Gaussian 16 GINC-BELVIS27 APULGAR Optimization bifenox CONF4 water EM64L-G16RevC.01 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 31 31 87 87 554 (5D, 7F) 6-311+G(d,p) 87 87 C1[X(C14H9Cl2NO5)] C1[X(C14H9Cl2NO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 333.0594999999998 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8041,-.6334,-2.0824;-6.0104,2.2057,-.3172;-1.1527,-.867,.7846;4.0967,-1.9681,1.5251;3.6461,-2.7439,-.5294;4.8688,.0371,-.3545;4.1997,2.0605,-.4449;4.001,.8808,-.2759;2.4158,-.898,.3241;.0808,-.3743,.5242;2.661,.4416,.0269;1.1189,-1.301,.5673;.3316,.9629,.2419;1.6276,1.3652,-.0094;-2.2608,-.1047,.5186;3.4752,-1.9573,.3657;-2.6995,.0652,-.7895;-2.9778,.4461,1.5648;-3.8546,.7805,-1.0565;-4.1391,1.1582,1.3145;-4.5627,1.32,.0055;5.1354,-2.9396,1.7031;.9003,-2.337,.7944;-.4633,1.6958,.2122;1.8198,2.4029,-.2399;-2.6321,.3091,2.5808;-4.1929,.9075,-2.0756;-4.7,1.5825,2.1351;5.9291,-2.804,.9693;4.7424,-3.9533,1.6373;5.5313,-2.7696,2.6995; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4890408/Gau-4619.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4890408/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/bifenox/gaussian/water/CONF4 #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 bifenox CONF4 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 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.7209 1.7275 1.3536 1.371 1.3155 1.4334 1.2039 1.2129 1.2082 1.4423 1.3939 1.3797 1.4987 1.3922 1.3895 1.3864 1.0828 1.38 1.0816 1.0802 1.3901 1.3827 1.3846 1.3851 1.0819 1.3858 1.0813 1.3853 1.0807 1.0894 1.0892 1.0855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 119.7912 117.2222 123.5327 117.8112 118.6547 118.9253 124.1138 116.9424 115.5452 123.6339 120.8181 120.056 118.9583 120.9735 120.0633 120.408 119.5287 119.1449 121.6678 119.1872 120.0691 120.8561 119.0734 120.3678 119.5912 119.9756 125.6495 111.359 122.7937 119.5481 119.927 120.5226 120.1886 119.6273 120.1811 118.6615 120.2315 121.1065 119.1558 119.9836 120.8602 118.9936 119.5119 121.4935 111.094 111.2109 105.7903 109.7563 109.4594 109.4399 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 19 -167.5131 13.0883 75.3738 -107.5679 4.8165 179.8011 59.9768 -62.5933 178.6722 5.1359 -173.6023 -175.2823 5.9795 -177.8924 0.8199 0.4889 179.2012 -0.4999 179.6203 -178.9967 1.1236 83.1824 -101.6654 -98.4068 76.7454 -179.617 0.2638 -0.2001 179.6807 179.9595 -0.1668 0.5913 -179.5349 178.2936 -1.2779 -0.4327 179.9958 -0.2743 179.3048 179.8487 -0.5721 -2.5716 176.867 -179.6186 -0.1799 -176.5427 2.8317 0.5273 179.9017 179.3408 -0.4008 -0.0957 -179.8373 -0.5906 179.6513 -179.9615 0.2804 -179.6196 0.027 0.1196 179.7662 179.9597 0.315 -0.2844 -179.9292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 554 A 898 576 1982.7159355741 31 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= 554 RedAO= T EigKep= 1.23D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.63D-07 NBFU= 551 Berny optimization. local minimum Step number 21 out of a maximum of 157 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00078 0.00400 0.00829 0.01227 0.01718 0.01946 0.02196 0.02225 0.02242 0.02259 0.02264 0.02279 0.02281 0.02284 0.02285 0.02292 0.02301 0.02307 0.02314 0.02329 0.02644 0.02802 0.03428 0.04787 0.06328 0.10304 0.10766 0.10861 0.14125 0.14713 0.15981 0.15996 0.16005 0.16015 0.16058 0.16122 0.16284 0.19763 0.20597 0.22475 0.22803 0.23700 0.23980 0.24602 0.24703 0.24940 0.24955 0.24994 0.25010 0.25124 0.25372 0.25827 0.26520 0.29251 0.30539 0.31564 0.33176 0.34892 0.34936 0.35363 0.35648 0.35765 0.35854 0.35893 0.35918 0.36064 0.36402 0.36992 0.39967 0.43763 0.43906 0.44246 0.46020 0.47309 0.47560 0.48082 0.48176 0.48230 0.48846 0.50613 0.51990 0.52544 0.55800 0.60476 0.96786 0.99979 1.03022 -1.78832837e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.30923 3.32749 2.58842 2.62984 2.51433 2.74755 2.29341 2.33059 2.32672 2.74623 2.65388 2.61554 2.83935 2.64290 2.63771 2.63262 2.04587 2.61790 2.04347 2.04292 2.63724 2.62332 2.62846 2.62847 2.04611 2.62774 2.04357 2.62877 2.04430 2.06062 2.05965 2.05371 2.08161 2.03285 2.14677 2.06414 2.07222 2.07294 2.16340 2.04666 2.01156 2.15684 2.11477 2.10272 2.06532 2.11433 2.09338 2.10571 2.08400 2.07678 2.11253 2.09384 2.09414 2.09108 2.09773 2.10345 2.08035 2.09797 2.18116 1.94892 2.15096 2.09401 2.08748 2.10168 2.09781 2.07447 2.11090 2.06627 2.10210 2.11482 2.07290 2.10267 2.10761 2.07087 2.08257 2.12974 1.91226 1.91937 1.83522 1.92831 1.93346 1.93312 -3.08565 0.06203 1.48514 -1.71347 0.09412 -3.11612 1.05073 -1.07197 3.12936 0.28129 -2.81769 -2.87137 0.31284 -3.09019 0.00758 0.07235 -3.11307 -0.00547 -3.13209 3.11658 -0.01004 1.23417 -1.97468 -1.88677 1.18757 -3.13540 -0.00859 0.00026 3.12707 3.13817 -0.01261 0.00302 3.13543 3.09432 -0.02398 -0.00436 -3.12266 -0.00096 3.11725 -3.13347 -0.01526 -0.06050 3.08616 3.13869 0.00216 -3.08597 0.05732 -0.00121 -3.14110 -3.13773 0.00507 -0.00118 -3.14157 -0.00067 -3.14134 3.13918 -0.00148 -3.14070 -0.00074 -0.00032 3.13964 -3.14157 0.00167 -0.00090 -3.14085 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00003 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00013 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2.04357 2.62877 2.04429 2.06062 2.05965 2.05371 2.08160 2.03285 2.14677 2.06414 2.07222 2.07292 2.16342 2.04666 2.01155 2.15684 2.11478 2.10272 2.06532 2.11434 2.09338 2.10572 2.08399 2.07678 2.11252 2.09385 2.09414 2.09108 2.09773 2.10345 2.08035 2.09797 2.18115 1.94895 2.15093 2.09401 2.08747 2.10170 2.09781 2.07447 2.11090 2.06625 2.10211 2.11482 2.07290 2.10268 2.10761 2.07087 2.08257 2.12975 1.91227 1.91937 1.83523 1.92830 1.93345 1.93311 -3.08582 0.06186 1.48527 -1.71333 0.09412 -3.11612 1.05068 -1.07202 3.12931 0.28135 -2.81768 -2.87130 0.31285 -3.09026 0.00756 0.07221 -3.11316 -0.00544 -3.13208 3.11667 -0.00996 1.23427 -1.97458 -1.88674 1.18760 -3.13543 -0.00860 0.00024 3.12707 3.13818 -0.01259 0.00301 3.13543 3.09436 -0.02395 -0.00437 -3.12268 -0.00094 3.11728 -3.13346 -0.01525 -0.06050 3.08615 3.13867 0.00214 -3.08597 0.05731 -0.00120 -3.14110 -3.13772 0.00507 -0.00117 -3.14156 -0.00067 -3.14135 3.13920 -0.00148 -3.14070 -0.00073 -0.00032 3.13965 -3.14157 0.00165 -0.00090 -3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000454 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.630533e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.7512 1.7608 1.3697 1.3917 1.3305 1.4539 1.2136 1.2333 1.2312 1.4532 1.4044 1.3841 1.5025 1.3986 1.3958 1.3931 1.0826 1.3853 1.0814 1.0811 1.3956 1.3882 1.3909 1.3909 1.0828 1.3905 1.0814 1.3911 1.0818 1.0904 1.0899 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 119.2676 116.4739 123.0007 118.2666 118.7295 118.7707 123.9538 117.2652 115.2536 123.5778 121.1677 120.4772 118.3344 121.1423 119.9416 120.6485 119.4043 118.9908 121.0389 119.9682 119.9855 119.8101 120.1909 120.5191 119.1951 120.2048 124.9712 111.6651 123.2408 119.978 119.6037 120.4176 120.1958 118.8586 120.9455 118.3883 120.4412 121.1704 118.7684 120.4743 120.7573 118.6521 119.3227 122.0251 109.5645 109.9719 105.1502 110.4842 110.7789 110.7596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 -176.7949 3.5542 85.0921 -98.1745 5.3926 -178.5406 60.2026 -61.4191 179.2991 16.1165 -161.4419 -164.5173 17.9244 -177.0546 0.4343 4.1454 -178.3656 -0.3134 -179.4555 178.5668 -0.5753 70.7126 -113.1407 -108.104 68.0426 -179.645 -0.4922 0.015 179.1679 179.8039 -0.7223 0.1729 179.6468 177.2913 -1.3741 -0.2501 -178.9155 -0.055 178.6053 -179.5346 -0.8743 -3.4661 176.8241 179.8336 0.1238 -176.8132 3.2843 -0.0694 -179.9718 -179.7787 0.2902 -0.0678 -179.9989 -0.0384 -179.9854 179.862 -0.085 -179.9489 -0.0423 -0.0183 179.8882 -179.9985 0.0955 -0.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0342450309 PCM SMD-Coulomb. 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4.614158 3.433652 5.524214 0.000000 2.865352 2.862502 4.567883 9.746814 9.145523 9.494427 8.926649 8.635090 7.486931 5.279572 7.401717 6.514772 5.179312 6.352770 3.399974 8.825800 2.151345 3.879593 1.081412 3.413900 2.158634 11.088114 6.868802 4.445883 6.620668 4.962114 0.000000 5.622814 2.871241 4.546779 9.362895 9.686202 9.908206 9.085118 8.903914 7.641315 5.365815 7.605618 6.613103 5.330146 6.559182 3.391764 8.960667 3.871659 2.152018 3.411390 1.081795 2.155132 10.715509 6.914965 4.594570 6.871984 2.496342 4.305628 0.000000 8.996075 13.089257 7.411438 2.089209 2.717463 3.279073 5.196366 4.237802 4.039944 6.376922 4.642177 5.095634 6.780387 6.023902 8.703979 2.660226 9.467028 9.425955 10.800370 10.763349 11.368137 1.090431 5.139739 7.848254 6.657769 9.047791 11.471766 11.415927 0.000000 8.734436 12.675516 6.829720 2.093890 2.676229 4.472019 6.227433 5.163194 4.067141 6.052946 5.077378 4.696996 6.777146 6.354517 8.191254 2.674646 9.077039 8.839683 10.431517 10.222976 10.924729 1.089918 4.398732 7.839278 7.181218 8.371020 11.174882 10.834715 1.791306 0.000000 9.482898 12.988761 7.396765 2.030009 3.742625 4.158397 5.581268 4.764037 4.373014 6.450957 4.984342 5.253780 6.884198 6.235864 8.661824 3.232875 9.637362 9.141024 10.924818 10.485140 11.284498 1.086774 5.255155 7.905736 6.883642 8.575250 11.721475 10.993962 1.791910 1.791279 0.000000 C14H9Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0555,-.927,2.2747;6.4353,.7374,-.4666;.8772,-1.2711,-.4576;-4.5961,-.7696,-1.1422;-4.2297,-1.7816,.8417;-4.6517,1.3778,.7403;-3.5284,3.1463,.1914;-3.6178,1.9294,.356;-2.5805,-.2887,-.042;-.186,-.4287,-.2672;-2.4505,1.1023,.1007;-1.4385,-1.0495,-.2229;-.0602,.9547,-.1314;-1.2016,1.7178,.0536;2.1678,-.7505,-.448;-3.8967,-1.0134,-.0368;2.8525,-.5757,.7555;2.7939,-.4702,-1.6548;4.1657,-.1174,.7584;4.1071,-.0121,-1.6718;4.7725,.1581,-.4621;-5.9057,-1.3947,-1.2317;-1.5043,-2.1232,-.3449;.9097,1.4319,-.1604;-1.1247,2.7883,.1835;2.2421,-.6132,-2.5754;4.6967,.0182,1.6907;4.5993,.208,-2.6097;-6.5309,-1.0525,-.4064;-5.8028,-2.4795,-1.2078;-6.3122,-1.0673,-2.1849; 0.5683674 0.0968210 0.0938693 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= 560 560 560 560 560 MxSgAt= 31 MxSgA2= 31. 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= 554 RedAO= T EigKep= 1.06D-06 NBF= 554 NBsUse= 552 1.00D-06 EigRej= 8.85D-07 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 2.23963778e+00 -1.00803510e+00 -2.06054798e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 17 17 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006453674 -0.005706296 -0.012727854 -0.012700255 0.007944574 -0.002975926 -0.000059292 -0.011590111 0.006341040 0.001281463 0.004079678 0.010013079 0.003861142 -0.011977787 -0.011986022 0.023765838 -0.019790713 -0.002783925 0.006776267 0.032451826 -0.004602272 -0.018989175 -0.007269790 0.004525301 -0.001111770 -0.003783506 -0.000238161 0.006379740 0.000786820 -0.000675295 -0.002518665 0.000339427 0.000768835 0.000200229 -0.005006962 0.001858670 -0.002407692 0.005889732 -0.000423040 -0.002689303 0.005664833 -0.000709222 -0.005799565 0.005313812 0.000353680 -0.008274999 0.009002883 0.001249732 -0.004223306 0.002392957 0.003942626 0.000029327 -0.000894861 0.005096733 -0.001801535 0.001002194 -0.004731951 -0.001534762 0.001770570 0.004892348 0.006455257 -0.004039367 0.001035912 0.009468048 -0.007854272 0.003814385 -0.000614025 0.000074104 -0.000082614 -0.001208856 -0.001143091 0.000133411 0.002023696 0.000001990 -0.000327291 0.001521702 -0.000629907 0.000069236 -0.000207282 -0.000019430 -0.000264282 -0.000823519 0.000556997 0.000341055 -0.000668672 0.001629507 -0.002244687 -0.002323685 -0.000318784 -0.001188615 -0.000260027 0.001122975 0.001525113 0.032451826 0.006836396 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1890.43713256540 -1890.43713912314 -0.000006557739 -1890.43713914690 -0.000000023760 -1890.43713917839 -0.000000031484 -1890.43713918358 -0.000000005189 -1890.43713918407 -0.000000000492 -1890.43713918421 -0.000000000139 -1890.43713918412 0.000000000087 -1890.43713918409 0.000000000032 -1890.43713918413 -0.000000000039 -1890.43713918 10 1.884557084119e+03 -8.372582883606e+03 2.637798262574e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194800 LenY= 3773862448 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) PT126686.300S 2023-03-17T14:47:09.