0.22 -0.02 0.03 -0.03 -0.06 0.06 0.02 0.01 -0.02 -0.03 -0.02 0.03 -0.04 -0.06 0.05 0.09 -0.01 0.04 -0.07 0.01 -0.03 0.03 -0.03 0.01 0.09 -0.10 0.10 0.01 0.05 -0.06 -0.10 -0.02 0.01 -0.00 -0.02 0.04 -0.05 -0.03 0.00 0.03 0.08 0.01 -0.03 0.07 0.02 -0.04 -0.03 0.00 0.16 -0.14 0.09 -0.10 -0.05 0.06 -0.08 0.12 -0.17 -0.16 -0.00 0.04 -0.10 -0.09 0.07 0.13 0.03 -0.06 0.03 -0.10 0.09 0.01 -0.10 0.12 -0.03 -0.13 0.11 0.04 -0.02 0.01 0.00 0.08 -0.15 -0.03 0.15 -0.01 -0.02 -0.23 0.12 -0.13 -0.06 0.07 -0.09 0.14 -0.20 -0.18 0.10 -0.15 -0.21 0.15 -0.21 -0.13 -0.05 0.03 -0.07 0.17 -0.05 -0.01 -0.01 0.04 0.12 -0.01 0.01 0.08 -0.02 0.03 0.14 0.01 0.04 0.03 0.01 0.03 -0.03 -0.14 -0.09 -0.01 0.04 0.10 -0.01 -0.06 -0.18 -0.21 -0.02 0.01 0.09 -0.01 0.01 0.08 -0.04 -0.03 0.03 -0.02 0.04 0.08 -0.02 -0.03 0.01 -0.02 0.04 0.12 -0.05 -0.07 -0.04 -0.04 -0.08 -0.05 0.01 0.05 0.13 -0.06 -0.03 0.04 -0.04 0.03 0.07 0.06 0.05 -0.00 -0.03 0.03 -0.00 0.14 0.01 -0.02 0.19 0.02 -0.04 -0.05 -0.13 -0.14 0.08 0.11 -0.03 0.16 0.07 -0.05 -0.17 -0.10 -0.02 -0.01 0.04 0.14 -0.01 -0.04 0.00 -0.06 -0.11 -0.09 -0.03 0.05 0.16 0.04 0.07 0.15 0.03 0.04 0.11 -0.07 0.03 0.10 -0.19 -0.12 -0.04 0.25 -0.01 -0.05 0.06 0.15 -0.04 0.20 0.08 -0.07 -0.22 -0.08 0.06 -0.10 -0.08 -0.04 -0.23 -0.15 -0.08 0.10 0.07 -0.04 0.06 -0.07 -0.01 -0.02 -0.09 0.04 -0.11 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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 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5583,1.8259,.8108;-.1579,1.6042,3.9401;-1.4953,-.2022,.759;.4489,-.9082,-3.4697;-.7464,.3084,-1.3538;1.1868,.0249,1.7369;2.4484,.4159,2.0063;-.7202,-2.7624,-4.0245;.4787,-2.0664,2.5171;-6.4386,-.9138,-4.8515;-1.9473,.0565,-2.0472;-3.1397,.7224,-1.6969;-1.9225,-.8417,-3.1406;.7761,.4087,.4904;-4.2928,.4389,-2.427;-.5957,.132,.0063;-3.0857,-1.08,-3.8668;-4.281,-.4534,-3.5036;-3.1889,1.7609,-.6087;-.6311,-1.4961,-3.5485;1.8379,1.0942,-.0769;.4778,-.7576,2.7027;2.8346,1.0608,.9159;-.1569,-.1308,3.7775;-.8215,-.9251,4.7041;-5.4752,-.7037,-4.2489;-.1675,-2.8273,3.4031;-.8266,-2.3024,4.512;.4709,-3.4984,-4.4325;.0849,.192,-1.9307;-5.2161,.9463,-2.1738;-3.0678,-1.7303,-4.7322;-3.2776,1.291,.3727;-2.2729,2.3564,-.5962;-4.0355,2.4325,-.7599;1.8844,1.5683,-1.0423;-1.5838,-3.2668,-3.9032;-1.3266,-.4676,5.5451;-.1524,-3.8961,3.2176;-1.3365,-2.9559,5.2091;1.0779,-3.7854,-3.5691;1.0801,-2.8716,-5.0836;.1638,-4.3927,-4.9744; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyantraniliprole CONF34 gas 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 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7.360558 7.687926 8.623988 7.885019 8.373718 2.663799 8.416037 8.632575 7.563039 5.359901 0.000000 10.076085 9.736324 5.912767 3.825818 4.578044 7.939257 8.968982 2.660358 8.077311 3.470393 3.414266 3.903092 2.152782 6.828381 3.394156 5.659756 1.082715 2.147536 5.404284 2.719063 7.329099 8.294326 8.633048 9.134958 9.733340 2.661388 8.706260 9.529199 3.967133 4.634960 4.280816 0.000000 7.866312 4.749397 2.357033 5.786885 3.217688 4.836821 6.018455 6.504360 5.475411 6.491995 3.024930 2.150749 4.327606 4.150332 3.097599 2.944470 4.861256 4.367621 1.091720 5.490750 5.138996 4.871232 6.140616 4.832495 5.450142 5.492493 5.984654 6.004475 7.751157 4.221372 3.218890 5.935746 0.000000 6.994717 5.061351 2.997917 5.130573 2.664290 4.780014 5.729694 6.353435 6.068311 6.793714 2.738780 2.152351 4.101703 3.777662 3.332893 2.850166 4.813042 4.514450 1.092621 5.123763 4.331444 5.305285 5.481950 5.458310 6.400587 5.741104 6.877289 7.063256 7.518240 3.467631 3.624811 5.868476 1.755901 0.000000 8.757127 6.149096 3.962473 6.213980 3.960141 6.269162 7.332071 6.973994 7.166315 5.806416 3.415179 2.145903 4.566469 5.367547 2.611500 4.208431 4.784604 3.989614 1.091150 5.899172 6.062501 6.521969 7.203320 6.496301 7.173404 4.907323 7.743171 7.778753 8.304910 4.834050 2.366810 5.834812 1.777682 1.771775 0.000000 3.263433 5.384882 4.219182 3.753123 2.933520 3.254630 3.307599 5.867911 5.277880 9.483834 4.239924 5.136668 4.970241 2.218537 6.430407 3.051781 6.300185 6.939558 5.095422 4.690332 1.076541 4.627438 2.234989 5.503158 6.823478 8.343062 6.579749 7.292570 6.258047 2.433446 7.216914 7.001416 5.359590 4.254761 5.989248 0.000000 9.267220 9.342219 5.579844 3.143660 4.470117 7.093799 8.046320 1.007445 6.849421 5.477680 3.823679 4.816832 2.564636 6.195321 4.821794 5.273721 2.653109 3.917858 6.221488 2.041755 6.735496 7.360984 7.840510 8.418037 8.952608 4.672381 7.455277 8.503996 2.134402 4.317192 5.825328 2.291335 6.475009 6.559741 6.955050 6.602328 0.000000 7.893378 2.869521 4.796441 9.198519 6.966584 4.589336 5.249226 9.859543 3.870907 11.594000 7.635659 7.559739 8.714143 5.544322 8.554170 5.618885 9.594381 9.518829 6.804664 9.177985 6.637767 3.379228 6.409427 2.146117 1.082448 10.638969 3.391062 2.164234 10.581555 7.636402 8.758304 10.499964 5.801064 6.825375 7.449904 7.605851 9.857530 0.000000 7.792541 5.547532 4.635987 7.349025 6.239170 4.400000 5.179268 7.352194 2.058335 10.654582 6.823655 7.376034 7.272489 5.179857 8.233800 5.170528 8.168360 8.606501 7.474049 7.195090 6.302208 3.242273 6.228168 3.806633 3.388791 9.709277 1.084894 2.160912 7.685742 6.578229 8.840576 8.740093 6.690707 7.624559 8.423110 7.221794 7.290399 4.306990 0.000000 8.772661 4.877933 5.235661 9.094123 7.353633 5.225803 5.996105 9.256206 3.366532 11.463791 7.880532 8.029624 8.633192 6.168540 8.864245 6.095398 9.431381 9.531285 7.715362 8.906510 7.377178 3.795630 7.208593 3.379651 2.155104 10.566682 2.155182 1.083131 9.824609 7.931398 9.207924 10.165166 6.722732 7.924590 8.482252 8.362017 9.120980 2.510885 2.500466 0.000000 7.923547 9.325465 6.180042 2.946805 4.999471 6.533328 7.114420 2.118244 6.352637 8.147968 5.121335 6.450895 4.225172 5.844774 6.927772 5.561584 4.974304 6.310709 7.598107 2.856968 6.048483 6.990255 6.832780 8.297835 8.957401 7.273358 7.147134 8.433874 1.093774 4.414779 7.996951 4.771078 7.763963 7.601809 8.526508 5.974727 2.732307 9.992907 6.898205 9.141975 0.000000 8.301043 10.148546 6.920506 2.618760 5.230636 7.410812 7.933895 2.091534 7.666799 7.772924 5.192116 6.495644 4.112381 6.474718 6.847271 6.143059 4.695151 6.089807 7.727155 2.678930 6.431885 8.090603 7.384835 9.357410 10.158883 6.954704 8.578019 9.799661 1.089878 4.507416 7.917450 4.316353 8.129485 7.662298 8.543851 6.057363 2.940389 11.159726 8.454425 10.572937 1.768755 0.000000 9.562931 10.748713 7.292714 3.806157 6.003069 8.099571 8.779084 2.083605 7.850652 7.463920 5.728867 6.915150 4.508368 7.300145 7.049464 6.771797 4.770764 6.118640 8.256280 3.324951 7.542832 8.500010 8.459839 9.739719 10.327989 6.777372 8.528945 9.764249 1.089786 5.503590 8.080349 4.194064 8.528751 8.405682 9.054253 7.345405 2.338674 11.326359 8.213072 10.393240 