Gaussian 16 GINC-BELVIS25 APULGAR Optimization bromacil CONF5 water EM64L-G16RevC.01 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 66 66 412 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C9H13BrN2O2)] C1[X(C9H13BrN2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 248.01249999999987 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7753,.538,.143;.0434,1.8323,.2054;-2.552,-1.9165,-.0701;-1.305,-.0043,.0652;-.3155,-2.1035,-.0534;-2.5128,.8558,.1015;-3.3233,.7653,-1.1927;-3.3268,.6349,1.3681;-.0545,.6221,.1215;-1.4687,-1.365,-.0225;-4.286,1.9355,-1.3408;.9455,-1.6026,-.0089;1.0883,-.2614,.0775;2.0603,-2.5854,-.059;-2.1148,1.8663,.1515;-3.8804,-.1696,-1.239;-2.6332,.7685,-2.04;-2.697,.7109,2.2546;-4.0847,1.4134,1.4509;-3.8352,-.3261,1.384;-5.0474,1.9447,-.5604;-3.7622,2.8924,-1.3067;-4.8065,1.8793,-2.2967;-.4412,-3.1048,-.1176;2.699,-2.4002,-.922;1.689,-3.6056,-.1259;2.6811,-2.5091,.8329; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4138088/Gau-23301.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4138088/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/broma #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bromacil CONF5 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 14 14 14 13 9 10 6 9 10 10 12 24 7 8 15 11 16 17 18 19 20 13 21 22 23 13 14 25 26 27 1.868 1.217 1.2165 1.4832 1.3997 1.3734 1.3698 1.3575 1.0113 1.5297 1.5218 1.0872 1.5225 1.0893 1.0928 1.0901 1.0896 1.0872 1.4452 1.0904 1.0914 1.0899 1.3515 1.487 1.0894 1.0878 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 10 10 12 4 4 4 7 7 8 6 6 6 11 11 16 6 6 6 18 18 19 2 2 4 3 3 4 7 7 7 21 21 22 5 5 13 1 1 9 12 12 12 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 10 10 12 24 24 7 8 15 8 15 15 11 16 17 16 17 17 18 19 20 19 20 20 4 13 13 4 5 5 21 22 23 22 23 23 13 14 14 9 12 12 25 26 27 26 27 27 117.8395 118.6218 123.5387 125.6168 115.5032 118.8797 112.1164 111.8228 104.0026 114.342 106.7324 107.0052 111.8309 110.9576 108.7359 109.4005 108.7616 107.009 110.9559 109.3625 112.9905 106.8717 108.6578 107.7717 121.3089 123.1196 115.5712 123.9057 120.2951 115.7992 112.2367 111.5532 110.3445 107.7806 107.1348 107.5694 117.8012 116.8327 125.3661 116.8386 121.489 121.6723 110.7211 111.4713 110.6942 108.1142 107.6107 108.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 10 10 10 6 6 10 10 6 6 9 9 12 12 24 24 10 10 24 24 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 6 6 6 16 16 16 17 17 17 2 2 4 4 5 5 14 14 5 5 5 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 8 15 7 8 15 2 13 2 13 3 5 3 5 3 4 3 4 13 14 13 14 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 1 9 1 9 25 26 27 25 26 27 115.9173 -114.1419 0.9797 -64.0267 65.9142 -178.9642 0.4193 -179.7599 -179.6397 0.181 -0.156 179.9319 179.9035 -0.0086 179.8779 -0.2066 0.0607 179.9762 0.2195 -179.821 -179.9689 -0.0094 -162.07 75.4765 -41.9547 69.3017 -53.1518 -170.583 -48.81 -171.2635 71.3053 51.2054 168.8512 -71.1131 179.9815 -62.3726 57.6631 -62.0621 55.5837 175.6194 -63.9955 57.0819 176.5939 59.3427 -179.5798 -60.0678 175.9042 -63.0183 56.4937 -0.4398 179.6495 179.7431 -0.1676 -179.9241 -0.0175 0.1203 -179.9731 120.3446 -0.053 -120.4015 -59.6994 179.903 59.5546 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 428 A 412 A 666 428 1275.7027558118 27 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= 412 RedAO= T EigKep= 2.53D-06 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 Berny optimization. local minimum Step number 14 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00222 0.00441 0.00679 0.00927 0.01371 0.01643 0.01747 0.01840 0.02103 0.02125 0.02363 0.03163 0.03581 0.03843 0.04768 0.04792 0.05150 0.05486 0.05526 0.05667 0.05882 0.06394 0.07342 0.07507 0.08209 0.12111 0.14889 0.15694 0.15912 0.15996 0.16002 0.16003 0.16010 0.16012 0.16041 0.16196 0.17076 0.20285 0.21532 0.22729 0.23312 0.23593 0.24787 0.24944 0.25087 0.25229 0.27140 0.29031 0.30295 0.31198 0.31292 0.33804 0.34510 0.34652 0.34721 0.34819 0.34829 0.34870 0.34877 0.34895 0.35019 0.35102 0.35245 0.35527 0.37459 0.38929 0.44456 0.45789 0.49281 0.50897 0.52855 0.54923 0.94095 0.96635 -1.27682207e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 3.59980 2.32456 2.32235 2.83578 2.67521 2.61146 2.60579 2.58478 1.91605 2.90216 2.89155 2.05380 2.89225 2.06409 2.06888 2.06494 2.06325 2.05843 2.73858 2.06543 2.06898 2.06601 2.57144 2.82244 2.06430 2.05945 2.06466 2.05207 2.07571 2.15414 2.19382 2.00872 2.08015 1.92819 1.95630 1.80563 2.00772 1.87678 1.87523 1.96136 1.91635 1.88259 1.92003 1.90892 1.87208 1.92946 1.89818 1.96333 1.87856 1.89920 1.89288 2.10428 2.16371 2.01519 2.16397 2.09936 2.01986 1.95070 1.93972 1.92605 1.88402 1.87857 1.88218 2.05342 2.04042 2.18934 2.04906 2.10597 2.12813 1.92258 1.93994 1.92168 1.90044 1.87791 1.90000 1.86284 -2.15634 -0.14137 -1.22665 1.03736 3.05233 -0.00460 3.13266 3.08235 -0.06358 0.00814 -3.13103 -3.07811 0.06590 3.10788 -0.03603 0.00029 3.13957 0.00612 -3.13340 3.11243 -0.02709 -2.96683 1.17333 -0.86131 1.08012 -1.06291 -3.09755 -1.00792 3.13224 1.09760 0.78595 2.84487 -1.34112 3.00803 -1.21623 0.88097 -1.18626 0.87267 2.96986 -1.14445 0.96165 3.04889 0.99651 3.10260 -1.09334 3.04847 -1.12863 0.95862 0.01850 -3.11572 -3.11859 0.03037 -3.13739 -0.00340 0.00194 3.13592 2.11750 0.00950 -2.09734 -1.02184 -3.12983 1.04651 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00004 -0.00003 0.00000 0.00002 -0.00006 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00031 -0.00028 -0.00004 0.00007 -0.00020 0.00012 -0.00006 0.00020 -0.00001 -0.00001 -0.00014 0.00002 -0.00004 0.00009 -0.00005 -0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00003 -0.00004 0.00000 0.00005 -0.00000 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00005 -0.00004 -0.00000 0.00001 0.00004 0.00001 -0.00003 -0.00002 -0.00002 -0.00027 -0.00013 -0.00015 -0.00101 -0.00088 -0.00089 0.00076 -0.00054 0.00154 0.00024 -0.00008 0.00019 -0.00088 -0.00061 0.00079 0.00053 0.00030 0.00004 -0.00007 -0.00028 0.00045 0.00023 0.00092 0.00083 0.00070 0.00096 0.00087 0.00075 0.00092 0.00082 0.00070 0.00095 0.00096 0.00100 0.00121 0.00121 0.00125 0.00108 0.00109 0.00112 -0.00010 -0.00005 -0.00008 0.00012 0.00016 0.00013 0.00005 0.00009 0.00006 -0.00105 -0.00109 0.00030 0.00026 -0.00039 -0.00035 -0.00015 -0.00011 0.00008 0.00008 0.00007 -0.00015 -0.00015 -0.00017 -0.00002 -0.00000 0.00002 0.00009 0.00004 -0.00001 0.00006 -0.00001 0.00001 -0.00009 -0.00001 0.00001 -0.00003 0.00002 0.00001 0.00002 0.00004 -0.00001 0.00004 0.00002 0.00000 0.00002 0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00001 0.00002 -0.00005 -0.00001 -0.00002 -0.00000 -0.00015 0.00021 0.00003 -0.00003 0.00009 -0.00015 0.00007 -0.00016 0.00003 -0.00005 0.00013 -0.00001 0.00006 -0.00005 0.00005 -0.00003 -0.00001 -0.00003 0.00000 -0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00004 0.00006 -0.00002 0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00001 -0.00001 0.00004 -0.00003 0.00001 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00033 -0.00032 -0.00039 0.00039 0.00040 0.00033 -0.00047 0.00031 -0.00123 -0.00044 0.00041 0.00003 0.00118 0.00080 -0.00110 -0.00073 -0.00007 0.00030 0.00029 0.00041 -0.00078 -0.00066 -0.00103 -0.00090 -0.00081 -0.00116 -0.00103 -0.00094 -0.00102 -0.00088 -0.00080 -0.00062 -0.00065 -0.00069 -0.00067 -0.00070 -0.00074 -0.00068 -0.00071 -0.00075 0.00025 0.00028 0.00033 0.00006 0.00008 0.00014 0.00009 0.00011 0.00017 0.00065 0.00078 -0.00017 -0.00004 0.00025 0.00011 0.00011 -0.00002 -0.00041 -0.00039 -0.00039 -0.00028 -0.00026 -0.00025 -0.00000 -0.00001 0.00001 0.00007 -0.00001 -0.00003 0.00003 -0.00001 0.00000 -0.00005 -0.00004 0.00001 -0.00001 -0.00004 0.00001 0.00001 0.00002 0.00001 0.00004 0.00001 -0.00000 0.00001 0.00003 -0.00003 0.00001 0.00001 -0.00000 -0.00002 0.00004 -0.00002 -0.00000 -0.00001 0.00000 0.00016 -0.00007 -0.00001 0.00005 -0.00011 -0.00004 0.00001 0.00005 0.00002 -0.00007 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 -0.00002 0.00003 0.00005 -0.00006 0.00001 0.00001 0.00005 -0.00003 0.00002 -0.00006 0.00001 0.00001 0.00001 -0.00002 0.00003 -0.00000 -0.00003 0.00002 0.00003 0.00005 -0.00004 -0.00003 -0.00003 -0.00060 -0.00046 -0.00054 -0.00063 -0.00048 -0.00056 0.00028 -0.00023 0.00031 -0.00020 0.00033 0.00022 0.00030 0.00019 -0.00031 -0.00020 0.00023 0.00034 0.00023 0.00013 -0.00033 -0.00042 -0.00011 -0.00007 -0.00011 -0.00020 -0.00016 -0.00020 -0.00010 -0.00006 -0.00010 0.00033 0.00031 0.00030 0.00054 0.00052 0.00051 0.00040 0.00038 0.00037 0.00016 0.00022 0.00025 0.00018 0.00024 0.00027 0.00014 0.00020 0.00023 -0.00040 -0.00031 0.00014 0.00023 -0.00014 -0.00023 -0.00004 -0.00013 -0.00033 -0.00031 -0.00032 -0.00043 -0.00041 -0.00042 3.59979 2.32455 2.32236 2.83584 2.67520 2.61143 2.60582 2.58478 1.91605 2.90211 2.89151 2.05381 2.89224 2.06406 2.06889 2.06495 2.06327 2.05845 2.73862 2.06544 2.06898 2.06602 2.57146 2.82242 2.06431 2.05946 2.06466 2.05205 2.07575 2.15412 2.19382 2.00871 2.08015 1.92835 1.95623 1.80562 2.00776 1.87667 1.87519 1.96137 1.91640 1.88261 1.91996 1.90890 1.87208 1.92949 1.89823 1.96333 1.87851 1.89922 1.89285 2.10427 2.16370 2.01521 2.16401 2.09930 2.01987 1.95070 1.93977 1.92602 1.88404 1.87851 1.88220 2.05343 2.04043 2.18933 2.04909 2.10597 2.12810 1.92260 1.93997 1.92173 1.90039 1.87789 1.89997 1.86224 -2.15679 -0.14190 -1.22727 1.03688 3.05177 -0.00432 3.13242 3.08266 -0.06378 0.00847 -3.13082 -3.07781 0.06609 3.10757 -0.03624 0.00052 3.13990 0.00635 -3.13327 3.11210 -0.02751 -2.96694 1.17327 -0.86142 1.07992 -1.06306 -3.09775 -1.00802 3.13219 1.09750 0.78628 2.84518 -1.34081 3.00857 -1.21571 0.88148 -1.18586 0.87305 2.97023 -1.14429 0.96187 3.04914 0.99668 3.10284 -1.09307 3.04860 -1.12843 0.95884 0.01810 -3.11603 -3.11846 0.03060 -3.13753 -0.00364 0.00190 3.13579 2.11717 0.00920 -2.09766 -1.02227 -3.13024 1.04609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.001796 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.151412e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 14 14 14 13 9 10 6 9 10 10 12 24 7 8 15 11 16 17 18 19 20 13 21 22 23 13 14 25 26 27 1.9049 1.2301 1.2289 1.5006 1.4157 1.3819 1.3789 1.3678 1.0139 1.5358 