Gaussian 16 GINC-HIRUELA ALCAMI Optimization Triflumuron CONF10 water EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 91 91 596 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C15H10ClF3N2O3)] C1[X(C15H10ClF3N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 348.62030959999976 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6905,-.8174,-2.2284;-7.4376,-.0742,-.2767;-5.8972,1.3555,-.7475;-6.0802,.605,1.251;-5.406,-.7824,-.3552;2.292,.6331,-1.0244;.5834,-.9581,2.3863;.0931,-.2304,.2754;2.2725,-.2474,1.0779;-1.2915,-.3976,.2053;-1.8851,-.0371,-1.0071;-2.096,-.8929,1.2309;4.3523,.4868,.1379;-4.0314,-.6292,-.1607;-3.2483,-.1492,-1.1953;-3.466,-1.0046,1.0415;2.8824,.3024,-.0121;.9141,-.5057,1.3062;5.2438,.0618,-.846;4.8568,1.1448,1.2574;6.6044,.2861,-.7159;6.2145,1.3856,1.387;7.0862,.9553,.399;-6.1818,.2643,-.0343;-1.27,.3386,-1.8156;-1.6832,-1.1941,2.1785;.5349,.1496,-.5575;-3.6872,.1258,-2.145;-4.081,-1.3995,1.8395;4.1797,1.4911,2.0281;2.8621,-.5148,1.8565;7.2857,-.0622,-1.4798;6.5872,1.9069,2.2577;8.1491,1.133,.4915; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461322/Gau-175495.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461322/" chk=opt-b3lyp-pople.chk #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 Triflumuron CONF10 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 32 33 34 35 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 19 20 20 21 21 22 22 23 19 24 24 24 14 24 17 18 10 18 27 17 18 31 11 12 15 25 16 26 17 19 20 15 16 28 29 21 22 30 23 32 23 33 34 1.7293 1.323 1.3343 1.3336 1.3967 1.3419 1.2175 1.2168 1.3964 1.3463 1.0165 1.3647 1.4014 1.0126 1.3973 1.3944 1.3808 1.0831 1.3876 1.0767 1.4891 1.394 1.3932 1.3835 1.3805 1.0818 1.0821 1.3851 1.3849 1.0827 1.3867 1.0813 1.3861 1.0811 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 10 10 18 17 17 18 8 8 11 10 10 15 10 10 16 17 17 19 5 5 15 11 11 14 12 12 14 6 6 9 7 7 8 1 1 13 13 13 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 4 5 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 23 23 23 24 24 24 24 24 24 24 18 27 27 18 31 31 11 12 12 15 25 25 16 26 26 19 20 20 15 16 16 14 28 28 14 29 29 9 13 13 8 9 9 13 21 21 22 30 30 23 32 32 23 33 33 22 34 34 3 4 5 4 5 5 116.752 128.2148 115.7642 116.0208 129.6057 117.408 112.9854 115.7118 125.2908 118.9963 121.1123 119.7339 119.1537 119.8629 121.7042 118.4328 121.4925 119.7961 118.6622 119.4045 119.6371 120.9142 119.0214 119.9687 121.0061 120.0857 119.3355 120.5742 123.8335 121.9208 114.2417 126.1513 118.4598 115.3861 120.9726 118.1483 120.83 120.8124 119.7779 119.3983 119.6712 120.0298 120.2987 119.7301 119.811 120.4588 120.2867 119.3133 120.3993 108.2911 108.3186 107.7791 106.8585 112.7536 112.6869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D66 D67 D68 D69 D70 D71 D72 D73 24 24 14 14 14 18 18 27 27 10 10 27 27 18 18 31 31 17 17 31 31 8 8 12 12 8 8 11 11 10 10 25 25 10 10 26 26 19 19 20 20 17 17 20 20 17 17 19 19 5 5 16 16 5 5 15 15 1 1 13 13 13 13 30 30 19 19 32 32 20 20 33 33 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 24 24 24 10 10 10 10 18 18 18 18 17 17 17 17 18 18 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 16 2 3 4 11 12 11 12 7 9 7 9 6 13 6 13 7 8 7 8 15 25 15 25 16 26 16 26 14 28 14 28 14 29 14 29 6 9 6 9 1 21 1 21 22 30 22 30 11 28 11 28 12 29 12 29 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 34 -91.064 91.3294 -179.543 60.9923 -60.0845 -179.3487 0.2575 0.8187 -179.575 -0.1463 179.2337 179.6859 -0.9341 -2.3391 176.9457 178.0188 -2.6965 -177.0467 3.5227 2.6082 -176.8224 -179.5942 0.3076 0.7733 -179.325 179.6029 -0.2952 -0.8026 179.2992 -0.0851 -179.3823 -179.9874 0.7154 0.1558 179.3762 -179.9427 -0.7223 -49.4981 131.2019 127.9152 -51.3848 -5.0904 177.5061 177.4678 0.0643 -176.8321 1.9342 0.6542 179.4205 -178.1586 1.131 -0.5834 178.7063 178.1199 -1.0908 0.5502 -178.6604 -178.2178 1.6085 -0.7426 179.0837 -0.6871 179.3531 -179.458 0.5822 0.7122 -179.6004 -179.1137 0.5737 -0.0042 -179.6882 179.9553 0.2714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 620 A 596 A 961 620 2061.5534029500 34 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= 596 RedAO= T EigKep= 1.10D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 7.80D-07 NBFU= 595 Berny optimization. local minimum Step number 38 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00628 0.00671 0.00747 0.01565 0.01779 0.01848 0.01964 0.02021 0.02056 0.02147 0.02214 0.02221 0.02238 