1.783014 1.779081 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:4.2077,-2.9214,-.8108;3.2364,2.6345,-1.334;-.2972,1.5477,-.1075;-2.1565,-2.7099,.6509;-1.2004,-.5042,-.6166;2.2446,.2966,.3113;3.3617,-.4519,.2162;-3.7118,-2.085,2.1685;1.9034,1.5447,2.2631;-7.7602,1.2332,-.8977;-2.5514,-.1073,-.6782;-2.9655,.9213,-1.5492;-3.4974,-.799,.1151;1.1571,-.3151,-.2482;-4.317,1.2617,-1.5728;-.164,.3516,-.3047;-4.8437,-.453,.0456;-5.2586,.5903,-.7866;-2.0111,1.6133,-2.4847;-3.0557,-1.9392,.9911;1.6025,-1.5316,-.7389;2.3005,1.5484,1.0023;2.9726,-1.5474,-.4182;2.7695,2.6877,.3441;2.8247,3.8818,1.0527;-6.6417,.9462,-.8524;1.9488,2.6943,2.9398;2.4052,3.8843,2.3786;-3.354,-3.146,3.1029;-1.0788,-1.4861,-.3749;-4.6522,2.0464,-2.2407;-5.5814,-1.0052,.6141;-1.465,2.4043,-1.9672;-1.2676,.9125,-2.872;-2.5503,2.0462,-3.3288;1.0404,-2.2818,-1.2681;-4.3062,-1.3372,2.4886;3.1794,4.7823,.568;1.6099,2.6573,3.9697;2.4288,4.7952,2.9641;-2.3888,-2.95,3.5787;-3.2836,-4.0929,2.5679;-4.1279,-3.2182,3.8668; 0.1662821 0.0756023 0.0631781 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= 1.23D-06 NBF= 756 NBsUse= 752 1.00D-06 EigRej= 8.56D-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= 762 761 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.14750119703 -4246.14750119736 -0.000000000331 -4246.14750120 2 4.237099051371e+03 -1.658277764125e+04 4.842456885048e+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. PT1578.700S 2024-08-23T01:31:55.000 -482.83929 -101.57310 -62.49203 -56.31254 -56.30844 -56.30834 -19.12280 -19.12186 -14.42135 -14.37344 -14.36869 -14.36115 -14.34333 -14.32581 -10.31208 -10.30925 -10.28122 -10.26762 -10.26023 -10.25996 -10.24485 -10.23947 -10.23472 -10.22734 -10.22599 -10.22354 -10.22294 -10.22282 -10.22196 -10.21712 -10.21328 -10.20229 -10.18175 -9.48774 -8.70173 -7.25258 -7.24247 -7.24200 -6.53364 -6.51993 -6.51968 -2.64451 -2.64054 -2.64037 -2.62947 -2.62947 -1.09468 -1.07685 -1.07159 -0.98894 -0.97113 -0.95725 -0.92776 -0.90093 -0.89666 -0.88037 -0.83461 -0.82354 -0.81952 -0.80433 -0.79968 -0.75749 -0.74335 -0.72117 -0.70000 -0.67709 -0.66328 -0.66029 -0.64431 -0.62784 -0.61714 -0.59382 -0.58739 -0.57791 -0.54488 -0.54060 -0.53033 -0.52689 -0.52200 -0.50116 -0.49598 -0.48048 -0.47776 -0.47517 -0.46825 -0.46301 -0.45278 -0.45260 -0.44667 -0.44363 -0.43871 -0.43611 -0.43357 -0.42420 -0.41961 -0.41766 -0.41478 -0.40759 -0.39919 -0.39457 -0.37674 -0.37246 -0.36194 -0.35209 -0.34285 -0.33594 -0.32879 -0.32368 -0.31678 -0.30619 -0.30193 -0.29744 -0.29418 -0.29088 -0.28747 -0.28584 -0.27454 -0.26335 -0.26079 -0.08533 -0.06603 -0.06308 -0.05551 -0.05040 -0.02036 -0.01487 -0.00815 -0.00381 -0.00147 0.00274 0.00880 0.00945 0.01459 0.01578 0.01825 0.02004 0.02518 0.02939 0.03274 0.04008 0.04067 0.04290 0.04693 0.04821 0.05069 0.05526 0.05883 0.06052 0.06092 0.06550 0.06729 0.06969 0.07093 0.07268 0.07757 0.07950 0.08353 0.08758 0.08904 0.09080 0.09308 0.09755 0.09952 0.10286 0.10928 0.11094 0.11413 0.11655 0.11844 0.12384 0.12428 0.12947 0.13078 0.13358 0.13572 0.13776 0.14143 0.14290 0.14452 0.14677 0.14874 0.15115 0.15459 0.15584 0.16149 0.16393 0.16402 0.17081 0.17190 0.17342 0.17650 0.17821 0.18025 0.18248 0.18396 0.18574 0.18720 0.18914 0.19039 0.19298 0.19496 0.20009 0.20051 0.20305 0.20536 0.20765 0.21023 0.21243 0.21851 0.21957 0.22058 0.22568 0.22697 0.22956 0.23144 0.23461 0.23678 0.23872 0.24190 0.24418 0.24935 0.25162 0.25253 0.25435 0.25561 0.25805 0.26139 0.26352 0.26439 0.26718 0.26809 0.26989 0.27235 0.27485 0.27664 0.28100 0.28435 0.28638 0.29076 0.29109 0.29512 0.29791 0.30469 0.30538 0.30819 0.30859 0.31090 0.31596 0.31853 0.32496 0.32869 0.33069 0.33116 0.33906 0.34044 0.34295 0.34864 0.34947 0.35352 0.36134 0.36360 0.36461 0.37018 0.37187 0.37587 0.37920 0.38044 0.39554 0.39787 0.40367 0.40748 0.41543 0.41845 0.42313 0.42589 0.43040 0.43284 0.43902 0.44432 0.44556 0.45246 0.45951 0.46215 0.46565 0.47073 0.48112 0.48217 0.48874 0.49759 0.50248 0.50557 0.50918 0.51109 0.51690 0.52263 0.53257 0.54015 0.54163 0.54929 0.55540 0.55689 0.56740 0.57072 0.57461 0.58069 0.58304 0.59025 0.59619 0.59877 0.60355 0.60664 0.61000 0.61416 0.62065 0.62212 0.62815 0.63319 0.63925 0.64171 0.64687 0.65166 0.65651 0.65775 0.66188 0.66275 0.66542 0.67223 0.67696 0.67960 0.68400 0.68415 0.68855 0.69474 0.69785 0.70072 0.70326 0.70971 0.71464 0.72508 0.72965 0.73270 0.73756 0.74127 0.74340 0.74676 0.75018 0.75597 0.76102 0.76374 0.77257 0.77667 0.78108 0.78759 0.79127 0.79463 0.80491 0.80782 0.81965 0.82999 0.83535 0.84327 0.84883 0.85175 0.85545 0.86152 0.86742 0.87606 0.87882 0.88513 0.88893 0.89024 0.89768 0.90319 0.90781 0.90909 0.91392 0.91987 0.92410 0.93166 0.93522 0.93769 0.94728 0.95106 0.95800 0.96475 0.97051 0.97419 0.97763 0.98550 0.99112 0.99455 0.99781 1.00083 1.01175 1.01946 1.02068 1.02502 1.03529 1.03864 1.05193 1.05440 1.05691 1.06442 1.07006 1.07788 1.08044 1.08552 1.08988 1.09387 1.10665 1.11346 1.12366 1.12594 1.14015 1.14676 1.16051 1.17191 1.18314 1.19206 1.19944 1.20795 1.21988 1.22295 1.23482 1.25124 1.25892 1.26813 1.27150 1.27789 1.27993 1.29010 1.29081 1.29743 1.31275 1.31496 1.31752 1.32651 1.33955 1.35527 1.36949 1.37672 1.38790 1.40889 1.42146 1.43753 1.44155 1.44496 1.45352 1.45925 1.47470 1.48680 1.49448 1.50322 1.50856 1.51187 1.51929 1.52653 1.53105 1.53385 1.54144 1.54817 1.55504 1.55899 1.56490 1.57918 1.58305 1.59267 1.60424 1.60836 1.61520 1.62819 1.63331 1.63687 1.64691 1.65169 1.66414 1.66667 1.67438 1.68228 1.68652 1.69023 1.70053 1.70921 1.71188 1.72193 1.73372 1.73518 1.74148 1.74797 1.76401 1.76602 1.77301 1.78590 1.79014 1.79396 1.80379 1.82220 1.83237 1.84202 1.84908 1.86779 1.87185 1.87813 1.89010 1.89837 1.91310 1.91848 1.92030 1.92482 1.93251 1.94068 1.94808 1.95388 1.96662 1.97131 1.97718 1.99863 2.00610 2.00871 2.01871 2.02158 2.04252 2.04428 2.04888 2.05611 2.06341 2.07062 2.07562 2.08761 2.09066 2.10761 2.11416 2.12024 2.12629 2.13558 2.13875 2.14734 2.16392 2.17639 2.19695 2.20137 2.22223 2.23793 2.24373 2.27179 2.29179 2.30388 2.31385 2.32781 2.32839 2.34191 2.35754 2.36234 2.36613 2.37863 2.38865 2.41014 2.41146 2.41984 2.44285 2.45291 2.46471 2.47310 2.47769 2.48526 2.50128 2.50844 2.53435 2.54585 2.55352 2.56356 2.56578 2.57220 2.57576 2.59360 2.59976 2.61137 2.61796 2.62273 2.63095 2.64525 2.65912 2.66019 2.67459 2.68485 2.69372 2.69596 2.70170 2.71521 2.72439 2.73463 2.74160 2.75126 2.75951 2.76583 2.77500 2.78977 2.79440 2.80587 2.81251 2.81937 2.82181 2.83347 2.83570 2.84703 2.85624 2.85826 2.87035 2.87949 2.88367 2.88704 2.90567 2.93075 2.93739 2.95245 2.95949 2.96716 2.96849 2.97941 2.98077 2.98740 2.99190 3.01242 3.02260 3.02924 3.03753 3.04811 3.05578 3.06068 3.06529 3.08365 3.10160 3.12010 3.13876 3.17901 3.18525 3.20232 3.21456 3.22290 