1.5301 1.0868 1.5305 1.0923 1.0948 1.0927 1.0918 1.0893 1.4492 1.093 1.0949 1.0933 1.3607 1.4936 1.0924 1.0898 1.0926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 9 10 10 12 4 4 4 7 7 8 6 6 6 11 11 16 6 6 6 18 18 19 2 2 4 3 3 4 7 7 7 21 21 22 5 5 13 1 1 9 12 12 12 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 10 10 12 24 24 7 8 15 8 15 15 11 16 17 16 17 17 18 19 20 19 20 20 4 13 13 4 5 5 21 22 23 22 23 23 13 14 14 9 12 12 25 26 27 26 27 27 117.5749 118.9294 123.4233 125.6968 115.0914 119.1839 110.4773 112.0877 103.4548 115.0338 107.5317 107.4428 112.3778 109.7987 107.8644 110.0095 109.3728 107.2623 110.5501 108.758 112.4907 107.6336 108.8164 108.4538 120.5663 123.9716 115.4617 123.9861 120.2844 115.7293 111.7667 111.1377 110.3547 107.9465 107.6342 107.8412 117.6524 116.9073 125.4402 117.4024 120.6633 121.933 110.1559 111.1502 110.1041 108.887 107.5964 108.862 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 9 9 9 10 10 10 6 6 10 10 6 6 9 9 12 12 24 24 10 10 24 24 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 6 6 6 16 16 16 17 17 17 2 2 4 4 5 5 14 14 5 5 5 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 7 8 15 7 8 15 2 13 2 13 3 5 3 5 3 4 3 4 13 14 13 14 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 1 9 1 9 25 26 27 25 26 106.7328 -123.549 -8.0997 -70.2817 59.4365 174.8858 -0.2637 179.488 176.6055 -3.6429 0.4666 -179.3951 -176.3625 3.7758 178.0682 -2.0646 0.0168 179.884 0.3506 -179.5306 178.3293 -1.5519 -169.9866 67.2271 -49.3496 61.8863 -60.9 -177.4767 -57.7494 179.4643 62.8876 45.0315 162.9993 -76.8403 172.3476 -69.6846 50.4757 -67.9676 50.0003 170.1606 -65.5719 55.0982 174.6885 57.0956 177.7658 -62.644 174.6642 -64.6656 54.9246 1.0599 -178.5176 -178.6822 1.7402 -179.759 -0.195 0.111 179.675 121.3237 0.5446 -120.1685 -58.5471 -179.3262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0283754407 PCM SMD-Coulomb. 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7.67600 7.79155 23.63876 23.84349 23.89364 23.91297 23.92907 23.96978 23.99987 24.00953 24.13312 35.57371 35.65165 48.03274 50.02255 50.06592 289.76094 289.87306 290.01227 1020.84818 1-A. -2.6612 5.4262 -0.7602 6.0913 -93.9503 -98.4768 -95.6053 -18.9528 1.2112 -0.5792 2.0605 -2.4660 0.4055 -18.9528 1.2112 -0.5792 -98.3398 21.3546 -0.9933 -69.7415 -20.4260 -0.7598 -24.9102 -6.8716 -6.7741 0.5525 -3562.9857 -1111.0193 -352.9220 13.2478 16.7451 -11.9900 -11.0501 0.9887 -2.3185 -815.9269 -656.5438 -259.0008 -9.8580 7.8895 23.9993 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8419,.5159,-.0408;.061,1.8559,.0033;-2.5724,-1.9187,.0369;-1.2992,.0036,.0881;-.3182,-2.1177,.0272;-2.5097,.8894,.128;-3.2451,.8553,-1.2198;-3.3862,.6113,1.351;-.0308,.6294,.0272;-1.4745,-1.3667,.0493;-4.3391,1.9215,-1.3138;.9558,-1.6208,.0003;1.1064,-.2684,.0022;2.069,-2.6161,-.0314;-2.0907,1.8851,.2472;-3.6743,-.1359,-1.3821;-2.506,1.0227,-2.0099;-2.7721,.5193,2.2501;-4.0628,1.4556,1.4975;-3.9828,-.2932,1.2391;-5.1474,1.7367,-.6017;-3.9358,2.9197,-1.1148;-4.7762,1.9305,-2.3159;-.4581,-3.1216,.0006;2.6843,-2.4644,-.9211;1.6846,-3.6359,-.038;2.7131,-2.4871,.8416; 0.000000 3.087186 0.000000 5.936944 4.602512 0.000000 4.174599 2.299647 2.306222 0.000000 4.114215 3.991713 2.262934 2.337872 0.000000 5.367300 2.749256 2.810267 1.500629 3.722323 0.000000 6.209399 3.664368 3.118781 2.494575 4.354347 1.535757 0.000000 6.382442 3.904986 2.964755 2.513974 4.314198 1.530143 2.586241 0.000000 2.875761 1.230105 3.598944 1.415658 2.762138 2.494545 3.455068 3.607155 0.000000 4.709880 3.569956 1.228934 1.381925 1.378925 2.483523 3.111752 3.043244 2.463530 0.000000 7.427192 4.593522 4.437641 3.858162 5.854995 2.547693 1.530513 3.118687 4.693513 4.569070 0.000000 2.850318 3.589998 3.540960 2.780515 1.367808 4.281104 5.026720 5.065563 2.457209 2.444054 6.504743 0.000000 1.904930 2.367608 4.032145 2.422441 2.334557 3.799106 4.657468 4.772540 1.449196 2.805247 6.015135 1.360746 0.000000 3.225984 4.902243 4.693975 4.268652 2.439405 5.768803 6.457770 6.487401 3.866056 3.758161 7.956041 1.493573 2.537586 0.000000 5.127169 2.165678 3.839908 2.047446 4.383194 1.086824 2.131974 2.125912 2.422409 3.315537 2.737464 4.651196 3.862544 6.135266 0.000000 6.684634 4.454110 2.531008 2.796839 4.144475 2.165173 1.092270 2.848034 3.980774 2.898788 2.163233 5.055118 4.978874 6.400087 3.040887 0.000000 5.721403 3.367065 3.584070 2.626236 4.335711 2.142126 1.094803 3.498601 3.229716 3.318695 2.157013 4.797285 4.331931 6.171421 2.451750 1.761068 0.000000 6.063423 3.855014 3.298820 2.666436 4.232837 2.170073 3.518124 1.092719 3.531037 3.175586 4.138069 4.851721 4.551564 6.202619 2.518205 3.799559 4.297978 0.000000 7.136075 4.404363 3.967401 3.425244 5.380688 2.146599 2.900452 1.091826 4.370454 4.094090 2.863035 6.073889 5.650557 7.517635 2.374189 3.313000 3.861740 1.763219 0.000000 6.990655 4.743244 2.465090 2.935100 4.269262 2.191583 2.812372 1.089277 4.235351 2.976504 3.398416 5.261871 5.237459 6.605629 3.051069 2.643974 3.803779 1.774366 1.769613 0.000000 8.101470 5.244805 4.516687 4.276544 6.210719 2.864907 2.185800 2.860347 5.272657 4.852352 1.092977 6.991795 6.595145 8.446833 3.175889 2.507174 3.077332 3.906050 2.379512 2.977479 0.000000 7.271062 4.284416 5.157028 4.111285 6.306033 2.774914 2.179385 3.422162 4.668822 5.077993 1.094855 6.766656 6.069241 8.238704 2.515919 3.078396 2.538524 4.294039 2.997293 3.983181 1.769393 0.000000 8.075427 5.364986 5.020828 4.645693 6.461551 3.491918 2.168358 4.137496 5.449896 5.231365 1.093284 7.129753 6.694362 8.529226 3.712642 2.521172 2.464041 5.182351 3.908520 4.267592 1.764612 1.768458 0.000000 4.911473 5.004468 2.432843 3.237539 1.013929 4.507098 5.007282 4.932738 3.775380 2.028615 6.497942 2.061906 3.253955 2.577298 5.271930 4.601133 5.041002 4.865330 6.015419 4.685877 6.779095 7.059451 7.038223 0.000000 3.111568 5.138202 5.371092 4.793486 3.167789 6.271142 6.802050 7.174531 4.224121 4.409357 8.289705 2.132706 2.857372 1.092380 6.563829 6.787220 6.347055 6.980834 8.169417 7.336985 8.893124 8.535322 8.770424 3.340077 0.000000 4.310046 5.726879 4.590890 4.707882 2.514050 6.172393 6.772693 6.758755 4.597816 3.890590 8.294416 2.143144 3.416965 1.089816 6.694421 6.540183 6.569026 6.508723 7.830268 6.702531 8.709703 8.701928 8.826978 2.203844 1.775310 0.000000 3.132623 5.157336 5.376553 4.782219 3.160532 6.260086 7.135957 6.860137 4.231504 4.406715 8.591633 2.132202 2.865083 1.092572 6.522744 7.160464 6.905781 6.411726 7.866888 7.057397 9.039476 8.790286 9.250712 3.341592 1.763129 1.775190 0.000000 C9H13BrN2O2 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 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8995,-1.0021,-.0042;.048,-1.8821,.2569;2.0732,2.2412,-.0265;1.1059,.1586,.1877;-.1824,2.085,-.1204;2.4341,-.5198,.3533;3.2141,-.504,-.9695;3.2036,.0099,1.5651;-.0487,-.66,.1561;1.0724,1.5289,.0121;4.4605,-1.3909,-.9217;-1.3638,1.3957,-.1315;-1.307,.0431,.0062;-2.6128,2.1977,-.2976;2.1664,-1.5521,.5631;3.4944,.5212,-1.2215;2.5444,-.861,-1.7586;2.5438,.0928,2.4322;3.9935,-.7004,1.8173;3.6602,.9808,1.3769;5.1993,-1.0137,-.21;4.2052,-2.4153,-.6318;4.9374,-1.43,-1.9047;-.1958,3.0909,-.2469;-3.1583,1.8655,-1.1838;-2.3879,3.2592,-.399;-3.2675,2.0562,.5656; 0.9417263 0.3018935 0.2459379 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= 427 427 427 427 427 MxSgAt= 27 MxSgA2= 27. 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= 412 RedAO= T EigKep= 2.66D-06 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 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= 427 427 427 427 427 MxSgAt= 27 MxSgA2= 27. 1 -1.04701011e+00 2.13482434e+00 -2.99097801e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 35 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.014463414 0.005086060 0.000557885 -0.000886608 0.021262287 0.001140045 -0.017960484 -0.008621751 -0.000723680 -0.003174103 0.000703887 -0.000143741 -0.000478756 -0.005928819 -0.000373176 -0.003901284 0.005824339 0.000522667 -0.000632227 -0.001194855 -0.003301035 -0.002635483 0.000289511 0.004498511 0.005373198 -0.011871726 -0.000306581 0.007999240 0.002132635 0.000400854 -0.002877172 0.002499978 -0.000865993 0.005908948 -0.003675723 -0.000178999 -0.006400729 0.000622466 -0.000227310 0.002302331 -0.004022223 -0.000143849 0.001130843 -0.000510752 -0.000276078 0.000230216 -0.001788750 0.000768121 0.001628212 -0.000385406 -0.000516938 0.002046708 -0.000384124 0.001148248 -0.000993886 0.001412089 -0.000526920 -0.000080368 -0.002332489 -0.000930924 -0.001056594 -0.000289311 0.001650945 0.001439866 0.001834693 0.000307413 -0.001080028 -0.000192074 -0.002331801 -0.001264664 -0.001932183 -0.000230284 0.001172615 0.001469768 -0.001495348 -0.001460060 -0.001252085 -0.000123138 0.001186854 0.001244559 0.001701105 0.021262287 0.004511050 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3185.14932065214 -3185.14933362492 -0.000012972783 -3185.14933364207 -0.000000017145 -3185.14933375626 -0.000000114196 -3185.14933376081 -0.000000004541 -3185.14933376209 -0.000000001282 -3185.14933376208 0.000000000012 -3185.14933376216 -0.000000000087 -3185.14933376 8 3.179447019545e+03 -1.010731119186e+04 2.477602657413e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774495631 LenY= 3774312006 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) PT39715.100S 2022-09-11T15:39:14.000 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H -0.082822 -0.385556 -0.439194 0.164613 -0.303964 -0.614282 0.118101 -0.493630 -0.278398 0.496330 -0.670062 0.229440 0.739930 -0.952080 0.195406 0.165856 0.159212 0.161028 0.163400 0.174801 0.145910 0.146969 0.154300 0.410165 0.206955 0.180378 0.207191 -0.00000 -482.83940 -62.49209 -56.31259 -56.30856 -56.30836 -19.11442 -19.11357 -14.38383 -14.38190 -10.33254 -10.30659 -10.26615 -10.23425 -10.21407 -10.18265 -10.16310 -10.15507 -10.15266 -8.70176 -6.53356 -6.52016 -6.51965 -2.64441 -2.64063 -2.64026 -2.62960 -2.62960 -1.09091 -1.06090 -0.99053 -0.94860 -0.84862 -0.80356 -0.77734 -0.73898 -0.71898 -0.67830 -0.65937 -0.63399 -0.59605 -0.57851 -0.54524 -0.49735 -0.48571 -0.47909 -0.46387 -0.45282 -0.44353 -0.43363 -0.42831 -0.41898 -0.41525 -0.40766 -0.39449 -0.38418 -0.36876 -0.36530 -0.35401 -0.33835 -0.33158 -0.32235 -0.30254 -0.30047 -0.28834 -0.28603 -0.24288 -0.05166 -0.02296 -0.01202 -0.00127 0.01524 0.02298 0.02787 0.03168 0.04209 0.04343 0.04463 0.05540 0.06123 0.06200 0.06665 0.06977 0.07548 0.08073 0.08683 0.08844 0.09393 0.09926 0.10231 0.10757 0.11171 0.11666 0.12271 0.12732 0.13208 0.13296 0.13880 0.14086 0.14789 0.15343 0.16316 0.17122 0.17642 0.17965 0.18069 0.18459 0.19084 0.19695 0.19887 0.20162 0.20610 0.21117 0.21362 0.21941 0.22211 0.22264 0.23365 0.23802 0.24029 0.24670 0.24970 0.25195 0.25527 0.25645 0.26288 0.26339 0.26901 0.27739 0.27928 0.28464 0.29207 0.29711 0.30117 0.30437 0.31550 0.31751 0.32765 0.33174 0.33739 0.34644 0.35857 0.36365 0.37543 0.38584 0.39529 0.41212 0.41695 0.41945 0.42746 0.42987 0.43609 0.44059 0.45032 0.45716 0.46200 0.47342 0.47636 0.48621 0.51564 0.52392 0.53728 0.54903 0.55490 0.56129 0.56234 0.57433 0.58054 0.58606 0.60042 0.60344 0.62197 0.62567 0.62977 0.64638 0.65322 0.65596 0.66314 0.67355 0.67847 0.68416 0.69064 0.69792 0.70189 0.72296 0.72688 0.73082 0.74049 0.74708 0.75759 0.76359 0.77247 0.77701 0.78197 0.78795 0.80313 0.82216 0.82780 0.85036 0.88002 0.88649 0.89465 0.90349 0.92247 0.94488 0.96414 0.97336 0.98693 0.99866 0.99930 1.01723 1.03076 1.03933 1.05159 1.08915 1.12360 1.12996 1.13542 1.16056 1.16585 1.19056 1.20209 1.20363 1.21600 1.21931 1.23524 1.24576 1.25627 1.26784 1.27431 1.29069 1.32050 1.32995 1.38827 1.39321 1.42559 1.45173 1.45818 1.46594 1.47533 1.50007 1.50752 1.53355 1.54072 1.55327 1.55941 1.56567 1.57184 1.57728 1.58867 1.59896 1.60799 1.61534 1.62503 1.63552 1.64152 1.65644 1.67497 1.68912 1.69243 1.70611 1.72162 1.73698 1.74650 1.75505 1.78284 1.80015 1.81014 1.82291 1.83871 1.85323 1.87468 1.87794 1.88932 1.90540 1.91025 1.94305 1.97049 1.99332 2.01403 2.01864 2.04460 2.08549 2.10472 2.11463 2.12514 2.14111 2.15221 2.16908 2.18072 2.20572 2.22721 2.22783 2.24700 2.26016 2.27188 2.31297 2.32210 2.34187 2.37332 2.38365 2.40132 2.41894 2.45495 2.47423 2.48054 2.48700 2.51537 2.52307 2.52873 2.53270 2.56364 2.57203 2.58225 2.58971 2.60465 2.61203 2.62474 2.63536 2.64544 2.67148 2.68037 2.69460 2.70772 2.73105 2.74958 2.76451 2.77573 2.81186 2.82299 2.83699 2.85605 2.87314 2.89041 2.89956 2.91612 2.92756 2.93432 2.94845 2.98729 2.99694 3.00739 3.02327 3.05449 3.08875 3.13394 3.18866 3.26255 3.27451 3.33219 3.34001 3.37161 3.39813 3.43898 3.47424 3.54377 3.59311 3.62791 3.66018 3.73527 3.78862 3.80146 3.80838 3.82324 3.84849 3.85479 3.88071 3.89233 3.91783 3.93277 4.01693 4.07527 4.11050 4.14175 4.21151 4.21369 4.22864 4.30440 4.35288 4.40997 4.59950 4.72286 4.86982 4.88852 5.06073 5.06631 5.19574 5.25769 5.36967 5.76575 5.82944 6.77194 7.56083 7.66903 7.77886 23.61855 23.82337 23.86480 23.88025 23.91025 23.95505 23.98688 23.99999 24.09237 35.55543 35.63255 48.02377 50.00912 50.04874 289.75780 289.86517 289.99867 1020.83723 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H -0.090935 -0.396528 -0.439456 0.156130 -0.297614 -0.592124 0.160196 -0.535914 -0.331214 0.480577 -0.672422 0.181751 0.810072 -0.930379 0.199712 0.164878 0.157354 0.164651 0.167244 0.177525 0.150314 0.149265 0.155435 0.411985 0.207599 0.182670 0.209229 -0.00000 -1.08792656e+00 2.16321512e+00 -2.58143858e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.7652 5.4983 -0.6561 6.1894 -93.9327 -98.6470 -95.7284 -19.3352 1.8249 -0.5893 2.1700 -2.5443 0.3743 -19.3352 1.8249 -0.5893 -101.4593 21.8269 -0.3677 -70.6502 -21.4930 0.2331 -25.2209 -6.9855 -6.7029 1.7394 -3632.2741 -1131.8111 -344.9588 12.3692 16.7436 -15.0213 -15.9783 -1.1960 -1.7830 -830.7628 -666.9946 -260.2203 -7.6705 9.3162 22.6544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -3185.1493338 8.082E-9 1.995E-5 -2.8192855,2.6393804,0.1799051,-14.2941096,0.1228453,-0.0110448 C01 [X(C9H13Br1N2O2)] 0.7448306 -2.3183917 0.0030965 -0.000007437 0.000005128 0.000009155 -0.000003682 -0.000012652 0.000042758 -0.000006283 -0.000020764 0.000001440 0.000012297 -0.000025242 0.000029306 0.000035142 -0.000018341 0.000033043 -0.000040021 -0.000015988 -0.000015704 -0.000004887 0.000010958 0.000016963 0.000031733 -0.000009083 -0.000027534 -0.000023635 0.000028212 -0.000088486 -0.000008638 0.000053246 -0.000002792 0.000018718 -0.000001964 0.000006065 -0.000018004 -0.000026390 -0.000017974 0.000045393 0.000014265 0.000036737 -0.000012235 0.000034565 0.000006876 -0.000002776 0.000001429 0.000000805 0.000001486 0.000015871 -0.000007299 0.000001711 0.000001867 -0.000004159 -0.000004126 -0.000000277 0.000008936 -0.000015700 -0.000004688 0.000003701 -0.000005589 -0.000017784 -0.000003957 -0.000009244 -0.000008683 -0.000002603 -0.000008829 0.000001715 0.000001142 -0.000007029 -0.000006961 -0.000005125 0.000003019 0.000000305 -0.000017022 0.000008501 0.000001680 -0.000004453 0.000011206 -0.000003215 0.000000253 0.000008909 0.000002791 -0.000000074 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8419,.5159,-.0408;.061,1.8559,.0033;-2.5724,-1.9187,.0369;-1.2992,.0036,.0881;-.3182,-2.1177,.0272;-2.5097,.8894,.128;-3.2451,.8553,-1.2198;-3.3862,.6113,1.351;-.0308,.6294,.0272;-1.4745,-1.3667,.0493;-4.3391,1.9215,-1.3138;.9558,-1.6208,.0003;1.1064,-.2684,.0022;2.069,-2.6161,-.0314;-2.0907,1.8851,.2472;-3.6743,-.1359,-1.3821;-2.506,1.0227,-2.0099;-2.7721,.5193,2.2501;-4.0628,1.4556,1.4975;-3.9828,-.2932,1.2391;-5.1474,1.7367,-.6017;-3.9358,2.9197,-1.1148;-4.7762,1.9305,-2.3159;-.4581,-3.1216,.0006;2.6843,-2.4644,-.9211;1.6846,-3.6359,-.038;2.7131,-2.4871,.8416; Gaussian 16 GINC-BELVIS25 APULGAR Optimization bromacil CONF5 water EM64L-G16RevC.01 75 C1[X(C9H13BrN2O2)] 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 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8419,.5159,-.0408;.061,1.8559,.0033;-2.5724,-1.9187,.0369;-1.2992,.0036,.0881;-.3182,-2.1177,.0272;-2.5097,.8894,.128;-3.2451,.8553,-1.2198;-3.3862,.6113,1.351;-.0308,.6294,.0272;-1.4745,-1.3667,.0493;-4.3391,1.9215,-1.3138;.9558,-1.6208,.0003;1.1064,-.2684,.0022;2.069,-2.6161,-.0314;-2.0907,1.8851,.2472;-3.6743,-.1359,-1.3821;-2.506,1.0227,-2.0099;-2.7721,.5193,2.2501;-4.0628,1.4556,1.4975;-3.9828,-.2932,1.2391;-5.1474,1.7367,-.6017;-3.9358,2.9197,-1.1148;-4.7762,1.9305,-2.3159;-.4581,-3.1216,.0006;2.6843,-2.4644,-.9211;1.6846,-3.6359,-.038;2.7131,-2.4871,.8416; Optimization bromacil CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/bromacil/water/CONF5/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 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 11 11 11 12 12 14 14 14 13 9 10 6 9 10 10 12 24 7 8 15 11 16 17 18 19 20 13 21 22 23 13 14 25 26 27 1.9049 1.2301 1.2289 1.5006 1.4157 1.3819 1.3789 1.3678 1.0139 1.5358 1.5301 1.0868 1.5305 1.0923 1.0948 1.0927 1.0918 1.0893 1.4492 1.093 1.0949 1.0933 1.3607 1.4936 1.0924 1.0898 1.0926 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 9 10 10 12 4 4 4 7 7 8 6 6 6 11 11 16 6 6 6 18 18 19 2 2 4 3 3 4 7 7 7 21 21 22 5 5 13 1 1 9 12 12 12 25 25 26 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 9 10 10 12 24 24 7 8 15 8 15 15 11 16 17 16 17 17 18 19 20 19 20 20 4 13 13 4 5 5 21 22 23 22 23 23 13 14 14 9 12 12 25 26 27 26 27 27 117.5749 118.9294 123.4233 125.6968 115.0914 119.1839 110.4773 112.0877 103.4548 115.0338 107.5317 107.4428 112.3778 109.7987 107.8644 110.0095 109.3728 107.2623 110.5501 108.758 112.4907 107.6336 108.8164 108.4538 120.5663 123.9716 115.4617 123.9861 120.2844 115.7293 111.7667 111.1377 110.3547 107.9465 107.6342 107.8412 117.6524 116.9073 125.4402 117.4024 120.6633 121.933 110.1559 111.1502 110.1041 108.887 107.5964 108.862 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 9 9 9 10 10 10 6 6 10 10 6 6 9 9 12 12 24 24 10 10 24 24 4 4 4 8 8 8 15 15 15 4 4 4 7 7 7 15 15 15 6 6 6 16 16 16 17 17 17 2 2 4 4 5 5 14 14 5 5 5 13 13 13 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 12 12 12 12 12 12 6 6 6 6 6 6 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 8 15 7 8 15 2 13 2 13 3 5 3 5 3 4 3 4 13 14 13 14 11 16 17 11 16 17 11 16 17 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 1 12 1 12 1 9 1 9 25 26 27 25 26 27 106.7328 -123.549 -8.0997 -70.2817 59.4365 174.8858 -0.2637 179.488 176.6055 -3.6429 0.4666 -179.3951 -176.3625 3.7758 178.0682 -2.0646 0.0168 179.884 0.3506 -179.5306 178.3293 -1.5519 -169.9866 67.2271 -49.3496 61.8863 -60.9 -177.4767 -57.7494 179.4643 62.8876 45.0315 162.9993 -76.8403 172.3476 -69.6846 50.4757 -67.9676 50.0003 170.1606 -65.5719 55.0982 174.6885 57.0956 177.7658 -62.644 174.6642 -64.6656 54.9246 1.0599 -178.5176 -178.6822 1.7402 -179.759 -0.195 0.111 179.675 121.3237 0.5446 -120.1685 -58.5471 -179.3262 59.9607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00082 0.00089 0.00219 0.00293 0.00327 0.00662 0.00850 0.00893 0.01333 0.01610 0.01780 0.02281 0.03636 0.03858 0.04061 0.04421 0.04511 0.04522 0.04661 0.04879 0.05229 0.05308 0.05371 0.05594 0.05641 0.07054 0.10640 0.12003 0.12165 0.12271 0.12710 0.13372 0.14404 0.14598 0.14686 0.15452 0.15844 0.16110 0.16498 0.17562 0.19460 0.19930 0.20731 0.21488 0.22435 0.22954 0.24616 0.26115 0.26889 0.27980 0.28091 0.30347 0.32034 0.32618 0.32775 0.32998 0.33305 0.33565 0.33623 0.33836 0.33947 0.34205 0.34354 0.34491 0.34689 0.34742 0.35185 0.39265 0.44086 0.44252 0.45751 0.52070 0.54102 0.73130 0.75440 Angle between quadratic step and forces= 77.58 degrees. 