0.02248 0.02266 0.02267 0.02277 0.02278 0.02280 0.02291 0.02317 0.02346 0.02399 0.02539 0.02667 0.02898 0.05116 0.05407 0.13732 0.15214 0.15532 0.15788 0.15939 0.15997 0.16001 0.16007 0.16040 0.16100 0.16303 0.17935 0.18426 0.20631 0.21773 0.22009 0.22687 0.23108 0.23165 0.23489 0.24212 0.24449 0.24845 0.24987 0.25164 0.25407 0.25931 0.27342 0.28902 0.29933 0.30981 0.32249 0.35522 0.35659 0.35681 0.35771 0.35804 0.35817 0.35861 0.35876 0.38268 0.38751 0.42558 0.42686 0.43260 0.43714 0.44010 0.45081 0.45573 0.46252 0.46920 0.47128 0.47937 0.47998 0.48531 0.48639 0.48980 0.50880 0.52568 0.54338 0.57600 0.59434 0.60055 0.61674 0.65204 0.94414 0.97065 -2.25495688e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.33243 2.52952 2.55570 2.55546 2.68123 2.54545 2.32262 2.32156 2.66476 2.55613 1.92688 2.59522 2.67256 1.91555 2.65158 2.64661 2.62352 2.04861 2.63260 2.03718 2.82790 2.64666 2.64751 2.62208 2.61680 2.04545 2.04576 2.62758 2.62877 2.04771 2.63339 2.04548 2.63260 2.04665 2.04754 2.04154 2.23468 2.03632 2.01118 2.26776 2.05278 1.96252 2.03007 2.16454 2.08840 2.10452 2.08818 2.09049 2.08992 2.10590 2.08736 2.13342 2.08098 2.06767 2.07704 2.07752 2.12727 2.07169 2.11224 2.09925 2.08453 2.10365 2.09500 2.15162 2.13278 1.99857 2.20567 2.06201 2.01550 2.11306 2.05551 2.11374 2.10864 2.07978 2.09456 2.08597 2.09181 2.10540 2.09050 2.09117 2.10152 2.09967 2.08219 2.10131 1.88431 1.88466 1.88508 1.85760 1.97476 1.97384 -1.58987 1.60647 -3.13676 1.06168 -1.05213 -2.93015 0.23184 0.16076 -2.96043 0.00640 -3.13898 -3.08512 0.05267 -0.06185 3.05742 3.09827 -0.06566 -3.11727 0.02779 0.00657 -3.13156 -3.12124 0.02323 0.00089 -3.13782 3.12190 -0.01628 0.00136 -3.13683 0.00187 -3.13569 3.14058 0.00302 -0.00635 3.13864 3.13187 -0.00633 -0.92569 2.23797 2.16432 -0.95521 -0.10114 3.08629 3.09165 -0.00409 -3.07442 0.04506 0.01755 3.13702 -3.09229 0.04529 -0.00708 3.13051 3.09456 -0.05040 0.00936 -3.13560 -3.10905 0.02700 -0.01183 3.12421 -0.01494 3.12659 -3.13423 0.00731 0.01461 -3.13335 -3.12139 0.01383 -0.00138 -3.13653 3.14027 0.00512 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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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-0.00007 0.00004 0.00008 -0.00011 -0.00002 0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00008 -0.00001 -0.00002 0.00006 0.00006 -0.00241 -0.00225 -0.00115 -0.00116 -0.00122 -0.00469 -0.00519 -0.00260 -0.00311 0.00028 -0.00009 -0.00178 -0.00216 -0.00001 0.00011 0.00068 0.00080 0.00047 0.00081 -0.00019 0.00015 -0.00041 -0.00030 0.00007 0.00018 0.00048 0.00029 -0.00004 -0.00023 0.00000 -0.00009 -0.00010 -0.00020 -0.00007 -0.00007 0.00012 0.00011 -0.00134 -0.00146 -0.00126 -0.00138 0.00017 0.00007 0.00010 -0.00000 -0.00006 -0.00002 0.00001 0.00005 0.00003 0.00012 -0.00011 -0.00002 -0.00001 -0.00001 0.00015 0.00015 -0.00009 -0.00010 0.00000 -0.00001 -0.00002 -0.00002 -0.00006 -0.00006 -0.00001 -0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00003 0.00018 -0.00002 0.00003 -0.00009 0.00005 0.00005 0.00001 0.00006 0.00009 -0.00002 -0.00001 0.00004 -0.00011 0.00000 -0.00009 0.00001 0.00004 0.00000 -0.00007 -0.00000 -0.00011 -0.00004 0.00005 -0.00004 -0.00000 -0.00000 -0.00000 -0.00006 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00031 -0.00019 0.00002 0.00009 -0.00005 0.00006 -0.00001 0.00005 -0.00019 0.00013 -0.00006 -0.00010 0.00016 -0.00005 -0.00007 0.00011 0.00005 0.00005 -0.00010 0.00014 -0.00030 0.00017 -0.00010 0.00008 0.00002 -0.00010 0.00017 -0.00008 -0.00003 0.00003 -0.00000 -0.00001 -0.00006 0.00007 -0.00003 -0.00010 0.00012 0.00002 -0.00000 -0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00008 0.00001 0.00004 -0.00007 -0.00004 0.00207 0.00192 0.00133 0.00138 0.00142 0.00474 0.00521 0.00277 0.00325 -0.00022 0.00015 0.00172 0.00209 -0.00008 -0.00019 -0.00067 -0.00077 -0.00029 -0.00063 0.00027 -0.00006 0.00038 0.00028 -0.00008 -0.00018 -0.00044 -0.00026 0.00005 0.00023 -0.00001 0.00009 0.00009 0.00019 0.00007 0.00006 -0.00011 -0.00012 0.00145 0.00155 0.00137 0.00148 -0.00022 -0.00008 -0.00015 -0.00001 0.00006 0.00002 -0.00001 -0.00004 -0.00000 -0.00011 0.00014 0.00003 -0.00001 0.00000 -0.00017 -0.00015 0.00014 0.00014 0.00001 0.00001 0.00003 0.00004 0.00006 0.00007 0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00002 -0.00004 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00003 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00000 