3.22993 3.25677 3.28425 3.33218 3.33895 3.34436 3.35597 3.36797 3.37206 3.38531 3.41320 3.43732 3.44660 3.47210 3.49794 3.50690 3.57903 3.59171 3.60510 3.61811 3.65600 3.65942 3.67418 3.72133 3.73822 3.77487 3.79547 3.80449 3.80976 3.84257 3.88391 3.90253 3.92951 3.94476 3.95859 3.98008 3.99405 3.99517 4.01029 4.02658 4.03906 4.04019 4.06297 4.09827 4.10874 4.14737 4.15723 4.23147 4.23298 4.29121 4.30043 4.34483 4.37986 4.38594 4.49485 4.57960 4.60992 4.62253 4.81295 4.82260 4.85937 4.94345 5.02070 5.10824 5.12477 5.16085 5.25406 5.27252 5.36546 5.43387 5.78602 5.83766 6.77043 7.55817 7.62066 7.75902 9.83409 23.56227 23.60641 23.72049 23.84256 23.88657 23.89377 23.90503 23.90986 23.91420 23.92370 23.95794 23.97441 23.99947 24.01757 24.06051 24.10894 24.12177 24.12445 24.45871 25.93649 26.27010 26.73978 35.53475 35.56011 35.57437 35.64941 35.67844 35.88970 48.02092 50.00986 50.03221 215.83681 289.75471 289.81584 289.978551020 .83346 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 -0.045638 0.272131 -0.154968 -0.314644 0.122354 0.716589 0.096197 -0.163716 0.035055 -0.180714 -0.067502 0.165857 0.399020 0.229651 -0.597319 -0.507416 -0.168661 1.984365 -0.361433 -0.532861 -0.591273 -1.783840 -0.184761 1.142417 -0.396390 -1.207618 -0.123227 -0.016206 -0.212947 0.296842 0.142346 0.150691 0.207339 0.168258 0.145930 0.151682 0.260033 0.159666 0.135624 0.141891 0.167842 0.175946 0.143407 -0.00000 -0.1563 1.3606 2.9017 3.2087 -232.7929 -173.1174 -168.0897 24.3617 -13.5747 0.8909 -41.4596 18.2160 23.2437 24.3617 -13.5747 0.8909 527.4573 -16.4170 24.9215 100.3463 -121.8654 97.1308 6.9349 -21.1411 41.4461 56.1288 -18137.5015 -4643.9638 -2236.4105 626.4498 -932.7191 -72.3078 153.6968 -262.0529 16.3673 -3013.8707 -2529.8363 -1049.8956 -24.5893 -34.5654 18.3002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Cyantraniliprole CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.1475012 RMSD=5.980e-10 Dipole=-0.1829903,-1.1765213,0.4194628 Quadrupole=-26.538722,18.6751123,7.8636097,-3.9589806,-23.9230466,1.0050284 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 4.558264571 1.8258696469 0.8107702528 0 -0.1579322714 1.604218692 3.940129358 0 -1.495301885 -0.202229737 0.7589542723 0 0.4489212884 -0.9082255758 -3.4696962292 0 -0.7464197409 0.3083529951 -1.3538049287 0 1.1867939044 0.0249302379 1.7368968253 0 2.44842309 0.4159353646 2.0063085629 0 -0.7201687755 -2.7624376988 -4.0244918185 0 0.4786954767 -2.0663700136 2.5170723744 0 -6.4386374761 -0.9137894513 -4.8515044797 0 -1.9472748082 0.056488372 -2.0472477972 0 -3.1397119432 0.7224044066 -1.696894733 0 -1.9225387246 -0.8416497875 -3.1406166023 0 0.7761485725 0.4087280052 0.4903790484 0 -4.2927956701 0.4389177953 -2.4269830451 0 -0.5957471161 0.132047237 0.0062930586 0 -3.0856898629 -1.0799608663 -3.8667676034 0 -4.2810301397 -0.4533835328 -3.5036405598 0 -3.1889235955 1.7608712225 -0.6087081835 0 -0.6311065695 -1.4960655051 -3.54854763 0 1.8378949077 1.0942388346 -0.0768900375 0 0.4778371683 -0.7575785691 2.7027006129 0 2.8345990355 1.0607740155 0.9159116933 0 -0.1569177131 -0.1308327748 3.7775273377 0 -0.8215259185 -0.9251068107 4.7040697075 0 -5.475157032 -0.7037165806 -4.2488728817 0 -0.1675266353 -2.8272516616 3.4031232805 0 -0.8265561046 -2.3024263404 4.5119569232 0 0.4708796643 -3.4984029438 -4.4325340911 0 0.084870327 0.1919958402 -1.9307036782 0 -5.216116609 0.9463191123 -2.1737565713 0 -3.0677671204 -1.7302689301 -4.7322440491 0 -3.2776104738 1.2910265036 0.3727362276 0 -2.2729180036 2.3563519147 -0.5962130887 0 -4.0354739192 2.4325191034 -0.7598675703 0 1.8843624024 1.5683115094 -1.0423100438 0 -1.5838217589 -3.2667518537 -3.9031827863 0 -1.3266045847 -0.4676169751 5.5450758229 0 -0.1524321243 -3.8960516629 3.2175628775 0 -1.3365200162 -2.9559084407 5.2091439923 0 1.0779283338 -3.7853983167 -3.56913005 0 1.0800970538 -2.8716275458 -5.0835650731 0 0.1638072035 -4.3926868371 -4.9743784379 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 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 459.59929999999974 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;5;6;7;8;9;10;3;4;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nBr0Cl0O0O0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.5583,1.8259,.8108;-.1579,1.6042,3.9401;-1.4953,-.2022,.759;.4489,-.9082,-3.4697;-.7464,.3084,-1.3538;1.1868,.0249,1.7369;2.4484,.4159,2.0063;-.7202,-2.7624,-4.0245;.4787,-2.0664,2.5171;-6.4386,-.9138,-4.8515;-1.9473,.0565,-2.0472;-3.1397,.7224,-1.6969;-1.9225,-.8417,-3.1406;.7761,.4087,.4904;-4.2928,.4389,-2.427;-.5957,.132,.0063;-3.0857,-1.08,-3.8668;-4.281,-.4534,-3.5036;-3.1889,1.7609,-.6087;-.6311,-1.4961,-3.5485;1.8379,1.0942,-.0769;.4778,-.7576,2.7027;2.8346,1.0608,.9159;-.1569,-.1308,3.7775;-.8215,-.9251,4.7041;-5.4752,-.7037,-4.2489;-.1675,-2.8273,3.4031;-.8266,-2.3024,4.512;.4709,-3.4984,-4.4325;.0849,.192,-1.9307;-5.2161,.9463,-2.1738;-3.0678,-1.7303,-4.7322;-3.2776,1.291,.3727;-2.2729,2.3564,-.5962;-4.0355,2.4325,-.7599;1.8844,1.5683,-1.0423;-1.5838,-3.2668,-3.9032;-1.3266,-.4676,5.5451;-.1524,-3.8961,3.2176;-1.3365,-2.9559,5.2091;1.0779,-3.7854,-3.5691;1.0801,-2.8716,-5.0836;.1638,-4.3927,-4.9744; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF34 gas 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 3257.1241356518 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 -0.0499320178 0.000000 5.664321 0.000000 6.384476 3.895085 0.000000 6.533328 7.847685 4.707432 0.000000 5.926881 5.481909 2.298972 2.717701 0.000000 3.932926 3.026000 2.863846 5.340772 3.656512 0.000000 2.805113 3.456120 4.182223 5.978130 4.637775 1.348027 0.000000 8.502599 9.100494 5.480589 2.261122 4.069768 6.678288 7.517485 0.000000 5.891000 3.987933 3.234604 6.097834 4.703606 2.341712 3.209758 6.686841 0.000000 12.668818 11.094163 7.511334 7.024805 6.791824 10.121039 11.303876 6.066493 10.172210 0.000000 7.322637 6.437849 2.854117 2.948862 1.409380 4.913566 5.990215 3.655356 5.587923 5.383088 0.000000 8.170977 6.437752 3.096809 4.322044 2.452957 5.567409 6.710804 4.839010 6.215115 4.848876 1.409999 0.000000 8.045491 7.696302 3.974675 2.395109 2.428674 5.848850 6.868600 2.432356 6.267002 4.829854 1.415175 2.451960 0.000000 4.051585 3.768618 2.367465 4.186125 2.393596 1.367383 2.257121 5.716583 3.212799 9.074024 3.739072 4.496279 4.693665 0.000000 9.526172 7.680830 4.288034 5.038445 3.707498 6.894576 8.068372 5.056122 7.313500 3.508954 2.406641 1.393914 2.786978 5.848599 0.000000 5.484529 4.223037 1.219606 3.775712 1.379729 2.486748 3.653440 4.963945 3.505920 7.670159 2.459546 3.117872 3.551268 1.480874 4.436572 0.000000 9.420894 8.759237 4.969613 3.560988 3.703320 7.132738 8.207139 2.907111 7.377754 3.498511 2.428612 2.821309 1.391764 6.009552 2.416004 4.761237 0.000000 