1 2 3 0.00129901 0.00000234 0.00000000 0.00000226 0.00000005 0.00000005 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 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 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 3.59980 2.32456 2.32235 2.83578 2.67521 2.61146 2.60579 2.58478 1.91605 2.90216 2.89155 2.05380 2.89225 2.06409 2.06888 2.06494 2.06325 2.05843 2.73858 2.06543 2.06898 2.06601 2.57144 2.82244 2.06430 2.05945 2.06466 2.05207 2.07571 2.15414 2.19382 2.00872 2.08015 1.92819 1.95630 1.80563 2.00772 1.87678 1.87523 1.96136 1.91635 1.88259 1.92003 1.90892 1.87208 1.92946 1.89818 1.96333 1.87856 1.89920 1.89288 2.10428 2.16371 2.01519 2.16397 2.09936 2.01986 1.95070 1.93972 1.92605 1.88402 1.87857 1.88218 2.05342 2.04042 2.18934 2.04906 2.10597 2.12813 1.92258 1.93994 1.92168 1.90044 1.87791 1.90000 1.86284 -2.15634 -0.14137 -1.22665 1.03736 3.05233 -0.00460 3.13266 3.08235 -0.06358 0.00814 -3.13103 -3.07811 0.06590 3.10788 -0.03603 0.00029 3.13957 0.00612 -3.13340 3.11243 -0.02709 -2.96683 1.17333 -0.86131 1.08012 -1.06291 -3.09755 -1.00792 3.13224 1.09760 0.78595 2.84487 -1.34112 3.00803 -1.21623 0.88097 -1.18626 0.87267 2.96986 -1.14445 0.96165 3.04889 0.99651 3.10260 -1.09334 3.04847 -1.12863 0.95862 0.01850 -3.11572 -3.11859 0.03037 -3.13739 -0.00340 0.00194 3.13592 2.11750 0.00950 -2.09734 -1.02184 -3.12983 1.04651 -0.00001 -0.00002 0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00003 0.00002 0.00010 0.00004 -0.00007 0.00010 -0.00005 0.00000 -0.00007 -0.00011 0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00007 0.00002 0.00000 0.00002 0.00005 -0.00005 0.00008 0.00002 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00002 0.00012 -0.00013 -0.00004 0.00015 -0.00008 -0.00004 0.00008 0.00007 -0.00001 -0.00009 -0.00001 -0.00004 0.00000 0.00004 0.00007 -0.00008 0.00002 -0.00006 -0.00002 0.00000 0.00001 0.00009 -0.00009 0.00000 0.00000 0.00011 -0.00006 0.00002 -0.00009 0.00002 0.00004 0.00004 -0.00008 0.00002 0.00004 -0.00006 -0.00011 0.00007 0.00021 -0.00013 -0.00005 0.00001 -0.00075 -0.00056 -0.00069 -0.00063 -0.00044 -0.00057 0.00022 -0.00038 0.00010 -0.00050 0.00056 0.00071 0.00068 0.00083 -0.00079 -0.00094 0.00072 0.00057 0.00067 0.00077 -0.00090 -0.00080 -0.00010 -0.00009 -0.00007 -0.00014 -0.00014 -0.00012 -0.00012 -0.00011 -0.00010 0.00111 0.00104 0.00104 0.00129 0.00121 0.00121 0.00125 0.00117 0.00117 -0.00009 0.00001 0.00006 -0.00001 0.00009 0.00015 -0.00011 -0.00002 0.00004 -0.00079 -0.00043 -0.00017 0.00019 0.00011 -0.00027 0.00000 -0.00037 -0.00385 -0.00365 -0.00385 -0.00375 -0.00355 -0.00375 -0.00006 -0.00003 0.00002 0.00010 0.00004 -0.00007 0.00010 -0.00005 0.00000 -0.00007 -0.00011 0.00002 -0.00002 -0.00002 0.00002 0.00003 0.00003 0.00002 0.00007 0.00002 0.00000 0.00002 0.00005 -0.00005 0.00008 0.00002 -0.00005 -0.00003 0.00004 -0.00001 -0.00003 -0.00003 0.00002 0.00012 -0.00013 -0.00004 0.00015 -0.00008 -0.00004 0.00008 0.00007 -0.00001 -0.00009 -0.00001 -0.00004 0.00000 0.00004 0.00007 -0.00008 0.00002 -0.00006 -0.00002 0.00000 0.00001 0.00009 -0.00009 0.00000 0.00000 0.00011 -0.00006 0.00002 -0.00009 0.00002 0.00004 0.00004 -0.00008 0.00002 0.00004 -0.00006 -0.00011 0.00007 0.00021 -0.00013 -0.00005 0.00001 -0.00075 -0.00056 -0.00069 -0.00063 -0.00044 -0.00057 0.00022 -0.00038 0.00010 -0.00050 0.00056 0.00071 0.00068 0.00083 -0.00079 -0.00094 0.00072 0.00057 0.00067 0.00077 -0.00090 -0.00080 -0.00010 -0.00009 -0.00007 -0.00014 -0.00014 -0.00012 -0.00012 -0.00011 -0.00010 0.00111 0.00104 0.00104 0.00129 0.00121 0.00121 0.00125 0.00117 0.00117 -0.00009 0.00001 0.00006 -0.00001 0.00009 0.00015 -0.00011 -0.00002 0.00004 -0.00079 -0.00043 -0.00017 0.00019 0.00011 -0.00027 0.00000 -0.00037 -0.00385 -0.00365 -0.00385 -0.00375 -0.00355 -0.00375 3.59974 2.32453 2.32237 2.83588 2.67524 2.61139 2.60590 2.58473 1.91605 2.90209 2.89144 2.05382 2.89223 2.06407 2.06889 2.06497 2.06328 2.05845 2.73866 2.06544 2.06898 2.06603 2.57149 2.82240 2.06438 2.05947 2.06462 2.05204 2.07575 2.15413 2.19379 2.00869 2.08017 1.92831 1.95617 1.80559 2.00786 1.87670 1.87519 1.96144 1.91642 1.88257 1.91994 1.90890 1.87204 1.92947 1.89823 1.96340 1.87848 1.89922 1.89282 2.10426 2.16372 2.01520 2.16405 2.09927 2.01986 1.95070 1.93983 1.92599 1.88404 1.87848 1.88220 2.05346 2.04045 2.18927 2.04908 2.10601 2.12808 1.92247 1.94001 1.92189 1.90031 1.87786 1.90001 1.86209 -2.15689 -0.14205 -1.22728 1.03692 3.05176 -0.00438 3.13228 3.08245 -0.06408 0.00870 -3.13032 -3.07743 0.06673 3.10709 -0.03697 0.00101 3.14014 0.00679 -3.13263 3.11154 -0.02789 -2.96692 1.17325 -0.86138 1.07998 -1.06304 -3.09767 -1.00804 3.13213 1.09750 0.78706 2.84591 -1.34008 3.00932 -1.21501 0.88218 -1.18501 0.87384 2.97104 -1.14453 0.96166 3.04895 0.99650 3.10269 -1.09320 3.04835 -1.12864 0.95865 0.01771 -3.11615 -3.11876 0.03056 -3.13728 -0.00367 0.00194 3.13555 2.11365 0.00585 -2.10119 -1.02559 -3.13339 1.04276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000009 0.008228 0.001299 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.238303e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 428 A 412 A 412 666 428 66 66 1265.1316367732 27 27 27 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 -0.0285507454 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.087186 0.000000 5.936944 4.602512 0.000000 4.174599 2.299647 2.306222 0.000000 4.114215 3.991713 2.262934 2.337872 0.000000 5.367300 2.749256 2.810267 1.500629 3.722323 0.000000 6.209399 3.664368 3.118781 2.494575 4.354347 1.535757 0.000000 6.382442 3.904986 2.964755 2.513974 4.314198 1.530143 2.586241 0.000000 2.875761 1.230105 3.598944 1.415658 2.762138 2.494545 3.455068 3.607155 0.000000 4.709880 3.569956 1.228934 1.381925 1.378925 2.483523 3.111752 3.043244 2.463530 0.000000 7.427192 4.593522 4.437641 3.858162 5.854995 2.547693 1.530513 3.118687 4.693513 4.569070 0.000000 2.850318 3.589998 3.540960 2.780515 1.367808 4.281104 5.026720 5.065563 2.457209 2.444054 6.504743 0.000000 1.904930 2.367608 4.032145 2.422441 2.334557 3.799106 4.657468 4.772540 1.449196 2.805247 6.015135 1.360746 0.000000 3.225984 4.902243 4.693975 4.268652 2.439405 5.768803 6.457770 6.487401 3.866056 3.758161 7.956041 1.493573 2.537586 0.000000 5.127169 2.165678 3.839908 2.047446 4.383194 1.086824 2.131974 2.125912 2.422409 3.315537 2.737464 4.651196 3.862544 6.135266 0.000000 6.684634 4.454110 2.531008 2.796839 4.144475 2.165173 1.092270 2.848034 3.980774 2.898788 2.163233 5.055118 4.978874 6.400087 3.040887 0.000000 5.721403 3.367065 3.584070 2.626236 4.335711 2.142126 1.094803 3.498601 3.229716 3.318695 2.157013 4.797285 4.331931 6.171421 2.451750 1.761068 0.000000 6.063423 3.855014 3.298820 2.666436 4.232837 2.170073 3.518124 1.092719 3.531037 3.175586 4.138069 4.851721 4.551564 6.202619 2.518205 3.799559 4.297978 0.000000 7.136075 4.404363 3.967401 3.425244 5.380688 2.146599 2.900452 1.091826 4.370454 4.094090 2.863035 6.073889 5.650557 7.517635 2.374189 3.313000 3.861740 1.763219 0.000000 6.990655 4.743244 2.465090 2.935100 4.269262 2.191583 2.812372 1.089277 4.235351 2.976504 3.398416 5.261871 5.237459 6.605629 3.051069 2.643974 3.803779 1.774366 1.769613 0.000000 8.101470 5.244805 4.516687 4.276544 6.210719 2.864907 2.185800 2.860347 5.272657 4.852352 1.092977 6.991795 6.595145 8.446833 3.175889 2.507174 3.077332 3.906050 2.379512 2.977479 0.000000 7.271062 4.284416 5.157028 4.111285 6.306033 2.774914 2.179385 3.422162 4.668822 5.077993 1.094855 6.766656 6.069241 8.238704 2.515919 3.078396 2.538524 4.294039 2.997293 3.983181 1.769393 0.000000 8.075427 5.364986 5.020828 4.645693 6.461551 3.491918 2.168358 4.137496 5.449896 5.231365 1.093284 7.129753 6.694362 8.529226 3.712642 2.521172 2.464041 5.182351 3.908520 4.267592 1.764612 1.768458 0.000000 4.911473 5.004468 2.432843 3.237539 1.013929 4.507098 5.007282 4.932738 3.775380 2.028615 6.497942 2.061906 3.253955 2.577298 5.271930 4.601133 5.041002 4.865330 6.015419 4.685877 6.779095 7.059451 7.038223 0.000000 3.111568 5.138202 5.371092 4.793486 3.167789 6.271142 6.802050 7.174531 4.224121 4.409357 8.289705 2.132706 2.857372 1.092380 6.563829 6.787220 6.347055 6.980834 8.169417 7.336985 8.893124 8.535322 8.770424 3.340077 0.000000 4.310046 5.726879 4.590890 4.707882 2.514050 6.172393 6.772693 6.758755 4.597816 3.890590 8.294416 2.143144 3.416965 1.089816 6.694421 6.540183 6.569026 6.508723 7.830268 6.702531 8.709703 8.701928 8.826978 2.203844 1.775310 0.000000 3.132623 5.157336 5.376553 4.782219 3.160532 6.260086 7.135957 6.860137 4.231504 4.406715 8.591633 2.132202 2.865083 1.092572 6.522744 7.160464 6.905781 6.411726 7.866888 7.057397 9.039476 8.790286 9.250712 3.341592 1.763129 1.775190 0.000000 C9H13BrN2O2 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 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8995,-1.0021,-.0042;.048,-1.8821,.2569;2.0732,2.2412,-.0265;1.1059,.1586,.1877;-.1824,2.085,-.1204;2.4341,-.5198,.3533;3.2141,-.504,-.9695;3.2036,.0099,1.5651;-.0487,-.66,.1561;1.0724,1.5289,.0121;4.4605,-1.3909,-.9217;-1.3638,1.3957,-.1315;-1.307,.0431,.0062;-2.6128,2.1977,-.2976;2.1664,-1.5521,.5631;3.4944,.5212,-1.2215;2.5444,-.861,-1.7586;2.5438,.0928,2.4322;3.9935,-.7004,1.8173;3.6602,.9808,1.3769;5.1993,-1.0137,-.21;4.2052,-2.4153,-.6318;4.9374,-1.43,-1.9047;-.1958,3.0909,-.2469;-3.1583,1.8655,-1.1838;-2.3879,3.2592,-.399;-3.2675,2.0562,.5656; 0.9417263 0.3018935 0.2459379 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= 412 RedAO= T EigKep= 2.66D-06 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 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= 427 427 427 427 427 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -3185.14933376214 -3185.14933376 1 3.179447012989e+03 -1.010731119066e+04 2.477602662769e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774495631 LenY= 3774312006 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 8348 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3658667154. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 85078 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 15 ShMem 1 Linda. CoulSu: requested number of processors reduced to: 11 ShMem 1 Linda. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.72D-14 1.19D-09 XBig12= 1.80D+02 8.43D+00. AX will form 81 AO Fock derivatives at one time. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 81 vectors produced by pass 1 Test12= 2.72D-14 1.19D-09 XBig12= 3.84D+01 1.15D+00. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 81 vectors produced by pass 2 Test12= 2.72D-14 1.19D-09 XBig12= 2.82D-01 7.83D-02. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 81 vectors produced by pass 3 Test12= 2.72D-14 1.19D-09 XBig12= 1.79D-03 5.11D-03. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 81 vectors produced by pass 4 Test12= 2.72D-14 1.19D-09 XBig12= 6.05D-06 2.83D-04. CoulSu: requested number of processors reduced to: 12 ShMem 1 Linda. 64 vectors produced by pass 5 Test12= 2.72D-14 1.19D-09 XBig12= 1.19D-08 1.12D-05. CoulSu: requested number of processors reduced to: 15 ShMem 1 Linda. 25 vectors produced by pass 6 Test12= 2.72D-14 1.19D-09 XBig12= 1.64D-11 3.54D-07. 