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.218688 0.335257 0.006952 0.043497 -0.278875 -0.090474 -0.050801 -0.123054 0.587730 -0.434833 -0.976811 0.177359 -0.347043 0.167029 -1.501933 0.281490 0.908428 -0.198602 -0.439576 -0.516100 0.712381 -0.207768 0.185837 0.216204 0.193726 0.182113 0.207551 0.194827 0.181489 0.185566 0.179752 -0.00000 -101.57212 -101.56608 -19.19708 -19.18855 -19.17939 -19.17845 -19.13711 -14.57393 -10.33334 -10.27753 -10.26431 -10.26063 -10.25568 -10.25352 -10.23376 -10.22290 -10.21445 -10.20783 -10.20662 -10.20269 -10.20186 -10.20109 -9.48675 -9.48064 -7.25147 -7.24522 -7.24158 -7.24108 -7.23552 -7.23512 -1.25427 -1.13142 -1.11609 -1.07854 -1.04496 -0.92350 -0.91070 -0.88758 -0.84741 -0.82705 -0.80611 -0.77256 -0.76168 -0.74227 -0.71159 -0.66519 -0.64659 -0.63832 -0.62112 -0.59649 -0.57783 -0.56903 -0.56022 -0.54869 -0.52500 -0.52187 -0.51897 -0.50882 -0.50339 -0.48932 -0.47365 -0.46689 -0.45505 -0.45319 -0.44051 -0.43716 -0.43476 -0.41781 -0.41094 -0.40695 -0.39635 -0.38872 -0.37548 -0.37177 -0.36795 -0.34410 -0.34360 -0.33667 -0.33470 -0.32829 -0.32663 -0.32303 -0.31575 -0.28746 -0.27605 -0.26887 -0.26090 -0.11590 -0.05238 -0.04028 -0.03833 -0.02377 -0.01490 -0.00466 0.00278 0.01014 0.01476 0.02439 0.02660 0.03213 0.03586 0.04146 0.04378 0.04662 0.05606 0.05880 0.05986 0.06125 0.06725 0.07514 0.07879 0.08435 0.08687 0.09141 0.09488 0.09829 0.10197 0.10440 0.10714 0.11024 0.11483 0.11672 0.12130 0.12372 0.12722 0.12962 0.13248 0.13528 0.13877 0.14534 0.14723 0.15216 0.15442 0.15971 0.16240 0.16464 0.16791 0.17076 0.17368 0.17756 0.18174 0.18373 0.18808 0.19155 0.19234 0.19721 0.19895 0.20052 0.20499 0.20651 0.20866 0.21158 0.21617 0.21780 0.22202 0.22320 0.22661 0.22979 0.23270 0.23959 0.24282 0.24425 0.24567 0.24879 0.25463 0.25626 0.25979 0.26453 0.26922 0.27098 0.27636 0.27682 0.28343 0.28481 0.28784 0.29052 0.29523 0.29651 0.30010 0.30118 0.30547 0.30994 0.31679 0.31767 0.32315 0.33005 0.33282 0.33516 0.34373 0.34765 0.35136 0.35723 0.36203 0.36359 0.37149 0.37664 0.38221 0.38705 0.39281 0.39633 0.40861 0.41896 0.42224 0.43376 0.43482 0.44094 0.44804 0.45473 0.45898 0.46681 0.47221 0.47746 0.48319 0.49037 0.49730 0.50060 0.50643 0.51485 0.52443 0.53099 0.53572 0.54545 0.55081 0.55956 0.56146 0.56704 0.57408 0.58160 0.59157 0.59889 0.60070 0.61284 0.61795 0.62305 0.63256 0.64063 0.64466 0.65141 0.65531 0.65996 0.66546 0.66799 0.67230 0.68120 0.68407 0.69220 0.69844 0.70314 0.70828 0.71045 0.71594 0.71997 0.72427 0.73279 0.74202 0.76971 0.77493 0.78587 0.80380 0.81598 0.82926 0.83354 0.83498 0.84126 0.84357 0.85467 0.85600 0.86004 0.86491 0.86953 0.87377 0.88059 0.89440 0.89771 0.90143 0.91667 0.92528 0.92743 0.93802 0.94080 0.94769 0.95397 0.96280 0.96648 0.97649 0.98246 0.98741 1.00068 1.00604 1.01374 1.02028 1.03554 1.04270 1.05479 1.06184 1.06623 1.07421 1.08774 1.09389 1.09768 1.10186 1.10615 1.13831 1.13954 1.15430 1.17268 1.18473 1.18792 1.19864 1.20482 1.20635 1.21613 1.23681 1.24027 1.24918 1.25782 1.25951 1.26648 1.27610 1.30147 1.30824 1.31517 1.33004 1.33788 1.35106 1.37149 1.37724 1.38628 1.40077 1.43743 1.44812 1.45751 1.48028 1.48362 1.49652 1.50279 1.52330 1.53003 1.54792 1.55414 1.56028 1.56250 1.56695 1.58452 1.59946 1.60495 1.61063 1.61946 1.63274 1.63725 1.67558 1.67762 1.68659 1.68916 1.69803 1.70475 1.72214 1.72365 1.73342 1.74105 1.76205 1.77177 1.78629 1.80575 1.82065 1.84323 1.85101 1.85789 1.87426 1.88931 1.90293 1.90929 1.92054 1.92928 1.93801 1.94914 1.95409 1.96153 1.96195 1.99542 2.00120 2.00723 2.02040 2.02419 2.05080 2.05432 2.06438 2.07868 2.09435 2.11286 2.12368 2.15236 2.15599 2.16440 2.18839 2.20776 2.22287 2.23911 2.24957 2.27335 2.28838 2.30317 2.31106 2.32526 2.33529 2.36422 2.40478 2.42005 2.43246 2.43709 2.46903 2.48439 2.50096 2.51431 2.51560 2.53008 2.55142 2.55842 2.56771 2.59351 2.60778 2.62767 2.66035 2.66640 2.67848 2.68511 2.70132 2.70720 2.71913 2.72641 2.74273 2.75307 2.75771 2.76524 2.78347 2.78939 2.79107 2.79980 2.80618 2.81289 2.82815 2.83174 2.83834 2.84789 2.85930 2.86563 2.86987 2.87983 2.89391 2.91935 2.93392 2.96353 2.99884 3.01793 3.03099 3.05974 3.06753 3.07217 3.09082 3.09898 3.12031 3.13698 3.15772 3.17769 3.20196 3.21949 3.23559 3.24734 3.27216 3.29968 3.31921 3.32423 3.33735 3.34247 3.35189 3.39170 3.44243 3.46202 3.51798 3.53693 3.55405 3.57237 3.60120 3.63216 3.63778 3.65021 3.72561 3.76556 3.78846 3.79339 3.82784 3.83913 3.84678 3.88512 4.02591 4.05987 4.07138 4.10917 4.11603 4.14442 4.17242 4.21005 4.27799 4.52117 4.72966 4.81649 4.83917 4.97180 5.00459 5.06588 5.08600 5.11625 5.12992 5.19699 5.20730 5.36411 5.42159 5.59240 5.71465 5.84319 5.88632 6.22725 9.76792 9.80880 23.48718 23.58126 23.81929 23.86606 23.90134 23.91591 23.92175 23.93590 24.01219 24.01859 24.05849 24.09170 24.14932 24.16172 25.82580 25.90519 26.10530 26.29143 26.59160 26.73132 35.39212 49.87304 49.89659 49.96148 49.97803 49.98179 215.75879 215.80848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.236552 0.336234 -0.004388 0.002117 -0.299477 -0.087588 -0.047445 -0.136100 0.976894 -0.496753 -1.242606 0.126549 -0.197951 0.061707 -1.399580 0.272668 1.279510 -0.181756 -1.061027 -0.579993 0.891234 -0.213791 0.190044 0.221423 0.197841 0.188206 0.213480 0.198504 0.184587 0.187409 0.183496 -0.00000 2.25870219e+00 -5.23634547e-01 -2.10960365e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7410 -1.3309 -5.3621 7.9676 -156.2788 -151.0054 -134.7924 16.2934 14.0938 6.4167 -8.9199 -3.6465 12.5665 16.2934 14.0938 6.4167 -69.4721 -27.3387 -16.2674 29.8655 -89.6083 -99.8689 16.0679 2.0139 -11.8878 -20.6769 -11802.6719 -1504.3601 -946.6978 457.5474 599.2208 164.5336 22.5147 -19.0261 10.3741 -2442.7301 -2012.6208 -410.3878 114.7022 79.6032 1.6224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1890.4371392 4.073E-9 6.029E-6 -13.5216947,1.9412617,11.580433,-8.2504463,8.2720839,-7.1941093 C01 [X(C14H9Cl2N1O5)] -2.4318726 0.2704589 1.9593887 -0.000004077 -0.000010327 0.000003942 -0.000000276 -0.000000152 0.000000858 -0.000006328 -0.000001355 0.000004934 0.000004164 -0.000001786 0.000001631 -0.000004272 0.000003053 0.000010523 -0.000011751 0.000005402 -0.000004858 -0.000003992 -0.000021176 -0.000015267 0.000012212 0.000005604 -0.000009213 0.000016067 0.000000544 0.000000350 0.000008051 0.000003160 -0.000000480 -0.000003832 -0.000005685 -0.000009865 -0.000009537 0.000001199 0.000004960 -0.000000745 -0.000002767 -0.000004473 -0.000001819 -0.000001304 -0.000007588 0.000001603 -0.000001779 -0.000001824 -0.000002090 -0.000002131 -0.000005184 -0.000002042 -0.000001409 0.000015071 0.000002098 0.000006256 0.000005012 -0.000003430 -0.000003976 -0.000003264 0.000000618 0.000006558 0.000000477 0.000002699 -0.000002389 0.000004763 -0.000002059 0.000009088 -0.000000147 -0.000000632 0.000001188 0.000008581 -0.000000636 -0.000001382 -0.000004512 -0.000000202 -0.000003633 -0.000011230 0.000003245 0.000008002 0.000003160 -0.000003583 -0.000007228 0.000004747 0.000003673 0.000007900 0.000000602 0.000000396 -0.000000370 0.000001165 0.000002133 0.000004230 0.000007019 0.000004342 0.000006665 0.000000112 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0939,-.5792,-2.3225;-6.0174,2.4045,-.0485;-1.2066,-.9823,.5098;4.154,-1.8743,1.5799;3.6433,-2.9226,-.3526;4.8875,.0125,-.4351;4.2483,2.0541,-.0968;4.0186,.8467,-.1705;2.4057,-.9794,.2968;.052,-.4675,.3451;2.6602,.3794,.0497;1.0936,-1.396,.4404;.3082,.8835,.1058;1.6205,1.3021,-.0422;-2.3085,-.1449,.3648;3.4785,-2.0211,.443;-2.8526,.0984,-.8971;-2.9041,.3928,1.4976;-3.9933,.8826,-1.0329;-4.046,1.1786,1.3816;-4.5723,1.4118,.1152;5.2418,-2.8105,1.8129;.8631,-2.4348,.6402;-.499,1.5987,.0269;1.8399,2.34,-.2505;-2.4635,.1905,2.4657;-4.4152,1.0714,-2.0106;-4.5136,1.6,2.2613;5.9813,-2.7165,1.0171;4.8544,-3.8283,1.8554;5.6665,-2.5197,2.7701; Gaussian 16 GINC-BELVIS27 APULGAR Optimization bifenox CONF4 water EM64L-G16RevC.01 87 C1[X(C14H9Cl2NO5)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0939,-.5792,-2.3225;-6.0174,2.4045,-.0485;-1.2066,-.9823,.5098;4.154,-1.8743,1.5799;3.6433,-2.9226,-.3526;4.8875,.0125,-.4351;4.2483,2.0541,-.0968;4.0186,.8467,-.1705;2.4057,-.9794,.2968;.052,-.4675,.3451;2.6602,.3794,.0497;1.0936,-1.396,.4404;.3082,.8835,.1058;1.6205,1.3021,-.0422;-2.3085,-.1449,.3648;3.4785,-2.0211,.443;-2.8526,.0984,-.8971;-2.9041,.3928,1.4976;-3.9933,.8826,-1.0329;-4.046,1.1786,1.3816;-4.5723,1.4118,.1152;5.2418,-2.8105,1.8129;.8631,-2.4348,.6402;-.499,1.5987,.0269;1.8399,2.34,-.2505;-2.4635,.1905,2.4657;-4.4152,1.0714,-2.0106;-4.5136,1.6,2.2613;5.9813,-2.7165,1.0171;4.8544,-3.8283,1.8554;5.6665,-2.5197,2.7701; Optimization bifenox CONF4 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 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/14_herbicides/bifenox/gaussian/water/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.7512 1.7608 1.3697 1.3917 1.3305 1.4539 1.2136 1.2333 1.2312 1.4532 1.4044 1.3841 1.5025 1.3986 1.3958 1.3931 1.0826 1.3853 1.0814 1.0811 1.3956 1.3882 1.3909 1.3909 1.0828 1.3905 1.0814 1.3911 1.0818 1.0904 1.0899 1.0868 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 119.2676 116.4739 123.0007 118.2666 118.7295 118.7707 123.9538 117.2652 115.2536 123.5778 121.1677 120.4772 118.3344 121.1423 119.9416 120.6485 119.4043 118.9908 121.0389 119.9682 119.9855 119.8101 120.1909 120.5191 119.1951 120.2048 124.9712 111.6651 123.2408 119.978 119.6037 120.4176 120.1958 118.8586 120.9455 118.3883 120.4412 121.1704 118.7684 120.4743 120.7573 118.6521 119.3227 122.0251 109.5645 109.9719 105.1502 110.4842 110.7789 110.7596 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 19 -176.7949 3.5542 85.0921 -98.1745 5.3926 -178.5406 60.2026 -61.4191 179.2991 16.1165 -161.4419 -164.5173 17.9244 -177.0546 0.4343 4.1454 -178.3656 -0.3134 -179.4555 178.5668 -0.5753 70.7126 -113.1407 -108.104 68.0426 -179.645 -0.4922 0.015 179.1679 179.8039 -0.7223 0.1729 179.6468 177.2913 -1.3741 -0.2501 -178.9155 -0.055 178.6053 -179.5346 -0.8743 -3.4661 176.8241 179.8336 0.1238 -176.8132 3.2843 -0.0694 -179.9718 -179.7787 0.2902 -0.0678 -179.9989 -0.0384 -179.9854 179.862 -0.085 -179.9489 -0.0423 -0.0183 179.8882 -179.9985 0.0955 -0.0517 -179.9576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00075 0.00318 0.00354 0.00674 0.01375 0.01637 0.01684 0.01726 0.01813 0.01846 0.01907 0.01974 0.02042 0.02120 0.02317 0.02392 0.02557 0.02635 0.02773 0.02880 0.03020 0.03087 0.03277 0.03374 0.06871 0.08113 0.08213 0.10873 0.11196 0.11294 0.11569 0.11600 0.12099 0.12169 0.12355 0.15394 0.15550 0.16351 0.17085 0.17249 0.17755 0.18392 0.18544 0.18657 0.18762 0.19272 0.20233 0.20731 0.22643 0.23056 0.23346 0.23451 0.23768 0.25117 0.25685 0.26182 0.30524 0.31554 0.31921 0.33585 0.33931 0.34124 0.34794 0.35736 0.36149 0.36174 0.36351 0.36381 0.36476 0.36822 0.37776 0.39518 0.41639 0.42196 0.43446 0.44674 0.44793 0.46756 0.46852 0.47226 0.49638 0.50812 0.51323 0.51855 0.52256 0.73052 0.80917 Angle between quadratic step and forces= 76.99 degrees. 