10.096646 8.754620 5.098340 4.751892 4.206603 7.588749 8.740755 4.275833 7.842557 2.585339 2.797760 2.439142 2.417647 6.501576 1.398403 5.122858 1.397605 0.000000 7.876425 5.468398 2.931317 5.342588 2.937823 5.259492 6.358211 6.182447 6.153837 5.976267 2.552647 1.504987 3.845440 4.331060 2.504440 3.123437 4.323880 3.804767 0.000000 7.547747 8.118863 4.579893 1.232166 2.843610 5.792591 6.632924 1.355785 6.192629 5.980314 2.529155 3.826660 1.504149 4.682044 4.290692 3.910101 2.509858 3.796201 5.078653 0.000000 2.953580 4.514405 3.672828 4.177349 2.987777 2.203900 2.274326 6.082861 4.308772 9.763714 4.391668 5.247785 5.222542 1.385289 6.598314 2.618271 6.582705 7.181852 5.098640 4.985785 0.000000 5.186858 2.741080 2.824861 6.174303 4.369239 1.430985 2.396937 7.121081 1.321890 10.243439 5.394987 5.885019 6.317692 2.518656 7.106630 3.035561 7.480680 7.826751 5.545552 6.391653 3.606260 0.000000 1.888769 4.289110 4.513076 5.366747 4.305978 2.112404 1.324354 7.187552 4.230015 11.097518 5.714475 6.529444 6.534906 2.200786 7.896924 3.668408 7.906111 8.512185 6.252794 6.203220 1.407194 3.471793 0.000000 5.904513 1.742654 3.302749 7.313934 5.183721 2.448264 3.197495 8.253127 2.395633 10.702019 6.096595 6.292406 7.175193 3.459347 7.478372 3.805770 8.240983 8.374231 5.657797 7.467268 4.509613 1.396774 4.307893 0.000000 7.188032 2.724234 4.066997 8.271927 6.182630 3.706755 4.446220 8.920417 2.788551 11.084271 6.914559 7.004329 7.922013 4.699667 8.047496 4.820545 8.866209 8.919484 6.406611 8.274536 5.831625 2.392047 5.626821 1.389624 0.000000 11.518175 10.032906 6.416313 5.978599 5.636192 8.985653 10.156970 5.186385 9.114999 1.155677 4.227413 3.741753 3.724024 7.923185 2.454154 6.527908 2.448901 1.429677 4.954983 4.958134 8.609228 9.152345 9.941855 9.645463 10.092595 0.000000 7.120740 4.463899 3.955421 7.162284 5.726736 3.570075 4.394604 7.448428 1.334777 10.541681 6.417944 6.887970 7.059973 4.454904 7.853397 4.525404 8.026208 8.382097 6.802537 7.093144 5.613403 2.278296 5.505972 2.722309 2.395482 9.551617 0.000000 7.729030 4.004487 4.352364 8.202282 6.421040 4.143806 4.938953 8.549496 2.395614 11.004462 7.060004 7.283552 7.867460 5.108044 8.226705 5.126494 8.763625 8.922004 6.950711 8.103095 6.300329 2.713191 6.135692 2.388225 1.390662 10.045770 1.392578 0.000000 8.517443 9.825154 6.456174 2.763432 5.044976 7.140608 7.790470 1.458335 7.095619 7.388991 4.916738 6.191551 3.802084 6.292371 6.497487 5.832756 4.337988 5.719758 7.461620 2.450543 6.475548 7.643542 7.414792 8.896053 9.579650 6.572622 7.890218 9.116886 0.000000 5.495132 6.043179 3.144299 1.926530 1.018526 3.833202 4.597455 3.709544 5.003801 7.232565 2.039990 3.276268 2.561641 2.527149 4.412621 2.053969 3.926661 4.685268 3.863518 2.445321 2.706245 4.746004 4.052037 5.722463 6.788939 6.090165 6.134270 6.968552 4.475176 0.000000 10.257657 7.962265 4.874876 6.100119 4.588846 7.559063 8.746395 6.115034 7.969382 3.482082 3.390152 2.142193 3.870311 6.579807 1.083560 5.173342 3.392759 2.145261 2.687449 5.373789 7.360558 7.687926 8.623988 7.885019 8.373718 2.663799 8.416037 8.632575 7.563039 5.359901 0.000000 10.076085 9.736324 5.912767 3.825818 4.578044 7.939257 8.968982 2.660358 8.077311 3.470393 3.414266 3.903092 2.152782 6.828381 3.394156 5.659756 1.082715 2.147536 5.404284 2.719063 7.329099 8.294326 8.633048 9.134958 9.733340 2.661388 8.706260 9.529199 3.967133 4.634960 4.280816 0.000000 7.866312 4.749397 2.357033 5.786885 3.217688 4.836821 6.018455 6.504360 5.475411 6.491995 3.024930 2.150749 4.327606 4.150332 3.097599 2.944470 4.861256 4.367621 1.091720 5.490750 5.138996 4.871232 6.140616 4.832495 5.450142 5.492493 5.984654 6.004475 7.751157 4.221372 3.218890 5.935746 0.000000 6.994717 5.061351 2.997917 5.130573 2.664290 4.780014 5.729694 6.353435 6.068311 6.793714 2.738780 2.152351 4.101703 3.777662 3.332893 2.850166 4.813042 4.514450 1.092621 5.123763 4.331444 5.305285 5.481950 5.458310 6.400587 5.741104 6.877289 7.063256 7.518240 3.467631 3.624811 5.868476 1.755901 0.000000 8.757127 6.149096 3.962473 6.213980 3.960141 6.269162 7.332071 6.973994 7.166315 5.806416 3.415179 2.145903 4.566469 5.367547 2.611500 4.208431 4.784604 3.989614 1.091150 5.899172 6.062501 6.521969 7.203320 6.496301 7.173404 4.907323 7.743171 7.778753 8.304910 4.834050 2.366810 5.834812 1.777682 1.771775 0.000000 3.263433 5.384882 4.219182 3.753123 2.933520 3.254630 3.307599 5.867911 5.277880 9.483834 4.239924 5.136668 4.970241 2.218537 6.430407 3.051781 6.300185 6.939558 5.095422 4.690332 1.076541 4.627438 2.234989 5.503158 6.823478 8.343062 6.579749 7.292570 6.258047 2.433446 7.216914 7.001416 5.359590 4.254761 5.989248 0.000000 9.267220 9.342219 5.579844 3.143660 4.470117 7.093799 8.046320 1.007445 6.849421 5.477680 3.823679 4.816832 2.564636 6.195321 4.821794 5.273721 2.653109 3.917858 6.221488 2.041755 6.735496 7.360984 7.840510 8.418037 8.952608 4.672381 7.455277 8.503996 2.134402 4.317192 5.825328 2.291335 6.475009 6.559741 6.955050 6.602328 0.000000 7.893378 2.869521 4.796441 9.198519 6.966584 4.589336 5.249226 9.859543 3.870907 11.594000 7.635659 7.559739 8.714143 5.544322 8.554170 5.618885 9.594381 9.518829 6.804664 9.177985 6.637767 3.379228 6.409427 2.146117 1.082448 10.638969 3.391062 2.164234 10.581555 7.636402 8.758304 10.499964 5.801064 6.825375 7.449904 7.605851 9.857530 0.000000 7.792541 5.547532 4.635987 7.349025 6.239170 4.400000 5.179268 7.352194 2.058335 10.654582 6.823655 7.376034 7.272489 5.179857 8.233800 5.170528 8.168360 8.606501 7.474049 7.195090 6.302208 3.242273 6.228168 3.806633 3.388791 9.709277 1.084894 2.160912 7.685742 6.578229 8.840576 8.740093 6.690707 7.624559 8.423110 7.221794 7.290399 4.306990 0.000000 8.772661 4.877933 5.235661 9.094123 7.353633 5.225803 5.996105 9.256206 3.366532 11.463791 7.880532 8.029624 8.633192 6.168540 8.864245 6.095398 9.431381 9.531285 7.715362 8.906510 7.377178 3.795630 7.208593 3.379651 2.155104 10.566682 2.155182 1.083131 9.824609 7.931398 9.207924 10.165166 6.722732 7.924590 8.482252 8.362017 9.120980 2.510885 2.500466 0.000000 7.923547 9.325465 6.180042 2.946805 4.999471 6.533328 7.114420 2.118244 6.352637 8.147968 5.121335 6.450895 4.225172 5.844774 6.927772 5.561584 4.974304 6.310709 7.598107 2.856968 6.048483 6.990255 6.832780 8.297835 8.957401 7.273358 7.147134 8.433874 1.093774 4.414779 7.996951 4.771078 7.763963 7.601809 8.526508 5.974727 2.732307 9.992907 6.898205 9.141975 0.000000 8.301043 10.148546 6.920506 2.618760 5.230636 7.410812 7.933895 2.091534 7.666799 7.772924 5.192116 6.495644 4.112381 6.474718 6.847271 6.143059 4.695151 6.089807 7.727155 2.678930 6.431885 8.090603 7.384835 9.357410 10.158883 6.954704 8.578019 9.799661 1.089878 4.507416 7.917450 4.316353 8.129485 7.662298 8.543851 6.057363 2.940389 