3 vectors produced by pass 7 Test12= 2.72D-14 1.19D-09 XBig12= 2.14D-14 2.02D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 497 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.554 11.508 235.435 4.045 -7.257 144.061 236.777 20.060 259.685 3.230 -8.955 152.132 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23030.600S 2022-09-11T16:04:06.000 -482.83940 -62.49209 -56.31259 -56.30856 -56.30836 -19.11442 -19.11357 -14.38383 -14.38190 -10.33254 -10.30659 -10.26615 -10.23425 -10.21407 -10.18265 -10.16310 -10.15507 -10.15266 -8.70176 -6.53356 -6.52016 -6.51965 -2.64441 -2.64063 -2.64026 -2.62960 -2.62960 -1.09091 -1.06090 -0.99053 -0.94860 -0.84862 -0.80356 -0.77734 -0.73898 -0.71898 -0.67830 -0.65937 -0.63399 -0.59605 -0.57851 -0.54524 -0.49735 -0.48571 -0.47909 -0.46387 -0.45282 -0.44353 -0.43363 -0.42831 -0.41898 -0.41525 -0.40766 -0.39449 -0.38418 -0.36876 -0.36530 -0.35401 -0.33835 -0.33158 -0.32235 -0.30254 -0.30047 -0.28834 -0.28603 -0.24288 -0.05166 -0.02296 -0.01202 -0.00127 0.01524 0.02298 0.02787 0.03168 0.04209 0.04343 0.04463 0.05540 0.06123 0.06200 0.06665 0.06977 0.07548 0.08073 0.08683 0.08844 0.09393 0.09926 0.10231 0.10757 0.11171 0.11666 0.12271 0.12732 0.13208 0.13296 0.13880 0.14086 0.14789 0.15343 0.16316 0.17122 0.17642 0.17965 0.18069 0.18459 0.19084 0.19695 0.19887 0.20162 0.20610 0.21117 0.21362 0.21941 0.22211 0.22264 0.23365 0.23802 0.24029 0.24670 0.24970 0.25195 0.25527 0.25645 0.26288 0.26339 0.26901 0.27739 0.27928 0.28464 0.29207 0.29711 0.30117 0.30437 0.31550 0.31751 0.32765 0.33174 0.33739 0.34644 0.35857 0.36365 0.37543 0.38584 0.39529 0.41212 0.41695 0.41945 0.42746 0.42987 0.43609 0.44059 0.45032 0.45716 0.46200 0.47342 0.47636 0.48621 0.51564 0.52392 0.53728 0.54903 0.55490 0.56129 0.56234 0.57433 0.58054 0.58606 0.60042 0.60344 0.62197 0.62567 0.62977 0.64638 0.65322 0.65596 0.66314 0.67355 0.67847 0.68416 0.69064 0.69792 0.70189 0.72296 0.72688 0.73082 0.74049 0.74708 0.75759 0.76359 0.77247 0.77701 0.78197 0.78795 0.80313 0.82216 0.82780 0.85036 0.88002 0.88649 0.89465 0.90349 0.92247 0.94488 0.96414 0.97336 0.98693 0.99866 0.99930 1.01723 1.03076 1.03933 1.05159 1.08915 1.12360 1.12996 1.13542 1.16056 1.16585 1.19056 1.20209 1.20363 1.21600 1.21931 1.23524 1.24576 1.25627 1.26784 1.27431 1.29069 1.32050 1.32995 1.38827 1.39321 1.42559 1.45173 1.45818 1.46594 1.47533 1.50007 1.50752 1.53355 1.54072 1.55327 1.55941 1.56567 1.57184 1.57728 1.58867 1.59896 1.60799 1.61534 1.62503 1.63552 1.64152 1.65644 1.67497 1.68912 1.69243 1.70611 1.72162 1.73698 1.74650 1.75505 1.78284 1.80015 1.81014 1.82291 1.83871 1.85323 1.87468 1.87794 1.88932 1.90540 1.91025 1.94305 1.97049 1.99332 2.01403 2.01864 2.04460 2.08549 2.10472 2.11463 2.12514 2.14111 2.15221 2.16908 2.18072 2.20572 2.22721 2.22783 2.24700 2.26016 2.27188 2.31297 2.32210 2.34187 2.37332 2.38365 2.40132 2.41894 2.45495 2.47423 2.48054 2.48700 2.51537 2.52307 2.52873 2.53270 2.56364 2.57203 2.58225 2.58971 2.60465 2.61203 2.62474 2.63536 2.64544 2.67148 2.68037 2.69460 2.70772 2.73105 2.74958 2.76451 2.77573 2.81186 2.82299 2.83699 2.85605 2.87314 2.89041 2.89956 2.91612 2.92756 2.93432 2.94845 2.98729 2.99694 3.00739 3.02327 3.05449 3.08875 3.13394 3.18866 3.26255 3.27451 3.33219 3.34001 3.37161 3.39813 3.43898 3.47424 3.54377 3.59311 3.62791 3.66018 3.73527 3.78862 3.80146 3.80838 3.82324 3.84849 3.85479 3.88071 3.89233 3.91783 3.93277 4.01693 4.07527 4.11050 4.14175 4.21151 4.21369 4.22864 4.30440 4.35288 4.40997 4.59950 4.72286 4.86982 4.88852 5.06073 5.06631 5.19574 5.25769 5.36967 5.76575 5.82944 6.77194 7.56083 7.66903 7.77886 23.61855 23.82337 23.86480 23.88025 23.91025 23.95505 23.98688 23.99999 24.09237 35.55544 35.63255 48.02377 50.00912 50.04874 289.75780 289.86517 289.99867 1020.83723 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H -0.090935 -0.396528 -0.439456 0.156130 -0.297614 -0.592124 0.160196 -0.535914 -0.331214 0.480577 -0.672422 0.181751 0.810070 -0.930380 0.199712 0.164878 0.157354 0.164651 0.167244 0.177525 0.150314 0.149265 0.155435 0.411985 0.207599 0.182671 0.209229 -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 Br O O N N C C C C C C C C C -0.090935 -0.396528 -0.439456 0.156130 0.114371 -0.392412 0.482428 -0.026493 -0.331214 0.480577 -0.217408 0.181751 0.810070 -0.330881 0.00000 -1.08792694e+00 2.16321398e+00 -2.58143576e-01 2.36553527e+02 1.15078048e+01 2.35434551e+02 4.04541033e+00 -7.25704821e+00 1.44061391e+02 -7.4965 -0.0017 0.0018 0.0035 9.1308 14.5873 34.2241 49.5142 72.4825 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.1305 49.2204 72.4595 80.2240 109.0612 150.0807 162.8621 183.0912 201.8621 244.7761 248.6221 264.8936 269.1441 289.0068 313.2863 368.8929 431.3222 446.4246 476.4765 536.9379 566.3968 594.5529 598.8215 650.4567 710.3881 757.5777 760.0519 769.8570 804.7956 871.6941 975.1809 998.9075 1020.2261 1032.8580 1050.7507 1069.3595 1086.3094 1106.9717 1160.1070 1164.5943 1176.9795 1208.8486 1296.3671 1311.1160 1350.2696 1380.0334 1386.3456 1405.6139 1406.7386 1410.8602 1435.8159 1457.9434 1473.3768 1478.8630 1480.3446 1485.2477 1488.5830 1495.8838 1516.0082 1600.6385 1642.4171 1687.7739 3021.9995 3033.7189 3045.9306 3047.2652 3072.9649 3088.8332 3095.0962 3107.1240 3108.2507 3123.6763 3135.9939 3142.4272 3573.2295 2.9783 4.7611 2.1904 6.4220 1.0837 3.6472 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0.0212832 240.1515048|10.4806062|232.6469318|-1.2475231|-1.141383|143.251033 -0.000007377 0.000005151 0.000009154 -0.000003633 -0.000012682 0.000042756 -0.000006303 -0.000020789 0.000001437 0.000012275 -0.000025348 0.000029296 0.000035087 -0.000018332 0.000033036 -0.000039879 -0.000016025 -0.000015692 -0.000004918 0.000010978 0.000016958 0.000031724 -0.000009092 -0.000027551 -0.000023921 0.000028299 -0.000088479 -0.000008496 0.000053405 -0.000002784 0.000018722 -0.000001960 0.000006066 -0.000018055 -0.000026634 -0.000017966 0.000045452 0.000014362 0.000036735 -0.000012221 0.000034599 0.000006882 -0.000002790 0.000001418 0.000000805 0.000001484 0.000015868 -0.000007300 0.000001705 0.000001864 -0.000004155 -0.000004125 -0.000000277 0.000008941 -0.000015709 -0.000004683 0.000003705 -0.000005587 -0.000017781 -0.000003954 -0.000009242 -0.000008682 -0.000002604 -0.000008831 0.000001708 0.000001140 -0.000007029 -0.000006961 -0.000005124 0.000003036 0.000000327 -0.000017022 0.000008511 0.000001687 -0.000004469 0.000011202 -0.000003219 0.000000252 0.000008915 0.000002798 -0.000000063 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8419,.5159,-.0408;.061,1.8559,.0033;-2.5724,-1.9187,.0369;-1.2992,.0036,.0881;-.3182,-2.1177,.0272;-2.5097,.8894,.128;-3.2451,.8553,-1.2198;-3.3862,.6113,1.351;-.0308,.6294,.0272;-1.4745,-1.3667,.0493;-4.3391,1.9215,-1.3138;.9558,-1.6208,.0003;1.1064,-.2684,.0022;2.069,-2.6161,-.0314;-2.0907,1.8851,.2472;-3.6743,-.1359,-1.3821;-2.506,1.0227,-2.0099;-2.7721,.5193,2.2501;-4.0628,1.4556,1.4975;-3.9828,-.2932,1.2391;-5.1474,1.7367,-.6017;-3.9358,2.9197,-1.1148;-4.7762,1.9305,-2.3159;-.4581,-3.1216,.0006;2.6843,-2.4644,-.9211;1.6846,-3.6359,-.038;2.7131,-2.4871,.8416; Gaussian 16 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H13BrN2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8419,.5159,-.0408;.061,1.8559,.0033;-2.5724,-1.9187,.0369;-1.2992,.0036,.0881;-.3182,-2.1177,.0272;-2.5097,.8894,.128;-3.2451,.8553,-1.2198;-3.3862,.6113,1.351;-.0308,.6294,.0272;-1.4745,-1.3667,.0493;-4.3391,1.9215,-1.3138;.9558,-1.6208,.0003;1.1064,-.2684,.0022;2.069,-2.6161,-.0314;-2.0907,1.8851,.2472;-3.6743,-.1359,-1.3821;-2.506,1.0227,-2.0099;-2.7721,.5193,2.2501;-4.0628,1.4556,1.4975;-3.9828,-.2932,1.2391;-5.1474,1.7367,-.6017;-3.9358,2.9197,-1.1148;-4.7762,1.9305,-2.3159;-.4581,-3.1216,.0006;2.6843,-2.4644,-.9211;1.6846,-3.6359,-.038;2.7131,-2.4871,.8416; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/br #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bromacil CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 428 A 412 A 412 666 428 66 66 1265.1316367732 27 27 27 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 -0.0285507454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.087186 0.000000 5.936944 4.602512 0.000000 4.174599 2.299647 2.306222 0.000000 4.114215 3.991713 2.262934 2.337872 0.000000 5.367300 2.749256 2.810267 1.500629 3.722323 0.000000 6.209399 3.664368 3.118781 2.494575 4.354347 1.535757 0.000000 6.382442 3.904986 2.964755 2.513974 4.314198 1.530143 2.586241 0.000000 2.875761 1.230105 3.598944 1.415658 2.762138 2.494545 3.455068 3.607155 0.000000 4.709880 3.569956 1.228934 1.381925 1.378925 2.483523 3.111752 3.043244 2.463530 0.000000 7.427192 4.593522 4.437641 3.858162 5.854995 2.547693 1.530513 3.118687 4.693513 4.569070 0.000000 2.850318 3.589998 3.540960 2.780515 1.367808 4.281104 5.026720 5.065563 2.457209 2.444054 6.504743 0.000000 1.904930 2.367608 4.032145 2.422441 2.334557 3.799106 4.657468 4.772540 1.449196 2.805247 6.015135 1.360746 0.000000 3.225984 4.902243 4.693975 4.268652 2.439405 5.768803 6.457770 6.487401 3.866056 3.758161 7.956041 1.493573 2.537586 0.000000 5.127169 2.165678 3.839908 2.047446 4.383194 1.086824 2.131974 2.125912 2.422409 3.315537 2.737464 4.651196 3.862544 6.135266 0.000000 6.684634 4.454110 2.531008 2.796839 4.144475 2.165173 1.092270 2.848034 3.980774 2.898788 2.163233 5.055118 4.978874 6.400087 3.040887 0.000000 5.721403 3.367065 3.584070 2.626236 4.335711 2.142126 1.094803 3.498601 3.229716 3.318695 2.157013 4.797285 4.331931 6.171421 2.451750 1.761068 0.000000 6.063423 3.855014 3.298820 2.666436 4.232837 2.170073 3.518124 1.092719 3.531037 3.175586 4.138069 4.851721 4.551564 6.202619 2.518205 3.799559 4.297978 0.000000 7.136075 4.404363 3.967401 3.425244 5.380688 2.146599 2.900452 1.091826 4.370454 4.094090 2.863035 6.073889 5.650557 7.517635 2.374189 3.313000 3.861740 1.763219 0.000000 6.990655 4.743244 2.465090 2.935100 4.269262 2.191583 2.812372 1.089277 4.235351 2.976504 3.398416 5.261871 5.237459 6.605629 3.051069 2.643974 3.803779 1.774366 1.769613 0.000000 8.101470 5.244805 4.516687 4.276544 6.210719 2.864907 2.185800 2.860347 5.272657 4.852352 1.092977 6.991795 6.595145 8.446833 