1 2 0.00020683 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 3.30923 3.32749 2.58842 2.62984 2.51433 2.74755 2.29341 2.33059 2.32672 2.74623 2.65388 2.61554 2.83935 2.64290 2.63771 2.63262 2.04587 2.61790 2.04347 2.04292 2.63724 2.62332 2.62846 2.62847 2.04611 2.62774 2.04357 2.62877 2.04430 2.06062 2.05965 2.05371 2.08161 2.03285 2.14677 2.06414 2.07222 2.07294 2.16340 2.04666 2.01156 2.15684 2.11477 2.10272 2.06532 2.11433 2.09338 2.10571 2.08400 2.07678 2.11253 2.09384 2.09414 2.09108 2.09773 2.10345 2.08035 2.09797 2.18116 1.94892 2.15096 2.09401 2.08748 2.10168 2.09781 2.07447 2.11090 2.06627 2.10210 2.11482 2.07290 2.10267 2.10761 2.07087 2.08257 2.12974 1.91226 1.91937 1.83522 1.92831 1.93346 1.93312 -3.08565 0.06203 1.48514 -1.71347 0.09412 -3.11612 1.05073 -1.07197 3.12936 0.28129 -2.81769 -2.87137 0.31284 -3.09019 0.00758 0.07235 -3.11307 -0.00547 -3.13209 3.11658 -0.01004 1.23417 -1.97468 -1.88677 1.18757 -3.13540 -0.00859 0.00026 3.12707 3.13817 -0.01261 0.00302 3.13543 3.09432 -0.02398 -0.00436 -3.12266 -0.00096 3.11725 -3.13347 -0.01526 -0.06050 3.08616 3.13869 0.00216 -3.08597 0.05732 -0.00121 -3.14110 -3.13773 0.00507 -0.00118 -3.14157 -0.00067 -3.14134 3.13918 -0.00148 -3.14070 -0.00074 -0.00032 3.13964 -3.14157 0.00167 -0.00090 -3.14085 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00028 -0.00030 0.00023 0.00024 0.00002 0.00001 -0.00023 -0.00023 -0.00023 0.00009 -0.00001 0.00009 0.00000 -0.00011 -0.00001 -0.00018 -0.00009 0.00002 0.00002 0.00010 0.00009 0.00013 0.00012 0.00005 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00008 0.00007 -0.00001 -0.00003 0.00003 0.00004 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00028 -0.00030 0.00023 0.00024 0.00002 0.00001 -0.00023 -0.00023 -0.00023 0.00009 -0.00001 0.00009 0.00000 -0.00011 -0.00001 -0.00018 -0.00009 0.00002 0.00002 0.00010 0.00009 0.00013 0.00012 0.00005 0.00005 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00003 -0.00001 0.00002 0.00008 0.00007 -0.00001 -0.00003 0.00003 0.00004 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00000 3.30924 3.32750 2.58844 2.62983 2.51433 2.74753 2.29340 2.33057 2.32669 2.74624 2.65387 2.61556 2.83933 2.64289 2.63771 2.63262 2.04587 2.61790 2.04347 2.04292 2.63722 2.62333 2.62846 2.62847 2.04611 2.62774 2.04357 2.62877 2.04429 2.06061 2.05965 2.05371 2.08160 2.03285 2.14678 2.06413 2.07222 2.07292 2.16343 2.04666 2.01155 2.15683 2.11478 2.10271 2.06532 2.11435 2.09338 2.10571 2.08399 2.07677 2.11253 2.09385 2.09414 2.09108 2.09773 2.10345 2.08036 2.09796 2.18115 1.94895 2.15093 2.09400 2.08747 2.10171 2.09781 2.07448 2.11090 2.06624 2.10211 2.11483 2.07290 2.10267 2.10761 2.07087 2.08257 2.12975 1.91228 1.91937 1.83523 1.92830 1.93345 1.93311 -3.08594 0.06173 1.48536 -1.71323 0.09414 -3.11611 1.05050 -1.07220 3.12913 0.28137 -2.81770 -2.87127 0.31284 -3.09029 0.00757 0.07217 -3.11316 -0.00544 -3.13207 3.11668 -0.00995 1.23429 -1.97456 -1.88672 1.18761 -3.13542 -0.00862 0.00025 3.12706 3.13817 -0.01257 0.00300 3.13544 3.09440 -0.02391 -0.00438 -3.12269 -0.00093 3.11729 -3.13347 -0.01525 -0.06049 3.08616 3.13867 0.00214 -3.08598 0.05731 -0.00120 -3.14110 -3.13773 0.00506 -0.00118 -3.14158 -0.00067 -3.14135 3.13920 -0.00148 -3.14069 -0.00073 -0.00031 3.13966 -3.14158 0.00165 -0.00090 -3.14086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.000761 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.755221e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 6 7 8 9 9 9 10 10 11 12 13 13 14 15 15 17 18 18 19 19 20 20 22 22 22 17 21 10 15 16 22 16 8 8 11 11 12 16 12 13 14 23 14 24 25 17 18 19 20 26 21 27 21 28 29 30 31 1.7512 1.7608 1.3697 1.3917 1.3305 1.4539 1.2136 1.2333 1.2312 1.4532 1.4044 1.3841 1.5025 1.3986 1.3958 1.3931 1.0826 1.3853 1.0814 1.0811 1.3956 1.3882 1.3909 1.3909 1.0828 1.3905 1.0814 1.3911 1.0818 1.0904 1.0899 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 10 16 6 6 7 11 11 12 3 3 12 8 8 9 9 9 10 10 10 14 11 11 13 3 3 17 4 4 5 1 1 15 15 15 20 17 17 21 18 18 21 2 2 19 4 4 4 29 29 30 3 4 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 15 22 7 11 11 12 16 16 12 13 13 9 14 14 10 23 23 14 24 24 13 25 25 17 18 18 5 9 9 15 19 19 20 26 26 21 27 27 21 28 28 19 20 20 29 30 31 30 31 31 119.2676 116.4739 123.0007 118.2666 118.7295 118.7707 123.9538 117.2652 115.2536 123.5778 121.1677 120.4772 118.3344 121.1423 119.9416 120.6485 119.4043 118.9908 121.0389 119.9682 119.9855 119.8101 120.1909 120.5191 119.1951 120.2048 124.9712 111.6651 123.2408 119.978 119.6037 120.4176 120.1958 118.8586 120.9455 118.3883 120.4412 121.1704 118.7684 120.4743 120.7573 118.6521 119.3227 122.0251 109.5645 109.9719 105.1502 110.4842 110.7789 110.7596 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 15 15 10 10 22 22 16 16 16 6 6 7 7 12 12 16 16 11 11 16 16 11 11 12 12 3 3 13 13 3 3 12 12 8 8 9 9 10 10 24 24 3 3 18 18 3 3 17 17 1 1 15 15 15 15 26 26 17 17 27 27 18 18 28 3 3 3 3 4 4 4 4 4 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 10 10 15 15 16 16 22 22 22 11 11 11 11 11 11 11 11 12 12 12 12 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 13 17 18 5 9 29 30 31 9 14 9 14 8 14 8 14 10 23 10 23 4 5 4 5 9 23 9 23 14 24 14 24 13 25 13 25 11 25 11 25 1 19 1 19 20 26 20 26 21 27 21 27 21 28 21 28 2 20 2 20 2 19 2 -176.7949 3.5542 85.0921 -98.1745 5.3926 -178.5406 60.2026 -61.4191 179.2991 16.1165 -161.4419 -164.5173 17.9244 -177.0546 0.4343 4.1454 -178.3656 -0.3134 -179.4555 178.5668 -0.5753 70.7126 -113.1407 -108.104 68.0426 -179.645 -0.4922 0.015 179.1679 179.8039 -0.7223 0.1729 179.6468 177.2913 -1.3741 -0.2501 -178.9155 -0.055 178.6053 -179.5346 -0.8743 -3.4661 176.8241 179.8336 0.1238 -176.8132 3.2843 -0.0694 -179.9718 -179.7787 0.2902 -0.0678 -179.9989 -0.0384 -179.9854 179.862 -0.085 -179.9489 -0.0423 -0.0183 179.8882 -179.9985 0.0955 -0.0517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 898 576 87 87 1959.8081941923 31 31 31 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 -0.0340222056 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.428406 0.000000 2.995334 5.909886 0.000000 7.479490 11.154303 5.538640 0.000000 6.502904 11.036315 5.294293 2.257038 0.000000 7.256226 11.170902 6.246611 2.856243 3.189007 0.000000 7.218860 10.271868 6.272457 4.272325 5.019876 2.165891 0.000000 6.635261 10.156907 5.577639 3.238253 3.792349 1.233296 1.231248 0.000000 5.221804 9.083978 3.618507 2.346048 2.393649 2.771098 3.571045 2.480814 0.000000 3.425482 6.726207 1.369733 4.508882 4.405845 4.921489 4.915579 4.210284 2.409145 0.000000 5.398921 8.911360 4.125301 3.106812 3.468702 2.308783 2.312580 1.453241 1.404373 2.758139 0.000000 4.296638 8.077718 2.338095 3.300513 3.075767 4.140525 4.705735 3.736072 1.384083 1.398564 2.399801 0.000000 3.715720 6.507799 2.437067 4.956684 5.081279 4.692640 4.115282 3.720762 2.811786 1.395818 2.406043 2.434117 0.000000 4.747230 7.717096 3.676377 4.374887 4.694299 3.534231 2.733842 2.444273 2.436533 2.396216 1.393124 2.791110 1.385335 0.000000 2.730649 4.519519 1.391652 6.799406 6.607170 7.242063 6.931154 6.426641 4.787974 2.382583 5.006259 3.625672 2.823505 4.206749 0.000000 6.385870 10.488124 4.799326 1.330526 1.213622 2.625219 4.182254 2.982018 1.502517 3.763515 2.566495 2.465486 4.312918 3.838159 6.084103 0.000000 1.751168 4.006783 2.420090 7.688932 7.184679 7.754343 7.408640 6.949846 5.498754 3.209394 5.600575 4.426573 3.407778 4.710441 1.395566 6.809643 0.000000 4.024271 4.016224 2.397604 7.413770 7.568618 8.036748 7.513956 7.135260 5.614157 3.287429 5.749644 4.505477 3.535146 4.865187 1.388203 6.904875 2.413301 0.000000 2.721716 2.717023 3.691069 8.989234 8.559225 8.943340 8.376934 8.058216 6.795740 4.481810 6.759783 5.765355 4.449708 5.715973 2.418229 8.150963 1.390919 2.798181 0.000000 4.541027 2.726684 3.673112 8.752102 8.885491 9.190600 8.470407 8.219229 6.888924 4.536243 6.883717 5.824898 4.546868 5.843928 2.409169 8.230240 2.789879 1.390927 2.433163 0.000000 4.006185 1.760833 4.149221 9.438915 9.300685 9.578603 8.846562 8.614196 7.378576 4.996950 7.306161 6.331850 4.909099 6.195817 2.758690 8.758349 2.389018 2.394206 1.390543 1.391087 0.000000 8.711692 12.547165 6.828012 1.453939 2.693971 3.626034 5.319589 4.336509 3.700705 5.880276 4.466427 4.592635 6.395311 5.785209 8.136959 2.368333 9.018051 8.758797 10.345296 10.117371 10.817911 0.000000 4.578748 8.440046 2.531806 3.468012 2.992182 4.831257 5.670331 4.624081 2.148372 2.148219 3.390864 1.082629 3.406527 3.873438 3.921561 2.655259 4.752549 4.787714 6.114662 6.140414 6.679494 4.548575 0.000000 3.578632 5.577462 2.719460 6.010349 6.143686 5.634184 4.770742 4.583974 3.893135 2.161985 3.386421 3.416936 1.081359 2.141284 2.535447 5.394146 2.940030 3.066210 3.721013 3.820039 4.078564 7.455706 4.301173 0.000000 5.318798 7.860179 4.571292 5.144528 5.563984 3.839198 2.430233 2.642525 3.411455 3.381337 2.146371 3.871929 2.143393 1.081067 4.874667 4.710134 5.240400 5.417825 6.063164 6.217388 6.489355 6.508316 4.954358 2.469187 0.000000 4.863790 4.884040 2.604033 6.988512 7.411272 7.904624 7.422116 7.028286 5.457232 3.355238 5.667884 4.389953 3.705673 4.919773 2.133165 6.655057 3.386529 1.082754 3.880718 2.157756 3.385806 8.294762 4.614158 3.433652 5.524214 0.000000 2.865352 2.862502 4.567883 9.746814 9.145523 9.494427 8.926649 8.635090 7.486931 5.279572 7.401717 6.514772 5.179312 6.352770 3.399974 8.825800 2.151345 3.879593 1.081412 3.413900 2.158634 11.088114 6.868802 4.445883 6.620668 4.962114 0.000000 5.622814 2.871241 4.546779 9.362895 9.686202 9.908206 9.085118 8.903914 7.641315 5.365815 7.605618 6.613103 5.330146 6.559182 3.391764 8.960667 3.871659 2.152018 3.411390 1.081795 2.155132 10.715509 6.914965 4.594570 6.871984 2.496342 4.305628 0.000000 8.996075 13.089257 7.411438 2.089209 2.717463 3.279073 5.196366 4.237802 4.039944 6.376922 4.642177 5.095634 6.780387 6.023902 8.703979 2.660226 9.467028 9.425955 10.800370 10.763349 11.368137 1.090431 5.139739 7.848254 6.657769 9.047791 11.471766 11.415927 0.000000 8.734436 12.675516 6.829720 2.093890 2.676229 4.472019 6.227433 5.163194 4.067141 6.052946 5.077378 4.696996 6.777146 6.354517 8.191254 2.674646 9.077039 8.839683 10.431517 10.222976 10.924729 1.089918 4.398732 7.839278 7.181218 8.371020 11.174882 10.834715 1.791306 0.000000 9.482898 12.988761 7.396765 2.030009 3.742625 4.158397 5.581268 4.764037 4.373014 6.450957 4.984342 5.253780 6.884198 6.235864 8.661824 3.232875 9.637362 9.141024 10.924818 10.485140 11.284498 1.086774 5.255155 7.905736 6.883642 8.575250 11.721475 10.993962 1.791910 1.791279 0.000000 C14H9Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0555,-.927,2.2747;6.4353,.7374,-.4666;.8772,-1.2711,-.4576;-4.5961,-.7696,-1.1422;-4.2297,-1.7816,.8417;-4.6517,1.3778,.7403;-3.5284,3.1463,.1914;-3.6178,1.9294,.356;-2.5805,-.2887,-.042;-.186,-.4287,-.2672;-2.4505,1.1023,.1007;-1.4385,-1.0495,-.2229;-.0602,.9547,-.1314;-1.2016,1.7178,.0536;2.1678,-.7505,-.448;-3.8967,-1.0134,-.0368;2.8525,-.5757,.7555;2.7939,-.4702,-1.6548;4.1657,-.1174,.7584;4.1071,-.0121,-1.6718;4.7725,.1581,-.4621;-5.9057,-1.3947,-1.2317;-1.5043,-2.1232,-.3449;.9097,1.4319,-.1604;-1.1247,2.7883,.1835;2.2421,-.6132,-2.5754;4.6967,.0182,1.6907;4.5993,.208,-2.6097;-6.5309,-1.0525,-.4064;-5.8028,-2.4795,-1.2078;-6.3122,-1.0673,-2.1849; 0.5683674 0.0968210 0.0938693 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= 554 RedAO= T EigKep= 1.06D-06 NBF= 554 NBsUse= 552 1.00D-06 EigRej= 8.85D-07 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1890.43713918401 -1890.43713918 1 1.884557084290e+03 -8.372582885456e+03 2.637798264253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194800 LenY= 3773862448 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= 31. Will process 32 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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. 