0.00001 -0.00001 0.00002 -0.00034 -0.00034 0.00019 0.00023 0.00020 0.00004 0.00002 0.00017 0.00015 0.00006 0.00005 -0.00006 -0.00007 -0.00009 -0.00008 0.00001 0.00003 0.00018 0.00019 0.00008 0.00009 -0.00003 -0.00003 -0.00001 -0.00000 0.00004 0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00011 0.00010 0.00011 0.00010 -0.00004 -0.00001 -0.00005 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 0.00003 0.00002 -0.00002 -0.00000 -0.00002 -0.00000 0.00004 0.00004 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 3.33244 2.52952 2.55571 2.55547 2.68123 2.54545 2.32262 2.32156 2.66475 2.55612 1.92688 2.59522 2.67256 1.91556 2.65157 2.64662 2.62352 2.04861 2.63259 2.03718 2.82790 2.64666 2.64751 2.62208 2.61680 2.04545 2.04575 2.62758 2.62877 2.04771 2.63338 2.04548 2.63260 2.04665 2.04753 2.04152 2.23469 2.03631 2.01119 2.26775 2.05279 1.96252 2.03006 2.16455 2.08840 2.10452 2.08817 2.09050 2.08993 2.10590 2.08736 2.13343 2.08098 2.06765 2.07701 2.07755 2.12728 2.07169 2.11224 2.09924 2.08452 2.10365 2.09501 2.15161 2.13278 1.99857 2.20568 2.06201 2.01550 2.11307 2.05550 2.11375 2.10864 2.07978 2.09455 2.08597 2.09180 2.10540 2.09050 2.09117 2.10152 2.09967 2.08219 2.10131 1.88428 1.88466 1.88508 1.85761 1.97475 1.97386 -1.59020 1.60614 -3.13657 1.06191 -1.05193 -2.93011 0.23186 0.16093 -2.96028 0.00646 -3.13893 -3.08519 0.05260 -0.06194 3.05734 3.09828 -0.06563 -3.11709 0.02797 0.00665 -3.13147 -3.12127 0.02321 0.00088 -3.13782 3.12194 -0.01625 0.00137 -3.13682 0.00186 -3.13569 3.14056 0.00302 -0.00634 3.13862 3.13188 -0.00634 -0.92558 2.23807 2.16444 -0.95510 -0.10119 3.08629 3.09161 -0.00411 -3.07442 0.04506 0.01755 3.13703 -3.09227 0.04531 -0.00705 3.13052 3.09454 -0.05041 0.00934 -3.13561 -3.10900 0.02704 -0.01182 3.12421 -0.01493 3.12661 -3.13422 0.00732 0.01461 -3.13336 -3.12138 0.01384 -0.00139 -3.13653 3.14026 0.00511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000742 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.522644e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 19 20 20 21 21 22 22 23 19 24 24 24 14 24 17 18 10 18 27 17 18 31 11 12 15 25 16 26 17 19 20 15 16 28 29 21 22 30 23 32 23 33 34 1.7634 1.3386 1.3524 1.3523 1.4188 1.347 1.2291 1.2285 1.4101 1.3526 1.0197 1.3733 1.4143 1.0137 1.4032 1.4005 1.3883 1.0841 1.3931 1.078 1.4965 1.4005 1.401 1.3875 1.3847 1.0824 1.0826 1.3905 1.3911 1.0836 1.3935 1.0824 1.3931 1.083 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 10 10 18 17 17 18 8 8 11 10 10 15 10 10 16 17 17 19 5 5 15 11 11 14 12 12 14 6 6 9 7 7 8 1 1 13 13 13 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 4 5 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 23 23 23 24 24 24 24 24 24 24 18 27 27 18 31 31 11 12 12 15 25 25 16 26 26 19 20 20 15 16 16 14 28 28 14 29 29 9 13 13 8 9 9 13 21 21 22 30 30 23 32 32 23 33 33 22 34 34 3 4 5 4 5 5 116.9714 128.038 116.6726 115.2321 129.9329 117.6154 112.4444 116.3143 124.0189 119.6566 120.5801 119.6437 119.776 119.7438 120.6592 119.5967 122.236 119.2314 118.4685 119.0056 119.0332 121.8839 118.6992 121.0223 120.278 119.4346 120.5304 120.0347 123.2786 122.1991 114.5095 126.3754 118.1447 115.4795 121.0693 117.7723 121.1085 120.816 119.1626 120.0093 119.5171 119.8516 120.6305 119.7766 119.8154 120.4081 120.3022 119.3006 120.3962 107.9629 107.9829 108.0073 106.4326 113.1452 113.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 24 24 14 14 14 18 18 27 27 10 10 27 27 18 18 31 31 17 17 31 31 8 8 12 12 8 8 11 11 10 10 25 25 10 10 26 26 19 19 20 20 17 17 20 20 17 17 19 19 5 5 16 16 5 5 15 15 1 1 13 13 13 13 30 30 19 19 32 32 20 20 33 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 24 24 24 10 10 10 10 18 18 18 18 17 17 17 17 18 18 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 15 16 2 3 4 11 12 11 12 7 9 7 9 6 13 6 13 7 8 7 8 15 25 15 25 16 26 16 26 14 28 14 28 14 29 14 29 6 9 6 9 1 21 1 21 22 30 22 30 11 28 11 28 12 29 12 29 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 -91.0927 92.0442 -179.7229 60.8297 -60.2826 -167.8855 13.2837 9.2107 -169.6201 0.3668 -179.8505 -176.7646 3.018 -3.5435 175.177 177.5176 -3.7619 -178.6064 1.5921 0.3763 -179.4252 -178.8338 1.3311 0.051 -179.7841 178.8717 -0.933 0.0777 -179.727 0.1071 -179.6616 179.9419 0.1732 -0.3637 179.8306 179.4431 -0.3626 -53.0379 128.2263 124.0066 -54.7292 -5.7951 176.8316 177.1388 -0.2345 -176.151 2.5817 1.0053 179.7379 -177.1754 2.5951 -0.4055 179.365 177.3054 -2.8879 0.5364 -179.6569 -178.1352 1.547 -0.6779 179.0042 -0.8559 179.1406 -179.5779 0.4186 0.8371 -179.5277 -178.8425 0.7927 -0.079 -179.7101 179.