11.159726 8.454425 10.572937 1.768755 0.000000 9.562931 10.748713 7.292714 3.806157 6.003069 8.099571 8.779084 2.083605 7.850652 7.463920 5.728867 6.915150 4.508368 7.300145 7.049464 6.771797 4.770764 6.118640 8.256280 3.324951 7.542832 8.500010 8.459839 9.739719 10.327989 6.777372 8.528945 9.764249 1.089786 5.503590 8.080349 4.194064 8.528751 8.405682 9.054253 7.345405 2.338674 11.326359 8.213072 10.393240 1.783014 1.779081 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:4.2077,-2.9214,-.8108;3.2364,2.6345,-1.334;-.2972,1.5477,-.1075;-2.1565,-2.7099,.6509;-1.2004,-.5042,-.6166;2.2446,.2966,.3113;3.3617,-.4519,.2162;-3.7118,-2.085,2.1685;1.9034,1.5447,2.2631;-7.7602,1.2332,-.8977;-2.5514,-.1073,-.6782;-2.9655,.9213,-1.5492;-3.4974,-.799,.1151;1.1571,-.3151,-.2482;-4.317,1.2617,-1.5728;-.164,.3516,-.3047;-4.8437,-.453,.0456;-5.2586,.5903,-.7866;-2.0111,1.6133,-2.4847;-3.0557,-1.9392,.9911;1.6025,-1.5316,-.7389;2.3005,1.5484,1.0023;2.9726,-1.5474,-.4182;2.7695,2.6877,.3441;2.8247,3.8818,1.0527;-6.6417,.9462,-.8524;1.9488,2.6943,2.9398;2.4052,3.8843,2.3786;-3.354,-3.146,3.1029;-1.0788,-1.4861,-.3749;-4.6522,2.0464,-2.2407;-5.5814,-1.0052,.6141;-1.465,2.4043,-1.9672;-1.2676,.9125,-2.872;-2.5503,2.0462,-3.3288;1.0404,-2.2818,-1.2681;-4.3062,-1.3372,2.4886;3.1794,4.7823,.568;1.6099,2.6573,3.9697;2.4288,4.7952,2.9641;-2.3888,-2.95,3.5787;-3.2836,-4.0929,2.5679;-4.1279,-3.2182,3.8668; 0.1662821 0.0756023 0.0631781 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= 1.23D-06 NBF= 756 NBsUse= 752 1.00D-06 EigRej= 8.56D-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= 762 761 762 762 762 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.14750119703 -4246.14750119690 0.000000000129 -4246.14750120 2 4.237099051371e+03 -1.658277764125e+04 4.842456885048e+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 4.2099 294.51 0.3477 0.000 118 120 -0.31385 118 121 -0.12393 119 120 0.57309 -4245.99279019 2 Singlet-A 4.3543 284.74 0.0050 0.000 117 120 -0.13320 118 120 0.56189 119 120 0.36511 3 Singlet-A 4.3802 283.06 0.0055 0.000 112 120 -0.15208 113 120 -0.19936 114 120 -0.11090 117 120 0.55258 117 123 -0.14874 118 120 0.17224 4 Singlet-A 4.5587 271.97 0.1531 0.000 115 120 0.39807 118 120 -0.17064 118 121 0.31745 118 122 0.11761 119 120 0.11547 119 121 -0.38916 5 Singlet-A 4.7129 263.07 0.0123 0.000 114 120 -0.11969 115 120 -0.11185 118 121 -0.18833 118 122 0.30613 119 121 -0.28359 119 122 0.47356 6 Singlet-A 4.7398 261.58 0.0674 0.000 110 120 -0.19654 110 121 -0.11864 111 120 -0.17194 111 121 -0.10202 114 120 0.40444 114 121 0.13419 115 120 0.23375 115 121 0.10031 117 120 0.14424 118 121 -0.18791 119 122 0.16506 7 Singlet-A 4.8932 253.38 0.0132 0.000 110 120 0.18979 112 120 0.18516 113 120 0.36245 113 123 -0.12768 116 120 -0.15379 117 120 0.30053 118 121 -0.15123 119 121 -0.11995 119 122 -0.19812 8 Singlet-A 4.9123 252.40 0.0069 0.000 113 120 0.17009 117 120 0.14077 118 121 0.37876 118 122 -0.27203 119 122 0.38227 119 123 0.10800 9 Singlet-A 4.9372 251.12 0.0068 0.000 114 120 -0.13495 115 120 0.13122 116 120 -0.25889 118 121 0.16171 118 122 0.44322 119 121 0.37236 119 123 0.15125 10 Singlet-A 4.9832 248.81 0.0165 0.000 112 122 -0.12820 113 120 0.11052 116 120 0.54598 117 120 0.12086 117 121 0.15318 117 123 0.11269 118 121 0.10867 118 122 0.21235 119 121 0.15469 PT76772.800S 2024-08-23T04:15:56.000 -482.83929 -101.57310 -62.49203 -56.31254 -56.30844 -56.30834 -19.12280 -19.12186 -14.42135 -14.37344 -14.36869 -14.36115 -14.34333 -14.32581 -10.31208 -10.30925 -10.28122 -10.26762 -10.26023 -10.25996 -10.24485 -10.23947 -10.23472 -10.22734 -10.22599 -10.22354 -10.22294 -10.22282 -10.22196 -10.21712 -10.21328 -10.20229 -10.18175 -9.48774 -8.70173 -7.25258 -7.24247 -7.24200 -6.53364 -6.51993 -6.51968 -2.64451 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0.08353 0.08758 0.08904 0.09080 0.09308 0.09755 0.09952 0.10286 0.10928 0.11094 0.11413 0.11655 0.11844 0.12384 0.12428 0.12947 0.13078 0.13358 0.13572 0.13776 0.14143 0.14290 0.14452 0.14677 0.14874 0.15115 0.15459 0.15584 0.16149 0.16393 0.16402 0.17081 0.17190 0.17342 0.17650 0.17821 0.18025 0.18248 0.18396 0.18574 0.18720 0.18914 0.19039 0.19298 0.19496 0.20009 0.20051 0.20305 0.20536 0.20765 0.21023 0.21243 0.21851 0.21957 0.22058 0.22568 0.22697 0.22956 0.23144 0.23461 0.23678 0.23872 0.24190 0.24418 0.24935 0.25162 0.25253 0.25435 0.25561 0.25805 0.26139 0.26352 0.26439 0.26718 0.26809 0.26989 0.27235 0.27485 0.27664 0.28100 0.28435 0.28638 0.29076 0.29109 0.29512 0.29791 0.30469 0.30538 0.30819 0.30859 0.31090 0.31596 0.31853 0.32496 0.32869 0.33069 0.33116 0.33906 0.34044 0.34295 0.34864 0.34947 0.35352 0.36134 0.36360 0.36461 0.37018 0.37187 0.37587 0.37920 0.38044 0.39554 0.39787 0.40367 0.40748 0.41543 0.41845 0.42313 0.42589 0.43040 0.43284 0.43902 0.44432 0.44556 0.45246 0.45951 0.46215 0.46565 0.47073 0.48112 0.48217 0.48874 0.49759 0.50248 0.50557 0.50918 0.51109 0.51690 0.52263 0.53257 0.54015 0.54163 0.54929 0.55540 0.55689 0.56740 0.57072 0.57461 0.58069 0.58304 0.59025 0.59619 0.59877 0.60355 0.60664 0.61000 0.61416 0.62065 0.62212 0.62815 0.63319 0.63925 0.64171 0.64687 0.65166 0.65651 0.65775 0.66188 0.66275 0.66542 0.67223 0.67696 0.67960 0.68400 0.68415 0.68855 0.69474 0.69785 0.70072 0.70326 0.70971 0.71464 0.72508 0.72965 0.73270 0.73756 0.74127 0.74340 0.74676 0.75018 0.75597 0.76102 0.76374 0.77257 0.77667 0.78108 0.78759 0.79127 0.79463 0.80491 0.80782 0.81965 0.82999 0.83535 0.84327 0.84883 0.85175 0.85545 0.86152 0.86742 0.87606 0.87882 0.88513 0.88893 0.89024 0.89768 0.90319 0.90781 0.90909 0.91392 0.91987 0.92410 0.93166 0.93522 0.93769 0.94728 0.95106 0.95800 0.96475 0.97051 0.97419 0.97763 0.98550 0.99112 0.99455 0.99781 1.00083 1.01175 1.01946 1.02068 1.02502 1.03529 1.03864 1.05193 1.05440 1.05691 1.06442 1.07006 1.07788 1.08044 1.08552 1.08988 1.09387 1.10665 1.11346 1.12366 1.12594 1.14015 1.14676 1.16051 1.17191 1.18314 1.19206 1.19944 1.20795 1.21988 1.22295 1.23482 1.25124 1.25892 1.26813 1.27150 1.27789 1.27993 1.29010 1.29081 1.29743 1.31275 1.31496 1.31752 1.32651 1.33955 1.35527 1.36949 1.37672 1.38790 1.40889 1.42146 1.43753 1.44155 1.44496 1.45352 1.45925 1.47470 1.48680 1.49448 1.50322 1.50856 1.51187 1.51929 1.52653 1.53105 1.53385 1.54144 1.54817 1.55504 1.55899 1.56490 1.57918 1.58305 1.59267 1.60424 1.60836 1.61520 1.62819 1.63331 1.63687 1.64691 1.65169 1.66414 1.66667 1.67438 1.68228 1.68652 1.69023 1.70053 1.70921 1.71188 1.72193 1.73372 1.73518 1.74148 1.74797 1.76401 1.76602 1.77301 1.78590 1.79014 1.79396 1.80379 1.82220 1.83237 1.84202 1.84908 1.86779 1.87185 1.87813 1.89010 1.89837 1.91310 1.91848 1.92030 1.92482 1.93251 1.94068 1.94808 1.95388 1.96662 1.97131 1.97718 1.99863 2.00610 2.00871 2.01871 