9617 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 93 IRICut= 232 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 4.21D-14 1.04D-09 XBig12= 3.71D+02 1.03D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 4.21D-14 1.04D-09 XBig12= 7.18D+01 1.54D+00. 93 vectors produced by pass 2 Test12= 4.21D-14 1.04D-09 XBig12= 5.29D-01 7.58D-02. 93 vectors produced by pass 3 Test12= 4.21D-14 1.04D-09 XBig12= 4.25D-03 5.88D-03. 93 vectors produced by pass 4 Test12= 4.21D-14 1.04D-09 XBig12= 2.01D-05 4.67D-04. 90 vectors produced by pass 5 Test12= 4.21D-14 1.04D-09 XBig12= 4.55D-08 1.92D-05. 58 vectors produced by pass 6 Test12= 4.21D-14 1.04D-09 XBig12= 7.91D-11 6.06D-07. 3 vectors produced by pass 7 Test12= 4.21D-14 1.04D-09 XBig12= 1.19D-13 2.76D-08. 2 vectors produced by pass 8 Test12= 4.21D-14 1.04D-09 XBig12= 2.26D-16 1.60D-09. InvSVY: IOpt=1 It= 1 EMax= 9.88D-15 Solved reduced A of dimension 618 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.089 6.773 283.337 -25.795 -5.378 258.665 431.038 14.759 322.645 -30.117 -10.554 288.861 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58731.500S 2023-03-17T15:48:36.000 -101.57212 -101.56608 -19.19708 -19.18855 -19.17939 -19.17845 -19.13711 -14.57393 -10.33334 -10.27753 -10.26431 -10.26063 -10.25568 -10.25352 -10.23376 -10.22290 -10.21445 -10.20783 -10.20662 -10.20269 -10.20186 -10.20109 -9.48675 -9.48064 -7.25147 -7.24522 -7.24158 -7.24108 -7.23552 -7.23512 -1.25427 -1.13142 -1.11609 -1.07854 -1.04496 -0.92350 -0.91070 -0.88758 -0.84741 -0.82705 -0.80611 -0.77256 -0.76168 -0.74227 -0.71159 -0.66519 -0.64659 -0.63832 -0.62112 -0.59649 -0.57783 -0.56903 -0.56022 -0.54869 -0.52500 -0.52187 -0.51897 -0.50882 -0.50339 -0.48932 -0.47365 -0.46689 -0.45505 -0.45319 -0.44051 -0.43716 -0.43476 -0.41781 -0.41094 -0.40695 -0.39635 -0.38872 -0.37548 -0.37177 -0.36795 -0.34410 -0.34360 -0.33667 -0.33470 -0.32829 -0.32663 -0.32303 -0.31575 -0.28746 -0.27605 -0.26887 -0.26090 -0.11590 -0.05238 -0.04028 -0.03833 -0.02377 -0.01490 -0.00466 0.00278 0.01014 0.01476 0.02439 0.02660 0.03213 0.03586 0.04146 0.04378 0.04662 0.05606 0.05880 0.05986 0.06125 0.06725 0.07514 0.07879 0.08435 0.08687 0.09141 0.09488 0.09829 0.10197 0.10440 0.10714 0.11024 0.11483 0.11672 0.12130 0.12372 0.12722 0.12962 0.13248 0.13528 0.13877 0.14534 0.14723 0.15216 0.15442 0.15971 0.16240 0.16464 0.16791 0.17076 0.17368 0.17756 0.18174 0.18373 0.18808 0.19155 0.19234 0.19721 0.19895 0.20052 0.20499 0.20651 0.20866 0.21158 0.21617 0.21780 0.22202 0.22320 0.22661 0.22979 0.23270 0.23959 0.24282 0.24425 0.24567 0.24879 0.25463 0.25626 0.25979 0.26453 0.26922 0.27098 0.27636 0.27682 0.28343 0.28481 0.28784 0.29052 0.29523 0.29651 0.30010 0.30118 0.30547 0.30994 0.31679 0.31767 0.32315 0.33005 0.33282 0.33516 0.34373 0.34765 0.35136 0.35723 0.36203 0.36359 0.37149 0.37664 0.38221 0.38705 0.39281 0.39633 0.40861 0.41896 0.42224 0.43376 0.43482 0.44094 0.44804 0.45473 0.45898 0.46681 0.47221 0.47746 0.48319 0.49037 0.49730 0.50060 0.50643 0.51485 0.52443 0.53099 0.53572 0.54545 0.55081 0.55956 0.56146 0.56704 0.57408 0.58160 0.59157 0.59889 0.60070 0.61284 0.61795 0.62305 0.63256 0.64063 0.64466 0.65141 0.65531 0.65996 0.66546 0.66799 0.67230 0.68120 0.68407 0.69220 0.69844 0.70314 0.70828 0.71045 0.71594 0.71997 0.72427 0.73279 0.74202 0.76971 0.77493 0.78587 0.80380 0.81598 0.82926 0.83354 0.83498 0.84126 0.84357 0.85467 0.85600 0.86004 0.86491 0.86953 0.87377 0.88059 0.89440 0.89771 0.90143 0.91667 0.92528 0.92743 0.93802 0.94080 0.94769 0.95397 0.96280 0.96648 0.97649 0.98246 0.98741 1.00068 1.00604 1.01374 1.02028 1.03554 1.04270 1.05479 1.06184 1.06623 1.07421 1.08774 1.09389 1.09768 1.10186 1.10615 1.13831 1.13954 1.15430 1.17268 1.18473 1.18792 1.19864 1.20482 1.20635 1.21613 1.23681 1.24027 1.24918 1.25782 1.25951 1.26648 1.27610 1.30147 1.30824 1.31517 1.33004 1.33788 1.35106 1.37149 1.37724 1.38628 1.40077 1.43743 1.44812 1.45751 1.48028 1.48362 1.49652 1.50279 1.52330 1.53003 1.54792 1.55414 1.56028 1.56250 1.56695 1.58452 1.59946 1.60495 1.61063 1.61946 1.63274 1.63725 1.67558 1.67762 1.68659 1.68916 1.69803 1.70475 1.72214 1.72365 1.73342 1.74105 1.76205 1.77177 1.78629 1.80575 1.82065 1.84323 1.85101 1.85789 1.87426 1.88931 1.90293 1.90929 1.92054 1.92928 1.93801 1.94914 1.95409 1.96153 1.96195 1.99542 2.00120 2.00723 2.02040 2.02419 2.05080 2.05432 2.06438 2.07868 2.09435 2.11286 2.12368 2.15236 2.15599 2.16440 2.18839 2.20776 2.22287 2.23911 2.24957 2.27335 2.28838 2.30317 2.31106 2.32526 2.33529 2.36422 2.40478 2.42005 2.43246 2.43709 2.46903 2.48439 2.50096 2.51431 2.51560 2.53008 2.55142 2.55842 2.56771 2.59351 2.60778 2.62767 2.66035 2.66640 2.67848 2.68511 2.70132 2.70720 2.71913 2.72641 2.74273 2.75307 2.75771 2.76524 2.78347 2.78939 2.79107 2.79980 2.80618 2.81289 2.82815 2.83174 2.83834 2.84789 2.85930 2.86563 2.86987 2.87983 2.89391 2.91935 2.93392 2.96353 2.99884 3.01793 3.03099 3.05974 3.06753 3.07217 3.09082 3.09898 3.12031 3.13698 3.15772 3.17769 3.20196 3.21949 3.23559 3.24734 3.27216 3.29968 3.31921 3.32423 3.33735 3.34247 3.35189 3.39170 3.44243 3.46202 3.51798 3.53693 3.55405 3.57237 3.60120 3.63215 3.63778 3.65021 3.72561 3.76556 3.78846 3.79339 3.82784 3.83913 3.84678 3.88512 4.02591 4.05987 4.07138 4.10917 4.11603 4.14442 4.17242 4.21005 4.27799 4.52117 4.72966 4.81649 4.83917 4.97180 5.00459 5.06588 5.08600 5.11625 5.12992 5.19699 5.20730 5.36411 5.42159 5.59240 5.71465 5.84319 5.88632 6.22725 9.76792 9.80880 23.48718 23.58126 23.81929 23.86606 23.90134 23.91591 23.92175 23.93590 24.01219 24.01859 24.05849 24.09170 24.14932 24.16172 25.82580 25.90519 26.10530 26.29143 26.59160 26.73132 35.39212 49.87304 49.89659 49.96148 49.97803 49.98179 215.75879 215.80848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.236552 0.336234 -0.004388 0.002117 -0.299477 -0.087588 -0.047445 -0.136100 0.976894 -0.496753 -1.242606 0.126549 -0.197951 0.061707 -1.399580 0.272668 1.279510 -0.181756 -1.061027 -0.579993 0.891234 -0.213791 0.190044 0.221423 0.197841 0.188206 0.213480 0.198504 0.184587 0.187409 0.183496 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O O O O O N C C C C C C C C C C C C C C 0.236552 0.336234 -0.004388 0.002117 -0.299477 -0.087588 -0.047445 -0.136100 0.976894 -0.496753 -1.242606 0.316593 0.023472 0.259548 -1.399580 0.272668 1.279510 0.006450 -0.847547 -0.381489 0.891234 0.341701 -0.00000 2.25870199e+00 -5.23634769e-01 -2.10960345e+00 4.25088638e+02 6.77335711e+00 2.83337049e+02 -2.57950436e+01 -5.37813589e+00 2.58665096e+02 -21.1774 -6.0642 0.0007 0.0018 0.0018 6.3929 14.1503 22.8604 27.7094 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7859 22.5099 27.0809 39.0053 80.5816 88.4745 93.9377 115.9470 123.3149 159.6036 168.2691 174.9898 205.5951 222.0488 235.2378 286.3480 291.4016 307.4518 332.1452 350.6559 369.4667 393.4280 412.2970 449.7542 457.3092 501.5913 517.7737 559.4678 573.8115 635.6940 642.2502 668.7762 681.1593 702.3960 720.1834 748.6313 763.0397 776.7019 799.5057 840.6365 847.6249 851.3788 872.5179 886.3564 893.8097 925.4811 976.4640 983.7729 986.4994 1070.5232 1075.1959 1105.1081 1147.2615 1159.0348 1165.9668 1188.6900 1201.4350 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1890.4371392 5.872E-9 6.029E-6 0.2091616 0.2288881 -1890.2082511 -1890.2073069 -1890.2801916 -13.5216965,1.9412623,11.5804343,-8.2504463,8.2720845,-7.1941091 C01[X(C14H9Cl2N1O5)] -2.4318724 0.2704586 1.9593886 -0.2765241 0.1816392 0.3087014 0.175211 -0.2256752 -0.2921165 0.3322862 -0.3334385 -0.7046072 -0.8473622 0.4740042 -0.0513232 0.5242782 -0.4159048 0.0247346 -0.0830989 0.0452214 -0.1483617 -3.5817347 0.0864006 0.095155 -0.0013796 -0.7069593 0.1040698 0.1921233 0.1065326 -0.395263 -1.2971283 0.4136977 -0.7533437 0.3893621 -0.8436712 0.0042254 -0.8243476 0.1123732 -1.4723225 -0.7826246 0.3409 0.0334079 0.2209931 -1.4424799 -0.660753 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0939,-.5792,-2.3225;-6.0174,2.4045,-.0485;-1.2066,-.9823,.5098;4.154,-1.8743,1.5799;3.6433,-2.9226,-.3526;4.8875,.0125,-.4351;4.2483,2.0541,-.0968;4.0186,.8467,-.1705;2.4057,-.9794,.2968;.052,-.4675,.3451;2.6602,.3794,.0497;1.0936,-1.396,.4404;.3082,.8835,.1058;1.6205,1.3021,-.0422;-2.3085,-.1449,.3648;3.4785,-2.0211,.443;-2.8526,.0984,-.8971;-2.9041,.3928,1.4976;-3.9933,.8826,-1.0329;-4.046,1.1786,1.3816;-4.5723,1.4118,.1152;5.2418,-2.8105,1.8129;.8631,-2.4348,.6402;-.499,1.5987,.0269;1.8399,2.34,-.2505;-2.4635,.1905,2.4657;-4.4152,1.0714,-2.0106;-4.5136,1.6,2.2613;5.9813,-2.7165,1.0171;4.8544,-3.8283,1.8554;5.6665,-2.5197,2.7701; Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H9Cl2NO5)] 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 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0939,-.5792,-2.3225;-6.0174,2.4045,-.0485;-1.2066,-.9823,.5098;4.154,-1.8743,1.5799;3.6433,-2.9226,-.3526;4.8875,.0125,-.4351;4.2483,2.0541,-.0968;4.0186,.8467,-.1705;2.4057,-.9794,.2968;.052,-.4675,.3451;2.6602,.3794,.0497;1.0936,-1.396,.4404;.3082,.8835,.1058;1.6205,1.3021,-.0422;-2.3085,-.1449,.3648;3.4785,-2.0211,.443;-2.8526,.0984,-.8971;-2.9041,.3928,1.4976;-3.9933,.8826,-1.0329;-4.046,1.1786,1.3816;-4.5723,1.4118,.1152;5.2418,-2.8105,1.8129;.8631,-2.4348,.6402;-.499,1.5987,.0269;1.8399,2.34,-.2505;-2.4635,.1905,2.4657;-4.4152,1.0714,-2.0106;-4.5136,1.6,2.2613;5.9813,-2.7165,1.0171;4.8544,-3.8283,1.8554;5.6665,-2.5197,2.7701; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/bifenox/gaussian/water/CO #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 bifenox CONF4 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 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 576 A 554 A 554 898 576 87 87 1959.8081941923 31 31 31 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 -0.0340222056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.428406 0.000000 2.995334 5.909886 0.000000 7.479490 11.154303 5.538640 0.000000 6.502904 11.036315 5.294293 2.257038 0.000000 7.256226 11.170902 6.246611 2.856243 3.189007 