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0330983201 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.6904,-.8174,-2.2284;-7.4376,-.0742,-.2767;-5.8972,1.3555,-.7475;-6.0802,.605,1.251;-5.406,-.7824,-.3552;2.292,.6331,-1.0243;.5834,-.9581,2.3863;.0931,-.2304,.2754;2.2725,-.2474,1.0779;-1.2915,-.3976,.2053;-1.8851,-.0371,-1.0071;-2.096,-.8929,1.2309;4.3523,.4868,.1379;-4.0314,-.6292,-.1607;-3.2483,-.1492,-1.1953;-3.466,-1.0045,1.0415;2.8823,.3024,-.0122;.9141,-.5057,1.3062;5.2438,.0618,-.846;4.8568,1.1449,1.2574;6.6044,.2861,-.7159;6.2145,1.3856,1.387;7.0862,.9553,.399;-6.1818,.2643,-.0343;-1.27,.3386,-1.8156;-1.6832,-1.1941,2.1785;.5349,.1496,-.5575;-3.6872,.1258,-2.145;-4.081,-1.3995,1.8395;4.1797,1.4911,2.0281;2.8621,-.5148,1.8565;7.2857,-.0622,-1.4798;6.5872,1.9069,2.2577;8.149,1.1331,.4915; 0.000000 12.306528 0.000000 10.909290 2.153761 0.000000 11.407730 2.153540 2.142658 0.000000 10.268812 2.152913 2.228473 2.227001 0.000000 3.050607 9.783875 8.225658 8.675933 7.855633 0.000000 6.179255 8.497547 7.561167 6.937950 6.589336 4.133242 0.000000 5.267776 7.552466 6.280479 6.305456 5.562576 2.696322 2.286036 0.000000 4.135579 9.805627 8.523214 8.397847 7.829392 2.279272 2.251679 2.322547 0.000000 6.471706 6.173427 5.019328 5.003021 4.170312 3.926310 2.930172 1.396385 3.672322 0.000000 6.733326 5.600483 4.254877 4.807359 3.657539 4.230531 4.296123 2.365407 4.655836 1.397252 0.000000 7.617614 5.610287 4.839237 4.256494 3.672053 5.164209 2.918612 2.478680 4.418560 1.394357 2.405286 0.000000 2.722994 11.810544 10.324307 10.492416 9.852904 2.370041 4.620436 4.321431 2.397627 5.713122 6.363239 6.684263 0.000000 8.965582 3.453039 2.786525 2.777366 1.396723 6.505764 5.281238 4.166599 6.435762 2.773939 2.381990 2.398278 8.462986 0.000000 8.033565 4.289426 3.079148 3.817410 2.400458 5.597920 5.306961 3.651624 5.971305 2.419209 1.380758 2.786929 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3.406139 1.078032 6.559627 3.374234 3.880497 2.141586 5.255323 2.800795 7.697004 6.904268 8.925998 8.251881 9.168100 5.268967 4.302292 0.000000 4.695721 8.050732 6.598091 6.914822 6.075618 1.893036 3.159239 1.019662 2.422445 2.078235 2.519738 3.359821 3.918243 4.682772 3.903406 4.490036 2.430848 2.011284 4.778934 4.789059 6.131139 6.136990 6.704520 6.786532 2.270137 3.744304 0.000000 8.609263 4.202884 2.888108 4.194727 2.639550 6.211710 6.335969 4.545046 6.846653 3.411194 2.155899 3.884809 8.476953 2.147411 1.082405 3.399276 7.008121 5.818240 9.171431 9.345769 10.542396 10.692446 11.232401 3.264865 2.484547 4.962754 4.591120 0.000000 9.890310 4.197974 4.210249 2.902607 2.633286 7.311974 4.741587 4.629576 6.530094 3.402121 3.868429 2.155219 8.840635 2.142461 3.398207 1.082567 7.440256 5.122510 9.913497 9.269971 11.204394 10.638583 11.529541 3.270254 4.952496 2.475495 5.458869 4.283210 0.000000 4.907802 11.944804 10.488980 10.292712 10.106097 3.660536 4.427576 4.743251 2.783626 6.042925 6.977896 6.662789 2.148609 8.709012 8.275957 8.014095 2.684478 3.918372 3.388764 1.083600 3.870659 2.148747 3.391426 10.622561 6.841256 6.277722 4.625907 9.067297 8.643085 0.000000 4.475617 10.603322 9.443851 9.141093 8.589560 3.169384 2.385255 3.214985 1.013668 4.495356 5.595662 5.017473 2.508252 7.193152 6.870295 6.408818 2.050400 2.030342 3.647871 2.730726 4.628137 3.947887 4.747875 9.347324 5.626813 4.580314 3.421489 7.749421 7.018542 2.496346 0.000000 2.820456 14.921108 13.385373 13.757550 12.909192 5.120518 7.809306 7.478413 5.647090 8.844454 9.294851 9.893808 3.407057 11.525073 10.668555 11.196138 4.680739 7.005405 2.145532 3.869363 1.082420 3.400846 2.156524 13.668222 8.681244 9.805844 6.886017 11.157679 12.039501 4.952954 5.562488 0.000000 5.626737 14.403700 12.895288 12.741786 12.564549 5.553976 6.721819 7.126438 5.009828 8.468630 9.340198 9.118431 3.405855 11.162440 10.669400 10.478569 4.644631 6.280088 3.864582 2.146227 3.400085 1.083043 2.154324 13.077614 9.088608 8.698800 6.897131 11.409739 11.094470 2.471545 4.543862 4.299170 0.000000 4.850100 15.735140 14.176064 14.289152 13.793101 6.102694 8.123333 8.219428 6.100767 9.625432 10.302454 10.488779 3.884181 12.377357 11.686083 11.853320 5.378875 7.508523 3.383709 3.393596 2.143310 2.154586 1.083509 14.427310 9.843736 10.207094 7.785016 12.303046 12.584962 4.291149 5.750414 2.475352 