2.02158 2.04252 2.04428 2.04888 2.05611 2.06341 2.07062 2.07562 2.08761 2.09066 2.10761 2.11416 2.12024 2.12629 2.13558 2.13875 2.14734 2.16392 2.17639 2.19695 2.20137 2.22223 2.23793 2.24373 2.27179 2.29179 2.30388 2.31385 2.32781 2.32839 2.34191 2.35754 2.36234 2.36613 2.37863 2.38865 2.41014 2.41146 2.41984 2.44285 2.45291 2.46471 2.47310 2.47769 2.48526 2.50128 2.50844 2.53435 2.54585 2.55352 2.56356 2.56578 2.57220 2.57576 2.59360 2.59976 2.61137 2.61796 2.62273 2.63095 2.64525 2.65912 2.66019 2.67459 2.68485 2.69372 2.69596 2.70170 2.71521 2.72439 2.73463 2.74160 2.75126 2.75951 2.76583 2.77500 2.78977 2.79440 2.80587 2.81251 2.81937 2.82181 2.83347 2.83570 2.84703 2.85624 2.85826 2.87035 2.87949 2.88367 2.88704 2.90567 2.93075 2.93739 2.95245 2.95949 2.96716 2.96849 2.97941 2.98077 2.98740 2.99190 3.01242 3.02260 3.02924 3.03753 3.04811 3.05578 3.06068 3.06529 3.08365 3.10160 3.12010 3.13876 3.17901 3.18525 3.20232 3.21456 3.22290 3.22993 3.25677 3.28425 3.33218 3.33895 3.34436 3.35597 3.36797 3.37206 3.38531 3.41320 3.43732 3.44660 3.47210 3.49794 3.50690 3.57903 3.59171 3.60510 3.61811 3.65600 3.65942 3.67418 3.72133 3.73822 3.77487 3.79547 3.80449 3.80976 3.84257 3.88391 3.90253 3.92951 3.94476 3.95859 3.98008 3.99405 3.99517 4.01029 4.02658 4.03906 4.04019 4.06297 4.09827 4.10874 4.14737 4.15723 4.23147 4.23298 4.29121 4.30043 4.34483 4.37986 4.38594 4.49485 4.57960 4.60992 4.62253 4.81295 4.82260 4.85937 4.94345 5.02070 5.10824 5.12477 5.16085 5.25406 5.27252 5.36546 5.43387 5.78602 5.83766 6.77043 7.55817 7.62066 7.75902 9.83409 23.56227 23.60641 23.72049 23.84256 23.88657 23.89377 23.90503 23.90986 23.91420 23.92370 23.95794 23.97441 23.99947 24.01757 24.06051 24.10894 24.12177 24.12445 24.45871 25.93649 26.27010 26.73978 35.53475 35.56011 35.57437 35.64941 35.67844 35.88970 48.02092 50.00986 50.03221 215.83681 289.75471 289.81584 289.978551020 .83346 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 -0.045638 0.272131 -0.154968 -0.314644 0.122354 0.716589 0.096197 -0.163716 0.035055 -0.180714 -0.067502 0.165857 0.399020 0.229651 -0.597319 -0.507416 -0.168661 1.984365 -0.361433 -0.532861 -0.591273 -1.783840 -0.184761 1.142417 -0.396390 -1.207618 -0.123227 -0.016206 -0.212947 0.296842 0.142346 0.150691 0.207339 0.168258 0.145930 0.151682 0.260033 0.159666 0.135624 0.141891 0.167842 0.175946 0.143407 -0.00000 -0.1563 1.3606 2.9017 3.2087 -232.7929 -173.1174 -168.0897 24.3617 -13.5747 0.8909 -41.4596 18.2160 23.2437 24.3617 -13.5747 0.8909 527.4573 -16.4170 24.9215 100.3463 -121.8654 97.1308 6.9349 -21.1411 41.4461 56.1288 -18137.5015 -4643.9638 -2236.4105 626.4498 -932.7191 -72.3078 153.6968 -262.0529 16.3673 -3013.8707 -2529.8363 -1049.8956 -24.5893 -34.5654 18.3002 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 ALCAMI 2024-08-23T00:00:00.000 0 Electronic spectrum Cyantraniliprole CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.1475012 RMSD=5.677e-10 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 4.558264571 1.8258696469 0.8107702528 0 -0.1579322714 1.604218692 3.940129358 0 -1.495301885 -0.202229737 0.7589542723 0 0.4489212884 -0.9082255758 -3.4696962292 0 -0.7464197409 0.3083529951 -1.3538049287 0 1.1867939044 0.0249302379 1.7368968253 0 2.44842309 0.4159353646 2.0063085629 0 -0.7201687755 -2.7624376988 -4.0244918185 0 0.4786954767 -2.0663700136 2.5170723744 0 -6.4386374761 -0.9137894513 -4.8515044797 0 -1.9472748082 0.056488372 -2.0472477972 0 -3.1397119432 0.7224044066 -1.696894733 0 -1.9225387246 -0.8416497875 -3.1406166023 0 0.7761485725 0.4087280052 0.4903790484 0 -4.2927956701 0.4389177953 -2.4269830451 0 -0.5957471161 0.132047237 0.0062930586 0 -3.0856898629 -1.0799608663 -3.8667676034 0 -4.2810301397 -0.4533835328 -3.5036405598 0 -3.1889235955 1.7608712225 -0.6087081835 0 -0.6311065695 -1.4960655051 -3.54854763 0 1.8378949077 1.0942388346 -0.0768900375 0 0.4778371683 -0.7575785691 2.7027006129 0 2.8345990355 1.0607740155 0.9159116933 0 -0.1569177131 -0.1308327748 3.7775273377 0 -0.8215259185 -0.9251068107 4.7040697075 0 -5.475157032 -0.7037165806 -4.2488728817 0 -0.1675266353 -2.8272516616 3.4031232805 0 -0.8265561046 -2.3024263404 4.5119569232 0 0.4708796643 -3.4984029438 -4.4325340911 0 0.084870327 0.1919958402 -1.9307036782 0 -5.216116609 0.9463191123 -2.1737565713 0 -3.0677671204 -1.7302689301 -4.7322440491 0 -3.2776104738 1.2910265036 0.3727362276 0 -2.2729180036 2.3563519147 -0.5962130887 0 -4.0354739192 2.4325191034 -0.7598675703 0 1.8843624024 1.5683115094 -1.0423100438 0 -1.5838217589 -3.2667518537 -3.9031827863 0 -1.3266045847 -0.4676169751 5.5450758229 0 -0.1524321243 -3.8960516629 3.2175628775 0 -1.3365200162 -2.9559084407 5.2091439923 0 1.0779283338 -3.7853983167 -3.56913005 0 1.0800970538 -2.8716275458 -5.0835650731 0 0.1638072035 -4.3926868371 -4.9743784379 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 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:4.5583,1.8259,.8108;-.1579,1.6042,3.9401;-1.4953,-.2022,.759;.4489,-.9082,-3.4697;-.7464,.3084,-1.3538;1.1868,.0249,1.7369;2.4484,.4159,2.0063;-.7202,-2.7624,-4.0245;.4787,-2.0664,2.5171;-6.4386,-.9138,-4.8515;-1.9473,.0565,-2.0472;-3.1397,.7224,-1.6969;-1.9225,-.8417,-3.1406;.7761,.4087,.4904;-4.2928,.4389,-2.427;-.5957,.132,.0063;-3.0857,-1.08,-3.8668;-4.281,-.4534,-3.5036;-3.1889,1.7609,-.6087;-.6311,-1.4961,-3.5485;1.8379,1.0942,-.0769;.4778,-.7576,2.7027;2.8346,1.0608,.9159;-.1569,-.1308,3.7775;-.8215,-.9251,4.7041;-5.4752,-.7037,-4.2489;-.1675,-2.8273,3.4031;-.8266,-2.3024,4.512;.4709,-3.4984,-4.4325;.0849,.192,-1.9307;-5.2161,.9463,-2.1738;-3.0678,-1.7303,-4.7322;-3.2776,1.291,.3727;-2.2729,2.3564,-.5962;-4.0355,2.4325,-.7599;1.8844,1.5683,-1.0423;-1.5838,-3.2668,-3.9032;-1.3266,-.4676,5.5451;-.1524,-3.8961,3.2176;-1.3365,-2.9559,5.2091;1.0779,-3.7854,-3.5691;1.0801,-2.8716,-5.0836;.1638,-4.3927,-4.9744; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyantraniliprole CONF34 gas 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 3257.1241356518 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 -0.0499320178 0.000000 5.664321 0.000000 6.384476 3.895085 0.000000 6.533328 7.847685 4.707432 0.000000 5.926881 5.481909 2.298972 2.717701 0.000000 3.932926 3.026000 2.863846 5.340772 3.656512 0.000000 2.805113 3.456120 4.182223 5.978130 4.637775 1.348027 0.000000 8.502599 9.100494 5.480589 2.261122 4.069768 6.678288 7.517485 0.000000 5.891000 3.987933 3.234604 6.097834 4.703606 2.341712 3.209758 6.686841 0.000000 12.668818 11.094163 7.511334 7.024805 6.791824 10.121039 11.303876 6.066493 10.172210 0.000000 7.322637 6.437849 2.854117 2.948862 1.409380 4.913566 5.990215 3.655356 5.587923 5.383088 0.000000 8.170977 6.437752 3.096809 4.322044 2.452957 5.567409 6.710804 4.839010 