0.000000 7.218860 10.271868 6.272457 4.272325 5.019876 2.165891 0.000000 6.635261 10.156907 5.577639 3.238253 3.792349 1.233296 1.231248 0.000000 5.221804 9.083978 3.618507 2.346048 2.393649 2.771098 3.571045 2.480814 0.000000 3.425482 6.726207 1.369733 4.508882 4.405845 4.921489 4.915579 4.210284 2.409145 0.000000 5.398921 8.911360 4.125301 3.106812 3.468702 2.308783 2.312580 1.453241 1.404373 2.758139 0.000000 4.296638 8.077718 2.338095 3.300513 3.075767 4.140525 4.705735 3.736072 1.384083 1.398564 2.399801 0.000000 3.715720 6.507799 2.437067 4.956684 5.081279 4.692640 4.115282 3.720762 2.811786 1.395818 2.406043 2.434117 0.000000 4.747230 7.717096 3.676377 4.374887 4.694299 3.534231 2.733842 2.444273 2.436533 2.396216 1.393124 2.791110 1.385335 0.000000 2.730649 4.519519 1.391652 6.799406 6.607170 7.242063 6.931154 6.426641 4.787974 2.382583 5.006259 3.625672 2.823505 4.206749 0.000000 6.385870 10.488124 4.799326 1.330526 1.213622 2.625219 4.182254 2.982018 1.502517 3.763515 2.566495 2.465486 4.312918 3.838159 6.084103 0.000000 1.751168 4.006783 2.420090 7.688932 7.184679 7.754343 7.408640 6.949846 5.498754 3.209394 5.600575 4.426573 3.407778 4.710441 1.395566 6.809643 0.000000 4.024271 4.016224 2.397604 7.413770 7.568618 8.036748 7.513956 7.135260 5.614157 3.287429 5.749644 4.505477 3.535146 4.865187 1.388203 6.904875 2.413301 0.000000 2.721716 2.717023 3.691069 8.989234 8.559225 8.943340 8.376934 8.058216 6.795740 4.481810 6.759783 5.765355 4.449708 5.715973 2.418229 8.150963 1.390919 2.798181 0.000000 4.541027 2.726684 3.673112 8.752102 8.885491 9.190600 8.470407 8.219229 6.888924 4.536243 6.883717 5.824898 4.546868 5.843928 2.409169 8.230240 2.789879 1.390927 2.433163 0.000000 4.006185 1.760833 4.149221 9.438915 9.300685 9.578603 8.846562 8.614196 7.378576 4.996950 7.306161 6.331850 4.909099 6.195817 2.758690 8.758349 2.389018 2.394206 1.390543 1.391087 0.000000 8.711692 12.547165 6.828012 1.453939 2.693971 3.626034 5.319589 4.336509 3.700705 5.880276 4.466427 4.592635 6.395311 5.785209 8.136959 2.368333 9.018051 8.758797 10.345296 10.117371 10.817911 0.000000 4.578748 8.440046 2.531806 3.468012 2.992182 4.831257 5.670331 4.624081 2.148372 2.148219 3.390864 1.082629 3.406527 3.873438 3.921561 2.655259 4.752549 4.787714 6.114662 6.140414 6.679494 4.548575 0.000000 3.578632 5.577462 2.719460 6.010349 6.143686 5.634184 4.770742 4.583974 3.893135 2.161985 3.386421 3.416936 1.081359 2.141284 2.535447 5.394146 2.940030 3.066210 3.721013 3.820039 4.078564 7.455706 4.301173 0.000000 5.318798 7.860179 4.571292 5.144528 5.563984 3.839198 2.430233 2.642525 3.411455 3.381337 2.146371 3.871929 2.143393 1.081067 4.874667 4.710134 5.240400 5.417825 6.063164 6.217388 6.489355 6.508316 4.954358 2.469187 0.000000 4.863790 4.884040 2.604033 6.988512 7.411272 7.904624 7.422116 7.028286 5.457232 3.355238 5.667884 4.389953 3.705673 4.919773 2.133165 6.655057 3.386529 1.082754 3.880718 2.157756 3.385806 8.294762 4.614158 3.433652 5.524214 0.000000 2.865352 2.862502 4.567883 9.746814 9.145523 9.494427 8.926649 8.635090 7.486931 5.279572 7.401717 6.514772 5.179312 6.352770 3.399974 8.825800 2.151345 3.879593 1.081412 3.413900 2.158634 11.088114 6.868802 4.445883 6.620668 4.962114 0.000000 5.622814 2.871241 4.546779 9.362895 9.686202 9.908206 9.085118 8.903914 7.641315 5.365815 7.605618 6.613103 5.330146 6.559182 3.391764 8.960667 3.871659 2.152018 3.411390 1.081795 2.155132 10.715509 6.914965 4.594570 6.871984 2.496342 4.305628 0.000000 8.996075 13.089257 7.411438 2.089209 2.717463 3.279073 5.196366 4.237802 4.039944 6.376922 4.642177 5.095634 6.780387 6.023902 8.703979 2.660226 9.467028 9.425955 10.800370 10.763349 11.368137 1.090431 5.139739 7.848254 6.657769 9.047791 11.471766 11.415927 0.000000 8.734436 12.675516 6.829720 2.093890 2.676229 4.472019 6.227433 5.163194 4.067141 6.052946 5.077378 4.696996 6.777146 6.354517 8.191254 2.674646 9.077039 8.839683 10.431517 10.222976 10.924729 1.089918 4.398732 7.839278 7.181218 8.371020 11.174882 10.834715 1.791306 0.000000 9.482898 12.988761 7.396765 2.030009 3.742625 4.158397 5.581268 4.764037 4.373014 6.450957 4.984342 5.253780 6.884198 6.235864 8.661824 3.232875 9.637362 9.141024 10.924818 10.485140 11.284498 1.086774 5.255155 7.905736 6.883642 8.575250 11.721475 10.993962 1.791910 1.791279 0.000000 C14H9Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0555,-.927,2.2747;6.4353,.7374,-.4666;.8772,-1.2711,-.4576;-4.5961,-.7696,-1.1422;-4.2297,-1.7816,.8417;-4.6517,1.3778,.7403;-3.5284,3.1463,.1914;-3.6178,1.9294,.356;-2.5805,-.2887,-.042;-.186,-.4287,-.2672;-2.4505,1.1023,.1007;-1.4385,-1.0495,-.2229;-.0602,.9547,-.1314;-1.2016,1.7178,.0536;2.1678,-.7505,-.448;-3.8967,-1.0134,-.0368;2.8525,-.5757,.7555;2.7939,-.4702,-1.6548;4.1657,-.1174,.7584;4.1071,-.0121,-1.6718;4.7725,.1581,-.4621;-5.9057,-1.3947,-1.2317;-1.5043,-2.1232,-.3449;.9097,1.4319,-.1604;-1.1247,2.7883,.1835;2.2421,-.6132,-2.5754;4.6967,.0182,1.6907;4.5993,.208,-2.6097;-6.5309,-1.0525,-.4064;-5.8028,-2.4795,-1.2078;-6.3122,-1.0673,-2.1849; 0.5683674 0.0968210 0.0938693 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= 554 RedAO= T EigKep= 1.06D-06 NBF= 554 NBsUse= 552 1.00D-06 EigRej= 8.85D-07 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1890.43713918384 -1890.43713918 1 1.884557084262e+03 -8.372582885736e+03 2.637798264561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194800 LenY= 3773862448 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. PT803.900S 2023-03-17T15:49:34.000 -101.57212 -101.56608 -19.19708 -19.18855 -19.17939 -19.17845 -19.13711 -14.57393 -10.33334 -10.27753 -10.26431 -10.26063 -10.25568 -10.25352 -10.23376 -10.22290 -10.21445 -10.20783 -10.20662 -10.20269 -10.20186 -10.20109 -9.48675 -9.48064 -7.25147 -7.24522 -7.24158 -7.24108 -7.23552 -7.23512 -1.25427 -1.13142 -1.11609 -1.07854 -1.04496 -0.92350 -0.91070 -0.88758 -0.84741 -0.82705 -0.80611 -0.77256 -0.76168 -0.74227 -0.71159 -0.66519 -0.64659 -0.63832 -0.62112 -0.59649 -0.57783 -0.56903 -0.56022 -0.54869 -0.52500 -0.52187 -0.51897 -0.50882 -0.50339 -0.48932 -0.47365 -0.46689 -0.45505 -0.45319 -0.44051 -0.43716 -0.43476 -0.41781 -0.41094 -0.40695 -0.39635 -0.38872 -0.37548 -0.37177 -0.36795 -0.34410 -0.34360 -0.33667 -0.33470 -0.32829 -0.32663 -0.32303 -0.31575 -0.28746 -0.27605 -0.26887 -0.26090 -0.11590 -0.05238 -0.04028 -0.03833 -0.02377 -0.01490 -0.00466 0.00278 0.01014 0.01476 0.02439 0.02660 0.03213 0.03586 0.04146 0.04378 0.04662 0.05606 0.05880 0.05986 0.06125 0.06725 0.07514 0.07879 0.08435 0.08687 0.09141 0.09488 0.09829 0.10197 0.10440 0.10714 0.11024 0.11483 0.11672 0.12130 0.12372 0.12722 0.12962 0.13248 0.13528 0.13877 0.14534 0.14723 0.15216 0.15442 0.15971 0.16240 0.16464 0.16791 0.17076 0.17368 0.17756 0.18174 0.18373 0.18808 0.19155 0.19234 0.19721 0.19895 0.20052 0.20499 0.20651 0.20866 0.21158 0.21617 0.21780 0.22202 0.22320 0.22661 0.22979 0.23270 0.23959 0.24282 0.24425 0.24567 0.24879 0.25463 0.25626 0.25979 0.26453 0.26922 0.27098 0.27636 0.27682 0.28343 0.28481 0.28784 0.29052 0.29523 0.29651 0.30010 0.30118 0.30547 0.30994 0.31679 0.31767 0.32315 0.33005 0.33282 0.33516 0.34373 0.34765 0.35136 0.35723 0.36203 0.36359 0.37149 0.37664 0.38221 0.38705 0.39281 0.39633 0.40861 0.41896 0.42224 0.43376 0.43482 0.44094 0.44804 0.45473 0.45898 0.46681 0.47221 0.47746 0.48319 0.49037 0.49730 0.50060 0.50643 0.51485 0.52443 0.53099 0.53572 0.54545 0.55081 0.55956 0.56146 0.56704 0.57408 0.58160 0.59157 0.59889 0.60070 0.61284 0.61795 0.62305 0.63256 0.64063 0.64466 0.65141 0.65531 0.65996 0.66546 0.66799 0.67230 0.68120 0.68407 0.69220 0.69844 0.70314 0.70828 0.71045 0.71594 0.71997 0.72427 0.73279 0.74202 0.76971 0.77493 0.78587 0.80380 0.81598 0.82926 0.83354 0.83498 0.84126 0.84357 0.85467 0.85600 0.86004 0.86491 0.86953 0.87377 0.88059 0.89440 0.89771 0.90143 0.91667 0.92528 0.92743 0.93802 0.94080 0.94769 0.95397 0.96280 0.96648 0.97649 0.98246 0.98741 1.00068 1.00604 1.01374 1.02028 1.03554 1.04270 1.05479 1.06184 1.06623 1.07421 1.08774 1.09389 1.09768 1.10186 1.10615 1.13831 1.13954 1.15430 1.17268 1.18473 1.18792 1.19864 1.20482 1.20635 1.21613 1.23681 1.24027 1.24918 1.25782 1.25951 1.26648 1.27610 1.30147 1.30824 1.31517 1.33004 1.33788 1.35106 1.37149 1.37724 1.38628 1.40077 1.43743 1.44812 1.45751 1.48028 1.48362 1.49652 1.50279 1.52330 1.53003 1.54792 1.55414 1.56028 1.56250 1.56695 1.58452 1.59946 1.60495 1.61063 1.61946 1.63274 1.63725 1.67558 1.67762 1.68659 1.68916 1.69803 1.70475 1.72214 1.72365 1.73342 1.74105 1.76205 1.77177 1.78629 1.80575 1.82065 1.84323 1.85101 1.85789 1.87426 1.88931 1.90293 1.90929 1.92054 1.92928 1.93801 1.94914 1.95409 1.96153 1.96195 1.99542 2.00120 2.00723 2.02040 2.02419 2.05080 2.05432 2.06438 2.07868 2.09435 2.11286 2.12368 2.15236 2.15599 2.16440 2.18839 2.20776 2.22287 2.23911 2.24957 2.27335 2.28838 2.30317 2.31106 2.32526 2.33529 2.36422 2.40478 2.42005 2.43246 2.43709 2.46903 2.48439 2.50096 2.51431 2.51560 2.53008 2.55142 2.55842 2.56771 2.59351 2.60778 2.62767 2.66035 2.66640 2.67848 2.68511 2.70132 2.70720 2.71913 2.72641 2.74273 2.75307 2.75771 2.76524 2.78347 2.78939 2.79107 2.79980 2.80618 2.81289 2.82815 2.83174 2.83834 2.84789 2.85930 2.86563 2.86987 2.87983 2.89391 2.91935 2.93392 2.96353 2.99884 3.01793 3.03099 3.05974 3.06753 3.07217 3.09082 3.09898 3.12031 3.13698 3.15772 3.17769 3.20196 3.21949 3.23559 3.24734 3.27216 3.29968 3.31921 3.32423 3.33735 3.34247 3.35189 3.39170 3.44243 3.46202 3.51798 3.53693 3.55405 3.57237 3.60120 3.63216 3.63778 3.65021 3.72561 3.76556 3.78846 3.79339 3.82784 3.83913 3.84678 3.88512 4.02591 4.05987 4.07138 4.10917 4.11603 4.14442 4.17242 4.21005 4.27799 4.52117 4.72966 4.81649 4.83917 4.97180 5.00459 5.06588 5.08600 5.11625 5.12992 5.19699 5.20730 5.36411 5.42159 5.59240 5.71465 5.84319 5.88632 6.22725 9.76792 9.80880 23.48718 23.58126 23.81929 23.86606 23.90134 23.91591 23.92175 23.93590 24.01219 24.01859 24.05849 24.09170 24.14932 24.16172 25.82580 25.90519 26.10530 26.29143 26.59160 26.73132 35.39212 49.87304 49.89659 49.96148 49.97803 49.98179 215.75879 215.80848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.236552 0.336234 -0.004388 0.002117 -0.299477 -0.087588 -0.047445 -0.136100 0.976894 -0.496753 -1.242606 0.126549 -0.197951 0.061707 -1.399580 0.272668 1.279510 -0.181756 -1.061027 -0.579993 0.891234 -0.213791 0.190044 0.221423 0.197841 0.188206 0.213480 0.198504 0.184587 0.187409 0.183496 -0.00000 5.7410 -1.3309 -5.3621 7.9676 -156.2788 -151.0054 -134.7924 16.2934 14.0938 6.4167 -8.9199 -3.6465 12.5665 16.2934 14.0938 6.4167 -69.4721 -27.3387 -16.2674 29.8655 -89.6083 -99.8689 16.0679 2.0139 -11.8878 -20.6769 -11802.6719 -1504.3601 -946.6978 457.5474 599.2208 164.5336 22.5147 -19.0261 10.3741 -2442.7301 -2012.6208 -410.3878 114.7022 79.6032 1.6224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2023-03-17T00:00:00.000 0 Wavefunction bifenox CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1890.4371392 RMSD=5.473e-09 Dipole=-2.4318726,0.270459,1.9593888 Quadrupole=-13.5216939,1.9412611,11.5804328,-8.2504455,8.2720843,-7.1941096 PG=C01 [X(C14H9Cl2N1O5)] 0 -2.0939072675 -0.5792019406 -2.3225445464 0 -6.017442078 2.4044692061 -0.0485221407 0 -1.2065585525 -0.9823351747 0.5097907256 