2.489533 0.000000 C15H10ClF3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7522,2.2393,-.7522;-7.585,.4129,.1793;-5.9777,.9262,1.5542;-6.2055,-1.1191,.8778;-5.5598,.4463,-.607;2.2485,.9493,.6756;.4451,-2.1637,-1.4196;-.0132,-.2074,-.2915;2.1743,-1.0089,-.5115;-1.4159,-.1112,-.3988;-1.9846,1.1193,-.0363;-2.2438,-1.1617,-.8142;4.2934,-.2458,.3589;-4.1594,.2469,-.4967;-3.3597,1.3035,-.085;-3.6235,-.9755,-.8655;2.8226,-.0248,.1938;.7955,-1.1763,-.7781;5.2379,.7335,.0265;4.746,-1.4468,.9205;6.5948,.5281,.2502;6.1,-1.6547,1.1626;7.0225,-.6659,.8275;-6.3038,.17,.4814;-1.3433,1.9334,.2819;-1.8245,-2.1151,-1.0921;.4643,.5642,.1738;-3.8056,2.2514,.1878;-4.2751,-1.7779,-1.1873;4.0245,-2.2105,1.1859;2.7377,-1.7545,-.904;7.3087,1.2922,-.0293;6.4306,-2.5838,1.6102;8.0799,-.8191,1.0073; 0.6987455 0.0634807 0.0611348 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= 586 586 586 586 586 MxSgAt= 34 MxSgA2= 34. 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= 596 RedAO= T EigKep= 1.15D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 9.85D-07 NBFU= 595 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= 586 586 586 586 586 MxSgAt= 34 MxSgA2= 34. 1 3.22453192e+00 -5.79177210e-01 4.75570980e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 9 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002722923 -0.008574703 -0.013124146 -0.014786555 -0.003461123 -0.002716587 0.002688358 0.013120304 -0.008074573 0.000503213 0.004721109 0.015339233 -0.007359323 -0.009999263 -0.004365534 -0.010251029 0.005444082 -0.013594044 -0.005134446 -0.007211259 0.016739725 0.000457640 0.001267877 -0.002819580 0.003763839 -0.001256134 0.003532891 -0.003259224 -0.000214695 -0.000743120 0.002025318 0.002396821 -0.004626778 0.000923054 -0.001496636 0.005512054 -0.002246675 0.000235863 0.000564711 0.010476987 0.001172989 0.001529997 -0.001440627 0.000693914 -0.005550316 -0.002851110 -0.003081173 0.003984762 0.009856127 -0.000961833 0.007197999 0.001628043 0.002979027 -0.008088315 0.002963437 0.003245695 0.004714509 -0.001996656 0.002436511 0.004865198 0.004208185 -0.000952297 -0.003099576 0.001425020 0.002461439 0.004124825 0.004982107 0.000750406 0.000255783 0.003113144 -0.005331899 -0.001741139 0.000994863 0.000298557 -0.000487684 0.002223946 0.000230622 0.000058360 0.002842652 0.000481847 -0.000871249 -0.001871911 0.000191554 0.000233455 -0.001780229 0.000462590 -0.000347841 -0.001253542 -0.000130918 0.000141777 -0.000299256 -0.000378238 0.001101670 0.000213660 -0.000592848 -0.000878943 0.000515993 0.000773048 0.001097491 0.001447921 0.000278762 0.000134988 0.016739725 0.005046326 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1672.99187905044 -1672.99211281965 -0.000233769208 -1672.99211312555 -0.000000305904 -1672.99211519180 -0.000002066244 -1672.99211534086 -0.000000149067 -1672.99211536844 -0.000000027573 -1672.99211536930 -0.000000000859 -1672.99211536951 -0.000000000217 -1672.99211536954 -0.000000000025 -1672.99211536959 -0.000000000055 -1672.99211536952 0.000000000067 -1672.99211537 11 1.667471404391e+03 -8.026683586974e+03 2.641796343847e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548966931 LenY= 7548581911 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) PT85650.700S 2024-08-22T22:16:44.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.475135 -0.144109 -0.163607 -0.162608 -0.202166 -0.356875 -0.470345 -0.297785 -0.196454 0.133771 -0.473225 0.283161 1.447124 -0.270845 -0.123181 -0.147015 -1.408420 0.578833 0.100945 -0.345808 -0.620075 -0.155245 -0.217046 0.536603 0.171789 0.182656 0.377317 0.173484 0.172565 0.191011 0.389901 0.186697 0.174825 0.178994 -0.00000 -101.56410 -24.73485 -24.72989 -24.72985 -19.20040 -19.13446 -19.11857 -14.37747 -14.36649 -10.49155 -10.33497 -10.31992 -10.25586 -10.25066 -10.23949 -10.21502 -10.19818 -10.19487 -10.19278 -10.19235 -10.19165 -10.19011 -10.18826 -10.18743 -9.47879 -7.24338 -7.23371 -7.23317 -1.34859 -1.25607 -1.24946 -1.11935 -1.09485 -1.07235 -0.96919 -0.94787 -0.90734 -0.87403 -0.85102 -0.79316 -0.77960 -0.77060 -0.75113 -0.72549 -0.69213 -0.66685 -0.64884 -0.63563 -0.62836 -0.62611 -0.61426 -0.61193 -0.58597 -0.57201 -0.54907 -0.53593 -0.50784 -0.50209 -0.49795 -0.49773 -0.49007 -0.48518 -0.47510 -0.46978 -0.46824 -0.46181 -0.45764 -0.45577 -0.44890 -0.44259 -0.43701 -0.43571 -0.43449 -0.42766 -0.41133 -0.40773 -0.39144 -0.38583 -0.38403 -0.37151 -0.34941 -0.34812 -0.33345 -0.33069 -0.31346 -0.30801 -0.29807 -0.27812 -0.27473 -0.26336 -0.24312 -0.06660 -0.03421 -0.03310 -0.03000 -0.00607 0.00053 0.00230 0.01079 0.02011 0.02578 0.03064 0.03309 0.03744 0.04315 0.04354 0.04999 0.05067 0.05265 0.05472 0.05973 0.06492 0.06935 0.07415 0.07803 0.08057 0.08607 0.08862 0.09240 0.09628 0.09978 0.10530 0.11196 0.11276 0.11392 0.11831 0.12148 0.12572 0.12621 0.12979 0.13521 0.13911 0.13988 0.14530 0.14644 0.14969 0.15063 0.15350 0.15655 0.15896 0.16465 0.16595 0.16915 0.17213 0.17533 0.17879 0.17951 0.18472 0.18727 0.19156 0.19478 0.19574 0.19875 0.20088 0.20371 0.20758 0.20831 0.21148 0.21520 0.21673 0.22086 0.22274 0.22353 0.22546 0.23222 0.23598 0.23681 0.23846 0.24622 0.24674 0.24954 0.25523 0.25742 0.25831 0.26262 0.26543 0.26924 0.27665 0.27942 0.28263 0.28637 0.28786 0.28907 0.29083 0.29347 0.29776 0.30145 0.30439 0.30575 0.30712 0.31150 0.31759 0.32147 0.32371 0.32742 0.32754 0.33511 0.33611 0.33912 0.34279 0.34488 0.34832 0.35024 0.35723 0.36579 0.36695 0.37019 0.37334 0.38025 0.38323 0.38652 0.38824 0.40041 0.40497 0.41185 0.42199 0.43309 0.43358 0.43882 0.44757 0.45037 0.45805 0.46488 0.47468 0.47773 0.48709 0.50245 0.50659 0.52282 0.52403 0.53134 0.53301 0.53792 0.54208 0.54446 0.55051 0.56895 0.57203 0.57392 0.58054 0.58227 0.58784 0.59735 0.60348 0.61153 0.61736 0.62522 0.63114 0.63955 0.64412 0.64864 0.65197 0.65771 0.66144 0.67758 0.67786 0.68101 0.68942 0.69015 0.69838 0.69944 0.71158 0.71833 0.71945 0.72497 0.73149 0.73882 0.73989 0.74744 0.75080 0.75838 0.76091 0.78301 0.79889 0.80476 0.81319 0.81856 0.82818 0.83474 0.84150 0.84870 0.85291 0.85523 0.86382 0.87080 0.87920 0.88050 0.89386 0.89609 0.90497 0.90849 0.91410 0.91924 0.92634 0.93916 0.95112 0.95650 0.96690 0.98484 0.98860 0.99850 1.00311 1.01395 1.02064 1.02435 1.03209 1.03567 1.04162 1.05104 1.05232 1.06381 1.07062 1.07664 1.09067 1.11212 1.11421 1.12377 1.13831 1.14382 1.15145 1.16206 1.17216 1.18014 1.19604 1.20278 1.21982 1.23664 1.23862 1.24835 1.26638 1.26993 1.27936 1.28253 1.29239 1.29572 1.30770 1.31585 1.32578 1.33978 1.35550 1.36480 1.37819 1.39311 1.41522 1.41765 1.42743 1.43847 1.45077 1.46052 1.47885 1.48896 1.49844 1.50471 1.50936 1.51564 1.51937 1.52323 1.52828 1.53440 1.55671 1.55799 1.56794 1.57134 1.57520 1.58458 1.58803 1.61282 1.63985 1.64033 1.65099 1.65919 1.66073 1.67105 1.69058 1.70071 1.70726 1.72207 1.72381 1.74499 1.75497 1.76698 1.77792 1.78140 1.78672 1.79666 1.80544 1.81149 1.82680 1.83404 1.85546 1.86193 1.87937 1.89539 1.90079 1.90330 1.90924 1.91269 1.91836 1.92455 1.92619 1.95064 1.95602 1.96371 1.98036 1.98542 1.99025 1.99935 2.01300 2.02191 2.03025 2.04379 2.05040 2.06219 2.07708 2.08438 2.11067 2.15142 2.16080 2.17563 2.19726 2.21866 2.22953 2.24158 2.26755 2.27976 2.29118 2.30496 2.31504 2.32779 2.34346 2.38151 2.39115 2.40024 2.41330 2.41535 2.43393 2.45943 2.46964 2.49131 2.55026 2.57743 2.58438 2.61118 2.62133 2.63962 2.64563 2.67224 2.67705 2.68768 2.69477 2.71214 2.72604 2.72872 2.74876 2.75400 2.75817 2.75983 2.76441 2.77397 2.77724 2.78151 2.78490 2.79346 2.80155 2.80427 2.81591 2.83177 2.84424 2.84981 2.85674 2.87332 2.88446 2.89083 2.89569 2.90655 2.91163 2.93296 2.94094 2.94737 2.95299 2.97581 2.99788 3.04096 3.07019 3.07259 3.07442 3.07988 3.13299 3.17022 3.18540 3.19622 3.22629 3.23595 3.27095 3.28390 3.31787 3.33541 3.34082 3.35097 3.36293 3.38338 3.39456 3.44863 3.49245 3.49998 3.52011 3.53022 3.59095 3.60369 3.61233 3.64755 3.67427 3.69383 3.70483 3.72174 3.72989 3.73193 3.73752 3.75752 3.77048 3.78425 3.81680 3.88612 3.89854 3.90876 3.92797 3.93211 3.94491 3.99388 4.00866 4.02802 4.06228 4.06928 4.09546 4.13909 4.14505 4.15763 4.19501 4.23397 4.25880 4.50861 4.69326 4.82746 4.83739 4.84471 4.90394 4.91806 4.94139 5.05801 5.08201 5.13395 5.16355 5.25791 5.32485 5.36184 5.72770 5.74865 5.83230 6.27735 6.31871 6.33882 6.34410 6.34601 6.39937 6.49035 6.71086 6.74439 9.79570 23.47024 23.51669 23.60552 23.83232 23.84849 23.90423 23.93267 23.95333 23.95686 24.03813 24.04670 24.07268 24.10175 24.16896 24.18538 25.85533 26.21279 26.67199 35.58208 35.65097 49.90113 49.99511 50.02281 66.73571 66.74182 66.80338 215.79263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.498763 -0.148962 -0.169102 -0.166787 -0.186934 -0.370594 -0.478011 -0.263803 -0.190630 0.110632 -0.455157 0.289118 1.364682 -0.328101 -0.042893 -0.169762 -1.413572 0.528387 0.020403 -0.096340 -0.668378 -0.215130 -0.195406 0.532087 0.175797 0.183498 0.372966 0.177080 