6.215115 4.848876 1.409999 0.000000 8.045491 7.696302 3.974675 2.395109 2.428674 5.848850 6.868600 2.432356 6.267002 4.829854 1.415175 2.451960 0.000000 4.051585 3.768618 2.367465 4.186125 2.393596 1.367383 2.257121 5.716583 3.212799 9.074024 3.739072 4.496279 4.693665 0.000000 9.526172 7.680830 4.288034 5.038445 3.707498 6.894576 8.068372 5.056122 7.313500 3.508954 2.406641 1.393914 2.786978 5.848599 0.000000 5.484529 4.223037 1.219606 3.775712 1.379729 2.486748 3.653440 4.963945 3.505920 7.670159 2.459546 3.117872 3.551268 1.480874 4.436572 0.000000 9.420894 8.759237 4.969613 3.560988 3.703320 7.132738 8.207139 2.907111 7.377754 3.498511 2.428612 2.821309 1.391764 6.009552 2.416004 4.761237 0.000000 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8.459839 9.739719 10.327989 6.777372 8.528945 9.764249 1.089786 5.503590 8.080349 4.194064 8.528751 8.405682 9.054253 7.345405 2.338674 11.326359 8.213072 10.393240 1.783014 1.779081 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:4.2077,-2.9214,-.8108;3.2364,2.6345,-1.334;-.2972,1.5477,-.1075;-2.1565,-2.7099,.6509;-1.2004,-.5042,-.6166;2.2446,.2966,.3113;3.3617,-.4519,.2162;-3.7118,-2.085,2.1685;1.9034,1.5447,2.2631;-7.7602,1.2332,-.8977;-2.5514,-.1073,-.6782;-2.9655,.9213,-1.5492;-3.4974,-.799,.1151;1.1571,-.3151,-.2482;-4.317,1.2617,-1.5728;-.164,.3516,-.3047;-4.8437,-.453,.0456;-5.2586,.5903,-.7866;-2.0111,1.6133,-2.4847;-3.0557,-1.9392,.9911;1.6025,-1.5316,-.7389;2.3005,1.5484,1.0023;2.9726,-1.5474,-.4182;2.7695,2.6877,.3441;2.8247,3.8818,1.0527;-6.6417,.9462,-.8524;1.9488,2.6943,2.9398;2.4052,3.8843,2.3786;-3.354,-3.146,3.1029;-1.0788,-1.4861,-.3749;-4.6522,2.0464,-2.2407;-5.5814,-1.0052,.6141;-1.465,2.4043,-1.9672;-1.2676,.9125,-2.872;-2.5503,2.0462,-3.3288;1.0404,-2.2818,-1.2681;-4.3062,-1.3372,2.4886;3.1794,4.7823,.568;1.6099,2.6573,3.9697;2.4288,4.7952,2.9641;-2.3888,-2.95,3.5787;-3.2836,-4.0929,2.5679;-4.1279,-3.2182,3.8668; 0.1662821 0.0756023 0.0631781 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= 1.14D-06 NBF= 1291 NBsUse= 1284 1.00D-06 EigRej= 9.05D-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= 1400 1400 1400 1400 1400 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -4246.15196285301 -4246.24096838354 -0.089005530531 -4246.24078041602 0.000187967526 -4246.24141967554 -0.000639259521 -4246.24148486478 -0.000065189246 -4246.24149527119 -0.000010406407 -4246.24149689590 -0.000001624708 -4246.24149703182 -0.000000135927 -4246.24149705835 -0.000000026529 -4246.24149706038 -0.000000002027 -4246.24149706124 -0.000000000865 -4246.24149706129 -0.000000000043 -4246.24149706138 -0.000000000095 -4246.24149706144 -0.000000000061 -4246.24149706 14 4.236691094835e+03 -1.658296256385e+04 4.842955768323e+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. 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0.24848 0.25031 0.25405 0.25509 0.25525 0.25743 0.26006 0.26115 0.26347 0.26582 0.26649 0.26968 0.27379 0.27419 0.27696 0.27848 0.28521 0.28616 0.28737 0.28986 0.29282 0.29491 0.29655 0.29735 0.30157 0.30371 0.30586 0.31353 0.31470 0.31658 0.31945 0.32192 0.32449 0.32593 0.33141 0.33272 0.33539 0.33795 0.34164 0.34197 0.34736 0.34937 0.35057 0.35597 0.35983 0.36545 0.36733 0.36877 0.37251 0.37527 0.37825 0.38028 0.38299 0.38899 0.39272 0.39389 0.39686 0.40193 0.40497 0.40621 0.41194 0.41316 0.41530 0.41896 0.42083 0.42513 0.42893 0.43249 0.43425 0.43524 0.43754 0.44027 0.44693 0.44798 0.44936 0.45520 0.45970 0.46301 0.46747 0.46807 0.47378 0.47609 0.47754 0.48094 0.48326 0.48581 0.49084 0.49210 0.49631 0.49979 0.50244 0.50383 0.50817 0.50960 0.51630 0.51950 0.52041 0.52479 0.52781 0.53023 0.53391 0.53538 0.54098 0.54264 0.54531 0.54917 0.55157 0.55585 0.56136 0.56437 0.56575 0.56778 0.57163 0.57506 0.57546 0.58119 0.58152 0.58936 0.59259 0.59459 0.59759 0.59994 0.60302 0.60773 0.60868 0.61108 0.61853 0.62046 0.62575 0.62900 0.63025 0.63336 0.63703 0.64052 0.64454 0.65087 0.65192 0.65356 0.65552 0.65938 0.66026 0.66211 0.66561 0.66722 0.67152 0.67519 0.67913 0.68087 0.68407 0.68718 0.69176 0.69488 0.69705 0.70152 0.70523 0.71075 0.71330 0.71596 0.71915 0.72138 0.72796 0.73072 0.73580 0.73877 0.74193 0.74365 0.74724 0.74945 0.75776 0.76192 0.76355 0.76724 0.76931 0.77055 0.77889 0.78241 0.78423 0.78852 0.79344 0.79498 0.80154 0.80324 0.80845 0.81049 0.81468 0.82028 0.82373 0.82945 0.83386 0.83491 0.83679 0.84455 0.84560 0.84808 0.85221 0.85681 0.85723 0.86590 0.86744 0.87370 0.87450 0.88532 0.88829 0.89109 0.89288 0.89727 0.90152 0.90729 0.91396 0.91807 0.92569 0.92701 0.92946 0.93415 0.93762 0.94463 0.94916 0.95323 0.96416 0.96638 0.97130 0.97748 0.98222 0.98408 0.99441 0.99804 0.99899 1.01115 1.01182 1.01817 1.02331 1.02925 1.03140 1.03504 1.03905 1.04395 1.04922 1.05192 1.05600 1.06257 1.06362 1.06714 1.06774 1.07568 1.07866 1.08299 1.08748 1.08757 1.09043 1.09259 1.09619 1.10091 1.10960 1.11297 1.11675 1.11764 1.12109 1.12785 1.13292 1.13482 1.13837 1.14000 1.14261 1.14834 1.15232 1.15683 1.15950 1.16482 1.16890 1.17407 1.17561 1.17889 1.18210 1.18498 1.19429 1.20102 1.20435 1.20482 1.21262 1.21594 1.22060 1.22170 1.22893 1.23141 1.23710 1.23964 1.24667 1.24762 1.25008 1.25435 1.25931 1.26229 1.26793 1.26975 1.27316 1.27417 1.27982 1.28898 1.29184 1.29824 1.30486 1.30803 1.31003 1.31695 1.31873 1.32461 1.32913 1.33219 1.33474 1.34064 1.34548 1.34608 1.35150 1.35314 1.35717 1.36238 1.36349 1.36803 1.36874 1.37264 1.38256 1.38536 1.39019 1.39251 1.39820 1.40417 1.40485 1.40673 1.41568 1.42119 1.42417 1.42631 1.43172 1.43753 1.44037 1.44304 1.45142 1.45724 1.46089 1.46988 1.47350 1.48040 1.48265 1.48527 1.49022 1.49070 1.49852 1.49997 1.50571 1.51545 1.51971 1.52191 1.52228 1.52603 1.53417 1.53562 1.54904 1.54957 1.55776 1.56504 1.57206 1.57339 1.57714 1.57888 1.58445 1.58871 1.60022 1.60554 1.60862 1.60993 1.61823 1.62413 1.62789 1.63791 1.64515 1.65039 1.65606 1.66133 1.66333 1.67263 1.68126 1.68578 1.68669 1.69162 1.69844 1.70959 1.71253 1.71781 1.71831 1.74496 1.74784 1.75140 1.75566 1.75892 1.77170 1.77743 1.78249 1.79126 1.80319 1.80949 1.81359 1.81857 1.82614 1.83456 1.83774 1.84452 1.84695 1.85853 1.86181 1.87528 1.88422 1.88932 1.89347 1.90453 1.91006 1.92007 1.92745 1.93501 1.94184 1.94760 1.95482 1.95871 1.96601 1.97465 1.98705 1.99600 1.99652 2.00766 2.01045 2.01620 2.02475 2.03266 2.03880 2.04655 2.05040 2.05323 2.06374 2.06777 2.07170 2.07919 2.08489 2.09564 2.09828 2.10085 2.11273 2.11510 2.11852 2.12271 2.13285 2.13668 2.15201 2.15526 2.16170 2.16762 2.17232 2.17809 2.18251 2.19170 2.19695 2.20599 2.21635 2.22652 2.23465 2.24120 2.24682 2.24913 2.26195 2.29181 2.29376 2.29839 2.30364 2.32308 2.32698 2.33082 2.33314 2.34907 2.35514 2.37268 2.37708 2.38252 2.38780 2.39748 2.40302 2.40942 2.42294 2.43428 2.43640 