0 4.1540199491 -1.8743368629 1.5798651717 0 3.6432929902 -2.9226284648 -0.3526103691 0 4.8875122001 0.0124840413 -0.4350842019 0 4.2483344044 2.0540842485 -0.0968493613 0 4.0185567304 0.8467121078 -0.1705126224 0 2.4056725147 -0.9793984436 0.2967796422 0 0.0520274704 -0.467541031 0.3451173614 0 2.6602257708 0.3794332122 0.0497087289 0 1.0936065125 -1.3959915936 0.4403721041 0 0.3082483885 0.8835204399 0.1057603334 0 1.6205124473 1.3021149242 -0.0422093851 0 -2.3085228785 -0.1448728809 0.3647849686 0 3.478525776 -2.021109919 0.4429985786 0 -2.8525760351 0.0984310357 -0.8971235539 0 -2.9041107309 0.3928210157 1.4975997196 0 -3.9932964471 0.882630626 -1.0329297998 0 -4.0459681144 1.1785588244 1.3815963983 0 -4.5723323286 1.411810609 0.115240388 0 5.2418162076 -2.8104520108 1.8129430585 0 0.863108098 -2.4347502256 0.6402133353 0 -0.4990096755 1.5986769237 0.0268708575 0 1.8398760317 2.339992741 -0.2505262392 0 -2.4634566233 0.1905045201 2.4657158187 0 -4.4152106439 1.0713965344 -2.0105843973 0 -4.5136377986 1.6000121702 2.261336236 0 5.9812643314 -2.7164900906 1.0170609443 0 4.8543773889 -3.8282980503 1.8553845185 0 5.6665419895 -2.5197310351 2.7701092971 Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H9Cl2NO5)] 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 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0939,-.5792,-2.3225;-6.0174,2.4045,-.0485;-1.2066,-.9823,.5098;4.154,-1.8743,1.5799;3.6433,-2.9226,-.3526;4.8875,.0125,-.4351;4.2483,2.0541,-.0968;4.0186,.8467,-.1705;2.4057,-.9794,.2968;.052,-.4675,.3451;2.6602,.3794,.0497;1.0936,-1.396,.4404;.3082,.8835,.1058;1.6205,1.3021,-.0422;-2.3085,-.1449,.3648;3.4785,-2.0211,.443;-2.8526,.0984,-.8971;-2.9041,.3928,1.4976;-3.9933,.8826,-1.0329;-4.046,1.1786,1.3816;-4.5723,1.4118,.1152;5.2418,-2.8105,1.8129;.8631,-2.4348,.6402;-.499,1.5987,.0269;1.8399,2.34,-.2505;-2.4635,.1905,2.4657;-4.4152,1.0714,-2.0106;-4.5136,1.6,2.2613;5.9813,-2.7165,1.0171;4.8544,-3.8283,1.8554;5.6665,-2.5197,2.7701; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/bifenox/gaussian/water/CO #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 bifenox CONF4 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 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 576 A 554 A 554 898 576 87 87 1959.8081941923 31 31 31 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 -0.0340222056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.428406 0.000000 2.995334 5.909886 0.000000 7.479490 11.154303 5.538640 0.000000 6.502904 11.036315 5.294293 2.257038 0.000000 7.256226 11.170902 6.246611 2.856243 3.189007 0.000000 7.218860 10.271868 6.272457 4.272325 5.019876 2.165891 0.000000 6.635261 10.156907 5.577639 3.238253 3.792349 1.233296 1.231248 0.000000 5.221804 9.083978 3.618507 2.346048 2.393649 2.771098 3.571045 2.480814 0.000000 3.425482 6.726207 1.369733 4.508882 4.405845 4.921489 4.915579 4.210284 2.409145 0.000000 5.398921 8.911360 4.125301 3.106812 3.468702 2.308783 2.312580 1.453241 1.404373 2.758139 0.000000 4.296638 8.077718 2.338095 3.300513 3.075767 4.140525 4.705735 3.736072 1.384083 1.398564 2.399801 0.000000 3.715720 6.507799 2.437067 4.956684 5.081279 4.692640 4.115282 3.720762 2.811786 1.395818 2.406043 2.434117 0.000000 4.747230 7.717096 3.676377 4.374887 4.694299 3.534231 2.733842 2.444273 2.436533 2.396216 1.393124 2.791110 1.385335 0.000000 2.730649 4.519519 1.391652 6.799406 6.607170 7.242063 6.931154 6.426641 4.787974 2.382583 5.006259 3.625672 2.823505 4.206749 0.000000 6.385870 10.488124 4.799326 1.330526 1.213622 2.625219 4.182254 2.982018 1.502517 3.763515 2.566495 2.465486 4.312918 3.838159 6.084103 0.000000 1.751168 4.006783 2.420090 7.688932 7.184679 7.754343 7.408640 6.949846 5.498754 3.209394 5.600575 4.426573 3.407778 4.710441 1.395566 6.809643 0.000000 4.024271 4.016224 2.397604 7.413770 7.568618 8.036748 7.513956 7.135260 5.614157 3.287429 5.749644 4.505477 3.535146 4.865187 1.388203 6.904875 2.413301 0.000000 2.721716 2.717023 3.691069 8.989234 8.559225 8.943340 8.376934 8.058216 6.795740 4.481810 6.759783 5.765355 4.449708 5.715973 2.418229 8.150963 1.390919 2.798181 0.000000 4.541027 2.726684 3.673112 8.752102 8.885491 9.190600 8.470407 8.219229 6.888924 4.536243 6.883717 5.824898 4.546868 5.843928 2.409169 8.230240 2.789879 1.390927 2.433163 0.000000 4.006185 1.760833 4.149221 9.438915 9.300685 9.578603 8.846562 8.614196 7.378576 4.996950 7.306161 6.331850 4.909099 6.195817 2.758690 8.758349 2.389018 2.394206 1.390543 1.391087 0.000000 8.711692 12.547165 6.828012 1.453939 2.693971 3.626034 5.319589 4.336509 3.700705 5.880276 4.466427 4.592635 6.395311 5.785209 8.136959 2.368333 9.018051 8.758797 10.345296 10.117371 10.817911 0.000000 4.578748 8.440046 2.531806 3.468012 2.992182 4.831257 5.670331 4.624081 2.148372 2.148219 3.390864 1.082629 3.406527 3.873438 3.921561 2.655259 4.752549 4.787714 6.114662 6.140414 6.679494 4.548575 0.000000 3.578632 5.577462 2.719460 6.010349 6.143686 5.634184 4.770742 4.583974 3.893135 2.161985 3.386421 3.416936 1.081359 2.141284 2.535447 5.394146 2.940030 3.066210 3.721013 3.820039 4.078564 7.455706 4.301173 0.000000 5.318798 7.860179 4.571292 5.144528 5.563984 3.839198 2.430233 2.642525 3.411455 3.381337 2.146371 3.871929 2.143393 1.081067 4.874667 4.710134 5.240400 5.417825 6.063164 6.217388 6.489355 6.508316 4.954358 2.469187 0.000000 4.863790 4.884040 2.604033 6.988512 7.411272 7.904624 7.422116 7.028286 5.457232 3.355238 5.667884 4.389953 3.705673 4.919773 2.133165 6.655057 3.386529 1.082754 3.880718 2.157756 3.385806 8.294762 4.614158 3.433652 5.524214 0.000000 2.865352 2.862502 4.567883 9.746814 9.145523 9.494427 8.926649 8.635090 7.486931 5.279572 7.401717 6.514772 5.179312 6.352770 3.399974 8.825800 2.151345 3.879593 1.081412 3.413900 2.158634 11.088114 6.868802 4.445883 6.620668 4.962114 0.000000 5.622814 2.871241 4.546779 9.362895 9.686202 9.908206 9.085118 8.903914 7.641315 5.365815 7.605618 6.613103 5.330146 6.559182 3.391764 8.960667 3.871659 2.152018 3.411390 1.081795 2.155132 10.715509 6.914965 4.594570 6.871984 2.496342 4.305628 0.000000 8.996075 13.089257 7.411438 2.089209 2.717463 3.279073 5.196366 4.237802 4.039944 6.376922 4.642177 5.095634 6.780387 6.023902 8.703979 2.660226 9.467028 9.425955 10.800370 10.763349 11.368137 1.090431 5.139739 7.848254 6.657769 9.047791 11.471766 11.415927 0.000000 8.734436 12.675516 6.829720 2.093890 2.676229 4.472019 6.227433 5.163194 4.067141 6.052946 5.077378 4.696996 6.777146 6.354517 8.191254 2.674646 9.077039 8.839683 10.431517 10.222976 10.924729 1.089918 4.398732 7.839278 7.181218 8.371020 11.174882 10.834715 1.791306 0.000000 9.482898 12.988761 7.396765 2.030009 3.742625 4.158397 5.581268 4.764037 4.373014 6.450957 4.984342 5.253780 6.884198 6.235864 8.661824 3.232875 9.637362 9.141024 10.924818 10.485140 11.284498 1.086774 5.255155 7.905736 6.883642 8.575250 11.721475 10.993962 1.791910 1.791279 0.000000 C14H9Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0555,-.927,2.2747;6.4353,.7374,-.4666;.8772,-1.2711,-.4576;-4.5961,-.7696,-1.1422;-4.2297,-1.7816,.8417;-4.6517,1.3778,.7403;-3.5284,3.1463,.1914;-3.6178,1.9294,.356;-2.5805,-.2887,-.042;-.186,-.4287,-.2672;-2.4505,1.1023,.1007;-1.4385,-1.0495,-.2229;-.0602,.9547,-.1314;-1.2016,1.7178,.0536;2.1678,-.7505,-.448;-3.8967,-1.0134,-.0368;2.8525,-.5757,.7555;2.7939,-.4702,-1.6548;4.1657,-.1174,.7584;4.1071,-.0121,-1.6718;4.7725,.1581,-.4621;-5.9057,-1.3947,-1.2317;-1.5043,-2.1232,-.3449;.9097,1.4319,-.1604;-1.1247,2.7883,.1835;2.2421,-.6132,-2.5754;4.6967,.0182,1.6907;4.5993,.208,-2.6097;-6.5309,-1.0525,-.4064;-5.8028,-2.4795,-1.2078;-6.3122,-1.0673,-2.1849; 0.5683674 0.0968210 0.0938693 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= 554 RedAO= T EigKep= 1.06D-06 NBF= 554 NBsUse= 552 1.00D-06 EigRej= 8.85D-07 NBFU= 552 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= 561 561 561 561 561 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1890.43713918385 -1890.43713918 1 1.884557084263e+03 -8.372582885736e+03 2.637798264561e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774194800 LenY= 3773862448 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 3.4895 355.31 0.0291 0.000 87 88 0.70337 -1890.30890297 2 Singlet-A 3.6494 339.74 0.2457 0.000 82 88 0.30220 83 88 -0.13038 86 88 0.61211 3 Singlet-A 3.8971 318.15 0.0267 0.000 84 88 0.59475 85 88 -0.35037 4 Singlet-A 3.9286 315.59 0.0088 0.000 84 88 0.34128 85 88 0.61332 5 Singlet-A 4.0005 309.92 0.1337 0.000 81 88 -0.11836 82 88 0.53334 83 88 -0.25263 84 88 0.12607 86 88 -0.32918 6 Singlet-A 4.5112 274.84 0.0012 0.000 76 88 0.47050 77 88 -0.42170 81 88 0.10595 82 88 0.14756 83 88 0.22571 7 Singlet-A 4.6901 264.35 0.0027 0.000 76 88 -0.16028 77 88 0.21776 82 88 0.25736 83 88 0.58621 8 Singlet-A 4.9472 250.61 0.0172 0.000 85 91 -0.30368 87 89 0.54220 87 90 -0.29877 9 Singlet-A 4.9884 248.54 0.0033 0.000 76 88 -0.18085 81 88 0.65491 82 88 0.11505 10 Singlet-A 5.1667 239.97 0.0343 0.000 84 92 0.13269 85 91 -0.13596 86 89 0.53197 87 89 -0.25252 87 90 -0.26533 PT24369.300S 2023-03-17T16:15:10.000 -101.57212 -101.56608 -19.19708 -19.18855 -19.17939 -19.17845 -19.13711 -14.57393 -10.33334 -10.27753 -10.26431 -10.26063 -10.25568 -10.25352 -10.23376 -10.22290 -10.21445 -10.20783 -10.20662 -10.20269 -10.20186 -10.20109 -9.48675 -9.48064 -7.25147 -7.24522 -7.24158 -7.24108 -7.23552 -7.23512 -1.25427 -1.13142 -1.11609 -1.07854 -1.04496 -0.92350 -0.91070 -0.88758 -0.84741 -0.82705 -0.80611 -0.77256 -0.76168 -0.74227 -0.71159 -0.66519 -0.64659 -0.63832 -0.62112 -0.59649 -0.57783 -0.56903 -0.56022 -0.54869 -0.52500 -0.52187 -0.51897 -0.50882 -0.50339 -0.48932 -0.47365 -0.46689 -0.45505 -0.45319 -0.44051 -0.43716 -0.43476 -0.41781 -0.41094 -0.40695 -0.39635 -0.38872 -0.37548 -0.37177 -0.36795 -0.34410 -0.34360 -0.33667 -0.33470 -0.32829 -0.32663 -0.32303 -0.31575 -0.28746 -0.27605 -0.26887 -0.26090 -0.11590 -0.05238 -0.04028 -0.03833 -0.02377 -0.01490 -0.00466 0.00278 0.01014 0.01476 0.02439 0.02660 0.03213 0.03586 0.04146 0.04378 0.04662 0.05606 0.05880 0.05986 0.06125 0.06725 0.07514 0.07879 0.08435 0.08687 0.09141 0.09488 0.09829 0.10197 0.10440 0.10714 0.11024 0.11483 0.11672 0.12130 0.12372 0.12722 0.12962 0.13248 0.13528 0.13877 0.14534 0.14723 0.15216 0.15442 0.15971 0.16240 0.16464 0.16791 0.17076 0.17368 0.17756 0.18174 0.18373 0.18808 0.19155 0.19234 0.19721 0.19895 0.20052 0.20499 0.20651 0.20866 0.21158 0.21617 0.21780 0.22202 0.22320 0.22661 0.22979 0.23270 0.23959 0.24282 0.24425 0.24567 0.24879 0.25463 0.25626 0.25979 0.26453 0.26922 0.27098 0.27636 0.27682 0.28343 0.28481 0.28784 0.29052 0.29523 0.29651 0.30010 0.30118 0.30547 0.30994 0.31679 0.31767 0.32315 0.33005 0.33282 0.33516 0.34373 0.34765 0.35136 0.35723 0.36203 0.36359 0.37149 0.37664 0.38221 0.38705 0.39281 0.39633 0.40861 0.41896 0.42224 0.43376 0.43482 0.44094 0.44804 0.45473 0.45898 0.46681 0.47221 0.47746 0.48319 0.49037 0.49730 0.50060 0.50643 0.51485 0.52443 0.53099 0.53572 0.54545 0.55081 0.55956 0.56146 0.56704 0.57408 0.58160 0.59157 0.59889 0.60070 0.61284 0.61795 0.62305 0.63256 0.64063 0.64466 0.65141 0.65531 0.65996 0.66546 0.66799 0.67230 0.68120 0.68407 0.69220 0.69844 0.70314 0.70828 0.71045 0.71594 0.71997 0.72427 0.73279 0.74202 0.76971 