0.176897 0.191297 0.388712 0.189914 0.177619 0.181711 -0.00000 3.25590599e+00 -6.99807916e-01 5.73338353e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.2757 -1.7787 1.4573 8.5892 -125.5911 -142.1758 -151.0202 -18.2144 7.1899 -6.5370 14.0046 -2.5801 -11.4245 -18.2144 7.1899 -6.5370 426.4893 12.8219 15.0118 -40.3063 -92.3989 28.9352 -35.7988 1.4140 20.2309 -31.3522 -16494.0466 -1356.9307 -650.5004 -256.6676 310.0061 -86.1690 -43.9712 -134.1393 -16.0250 -3021.1639 -3147.0431 -344.7585 -66.9320 18.6528 -8.0004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1672.9921154 2.628E-9 3.949E-6 10.756523,-7.5973991,-3.1591239,6.7002974,12.7422071,5.3607441 C01 [X(C15H10Cl1F3N2O3)] 3.2558954 0.6916324 0.5832336 0.000002016 0.000004748 -0.000003902 -0.000001108 -0.000001499 -0.000003042 -0.000002171 -0.000000838 -0.000002775 0.000000302 -0.000003172 0.000000020 -0.000000853 0.000000346 -0.000021202 -0.000001308 0.000002859 0.000001832 0.000000793 -0.000003833 0.000001251 0.000004811 -0.000005248 -0.000001474 0.000000293 -0.000001185 -0.000002456 0.000002036 0.000002784 -0.000001366 0.000000666 0.000003075 0.000000149 -0.000003677 -0.000004915 -0.000003163 -0.000003231 0.000000670 0.000000980 0.000003252 -0.000001957 0.000008424 -0.000000317 0.000000070 -0.000000782 0.000001222 -0.000001246 -0.000003960 -0.000001552 0.000003550 0.000005198 -0.000001059 -0.000001589 -0.000009429 0.000003181 0.000008370 0.000005591 0.000002730 -0.000001847 0.000002789 -0.000001269 0.000003300 0.000000834 -0.000003271 -0.000001372 0.000003979 0.000000143 0.000001397 0.000002865 0.000002624 -0.000002707 0.000012432 0.000000776 0.000003502 -0.000000127 -0.000001659 -0.000004332 -0.000004117 -0.000001799 0.000003959 0.000000913 -0.000000390 0.000004472 -0.000001154 0.000001309 -0.000005797 -0.000003693 -0.000000737 -0.000002702 0.000004446 0.000000125 -0.000003682 -0.000000814 0.000000316 0.000006620 0.000001685 -0.000001323 -0.000003422 0.000005603 -0.000000870 0.000001623 0.000004465 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8096,-.7621,-2.2982;-7.5006,-.023,-.2188;-5.9415,1.3578,-.8511;-6.1033,.797,1.235;-5.4573,-.7609,-.2576;2.3016,.6779,-1.0305;.6267,-1.2744,2.243;.0935,-.274,.2368;2.3042,-.3939,.9944;-1.308,-.4205,.1824;-1.9148,-.1445,-1.0523;-2.0998,-.7936,1.2757;4.3817,.4811,.1291;-4.0558,-.6054,-.1003;-3.2922,-.2371,-1.1987;-3.4818,-.889,1.1276;2.9108,.268,-.0448;.9371,-.6835,1.2117;5.3109,.1149,-.8528;4.8482,1.1228,1.2838;6.6661,.3829,-.6949;6.2001,1.4092,1.4432;7.1071,1.0392,.4526;-6.2221,.3235,-.0261;-1.3013,.1409,-1.8993;-1.6511,-1.0051,2.2328;.5404,.1567,-.5721;-3.7673,-.031,-2.1492;-4.1057,-1.1789,1.9634;4.1385,1.4149,2.0488;2.895,-.7285,1.7471;7.3686,.0764,-1.4593;6.5412,1.9182,2.3362;8.163,1.2531,.5684; Gaussian 16 GINC-HIRUELA ALCAMI Optimization Triflumuron CONF10 water EM64L-G16RevC.01 96 C1[X(C15H10ClF3N2O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8096,-.7621,-2.2982;-7.5006,-.0231,-.2188;-5.9415,1.3578,-.8511;-6.1033,.797,1.235;-5.4573,-.7609,-.2576;2.3016,.6779,-1.0305;.6267,-1.2744,2.243;.0935,-.274,.2368;2.3042,-.3939,.9944;-1.308,-.4205,.1824;-1.9148,-.1445,-1.0523;-2.0998,-.7936,1.2757;4.3817,.4811,.1291;-4.0558,-.6054,-.1003;-3.2922,-.2371,-1.1987;-3.4818,-.889,1.1276;2.9108,.268,-.0448;.9371,-.6835,1.2117;5.3109,.1149,-.8528;4.8482,1.1228,1.2838;6.6661,.3829,-.6949;6.2001,1.4092,1.4432;7.1071,1.0392,.4526;-6.2221,.3235,-.0261;-1.3013,.1409,-1.8993;-1.6511,-1.0051,2.2328;.5404,.1567,-.5721;-3.7673,-.031,-2.1492;-4.1057,-1.1789,1.9634;4.1385,1.4149,2.0488;2.895,-.7285,1.7471;7.3686,.0764,-1.4593;6.5412,1.9182,2.3362;8.163,1.2531,.5684; Optimization Triflumuron CONF10 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 32 33 34 35 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 19 20 20 21 21 22 22 23 19 24 24 24 14 24 17 18 10 18 27 17 18 31 11 12 15 25 16 26 17 19 20 15 16 28 29 21 22 30 23 32 23 33 34 1.7634 1.3386 1.3524 1.3523 1.4188 1.347 1.2291 1.2285 1.4101 1.3526 1.0197 1.3733 1.4143 1.0137 1.4032 1.4005 1.3883 1.0841 1.3931 1.078 1.4965 1.4005 1.401 1.3875 1.3847 1.0824 1.0826 1.3905 1.3911 1.0836 1.3935 1.0824 1.3931 1.083 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 10 10 18 17 17 18 8 8 11 10 10 15 10 10 16 17 17 19 5 5 15 11 11 14 12 12 14 6 6 9 7 7 8 1 1 13 13 13 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 4 5 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 23 23 23 24 24 24 24 24 