3.175889 2.507174 3.077332 3.906050 2.379512 2.977479 0.000000 7.271062 4.284416 5.157028 4.111285 6.306033 2.774914 2.179385 3.422162 4.668822 5.077993 1.094855 6.766656 6.069241 8.238704 2.515919 3.078396 2.538524 4.294039 2.997293 3.983181 1.769393 0.000000 8.075427 5.364986 5.020828 4.645693 6.461551 3.491918 2.168358 4.137496 5.449896 5.231365 1.093284 7.129753 6.694362 8.529226 3.712642 2.521172 2.464041 5.182351 3.908520 4.267592 1.764612 1.768458 0.000000 4.911473 5.004468 2.432843 3.237539 1.013929 4.507098 5.007282 4.932738 3.775380 2.028615 6.497942 2.061906 3.253955 2.577298 5.271930 4.601133 5.041002 4.865330 6.015419 4.685877 6.779095 7.059451 7.038223 0.000000 3.111568 5.138202 5.371092 4.793486 3.167789 6.271142 6.802050 7.174531 4.224121 4.409357 8.289705 2.132706 2.857372 1.092380 6.563829 6.787220 6.347055 6.980834 8.169417 7.336985 8.893124 8.535322 8.770424 3.340077 0.000000 4.310046 5.726879 4.590890 4.707882 2.514050 6.172393 6.772693 6.758755 4.597816 3.890590 8.294416 2.143144 3.416965 1.089816 6.694421 6.540183 6.569026 6.508723 7.830268 6.702531 8.709703 8.701928 8.826978 2.203844 1.775310 0.000000 3.132623 5.157336 5.376553 4.782219 3.160532 6.260086 7.135957 6.860137 4.231504 4.406715 8.591633 2.132202 2.865083 1.092572 6.522744 7.160464 6.905781 6.411726 7.866888 7.057397 9.039476 8.790286 9.250712 3.341592 1.763129 1.775190 0.000000 C9H13BrN2O2 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 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8995,-1.0021,-.0042;.048,-1.8821,.2569;2.0732,2.2412,-.0265;1.1059,.1586,.1877;-.1824,2.085,-.1204;2.4341,-.5198,.3533;3.2141,-.504,-.9695;3.2036,.0099,1.5651;-.0487,-.66,.1561;1.0724,1.5289,.0121;4.4605,-1.3909,-.9217;-1.3638,1.3957,-.1315;-1.307,.0431,.0062;-2.6128,2.1977,-.2976;2.1664,-1.5521,.5631;3.4944,.5212,-1.2215;2.5444,-.861,-1.7586;2.5438,.0928,2.4322;3.9935,-.7004,1.8173;3.6602,.9808,1.3769;5.1993,-1.0137,-.21;4.2052,-2.4153,-.6318;4.9374,-1.43,-1.9047;-.1958,3.0909,-.2469;-3.1583,1.8655,-1.1838;-2.3879,3.2592,-.399;-3.2675,2.0562,.5656; 0.9417263 0.3018935 0.2459379 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= 412 RedAO= T EigKep= 2.66D-06 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 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= 427 427 427 427 427 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -3185.14933376218 -3185.14933376208 0.000000000101 -3185.14933376215 -0.000000000077 -3185.14933376 3 3.179447016753e+03 -1.010731119251e+04 2.477602660857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774495631 LenY= 3774312006 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. PT756.200S 2022-09-11T16:04:58.000 -482.83940 -62.49209 -56.31259 -56.30856 -56.30836 -19.11442 -19.11357 -14.38383 -14.38190 -10.33254 -10.30659 -10.26615 -10.23425 -10.21407 -10.18265 -10.16310 -10.15507 -10.15266 -8.70176 -6.53356 -6.52016 -6.51965 -2.64441 -2.64063 -2.64026 -2.62960 -2.62960 -1.09091 -1.06090 -0.99053 -0.94860 -0.84862 -0.80356 -0.77734 -0.73898 -0.71898 -0.67830 -0.65937 -0.63399 -0.59605 -0.57851 -0.54524 -0.49735 -0.48571 -0.47909 -0.46387 -0.45282 -0.44353 -0.43363 -0.42831 -0.41898 -0.41525 -0.40766 -0.39449 -0.38418 -0.36876 -0.36530 -0.35401 -0.33835 -0.33158 -0.32235 -0.30254 -0.30047 -0.28834 -0.28603 -0.24288 -0.05166 -0.02296 -0.01202 -0.00127 0.01524 0.02298 0.02787 0.03168 0.04209 0.04343 0.04463 0.05540 0.06123 0.06200 0.06665 0.06977 0.07548 0.08073 0.08683 0.08844 0.09393 0.09926 0.10231 0.10757 0.11171 0.11666 0.12271 0.12732 0.13208 0.13296 0.13880 0.14086 0.14789 0.15343 0.16316 0.17122 0.17642 0.17965 0.18069 0.18459 0.19084 0.19695 0.19887 0.20162 0.20610 0.21117 0.21362 0.21941 0.22211 0.22264 0.23365 0.23802 0.24029 0.24670 0.24970 0.25195 0.25527 0.25645 0.26288 0.26339 0.26901 0.27739 0.27928 0.28464 0.29207 0.29711 0.30117 0.30437 0.31550 0.31751 0.32765 0.33174 0.33739 0.34644 0.35857 0.36365 0.37543 0.38584 0.39529 0.41212 0.41695 0.41945 0.42746 0.42987 0.43609 0.44059 0.45032 0.45716 0.46200 0.47342 0.47636 0.48621 0.51564 0.52392 0.53728 0.54903 0.55490 0.56129 0.56234 0.57433 0.58054 0.58606 0.60042 0.60344 0.62197 0.62567 0.62977 0.64638 0.65322 0.65596 0.66314 0.67355 0.67847 0.68416 0.69064 0.69792 0.70189 0.72296 0.72688 0.73082 0.74049 0.74708 0.75759 0.76359 0.77247 0.77701 0.78197 0.78795 0.80313 0.82216 0.82780 0.85036 0.88002 0.88649 0.89465 0.90349 0.92247 0.94488 0.96414 0.97336 0.98693 0.99866 0.99930 1.01723 1.03076 1.03933 1.05159 1.08915 1.12360 1.12996 1.13542 1.16056 1.16585 1.19056 1.20209 1.20363 1.21600 1.21931 1.23524 1.24576 1.25627 1.26784 1.27431 1.29069 1.32050 1.32995 1.38827 1.39321 1.42559 1.45173 1.45818 1.46594 1.47533 1.50007 1.50752 1.53355 1.54072 1.55327 1.55941 1.56567 1.57184 1.57728 1.58867 1.59896 1.60799 1.61534 1.62503 1.63552 1.64152 1.65644 1.67497 1.68912 1.69243 1.70611 1.72162 1.73698 1.74650 1.75505 1.78284 1.80015 1.81014 1.82291 1.83871 1.85323 1.87468 1.87794 1.88932 1.90540 1.91025 1.94305 1.97049 1.99332 2.01403 2.01864 2.04460 2.08549 2.10472 2.11463 2.12514 2.14111 2.15221 2.16908 2.18072 2.20572 2.22721 2.22783 2.24700 2.26016 2.27188 2.31297 2.32210 2.34187 2.37332 2.38365 2.40132 2.41894 2.45495 2.47423 2.48054 2.48700 2.51537 2.52307 2.52873 2.53270 2.56364 2.57203 2.58225 2.58971 2.60465 2.61203 2.62474 2.63536 2.64544 2.67148 2.68037 2.69460 2.70772 2.73105 2.74958 2.76451 2.77573 2.81186 2.82299 2.83699 2.85605 2.87314 2.89041 2.89956 2.91612 2.92756 2.93432 2.94845 2.98729 2.99694 3.00739 3.02327 3.05449 3.08875 3.13394 3.18866 3.26255 3.27451 3.33219 3.34001 3.37161 3.39813 3.43898 3.47424 3.54377 3.59311 3.62791 3.66018 3.73527 3.78862 3.80146 3.80838 3.82324 3.84849 3.85479 3.88071 3.89233 3.91783 3.93277 4.01693 4.07527 4.11050 4.14175 4.21151 4.21369 4.22864 4.30440 4.35288 4.40997 4.59950 4.72286 4.86982 4.88852 5.06073 5.06631 5.19574 5.25769 5.36967 5.76575 5.82944 6.77194 7.56083 7.66903 7.77886 23.61855 23.82337 23.86480 23.88025 23.91025 23.95505 23.98688 23.99999 24.09237 35.55543 35.63255 48.02377 50.00912 50.04874 289.75780 289.86517 289.99867 1020.83723 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H -0.090935 -0.396528 -0.439456 0.156130 -0.297614 -0.592124 0.160196 -0.535914 -0.331214 0.480577 -0.672422 0.181751 0.810071 -0.930380 0.199712 0.164878 0.157354 0.164651 0.167244 0.177525 0.150314 0.149265 0.155435 0.411985 0.207599 0.182670 0.209229 -0.00000 -2.7652 5.4983 -0.6561 6.1894 -93.9327 -98.6470 -95.7284 -19.3352 1.8249 -0.5893 2.1700 -2.5443 0.3743 -19.3352 1.8249 -0.5893 -101.4594 21.8269 -0.3677 -70.6502 -21.4930 0.2331 -25.2209 -6.9855 -6.7029 1.7394 -3632.2741 -1131.8111 -344.9588 12.3693 16.7436 -15.0213 -15.9783 -1.1959 -1.7830 -830.7628 -666.9946 -260.2203 -7.6705 9.3162 22.6544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-11T00:00:00.000 0 Wavefunction bromacil CONF5water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3185.1493338 RMSD=5.415e-10 Dipole=0.7448307,-2.3183912,0.0030966 Quadrupole=-2.8192842,2.6393808,0.1799033,-14.2941082,0.1228451,-0.0110455 PG=C01 [X(C9H13Br1N2O2)] 0 2.8418815231 0.5158895477 -0.0408080861 0 0.0610208012 1.8558832233 0.0033140352 0 -2.57238005 -1.9186614908 0.0368823378 0 -1.2991526916 0.0035570566 0.0881266044 0 -0.3182373033 -2.1177002425 0.0271694445 0 -2.5097422362 0.8894286391 0.1280227022 0 -3.2451038589 0.8553213522 -1.2198016105 0 -3.3862216338 0.6112517194 1.3510269183 0 -0.030832528 0.6294443242 0.0271691105 0 -1.4744688039 -1.3666526824 0.0493250749 0 -4.3391259497 1.9215035446 -1.3138223146 0 0.9558413067 -1.6208070062 0.0003478132 0 1.1064376702 -0.26842101 0.002202827 0 2.0689869807 -2.6161250249 -0.0314012263 0 -2.0906791882 1.8851011058 0.2472254783 0 -3.6742820958 -0.1358964762 -1.3821188823 0 -2.506021609 1.0227039352 -2.0099497438 0 -2.7720834529 0.5193262729 2.2501486567 0 -4.0627636048 1.4555981607 1.497498522 0 -3.9828167667 -0.293217401 1.2390746471 0 -5.14740997 1.7367330423 -0.6016871757 0 -3.9357727548 2.9197017465 -1.1147877492 0 -4.7762077377 1.9305327259 -2.3158943609 0 -0.4580552704 -3.1215913195 0.0006093287 0 2.6843311559 -2.4643897477 -0.921132372 0 1.684593654 -3.6358784108 -0.0380323493 0 2.7131269631 -2.4871226042 0.8416146436 Gaussian 16 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H13BrN2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8419,.5159,-.0408;.061,1.8559,.0033;-2.5724,-1.9187,.0369;-1.2992,.0036,.0881;-.3182,-2.1177,.0272;-2.5097,.8894,.128;-3.2451,.8553,-1.2198;-3.3862,.6113,1.351;-.0308,.6294,.0272;-1.4745,-1.3667,.0493;-4.3391,1.9215,-1.3138;.9558,-1.6208,.0003;1.1064,-.2684,.0022;2.069,-2.6161,-.0314;-2.0907,1.8851,.2472;-3.6743,-.1359,-1.3821;-2.506,1.0227,-2.0099;-2.7721,.5193,2.2501;-4.0628,1.4556,1.4975;-3.9828,-.2932,1.2391;-5.1474,1.7367,-.6017;-3.9358,2.9197,-1.1148;-4.7762,1.9305,-2.3159;-.4581,-3.1216,.0006;2.6843,-2.4644,-.9211;1.6846,-3.6359,-.038;2.7131,-2.4871,.8416; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/br #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bromacil CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 428 A 412 A 412 666 428 66 66 1265.1316367732 27 27 27 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 -0.0285507454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.087186 0.000000 5.936944 4.602512 0.000000 4.174599 2.299647 2.306222 0.000000 4.114215 3.991713 2.262934 2.337872 0.000000 5.367300 2.749256 2.810267 1.500629 3.722323 0.000000 6.209399 3.664368 3.118781 2.494575 4.354347 1.535757 0.000000 6.382442 3.904986 2.964755 2.513974 4.314198 1.530143 2.586241 0.000000 2.875761 1.230105 3.598944 1.415658 2.762138 2.494545 3.455068 3.607155 0.000000 4.709880 3.569956 1.228934 1.381925 1.378925 2.483523 3.111752 3.043244 2.463530 0.000000 7.427192 4.593522 4.437641 3.858162 5.854995 2.547693 1.530513 3.118687 4.693513 4.569070 0.000000 2.850318 3.589998 3.540960 2.780515 1.367808 4.281104 5.026720 5.065563 2.457209 2.444054 6.504743 0.000000 1.904930 2.367608 4.032145 2.422441 2.334557 3.799106 4.657468 4.772540 1.449196 2.805247 6.015135 1.360746 0.000000 3.225984 4.902243 4.693975 4.268652 2.439405 5.768803 6.457770 6.487401 3.866056 3.758161 7.956041 1.493573 