0.77493 0.78587 0.80380 0.81598 0.82926 0.83354 0.83498 0.84126 0.84357 0.85467 0.85600 0.86004 0.86491 0.86953 0.87377 0.88059 0.89440 0.89771 0.90143 0.91667 0.92528 0.92743 0.93802 0.94080 0.94769 0.95397 0.96280 0.96648 0.97649 0.98246 0.98741 1.00068 1.00604 1.01374 1.02028 1.03554 1.04270 1.05479 1.06184 1.06623 1.07421 1.08774 1.09389 1.09768 1.10186 1.10615 1.13831 1.13954 1.15430 1.17268 1.18473 1.18792 1.19864 1.20482 1.20635 1.21613 1.23681 1.24027 1.24918 1.25782 1.25951 1.26648 1.27610 1.30147 1.30824 1.31517 1.33004 1.33788 1.35106 1.37149 1.37724 1.38628 1.40077 1.43743 1.44812 1.45751 1.48028 1.48362 1.49652 1.50279 1.52330 1.53003 1.54792 1.55414 1.56028 1.56250 1.56695 1.58452 1.59946 1.60495 1.61063 1.61946 1.63274 1.63725 1.67558 1.67762 1.68659 1.68916 1.69803 1.70475 1.72214 1.72365 1.73342 1.74105 1.76205 1.77177 1.78629 1.80575 1.82065 1.84323 1.85101 1.85789 1.87426 1.88931 1.90293 1.90929 1.92054 1.92928 1.93801 1.94914 1.95409 1.96153 1.96195 1.99542 2.00120 2.00723 2.02040 2.02419 2.05080 2.05432 2.06438 2.07868 2.09435 2.11286 2.12368 2.15236 2.15599 2.16440 2.18839 2.20776 2.22287 2.23911 2.24957 2.27335 2.28838 2.30317 2.31106 2.32526 2.33529 2.36422 2.40478 2.42005 2.43246 2.43709 2.46903 2.48439 2.50096 2.51431 2.51560 2.53008 2.55142 2.55842 2.56771 2.59351 2.60778 2.62767 2.66035 2.66640 2.67848 2.68511 2.70132 2.70720 2.71913 2.72641 2.74273 2.75307 2.75771 2.76524 2.78347 2.78939 2.79107 2.79980 2.80618 2.81289 2.82815 2.83174 2.83834 2.84789 2.85930 2.86563 2.86987 2.87983 2.89391 2.91935 2.93392 2.96353 2.99884 3.01793 3.03099 3.05974 3.06753 3.07217 3.09082 3.09898 3.12031 3.13698 3.15772 3.17769 3.20196 3.21949 3.23559 3.24734 3.27216 3.29968 3.31921 3.32423 3.33735 3.34247 3.35189 3.39170 3.44243 3.46202 3.51798 3.53693 3.55405 3.57237 3.60120 3.63216 3.63778 3.65021 3.72561 3.76556 3.78846 3.79339 3.82784 3.83913 3.84678 3.88512 4.02591 4.05987 4.07138 4.10917 4.11603 4.14442 4.17242 4.21005 4.27799 4.52117 4.72966 4.81649 4.83917 4.97180 5.00459 5.06588 5.08600 5.11625 5.12992 5.19699 5.20730 5.36411 5.42159 5.59240 5.71465 5.84319 5.88632 6.22725 9.76792 9.80880 23.48718 23.58126 23.81929 23.86606 23.90134 23.91591 23.92175 23.93590 24.01219 24.01859 24.05849 24.09170 24.14932 24.16172 25.82580 25.90519 26.10530 26.29143 26.59160 26.73132 35.39212 49.87304 49.89659 49.96148 49.97803 49.98179 215.75879 215.80848 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H 0.236552 0.336234 -0.004388 0.002117 -0.299477 -0.087588 -0.047445 -0.136100 0.976894 -0.496753 -1.242606 0.126549 -0.197951 0.061707 -1.399580 0.272668 1.279510 -0.181756 -1.061027 -0.579993 0.891234 -0.213791 0.190044 0.221423 0.197841 0.188206 0.213480 0.198504 0.184587 0.187409 0.183496 -0.00000 5.7410 -1.3309 -5.3621 7.9676 -156.2788 -151.0054 -134.7924 16.2934 14.0938 6.4167 -8.9199 -3.6465 12.5665 16.2934 14.0938 6.4167 -69.4721 -27.3387 -16.2674 29.8655 -89.6083 -99.8689 16.0679 2.0139 -11.8878 -20.6769 -11802.6719 -1504.3601 -946.6978 457.5474 599.2208 164.5336 22.5147 -19.0261 10.3741 -2442.7301 -2012.6208 -410.3878 114.7022 79.6032 1.6224 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2023-03-17T00:00:00.000 0 Electronic spectrum bifenox CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1890.4371392 RMSD=4.957e-09 PG=C01 [X(C14H9Cl2N1O5)] 0 -2.0939072675 -0.5792019406 -2.3225445464 0 -6.017442078 2.4044692061 -0.0485221407 0 -1.2065585525 -0.9823351747 0.5097907256 0 4.1540199491 -1.8743368629 1.5798651717 0 3.6432929902 -2.9226284648 -0.3526103691 0 4.8875122001 0.0124840413 -0.4350842019 0 4.2483344044 2.0540842485 -0.0968493613 0 4.0185567304 0.8467121078 -0.1705126224 0 2.4056725147 -0.9793984436 0.2967796422 0 0.0520274704 -0.467541031 0.3451173614 0 2.6602257708 0.3794332122 0.0497087289 0 1.0936065125 -1.3959915936 0.4403721041 0 0.3082483885 0.8835204399 0.1057603334 0 1.6205124473 1.3021149242 -0.0422093851 0 -2.3085228785 -0.1448728809 0.3647849686 0 3.478525776 -2.021109919 0.4429985786 0 -2.8525760351 0.0984310357 -0.8971235539 0 -2.9041107309 0.3928210157 1.4975997196 0 -3.9932964471 0.882630626 -1.0329297998 0 -4.0459681144 1.1785588244 1.3815963983 0 -4.5723323286 1.411810609 0.115240388 0 5.2418162076 -2.8104520108 1.8129430585 0 0.863108098 -2.4347502256 0.6402133353 0 -0.4990096755 1.5986769237 0.0268708575 0 1.8398760317 2.339992741 -0.2505262392 0 -2.4634566233 0.1905045201 2.4657158187 0 -4.4152106439 1.0713965344 -2.0105843973 0 -4.5136377986 1.6000121702 2.261336236 0 5.9812643314 -2.7164900906 1.0170609443 0 4.8543773889 -3.8282980503 1.8553845185 0 5.6665419895 -2.5197310351 2.7701092971 Gaussian 16 17-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 87 C1[X(C14H9Cl2NO5)] 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 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.0939,-.5792,-2.3225;-6.0174,2.4045,-.0485;-1.2066,-.9823,.5098;4.154,-1.8743,1.5799;3.6433,-2.9226,-.3526;4.8875,.0125,-.4351;4.2483,2.0541,-.0968;4.0186,.8467,-.1705;2.4057,-.9794,.2968;.052,-.4675,.3451;2.6602,.3794,.0497;1.0936,-1.396,.4404;.3082,.8835,.1058;1.6205,1.3021,-.0422;-2.3085,-.1449,.3648;3.4785,-2.0211,.443;-2.8526,.0984,-.8971;-2.9041,.3928,1.4976;-3.9933,.8826,-1.0329;-4.046,1.1786,1.3816;-4.5723,1.4118,.1152;5.2418,-2.8105,1.8129;.8631,-2.4348,.6402;-.499,1.5987,.0269;1.8399,2.34,-.2505;-2.4635,.1905,2.4657;-4.4152,1.0714,-2.0106;-4.5136,1.6,2.2613;5.9813,-2.7165,1.0171;4.8544,-3.8283,1.8554;5.6665,-2.5197,2.7701; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/bifenox/gaussian/water/CO #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 bifenox CONF4 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 28 29 30 31 35 35 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1087 A 955 A 955 1409 1087 87 87 1959.8081941923 31 31 31 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 -0.0340222056 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.428406 0.000000 2.995334 5.909886 0.000000 7.479490 11.154303 5.538640 0.000000 6.502904 11.036315 5.294293 2.257038 0.000000 7.256226 11.170902 6.246611 2.856243 3.189007 0.000000 7.218860 10.271868 6.272457 4.272325 5.019876 2.165891 0.000000 6.635261 10.156907 5.577639 3.238253 3.792349 1.233296 1.231248 0.000000 5.221804 9.083978 3.618507 2.346048 2.393649 2.771098 3.571045 2.480814 0.000000 3.425482 6.726207 1.369733 4.508882 4.405845 4.921489 4.915579 4.210284 2.409145 0.000000 5.398921 8.911360 4.125301 3.106812 3.468702 2.308783 2.312580 1.453241 1.404373 2.758139 0.000000 4.296638 8.077718 2.338095 3.300513 3.075767 4.140525 4.705735 3.736072 1.384083 1.398564 2.399801 0.000000 3.715720 6.507799 2.437067 4.956684 5.081279 4.692640 4.115282 3.720762 2.811786 1.395818 2.406043 2.434117 0.000000 4.747230 7.717096 3.676377 4.374887 4.694299 3.534231 2.733842 2.444273 2.436533 2.396216 1.393124 2.791110 1.385335 0.000000 2.730649 4.519519 1.391652 6.799406 6.607170 7.242063 6.931154 6.426641 4.787974 2.382583 5.006259 3.625672 2.823505 4.206749 0.000000 6.385870 10.488124 4.799326 1.330526 1.213622 2.625219 4.182254 2.982018 1.502517 3.763515 2.566495 2.465486 4.312918 3.838159 6.084103 0.000000 1.751168 4.006783 2.420090 7.688932 7.184679 7.754343 7.408640 6.949846 5.498754 3.209394 5.600575 4.426573 3.407778 4.710441 1.395566 6.809643 0.000000 4.024271 4.016224 2.397604 7.413770 7.568618 8.036748 7.513956 7.135260 5.614157 3.287429 5.749644 4.505477 3.535146 4.865187 1.388203 6.904875 2.413301 0.000000 2.721716 2.717023 3.691069 8.989234 8.559225 8.943340 8.376934 8.058216 6.795740 4.481810 6.759783 5.765355 4.449708 5.715973 2.418229 8.150963 1.390919 2.798181 0.000000 4.541027 2.726684 3.673112 8.752102 8.885491 9.190600 8.470407 8.219229 6.888924 4.536243 6.883717 5.824898 4.546868 5.843928 2.409169 8.230240 2.789879 1.390927 2.433163 0.000000 4.006185 1.760833 4.149221 9.438915 9.300685 9.578603 8.846562 8.614196 7.378576 4.996950 7.306161 6.331850 4.909099 6.195817 2.758690 8.758349 2.389018 2.394206 1.390543 1.391087 0.000000 8.711692 12.547165 6.828012 1.453939 2.693971 3.626034 5.319589 4.336509 3.700705 5.880276 4.466427 4.592635 6.395311 5.785209 8.136959 2.368333 9.018051 8.758797 10.345296 10.117371 10.817911 0.000000 4.578748 8.440046 2.531806 3.468012 2.992182 4.831257 5.670331 4.624081 2.148372 2.148219 3.390864 1.082629 3.406527 3.873438 3.921561 2.655259 4.752549 4.787714 6.114662 6.140414 6.679494 4.548575 0.000000 3.578632 5.577462 2.719460 6.010349 6.143686 5.634184 4.770742 4.583974 3.893135 2.161985 3.386421 3.416936 1.081359 2.141284 2.535447 5.394146 2.940030 3.066210 3.721013 3.820039 4.078564 7.455706 4.301173 0.000000 5.318798 7.860179 4.571292 5.144528 5.563984 3.839198 2.430233 2.642525 3.411455 3.381337 2.146371 3.871929 2.143393 1.081067 4.874667 4.710134 5.240400 5.417825 6.063164 6.217388 6.489355 6.508316 4.954358 2.469187 0.000000 4.863790 4.884040 2.604033 6.988512 7.411272 7.904624 7.422116 7.028286 5.457232 3.355238 5.667884 4.389953 3.705673 4.919773 2.133165 6.655057 3.386529 1.082754 3.880718 2.157756 3.385806 8.294762 4.614158 3.433652 5.524214 0.000000 2.865352 2.862502 4.567883 9.746814 9.145523 9.494427 8.926649 8.635090 7.486931 5.279572 7.401717 6.514772 5.179312 6.352770 3.399974 8.825800 2.151345 3.879593 1.081412 3.413900 2.158634 11.088114 6.868802 4.445883 6.620668 4.962114 0.000000 5.622814 2.871241 4.546779 9.362895 9.686202 9.908206 9.085118 8.903914 7.641315 5.365815 7.605618 6.613103 5.330146 6.559182 3.391764 8.960667 3.871659 2.152018 3.411390 1.081795 2.155132 10.715509 6.914965 4.594570 6.871984 2.496342 4.305628 0.000000 8.996075 13.089257 7.411438 2.089209 2.717463 3.279073 5.196366 4.237802 4.039944 6.376922 4.642177 5.095634 6.780387 6.023902 8.703979 2.660226 9.467028 9.425955 10.800370 10.763349 11.368137 1.090431 5.139739 7.848254 6.657769 9.047791 11.471766 11.415927 0.000000 8.734436 12.675516 6.829720 2.093890 2.676229 4.472019 6.227433 5.163194 4.067141 6.052946 5.077378 4.696996 6.777146 6.354517 8.191254 2.674646 9.077039 8.839683 10.431517 10.222976 10.924729 1.089918 4.398732 7.839278 7.181218 8.371020 11.174882 10.834715 1.791306 0.000000 9.482898 12.988761 7.396765 2.030009 3.742625 4.158397 5.581268 4.764037 4.373014 6.450957 4.984342 5.253780 6.884198 6.235864 8.661824 3.232875 9.637362 9.141024 10.924818 10.485140 11.284498 1.086774 5.255155 7.905736 6.883642 8.575250 11.721475 10.993962 1.791910 1.791279 0.000000 C14H9Cl2NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 333.0594999999998 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;8;3;4;5;6;7;23;24;25;26;27;28;29;30;31/rA:31nCl0Cl0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0555,-.927,2.2747;6.4353,.7374,-.4666;.8772,-1.2711,-.4576;-4.5961,-.7696,-1.1422;-4.2297,-1.7816,.8417;-4.6517,1.3778,.7403;-3.5284,3.1463,.1914;-3.6178,1.9294,.356;-2.5805,-.2887,-.042;-.186,-.4287,-.2672;-2.4505,1.1023,.1007;-1.4385,-1.0495,-.2229;-.0602,.9547,-.1314;-1.2016,1.7178,.0536;2.1678,-.7505,-.448;-3.8967,-1.0134,-.0368;2.8525,-.5757,.7555;2.7939,-.4702,-1.6548;4.1657,-.1174,.7584;4.1071,-.0121,-1.6718;4.7725,.1581,-.4621;-5.9057,-1.3947,-1.2317;-1.5043,-2.1232,-.3449;.9097,1.4319,-.1604;-1.1247,2.7883,.1835;2.2421,-.6132,-2.5754;4.6967,.0182,1.6907;4.5993,.208,-2.6097;-6.5309,-1.0525,-.4064;-5.8028,-2.4795,-1.2078;-6.3122,-1.0673,-2.1849; 