2.44273 2.44600 2.45098 2.46277 2.46808 2.49138 2.49928 2.50616 2.52028 2.52415 2.53028 2.53568 2.55701 2.56613 2.57861 2.58017 2.59449 2.60152 2.61241 2.61761 2.62057 2.63574 2.64591 2.65761 2.66954 2.67758 2.68185 2.68873 2.69134 2.70456 2.71042 2.72639 2.73091 2.74416 2.75370 2.76148 2.76534 2.77409 2.77544 2.77903 2.78996 2.79668 2.80027 2.80604 2.81379 2.82011 2.82319 2.82672 2.83916 2.84284 2.84846 2.85527 2.86082 2.86804 2.87054 2.88164 2.88697 2.89214 2.89927 2.90166 2.90379 2.90882 2.91797 2.92197 2.92488 2.93300 2.94442 2.94773 2.95953 2.96207 2.96556 2.97570 2.97941 2.98072 2.98970 2.99040 2.99490 3.00085 3.00998 3.01407 3.02051 3.02707 3.03158 3.03707 3.04302 3.05317 3.05585 3.07958 3.08157 3.08863 3.09149 3.09707 3.10194 3.10709 3.12134 3.13649 3.14026 3.14525 3.15636 3.16373 3.16756 3.18191 3.18973 3.19547 3.20235 3.20583 3.20915 3.21443 3.21867 3.22693 3.22912 3.23540 3.24171 3.25350 3.25603 3.26565 3.27285 3.27895 3.28061 3.28672 3.29332 3.29850 3.30444 3.30957 3.31395 3.32541 3.32657 3.33124 3.33714 3.34072 3.35129 3.35513 3.36274 3.37163 3.37514 3.38329 3.38468 3.39464 3.40086 3.40890 3.41702 3.42380 3.43196 3.43416 3.44865 3.45078 3.45427 3.46684 3.46962 3.48273 3.48783 3.49597 3.50661 3.51075 3.51644 3.52040 3.52566 3.53340 3.55420 3.55874 3.56556 3.57286 3.57926 3.58650 3.59659 3.60804 3.60921 3.61274 3.61580 3.62046 3.63415 3.63986 3.65320 3.65725 3.66110 3.66343 3.67294 3.67543 3.68522 3.69026 3.69751 3.70759 3.71699 3.73456 3.74157 3.75249 3.76044 3.76678 3.77595 3.77714 3.78819 3.79991 3.81043 3.82118 3.83245 3.84098 3.84594 3.85008 3.85635 3.87271 3.88764 3.89139 3.90420 3.91131 3.91901 3.92121 3.92452 3.93456 3.94418 3.96274 3.97673 3.98950 4.00299 4.01526 4.03119 4.04052 4.05292 4.05881 4.07246 4.07405 4.08674 4.10225 4.10777 4.11898 4.12097 4.12946 4.13677 4.14245 4.14890 4.15167 4.16434 4.17629 4.19007 4.19452 4.20980 4.21286 4.21889 4.22909 4.23931 4.24417 4.24553 4.25111 4.26324 4.27307 4.27393 4.27676 4.28404 4.28917 4.29639 4.30309 4.31463 4.31920 4.31931 4.33218 4.34203 4.34673 4.35399 4.35789 4.36396 4.37206 4.37886 4.38585 4.38902 4.39087 4.40249 4.40815 4.42100 4.43237 4.43818 4.44958 4.45189 4.45628 4.46268 4.46375 4.46735 4.48569 4.49089 4.49697 4.49740 4.50346 4.51360 4.52633 4.52936 4.53887 4.55951 4.56363 4.57775 4.60232 4.61000 4.62215 4.62686 4.64136 4.64703 4.65072 4.66396 4.67745 4.69185 4.70763 4.71086 4.73083 4.73806 4.75716 4.76915 4.77337 4.79620 4.80988 4.82032 4.83727 4.85335 4.86173 4.87192 4.90755 4.91981 4.93137 4.95007 4.96660 4.97813 5.00855 5.01951 5.04163 5.06445 5.08942 5.09724 5.12905 5.13067 5.14489 5.16311 5.19450 5.20179 5.21384 5.22281 5.23489 5.24041 5.24864 5.27932 5.28727 5.31699 5.32946 5.34249 5.37651 5.38348 5.39842 5.42028 5.45567 5.48021 5.48401 5.49783 5.52292 5.58869 5.60567 5.62467 5.63387 5.64454 5.67015 5.69438 5.70782 5.72994 5.75841 5.77786 5.78514 5.79207 5.80172 5.81466 5.83392 5.85470 5.87707 5.90152 5.91260 5.93030 5.94904 5.99011 6.02485 6.03192 6.05971 6.10400 6.11909 6.13350 6.26803 6.28014 6.29570 6.33295 6.36900 6.39711 6.43624 6.51247 6.53075 6.64803 6.78271 6.88394 6.89496 6.91179 6.97330 7.00113 7.01507 7.07053 7.08429 7.09438 7.12297 7.12559 7.13460 7.15306 7.16367 7.17901 7.19510 7.20256 7.21549 7.23316 7.24198 7.26395 7.27435 7.27649 7.29853 7.30982 7.32177 7.33640 7.34745 7.35888 7.36302 7.36725 7.36955 7.39038 7.39981 7.40831 7.41335 7.42461 7.43876 7.45184 7.46515 7.47421 7.48434 7.50191 7.50941 7.53775 7.54992 7.56878 7.57264 7.58574 7.60264 7.61452 7.62151 7.62370 7.65222 7.66443 7.67740 7.68979 7.69949 7.73013 7.73132 7.74499 7.76106 7.77925 7.78941 7.83344 7.84282 7.85118 7.86988 7.93056 7.94294 7.94490 7.95201 7.98020 7.99775 8.01091 8.03033 8.04032 8.05761 8.06618 8.09132 8.09465 8.11863 8.13341 8.17254 8.17858 8.20979 8.22120 8.27205 8.29832 8.31992 8.35123 8.36375 8.39900 8.40269 8.44702 8.47857 8.56442 8.61653 8.64034 8.69984 8.71589 8.75035 8.75379 8.78047 8.81708 8.90872 9.03557 9.35474 10.12674 10.19923 10.20092 10.21273 10.36457 10.39631 10.44738 10.50074 10.51252 10.51758 10.57406 10.65181 10.68860 10.71413 10.77373 10.77734 10.80621 10.82160 10.87682 10.93115 10.93917 11.05302 11.16570 11.17518 11.17927 11.23612 11.28695 11.38381 11.45317 11.55398 12.20601 14.45122 14.48147 14.50414 14.53723 14.67240 14.70422 14.83744 14.89014 15.09041 15.11578 24.23831 24.24436 24.34024 24.45452 24.58739 24.89947 24.90823 25.04619 25.13863 25.15357 25.19257 25.24307 25.26677 25.34666 25.37872 25.38454 25.47926 25.65770 25.73277 26.22528 27.14251 28.48110 36.10167 36.15105 36.20497 36.23215 36.36708 37.03816 48.26689 50.43512 50.48321 216.14419 289.80077 289.93908 290.417291021 .13757 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 -0.052916 -0.602882 -0.627329 -0.790517 -0.851707 0.051642 -0.796784 -0.710690 -1.044091 -1.059100 0.251109 0.348010 0.226037 0.668039 -0.322424 0.526270 -0.399085 0.780111 -0.500646 0.809174 -0.485611 0.316463 0.182564 1.323373 -0.246562 0.579410 0.054667 -0.071508 -0.049525 0.343079 0.145633 0.166259 0.214709 0.189588 0.138778 0.175677 0.232377 0.153101 0.143912 0.140325 0.152974 0.157649 0.140448 -0.00000 -0.0713 1.2764 2.8896 3.1598 -232.5318 -173.1636 -167.9416 24.4674 -13.3770 0.7960 -41.3195 18.0488 23.2707 24.4674 -13.3770 0.7960 531.7296 -17.6245 23.7698 97.4612 -121.3860 97.1739 7.4845 -21.7771 40.8131 54.1735 -18117.9587 -4650.2498 -2240.0479 638.4200 -925.6551 -69.4572 148.5639 -260.2230 16.7531 -3016.5760 -2527.5767 -1055.0922 -24.8316 -33.6544 16.7875 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ13 ALCAMI 2024-08-23T00:00:00.000 0 Single Point Cyantraniliprole CONF34 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4246.2414971 RMSD=1.583e-09 Dipole=-0.1380219,-1.1619278,0.4199185 Quadrupole=-26.5667092,18.6230321,7.9436771,-4.1110904,-23.7910453,0.9809895 PG=C01 [X(C19H14Br1Cl1N6O2)] 0 4.558264571 1.8258696469 0.8107702528 0 -0.1579322714 1.604218692 3.940129358 0 -1.495301885 -0.202229737 0.7589542723 0 0.4489212884 -0.9082255758 -3.4696962292 0 -0.7464197409 0.3083529951 -1.3538049287 0 1.1867939044 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-4.4325340911 0 0.084870327 0.1919958402 -1.9307036782 0 -5.216116609 0.9463191123 -2.1737565713 0 -3.0677671204 -1.7302689301 -4.7322440491 0 -3.2776104738 1.2910265036 0.3727362276 0 -2.2729180036 2.3563519147 -0.5962130887 0 -4.0354739192 2.4325191034 -0.7598675703 0 1.8843624024 1.5683115094 -1.0423100438 0 -1.5838217589 -3.2667518537 -3.9031827863 0 -1.3266045847 -0.4676169751 5.5450758229 0 -0.1524321243 -3.8960516629 3.2175628775 0 -1.3365200162 -2.9559084407 5.2091439923 0 1.0779283338 -3.7853983167 -3.56913005 0 1.0800970538 -2.8716275458 -5.0835650731 0 0.1638072035 -4.3926868371 -4.9743784379