2.537586 0.000000 5.127169 2.165678 3.839908 2.047446 4.383194 1.086824 2.131974 2.125912 2.422409 3.315537 2.737464 4.651196 3.862544 6.135266 0.000000 6.684634 4.454110 2.531008 2.796839 4.144475 2.165173 1.092270 2.848034 3.980774 2.898788 2.163233 5.055118 4.978874 6.400087 3.040887 0.000000 5.721403 3.367065 3.584070 2.626236 4.335711 2.142126 1.094803 3.498601 3.229716 3.318695 2.157013 4.797285 4.331931 6.171421 2.451750 1.761068 0.000000 6.063423 3.855014 3.298820 2.666436 4.232837 2.170073 3.518124 1.092719 3.531037 3.175586 4.138069 4.851721 4.551564 6.202619 2.518205 3.799559 4.297978 0.000000 7.136075 4.404363 3.967401 3.425244 5.380688 2.146599 2.900452 1.091826 4.370454 4.094090 2.863035 6.073889 5.650557 7.517635 2.374189 3.313000 3.861740 1.763219 0.000000 6.990655 4.743244 2.465090 2.935100 4.269262 2.191583 2.812372 1.089277 4.235351 2.976504 3.398416 5.261871 5.237459 6.605629 3.051069 2.643974 3.803779 1.774366 1.769613 0.000000 8.101470 5.244805 4.516687 4.276544 6.210719 2.864907 2.185800 2.860347 5.272657 4.852352 1.092977 6.991795 6.595145 8.446833 3.175889 2.507174 3.077332 3.906050 2.379512 2.977479 0.000000 7.271062 4.284416 5.157028 4.111285 6.306033 2.774914 2.179385 3.422162 4.668822 5.077993 1.094855 6.766656 6.069241 8.238704 2.515919 3.078396 2.538524 4.294039 2.997293 3.983181 1.769393 0.000000 8.075427 5.364986 5.020828 4.645693 6.461551 3.491918 2.168358 4.137496 5.449896 5.231365 1.093284 7.129753 6.694362 8.529226 3.712642 2.521172 2.464041 5.182351 3.908520 4.267592 1.764612 1.768458 0.000000 4.911473 5.004468 2.432843 3.237539 1.013929 4.507098 5.007282 4.932738 3.775380 2.028615 6.497942 2.061906 3.253955 2.577298 5.271930 4.601133 5.041002 4.865330 6.015419 4.685877 6.779095 7.059451 7.038223 0.000000 3.111568 5.138202 5.371092 4.793486 3.167789 6.271142 6.802050 7.174531 4.224121 4.409357 8.289705 2.132706 2.857372 1.092380 6.563829 6.787220 6.347055 6.980834 8.169417 7.336985 8.893124 8.535322 8.770424 3.340077 0.000000 4.310046 5.726879 4.590890 4.707882 2.514050 6.172393 6.772693 6.758755 4.597816 3.890590 8.294416 2.143144 3.416965 1.089816 6.694421 6.540183 6.569026 6.508723 7.830268 6.702531 8.709703 8.701928 8.826978 2.203844 1.775310 0.000000 3.132623 5.157336 5.376553 4.782219 3.160532 6.260086 7.135957 6.860137 4.231504 4.406715 8.591633 2.132202 2.865083 1.092572 6.522744 7.160464 6.905781 6.411726 7.866888 7.057397 9.039476 8.790286 9.250712 3.341592 1.763129 1.775190 0.000000 C9H13BrN2O2 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 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8995,-1.0021,-.0042;.048,-1.8821,.2569;2.0732,2.2412,-.0265;1.1059,.1586,.1877;-.1824,2.085,-.1204;2.4341,-.5198,.3533;3.2141,-.504,-.9695;3.2036,.0099,1.5651;-.0487,-.66,.1561;1.0724,1.5289,.0121;4.4605,-1.3909,-.9217;-1.3638,1.3957,-.1315;-1.307,.0431,.0062;-2.6128,2.1977,-.2976;2.1664,-1.5521,.5631;3.4944,.5212,-1.2215;2.5444,-.861,-1.7586;2.5438,.0928,2.4322;3.9935,-.7004,1.8173;3.6602,.9808,1.3769;5.1993,-1.0137,-.21;4.2052,-2.4153,-.6318;4.9374,-1.43,-1.9047;-.1958,3.0909,-.2469;-3.1583,1.8655,-1.1838;-2.3879,3.2592,-.399;-3.2675,2.0562,.5656; 0.9417263 0.3018935 0.2459379 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= 412 RedAO= T EigKep= 2.66D-06 NBF= 412 NBsUse= 412 1.00D-06 EigRej= -1.00D+00 NBFU= 412 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= 427 427 427 427 427 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -3185.14933376218 -3185.14933376215 0.000000000024 -3185.14933376215 0.000000000003 -3185.14933376 3 3.179447016753e+03 -1.010731119251e+04 2.477602660857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774495631 LenY= 3774312006 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 4.6653 265.76 0.1573 0.000 66 67 0.68905 -3184.97788653 2 Singlet-A 4.8960 253.24 0.0025 0.000 66 68 0.69236 3 Singlet-A 5.1040 242.91 0.0002 0.000 62 67 0.13142 64 67 0.31394 65 67 0.59173 65 69 0.11781 4 Singlet-A 5.7035 217.38 0.2797 0.000 66 69 0.68740 5 Singlet-A 5.7555 215.42 0.0097 0.000 66 70 0.69189 6 Singlet-A 5.7579 215.33 0.0270 0.000 63 67 0.31531 64 67 0.53728 65 67 -0.28996 7 Singlet-A 5.8142 213.24 0.0050 0.000 62 67 0.52723 63 67 0.40665 64 67 -0.20922 8 Singlet-A 5.8622 211.50 0.0077 0.000 62 67 -0.38742 63 67 0.45556 63 69 -0.12986 64 67 -0.19914 65 67 0.20089 65 69 -0.12146 9 Singlet-A 6.1947 200.14 0.0086 0.000 62 68 -0.18267 63 68 -0.23607 64 68 0.24791 65 68 0.57848 10 Singlet-A 6.2482 198.43 0.0003 0.000 62 67 -0.20504 62 69 -0.15664 63 67 0.14077 63 69 0.34525 64 69 0.33879 65 69 0.39673 PT12044S 2022-09-11T16:17:39.000 -482.83940 -62.49209 -56.31259 -56.30856 -56.30836 -19.11442 -19.11357 -14.38383 -14.38190 -10.33254 -10.30659 -10.26615 -10.23425 -10.21407 -10.18265 -10.16310 -10.15507 -10.15266 -8.70176 -6.53356 -6.52016 -6.51965 -2.64441 -2.64063 -2.64026 -2.62960 -2.62960 -1.09091 -1.06090 -0.99053 -0.94860 -0.84862 -0.80356 -0.77734 -0.73898 -0.71898 -0.67830 -0.65937 -0.63399 -0.59605 -0.57851 -0.54524 -0.49735 -0.48571 -0.47909 -0.46387 -0.45282 -0.44353 -0.43363 -0.42831 -0.41898 -0.41525 -0.40766 -0.39449 -0.38418 -0.36876 -0.36530 -0.35401 -0.33835 -0.33158 -0.32235 -0.30254 -0.30047 -0.28834 -0.28603 -0.24288 -0.05166 -0.02296 -0.01202 -0.00127 0.01524 0.02298 0.02787 0.03168 0.04209 0.04343 0.04463 0.05540 0.06123 0.06200 0.06665 0.06977 0.07548 0.08073 0.08683 0.08844 0.09393 0.09926 0.10231 0.10757 0.11171 0.11666 0.12271 0.12732 0.13208 0.13296 0.13880 0.14086 0.14789 0.15343 0.16316 0.17122 0.17642 0.17965 0.18069 0.18459 0.19084 0.19695 0.19887 0.20162 0.20610 0.21117 0.21362 0.21941 0.22211 0.22264 0.23365 0.23802 0.24029 0.24670 0.24970 0.25195 0.25527 0.25645 0.26288 0.26339 0.26901 0.27739 0.27928 0.28464 0.29207 0.29711 0.30117 0.30437 0.31550 0.31751 0.32765 0.33174 0.33739 0.34644 0.35857 0.36365 0.37543 0.38584 0.39529 0.41212 0.41695 0.41945 0.42746 0.42987 0.43609 0.44059 0.45032 0.45716 0.46200 0.47342 0.47636 0.48621 0.51564 0.52392 0.53728 0.54903 0.55490 0.56129 0.56234 0.57433 0.58054 0.58606 0.60042 0.60344 0.62197 0.62567 0.62977 0.64638 0.65322 0.65596 0.66314 0.67355 0.67847 0.68416 0.69064 0.69792 0.70189 0.72296 0.72688 0.73082 0.74049 0.74708 0.75759 0.76359 0.77247 0.77701 0.78197 0.78795 0.80313 0.82216 0.82780 0.85036 0.88002 0.88649 0.89465 0.90349 0.92247 0.94488 0.96414 0.97336 0.98693 0.99866 0.99930 1.01723 1.03076 1.03933 1.05159 1.08915 1.12360 1.12996 1.13542 1.16056 1.16585 1.19056 1.20209 1.20363 1.21600 1.21931 1.23524 1.24576 1.25627 1.26784 1.27431 1.29069 1.32050 1.32995 1.38827 1.39321 1.42559 1.45173 1.45818 1.46594 1.47533 1.50007 1.50752 1.53355 1.54072 1.55327 1.55941 1.56567 1.57184 1.57728 1.58867 1.59896 1.60799 1.61534 1.62503 1.63552 1.64152 1.65644 1.67497 1.68912 1.69243 1.70611 1.72162 1.73698 1.74650 1.75505 1.78284 1.80015 1.81014 1.82291 1.83871 1.85323 1.87468 1.87794 1.88932 1.90540 1.91025 1.94305 1.97049 1.99332 2.01403 2.01864 2.04460 2.08549 2.10472 2.11463 2.12514 2.14111 2.15221 2.16908 2.18072 2.20572 2.22721 2.22783 2.24700 2.26016 2.27188 2.31297 2.32210 2.34187 2.37332 2.38365 2.40132 2.41894 2.45495 2.47423 2.48054 2.48700 2.51537 2.52307 2.52873 2.53270 2.56364 2.57203 2.58225 2.58971 2.60465 2.61203 2.62474 2.63536 2.64544 2.67148 2.68037 2.69460 2.70772 2.73105 2.74958 2.76451 2.77573 2.81186 2.82299 2.83699 2.85605 2.87314 2.89041 2.89956 2.91612 2.92756 2.93432 2.94845 2.98729 2.99694 3.00739 3.02327 3.05449 3.08875 3.13394 3.18866 3.26255 3.27451 3.33219 3.34001 3.37161 3.39813 3.43898 3.47424 3.54377 3.59311 3.62791 3.66018 3.73527 3.78862 3.80146 3.80838 3.82324 3.84849 3.85479 3.88071 3.89233 3.91783 3.93277 4.01693 4.07527 4.11050 4.14175 4.21151 4.21369 4.22864 4.30440 4.35288 4.40997 4.59950 4.72286 4.86982 4.88852 5.06073 5.06631 5.19574 5.25769 5.36967 5.76575 5.82944 6.77194 7.56083 7.66903 7.77886 23.61855 23.82337 23.86480 23.88025 23.91025 23.95505 23.98688 23.99999 24.09237 35.55543 35.63255 48.02377 50.00912 50.04874 289.75780 289.86517 289.99867 1020.83723 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H -0.090935 -0.396528 -0.439456 0.156130 -0.297614 -0.592124 0.160196 -0.535914 -0.331214 0.480577 -0.672422 0.181751 0.810071 -0.930380 0.199712 0.164878 0.157354 0.164651 0.167244 0.177525 0.150314 0.149265 0.155435 0.411985 0.207599 0.182670 0.209229 -0.00000 -2.7652 5.4983 -0.6561 6.1894 -93.9327 -98.6470 -95.7284 -19.3352 1.8249 -0.5893 2.1700 -2.5443 0.3743 -19.3352 1.8249 -0.5893 -101.4594 21.8269 -0.3677 -70.6502 -21.4930 0.2331 -25.2209 -6.9855 -6.7029 1.7394 -3632.2741 -1131.8111 -344.9588 12.3693 16.7436 -15.0213 -15.9783 -1.1959 -1.7830 -830.7628 -666.9946 -260.2203 -7.6705 9.3162 22.6544 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-11T00:00:00.000 0 Electronic spectrum bromacil CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3185.1493338 RMSD=5.422e-10 PG=C01 [X(C9H13Br1N2O2)] 0 2.8418815231 0.5158895477 -0.0408080861 0 0.0610208012 1.8558832233 0.0033140352 0 -2.57238005 -1.9186614908 0.0368823378 0 -1.2991526916 0.0035570566 0.0881266044 0 -0.3182373033 -2.1177002425 0.0271694445 0 -2.5097422362 0.8894286391 0.1280227022 0 -3.2451038589 0.8553213522 -1.2198016105 0 -3.3862216338 0.6112517194 1.3510269183 0 -0.030832528 0.6294443242 0.0271691105 0 -1.4744688039 -1.3666526824 0.0493250749 0 -4.3391259497 1.9215035446 -1.3138223146 0 0.9558413067 -1.6208070062 0.0003478132 0 1.1064376702 -0.26842101 0.002202827 0 2.0689869807 -2.6161250249 -0.0314012263 0 -2.0906791882 1.8851011058 0.2472254783 0 -3.6742820958 -0.1358964762 -1.3821188823 0 -2.506021609 1.0227039352 -2.0099497438 0 -2.7720834529 0.5193262729 2.2501486567 0 -4.0627636048 1.4555981607 1.497498522 0 -3.9828167667 -0.293217401 1.2390746471 0 -5.14740997 1.7367330423 -0.6016871757 0 -3.9357727548 2.9197017465 -1.1147877492 0 -4.7762077377 1.9305327259 -2.3158943609 0 -0.4580552704 -3.1215913195 0.0006093287 0 2.6843311559 -2.4643897477 -0.921132372 0 1.684593654 -3.6358784108 -0.0380323493 0 2.7131269631 -2.4871226042 0.8416146436 Gaussian 16 