0.5683674 0.0968210 0.0938693 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= 955 RedAO= T EigKep= 1.04D-06 NBF= 955 NBsUse= 950 1.00D-06 EigRej= 7.67D-07 NBFU= 950 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= 1049 1049 1049 1049 1049 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1890.44000029414 -1890.51604821787 -0.076047923731 -1890.51587780520 0.000170412666 -1890.51660509771 -0.000727292507 -1890.51665103487 -0.000045937162 -1890.51665479068 -0.000003755813 -1890.51665581452 -0.000001023833 -1890.51665586076 -0.000000046239 -1890.51665588569 -0.000000024932 -1890.51665588699 -0.000000001302 -1890.51665588691 0.000000000084 -1890.51665588703 -0.000000000121 -1890.51665589 12 1.884167513486e+03 -8.372778162768e+03 2.638303595666e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772483496 LenY= 3771300840 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. PT26901.500S 2023-03-17T16:43:22.000 -101.56967 -101.56388 -19.19582 -19.18744 -19.17764 -19.17673 -19.13490 -14.57099 -10.32939 -10.27480 -10.26157 -10.25782 -10.25317 -10.25053 -10.23131 -10.22073 -10.21203 -10.20548 -10.20417 -10.20025 -10.19964 -10.19902 -9.48446 -9.47858 -7.24844 -7.24243 -7.23968 -7.23918 -7.23384 -7.23345 -1.24799 -1.12698 -1.11195 -1.07301 -1.04080 -0.91996 -0.90723 -0.88397 -0.84438 -0.82370 -0.80325 -0.76985 -0.75893 -0.73959 -0.70881 -0.66259 -0.64408 -0.63561 -0.61874 -0.59416 -0.57519 -0.56682 -0.55748 -0.54653 -0.52246 -0.51952 -0.51654 -0.50651 -0.50127 -0.48778 -0.47162 -0.46486 -0.45276 -0.45082 -0.43902 -0.43541 -0.43308 -0.41646 -0.40876 -0.40500 -0.39461 -0.38691 -0.37463 -0.37050 -0.36637 -0.34276 -0.34165 -0.33565 -0.33380 -0.32723 -0.32555 -0.32169 -0.31424 -0.28631 -0.27515 -0.26754 -0.25966 -0.11345 -0.05193 -0.04038 -0.03862 -0.02224 -0.01621 -0.00285 0.00161 0.00943 0.01349 0.02328 0.02545 0.02970 0.03456 0.03997 0.04220 0.04521 0.05425 0.05698 0.05804 0.05982 0.06594 0.07408 0.07716 0.08483 0.08604 0.09119 0.09328 0.09628 0.10056 0.10332 0.10444 0.10810 0.11354 0.11514 0.11976 0.12212 0.12557 0.12707 0.12972 0.13203 0.13578 0.14270 0.14518 0.14992 0.15166 0.15680 0.15810 0.16231 0.16485 0.16721 0.16976 0.17227 0.17662 0.17820 0.18348 0.18459 0.18868 0.19086 0.19428 0.19756 0.19921 0.20181 0.20513 0.20547 0.21025 0.21331 0.21683 0.21765 0.21984 0.22410 0.22506 0.23355 0.23411 0.23817 0.24057 0.24431 0.24824 0.24962 0.25055 0.25402 0.25834 0.26262 0.26662 0.26901 0.26987 0.27334 0.28033 0.28284 0.28685 0.28793 0.29056 0.29219 0.29640 0.29821 0.29853 0.30300 0.30678 0.31186 0.31545 0.31827 0.32014 0.32370 0.32899 0.33100 0.33676 0.33769 0.34749 0.34804 0.35298 0.35413 0.35636 0.36086 0.36846 0.37074 0.37470 0.37966 0.38565 0.38861 0.39271 0.39707 0.40007 0.40315 0.40738 0.40895 0.41195 0.41626 0.42066 0.42681 0.43021 0.43170 0.43452 0.44218 0.44554 0.44914 0.45151 0.45842 0.45945 0.46181 0.46715 0.46888 0.48156 0.48584 0.48693 0.49280 0.49636 0.50334 0.50638 0.50954 0.51460 0.51597 0.52149 0.52755 0.53625 0.53863 0.54434 0.54898 0.55330 0.55821 0.56020 0.56206 0.56474 0.56834 0.57133 0.57399 0.58190 0.58538 0.58690 0.59681 0.59845 0.60349 0.60835 0.61343 0.61519 0.61941 0.62361 0.62568 0.63018 0.63822 0.63955 0.64503 0.64980 0.65444 0.66013 0.66987 0.67505 0.68144 0.68568 0.69098 0.69743 0.69946 0.70097 0.70238 0.70917 0.71352 0.71909 0.72550 0.72881 0.73580 0.74170 0.74481 0.75432 0.75649 0.76748 0.76939 0.77171 0.77936 0.78893 0.79400 0.79876 0.80369 0.81121 0.82353 0.82879 0.83232 0.83814 0.84982 0.85833 0.86203 0.86301 0.87504 0.87810 0.88301 0.89160 0.89725 0.90384 0.91755 0.92018 0.92143 0.92529 0.93990 0.94279 0.94806 0.95861 0.96278 0.96480 0.97226 0.98466 0.98831 0.99256 0.99690 1.00305 1.01241 1.02216 1.02866 1.03304 1.04464 1.05007 1.05264 1.05501 1.06556 1.06822 1.07285 1.08208 1.08912 1.09527 1.09839 1.10024 1.10586 1.10902 1.11185 1.11384 1.11963 1.12622 1.12670 1.12955 1.14092 1.14127 1.14805 1.15138 1.15645 1.16063 1.16931 1.17308 1.17651 1.17877 1.18504 1.19421 1.19587 1.20052 1.20369 1.20724 1.21026 1.21727 1.22207 1.22581 1.22821 1.23518 1.23867 1.24280 1.24831 1.25307 1.25789 1.26190 1.27351 1.28244 1.28406 1.28628 1.29683 1.29788 1.30187 1.30444 1.31117 1.31444 1.32037 1.32875 1.33304 1.33547 1.34212 1.34524 1.34967 1.35575 1.36389 1.36618 1.37037 1.37662 1.37937 1.38504 1.38961 1.39768 1.40597 1.41204 1.41558 1.42402 1.43179 1.43772 1.44222 1.44534 1.45618 1.46570 1.47498 1.47886 1.48365 1.48992 1.49667 1.50434 1.50830 1.51267 1.52884 1.53000 1.53668 1.54637 1.54866 1.56113 1.56530 1.57736 1.58882 1.59953 1.60557 1.61595 1.61921 1.63256 1.64100 1.64289 1.65627 1.65821 1.66915 1.67956 1.68653 1.70057 1.70801 1.71375 1.72087 1.72951 1.73706 1.74856 1.75358 1.75565 1.76978 1.78493 1.78901 1.80542 1.81619 1.83738 1.84921 1.85987 1.87480 1.87993 1.89657 1.90361 1.91489 1.91843 1.93245 1.94108 1.95796 1.97833 1.98179 1.98628 1.98671 2.00233 2.00753 2.01638 2.02603 2.04139 2.04414 2.04783 2.05534 2.07141 2.07446 2.08343 2.09154 2.09374 2.10242 2.11688 2.12539 2.13575 2.14209 2.14514 2.15986 2.16186 2.18221 2.18879 2.19526 2.19915 2.20097 2.21071 2.21367 2.23270 2.24610 2.25929 2.26274 2.28821 2.30043 2.30882 2.32478 2.33003 2.34013 2.35046 2.35201 2.37573 2.38492 2.40325 2.40675 2.40972 2.41857 2.43710 2.44376 2.45308 2.46653 2.48950 2.49401 2.51752 2.52627 2.53304 2.54926 2.56377 2.57800 2.59761 2.60641 2.62483 2.62891 2.65024 2.65259 2.66232 2.66730 2.67879 2.70701 2.72672 2.73042 2.74446 2.75901 2.77536 2.79245 2.79612 2.79676 2.79800 2.81468 2.81684 2.82921 2.83301 2.84359 2.85724 2.86217 2.86459 2.87220 2.87584 2.89217 2.90047 2.90704 2.91484 2.92117 2.92457 2.92708 2.93970 2.94508 2.94931 2.95372 2.95947 2.97131 2.98759 2.99025 3.00454 3.01160 3.01754 3.04193 3.04748 3.05583 3.06969 3.07379 3.08793 3.09646 3.10627 3.11806 3.12839 3.14155 3.15204 3.16651 3.18180 3.19234 3.19652 3.20547 3.21283 3.22626 3.23486 3.24771 3.25194 3.26385 3.26815 3.28404 3.28914 3.29600 3.29862 3.32496 3.32664 3.33268 3.34541 3.34936 3.35355 3.35781 3.36769 3.37625 3.39136 3.39874 3.40162 3.41220 3.42323 3.43055 3.43358 3.44970 3.46055 3.46197 3.47152 3.48953 3.50360 3.52590 3.52715 3.53500 3.54191 3.54748 3.55853 3.57134 3.57429 3.57645 3.59027 3.59350 3.60078 3.61284 3.62581 3.62650 3.63905 3.65116 3.65540 3.66338 3.68104 3.69532 3.69980 3.70473 3.70781 3.72346 3.73501 3.75829 3.77536 3.78065 3.79629 3.80491 3.81733 3.84711 3.86008 3.87079 3.88275 3.89205 3.90761 3.90928 3.93213 3.93888 3.94707 3.97004 3.99108 4.00231 4.02036 4.04456 4.06938 4.08537 4.09578 4.10519 4.11392 4.15482 4.15856 4.18304 4.19294 4.19873 4.22177 4.22365 4.23515 4.24920 4.25766 4.26613 4.27311 4.28656 4.30037 4.30463 4.31190 4.31560 4.32040 4.32952 4.34154 4.35053 4.36040 4.36735 4.39276 4.40871 4.42520 4.43492 4.45377 4.45798 4.46643 4.48196 4.48785 4.50264 4.51715 4.52806 4.54479 4.55209 4.56413 4.57363 4.59442 4.61796 4.62759 4.64163 4.67457 4.71586 4.72914 4.74234 4.76581 4.77205 4.80732 4.81407 4.86629 4.88182 4.91674 4.94413 4.95664 4.99750 5.00690 5.01807 5.03074 5.06333 5.07247 5.07458 5.09355 5.10068 5.11912 5.13057 5.14818 5.19092 5.19490 5.20027 5.20768 5.22784 5.23842 5.24522 5.26027 5.26525 5.29172 5.32470 5.33603 5.35373 5.36512 5.38880 5.39300 5.41761 5.45271 5.46385 5.47300 5.47789 5.51118 5.53715 5.54005 5.56376 5.57776 5.59197 5.61862 5.62541 5.62997 5.63239 5.65280 5.67783 5.70059 5.75426 5.76672 5.78675 5.79556 5.82492 5.82696 5.84549 5.84940 5.88417 5.91550 5.91741 5.92701 5.98042 6.02342 6.05777 6.10041 6.12671 6.13388 6.23562 6.31849 6.32903 6.34374 6.36627 6.39272 6.43300 6.52248 6.58404 6.63415 6.73483 6.81812 6.89703 6.98261 7.03887 7.08579 7.09230 7.10813 7.11889 7.14028 7.14488 7.15801 7.16541 7.19127 7.21572 7.24279 7.26713 7.27080 7.27709 7.28081 7.30607 7.32030 7.33676 7.34462 7.35859 7.36693 7.37391 7.40937 7.41368 7.42017 7.42535 7.44528 7.46099 7.48357 7.51136 7.54785 7.55277 7.57709 7.60011 7.61483 7.62996 7.65422 7.66454 7.68065 7.69250 7.81232 7.83457 7.84223 7.84920 7.88039 7.91583 7.91606 7.92232 7.92990 7.94632 7.95756 7.96299 8.00042 8.03856 8.07516 8.10741 8.15673 8.18838 8.22262 8.24960 8.26564 8.30044 8.34681 8.39672 8.41567 8.42694 8.48876 8.54708 8.67128 8.75626 9.35343 9.37601 10.02009 10.07661 10.33325 10.38495 10.73436 11.21021 11.25941 14.29130 14.33661 14.36240 14.38375 14.39136 14.41765 14.43606 14.43956 14.45298 14.49892 14.54111 14.57815 14.60103 14.61866 14.65566 14.67367 14.76760 14.85406 14.92863 14.98778 15.03069 15.07041 15.10715 15.20212 15.41333 23.90309 24.16108 24.29541 24.92429 24.92583 24.93679 25.00949 25.09640 25.33456 25.34910 25.38977 25.43695 25.77834 25.78469 26.02128 26.21099 27.04049 27.24893 28.07070 28.41030 36.11821 50.21944 50.29281 50.31650 50.48093 50.50043 216.02732 216.09235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Cl Cl O O O O O N C C C C C C C C C C C C C C H H H H H H H H H -0.477570 -0.322528 -0.730558 -0.500256 -0.804539 -0.462037 -0.435437 -0.102512 0.544321 0.664791 0.250518 -0.249037 -0.544499 0.073832 -0.793863 0.840689 1.835818 0.055011 -1.111503 -0.676000 1.426243 -0.066796 0.170924 0.199011 0.184204 0.175830 0.172971 0.173108 0.173294 0.172560 0.164011 -0.00000 5.6651 -1.3508 -5.3712 7.9226 -156.0471 -150.0963 -134.3267 15.3539 14.0976 6.3836 -9.2237 -3.2729 12.4967 15.3539 14.0976 6.3836 -71.7791 -25.8769 -16.0545 30.0283 -86.9069 -98.6453 14.7094 1.9021 -11.7416 -20.3838 -11797.0706 -1491.3014 -946.4843 428.7504 591.2873 153.7969 21.9402 -17.2603 10.4363 -2433.7697 -2005.4727 -408.6625 113.4022 78.3168 1.2315 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS27 APULGAR 2023-03-17T00:00:00.000 0 Single Point bifenox CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1890.5166559 RMSD=8.922e-09 Dipole=-2.4054179,0.2554386,1.9658172 Quadrupole=-13.3530993,1.834366,11.5187333,-7.5254388,8.2309242,-7.1251163 PG=C01 [X(C14H9Cl2N1O5)] 0 -2.0939072675 -0.5792019406 -2.3225445464 0 -6.017442078 2.4044692061 -0.0485221407 0 -1.2065585525 -0.9823351747 0.5097907256 0 4.1540199491 -1.8743368629 1.5798651717 0 3.6432929902 -2.9226284648 -0.3526103691 0 4.8875122001 0.0124840413 -0.4350842019 0 4.2483344044 2.0540842485 -0.0968493613 0 4.0185567304 0.8467121078 -0.1705126224 0 2.4056725147 -0.9793984436 0.2967796422 0 0.0520274704 -0.467541031 0.3451173614 0 2.6602257708 0.3794332122 0.0497087289 0 1.0936065125 -1.3959915936 0.4403721041 0 0.3082483885 0.8835204399 0.1057603334 0 1.6205124473 1.3021149242 -0.0422093851 0 -2.3085228785 -0.1448728809 0.3647849686 0 3.478525776 -2.021109919 0.4429985786 0 -2.8525760351 0.0984310357 -0.8971235539 0 -2.9041107309 0.3928210157 1.4975997196 0 -3.9932964471 0.882630626 -1.0329297998 0 -4.0459681144 1.1785588244 1.3815963983 0 -4.5723323286 1.411810609 0.115240388 0 5.2418162076 -2.8104520108 1.8129430585 0 0.863108098 -2.4347502256 0.6402133353 0 -0.4990096755 1.5986769237 0.0268708575 0 1.8398760317 2.339992741 -0.2505262392 0 -2.4634566233 0.1905045201 2.4657158187 0 -4.4152106439 1.0713965344 -2.0105843973 0 -4.5136377986 1.6000121702 2.261336236 0 5.9812643314 -2.7164900906 1.0170609443 0 4.8543773889 -3.8282980503 1.8553845185 0 5.6665419895 -2.5197310351 2.7701092971