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H13BrN2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.8419,.5159,-.0408;.061,1.8559,.0033;-2.5724,-1.9187,.0369;-1.2992,.0036,.0881;-.3182,-2.1177,.0272;-2.5097,.8894,.128;-3.2451,.8553,-1.2198;-3.3862,.6113,1.351;-.0308,.6294,.0272;-1.4745,-1.3667,.0493;-4.3391,1.9215,-1.3138;.9558,-1.6208,.0003;1.1064,-.2684,.0022;2.069,-2.6161,-.0314;-2.0907,1.8851,.2472;-3.6743,-.1359,-1.3821;-2.506,1.0227,-2.0099;-2.7721,.5193,2.2501;-4.0628,1.4556,1.4975;-3.9828,-.2932,1.2391;-5.1474,1.7367,-.6017;-3.9358,2.9197,-1.1148;-4.7762,1.9305,-2.3159;-.4581,-3.1216,.0006;2.6843,-2.4644,-.9211;1.6846,-3.6359,-.038;2.7131,-2.4871,.8416; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/br #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bromacil CONF5 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 79 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 14.0030740 14.0030740 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 3 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 24.5000000 5.6000000 5.6000000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 775 A 689 A 689 1013 775 66 66 1265.1316367732 27 27 27 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 -0.0285507454 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.087186 0.000000 5.936944 4.602512 0.000000 4.174599 2.299647 2.306222 0.000000 4.114215 3.991713 2.262934 2.337872 0.000000 5.367300 2.749256 2.810267 1.500629 3.722323 0.000000 6.209399 3.664368 3.118781 2.494575 4.354347 1.535757 0.000000 6.382442 3.904986 2.964755 2.513974 4.314198 1.530143 2.586241 0.000000 2.875761 1.230105 3.598944 1.415658 2.762138 2.494545 3.455068 3.607155 0.000000 4.709880 3.569956 1.228934 1.381925 1.378925 2.483523 3.111752 3.043244 2.463530 0.000000 7.427192 4.593522 4.437641 3.858162 5.854995 2.547693 1.530513 3.118687 4.693513 4.569070 0.000000 2.850318 3.589998 3.540960 2.780515 1.367808 4.281104 5.026720 5.065563 2.457209 2.444054 6.504743 0.000000 1.904930 2.367608 4.032145 2.422441 2.334557 3.799106 4.657468 4.772540 1.449196 2.805247 6.015135 1.360746 0.000000 3.225984 4.902243 4.693975 4.268652 2.439405 5.768803 6.457770 6.487401 3.866056 3.758161 7.956041 1.493573 2.537586 0.000000 5.127169 2.165678 3.839908 2.047446 4.383194 1.086824 2.131974 2.125912 2.422409 3.315537 2.737464 4.651196 3.862544 6.135266 0.000000 6.684634 4.454110 2.531008 2.796839 4.144475 2.165173 1.092270 2.848034 3.980774 2.898788 2.163233 5.055118 4.978874 6.400087 3.040887 0.000000 5.721403 3.367065 3.584070 2.626236 4.335711 2.142126 1.094803 3.498601 3.229716 3.318695 2.157013 4.797285 4.331931 6.171421 2.451750 1.761068 0.000000 6.063423 3.855014 3.298820 2.666436 4.232837 2.170073 3.518124 1.092719 3.531037 3.175586 4.138069 4.851721 4.551564 6.202619 2.518205 3.799559 4.297978 0.000000 7.136075 4.404363 3.967401 3.425244 5.380688 2.146599 2.900452 1.091826 4.370454 4.094090 2.863035 6.073889 5.650557 7.517635 2.374189 3.313000 3.861740 1.763219 0.000000 6.990655 4.743244 2.465090 2.935100 4.269262 2.191583 2.812372 1.089277 4.235351 2.976504 3.398416 5.261871 5.237459 6.605629 3.051069 2.643974 3.803779 1.774366 1.769613 0.000000 8.101470 5.244805 4.516687 4.276544 6.210719 2.864907 2.185800 2.860347 5.272657 4.852352 1.092977 6.991795 6.595145 8.446833 3.175889 2.507174 3.077332 3.906050 2.379512 2.977479 0.000000 7.271062 4.284416 5.157028 4.111285 6.306033 2.774914 2.179385 3.422162 4.668822 5.077993 1.094855 6.766656 6.069241 8.238704 2.515919 3.078396 2.538524 4.294039 2.997293 3.983181 1.769393 0.000000 8.075427 5.364986 5.020828 4.645693 6.461551 3.491918 2.168358 4.137496 5.449896 5.231365 1.093284 7.129753 6.694362 8.529226 3.712642 2.521172 2.464041 5.182351 3.908520 4.267592 1.764612 1.768458 0.000000 4.911473 5.004468 2.432843 3.237539 1.013929 4.507098 5.007282 4.932738 3.775380 2.028615 6.497942 2.061906 3.253955 2.577298 5.271930 4.601133 5.041002 4.865330 6.015419 4.685877 6.779095 7.059451 7.038223 0.000000 3.111568 5.138202 5.371092 4.793486 3.167789 6.271142 6.802050 7.174531 4.224121 4.409357 8.289705 2.132706 2.857372 1.092380 6.563829 6.787220 6.347055 6.980834 8.169417 7.336985 8.893124 8.535322 8.770424 3.340077 0.000000 4.310046 5.726879 4.590890 4.707882 2.514050 6.172393 6.772693 6.758755 4.597816 3.890590 8.294416 2.143144 3.416965 1.089816 6.694421 6.540183 6.569026 6.508723 7.830268 6.702531 8.709703 8.701928 8.826978 2.203844 1.775310 0.000000 3.132623 5.157336 5.376553 4.782219 3.160532 6.260086 7.135957 6.860137 4.231504 4.406715 8.591633 2.132202 2.865083 1.092572 6.522744 7.160464 6.905781 6.411726 7.866888 7.057397 9.039476 8.790286 9.250712 3.341592 1.763129 1.775190 0.000000 C9H13BrN2O2 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 0 248.01249999999987 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;1;4;5;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27/rA:27nBr0O0O0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.8995,-1.0021,-.0042;.048,-1.8821,.2569;2.0732,2.2412,-.0265;1.1059,.1586,.1877;-.1824,2.085,-.1204;2.4341,-.5198,.3533;3.2141,-.504,-.9695;3.2036,.0099,1.5651;-.0487,-.66,.1561;1.0724,1.5289,.0121;4.4605,-1.3909,-.9217;-1.3638,1.3957,-.1315;-1.307,.0431,.0062;-2.6128,2.1977,-.2976;2.1664,-1.5521,.5631;3.4944,.5212,-1.2215;2.5444,-.861,-1.7586;2.5438,.0928,2.4322;3.9935,-.7004,1.8173;3.6602,.9808,1.3769;5.1993,-1.0137,-.21;4.2052,-2.4153,-.6318;4.9374,-1.43,-1.9047;-.1958,3.0909,-.2469;-3.1583,1.8655,-1.1838;-2.3879,3.2592,-.399;-3.2675,2.0562,.5656; 0.9417263 0.3018935 0.2459379 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= 689 RedAO= T EigKep= 1.44D-06 NBF= 689 NBsUse= 689 1.00D-06 EigRej= -1.00D+00 NBFU= 689 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= 767 767 767 767 767 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -3185.15290170929 -3185.19326031156 -0.040358602267 -3185.19320496506 0.000055346494 -3185.19344273988 -0.000237774812 -3185.19348699014 -0.000044250268 -3185.19348952993 -0.000002539784 -3185.19348979412 -0.000000264192 -3185.19348981627 -0.000000022150 -3185.19348981863 -0.000000002359 -3185.19348981865 -0.000000000025 -3185.19348981874 -0.000000000087 -3185.19348982 11 3.179303560761e+03 -1.010746843695e+04 2.477859205227e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773652783 LenY= 3773051383 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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3.86109 3.87933 3.90041 3.91068 3.94301 3.95249 3.96973 3.97792 3.99405 4.03878 4.05004 4.05362 4.07117 4.08377 4.09825 4.11474 4.12681 4.13898 4.16797 4.18553 4.19748 4.21772 4.23200 4.24780 4.26661 4.29574 4.30555 4.32463 4.33158 4.34425 4.34561 4.34638 4.36076 4.36819 4.37144 4.38321 4.38851 4.40599 4.41573 4.45488 4.46419 4.48476 4.50373 4.51270 4.53641 4.56296 4.56902 4.57984 4.58848 4.60820 4.63519 4.65082 4.65188 4.66761 4.67361 4.69866 4.70607 4.71879 4.72799 4.74267 4.80235 4.80456 4.82484 4.84149 4.84564 4.86360 4.91273 4.91649 4.94668 5.02733 5.03938 5.08303 5.11220 5.12495 5.16408 5.18879 5.24677 5.31374 5.34210 5.37898 5.38573 5.45780 5.46944 5.53918 5.56071 5.58139 5.59699 5.61919 5.64767 5.67324 5.67984 5.75775 5.76156 5.77280 5.78199 5.79268 5.80519 5.81917 5.84451 5.85428 5.88253 5.90086 5.93444 5.98190 6.03794 6.25549 6.30481 6.34444 6.56310 6.66591 6.80064 6.96248 7.03834 7.08376 7.11437 7.14458 7.18253 7.20740 7.20966 7.25911 7.27662 7.29191 7.30819 7.35212 7.37870 7.39027 7.39937 7.40729 7.42799 7.50064 7.50415 7.53007 7.58448 7.60655 7.61010 7.67268 7.68107 7.72391 7.74822 7.77022 7.78579 7.82159 7.84782 7.95461 7.96082 8.00707 8.02717 8.05446 8.07224 8.10106 8.14797 8.18323 8.20830 8.26735 8.28432 8.29980 8.43128 8.46841 8.48136 8.53193 8.59713 8.66026 8.70502 8.77866 8.78650 9.00200 9.04361 10.32990 10.53000 10.55205 10.64598 10.78232 10.92163 11.06263 11.33329 11.45588 11.59385 14.40710 14.42387 14.45837 14.48213 14.66256 14.66856 14.83093 14.86611 15.08365 15.10443 24.28697 24.36247 24.38121 24.47699 24.54255 24.57926 25.12163 25.20981 25.60145 36.12812 36.19138 48.27031 50.45162 50.48066 289.80418 290.02773 290.446631021 .14178 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 Br O O N N C C C C C C C C C H H H H H H H H H H H H H -0.139291 -0.874142 -0.865986 -0.561431 -0.979470 -0.470443 0.167317 -0.407075 0.642111 1.338181 -0.632172 0.715267 0.277637 -0.533291 0.184297 0.171602 0.141050 0.155834 0.167391 0.179083 0.164417 0.156262 0.147671 0.286849 0.203473 0.160763 0.204094 -0.00000 -2.6819 5.4792 -0.6489 6.1347 -94.2874 -98.4149 -95.3551 -19.2717 1.7839 -0.5824 1.7317 -2.3958 0.6641 -19.2717 1.7839 -0.5824 -99.8350 21.3804 -0.3850 -70.1551 -19.9232 0.2723 -25.4760 -6.8448 -6.5660 1.6766 -3643.7786 -1130.7711 -344.3065 11.8362 16.7938 -14.4460 -15.8212 -1.2170 -1.9614 -830.8621 -666.4998 -259.3296 -7.9847 9.3041 22.8151 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS25 APULGAR 2022-09-11T00:00:00.000 0 Single Point bromacil CONF5 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3185.1934898 RMSD=9.126e-09 Dipole=0.7135414,-2.3057037,0.0037481 Quadrupole=-3.1212671,2.724756,0.3965111,-14.1809315,0.125887,-0.004026 PG=C01 [X(C9H13Br1N2O2)] 0 2.8418815231 0.5158895477 -0.0408080861 0 0.0610208012 1.8558832233 0.0033140352 0 -2.57238005 -1.9186614908 0.0368823378 0 -1.2991526916 0.0035570566 0.0881266044 0 -0.3182373033 -2.1177002425 0.0271694445 0 -2.5097422362 0.8894286391 0.1280227022 0 -3.2451038589 0.8553213522 -1.2198016105 0 -3.3862216338 0.6112517194 1.3510269183 0 -0.030832528 0.6294443242 0.0271691105 0 -1.4744688039 -1.3666526824 0.0493250749 0 -4.3391259497 1.9215035446 -1.3138223146 0 0.9558413067 -1.6208070062 0.0003478132 0 1.1064376702 -0.26842101 0.002202827 0 2.0689869807 -2.6161250249 -0.0314012263 0 -2.0906791882 1.8851011058 0.2472254783 0 -3.6742820958 -0.1358964762 -1.3821188823 0 -2.506021609 1.0227039352 -2.0099497438 0 -2.7720834529 0.5193262729 2.2501486567 0 -4.0627636048 1.4555981607 1.497498522 0 -3.9828167667 -0.293217401 1.2390746471 0 -5.14740997 1.7367330423 -0.6016871757 0 -3.9357727548 2.9197017465 -1.1147877492 0 -4.7762077377 1.9305327259 -2.3158943609 0 -0.4580552704 -3.1215913195 0.0006093287 0 2.6843311559 -2.4643897477 -0.921132372 0 1.684593654 -3.6358784108 -0.0380323493 0 2.7131269631 -2.4871226042 0.8416146436