24 24 18 27 27 18 31 31 11 12 12 15 25 25 16 26 26 19 20 20 15 16 16 14 28 28 14 29 29 9 13 13 8 9 9 13 21 21 22 30 30 23 32 32 23 33 33 22 34 34 3 4 5 4 5 5 116.9714 128.038 116.6726 115.2321 129.9329 117.6154 112.4444 116.3143 124.0189 119.6566 120.5801 119.6437 119.776 119.7438 120.6592 119.5967 122.236 119.2314 118.4685 119.0056 119.0332 121.8839 118.6992 121.0223 120.278 119.4346 120.5304 120.0347 123.2786 122.1991 114.5095 126.3754 118.1447 115.4795 121.0693 117.7723 121.1085 120.816 119.1626 120.0093 119.5171 119.8516 120.6305 119.7766 119.8154 120.4081 120.3022 119.3006 120.3962 107.9629 107.9829 108.0073 106.4326 113.1452 113.0929 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D66 D67 D68 D69 D70 D71 D72 D73 24 24 14 14 14 18 18 27 27 10 10 27 27 18 18 31 31 17 17 31 31 8 8 12 12 8 8 11 11 10 10 25 25 10 10 26 26 19 19 20 20 17 17 20 20 17 17 19 19 5 5 16 16 5 5 15 15 1 1 13 13 13 13 30 30 19 19 32 32 20 20 33 33 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 14 14 24 24 24 10 10 10 10 18 18 18 18 17 17 17 17 18 18 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 15 16 2 3 4 11 12 11 12 7 9 7 9 6 13 6 13 7 8 7 8 15 25 15 25 16 26 16 26 14 28 14 28 14 29 14 29 6 9 6 9 1 21 1 21 22 30 22 30 11 28 11 28 12 29 12 29 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 34 -91.0927 92.0442 -179.7229 60.8297 -60.2826 -167.8855 13.2837 9.2107 -169.6201 0.3668 -179.8505 -176.7646 3.018 -3.5435 175.177 177.5176 -3.7619 -178.6064 1.5921 0.3763 -179.4252 -178.8338 1.3311 0.051 -179.7841 178.8717 -0.933 0.0777 -179.727 0.1071 -179.6616 179.9419 0.1732 -0.3637 179.8306 179.4431 -0.3626 -53.0379 128.2263 124.0066 -54.7292 -5.7951 176.8316 177.1388 -0.2345 -176.151 2.5817 1.0053 179.7379 -177.1754 2.5951 -0.4055 179.365 177.3054 -2.8879 0.5364 -179.6569 -178.1352 1.547 -0.6779 179.0042 -0.8559 179.1406 -179.5779 0.4186 0.8371 -179.5277 -178.8425 0.7927 -0.079 -179.7101 179.9245 0.2934 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00189 0.00495 0.00544 0.00632 0.00695 0.00715 0.01107 0.01410 0.01662 0.01709 0.01737 0.01769 0.01800 0.01881 0.02133 0.02153 0.02340 0.02391 0.02439 0.02493 0.02524 0.02756 0.02788 0.02836 0.02961 0.03157 0.03419 0.05457 0.05850 0.10743 0.10859 0.11034 0.11636 0.11716 0.12140 0.12469 0.12506 0.12747 0.13693 0.15287 0.16305 0.16316 0.16983 0.17125 0.18367 0.18465 0.18831 0.19193 0.19228 0.19706 0.19940 0.21097 0.22053 0.22262 0.23428 0.24053 0.24339 0.25482 0.26307 0.27795 0.28586 0.30664 0.32670 0.33448 0.34177 0.35779 0.35883 0.35933 0.36063 0.36182 0.36212 0.36347 0.36455 0.37690 0.37908 0.39176 0.40088 0.40637 0.41264 0.42153 0.42868 0.43796 0.45633 0.45891 0.46148 0.46864 0.47132 0.47589 0.49642 0.50409 0.51175 0.54138 0.55242 0.64118 0.74949 0.77104 Angle between quadratic step and forces= 62.09 degrees. 1 2 0.00023835 0.00000006 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 3.33243 2.52952 2.55570 2.55546 2.68123 2.54545 2.32262 2.32156 2.66476 2.55613 1.92688 2.59522 2.67256 1.91555 2.65158 2.64661 2.62352 2.04861 2.63260 2.03718 2.82790 2.64666 2.64751 2.62208 2.61680 2.04545 2.04576 2.62758 2.62877 2.04771 2.63339 2.04548 2.63260 2.04665 2.04754 2.04154 2.23468 2.03632 2.01118 2.26776 2.05278 1.96252 2.03007 2.16454 2.08840 2.10452 2.08818 2.09049 2.08992 2.10590 2.08736 2.13342 2.08098 2.06767 2.07704 2.07752 2.12727 2.07169 2.11224 2.09925 2.08453 2.10365 2.09500 2.15162 2.13278 1.99857 2.20567 2.06201 2.01550 2.11306 2.05551 2.11374 2.10864 2.07978 2.09456 2.08597 2.09181 2.10540 2.09050 2.09117 2.10152 2.09967 2.08219 2.10131 1.88431 1.88466 1.88508 1.85760 1.97476 1.97384 -1.58987 1.60647 -3.13676 1.06168 -1.05213 -2.93015 0.23184 0.16076 -2.96043 0.00640 -3.13898 -3.08512 0.05267 -0.06185 3.05742 3.09827 -0.06566 -3.11727 0.02779 0.00657 -3.13156 -3.12124 0.02323 0.00089 -3.13782 3.12190 -0.01628 0.00136 -3.13683 0.00187 -3.13569 3.14058 0.00302 -0.00635 3.13864 3.13187 -0.00633 -0.92569 2.23797 2.16432 -0.95521 -0.10114 3.08629 3.09165 -0.00409 -3.07442 0.04506 0.01755 3.13702 -3.09229 0.04529 -0.00708 3.13051 3.09456 -0.05040 0.00936 -3.13560 -3.10905 0.02700 -0.01183 3.12421 -0.01494 3.12659 -3.13423 0.00731 0.01461 -3.13335 -3.12139 0.01383 -0.00138 -3.13653 3.14027 0.00512 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00005 0.00005 -0.00049 -0.00050 0.00058 0.00064 0.00063 -0.00014 -0.00018 0.00017 0.00013 0.00014 0.00014 -0.00016 -0.00017 -0.00013 -0.00011 0.00004 0.00006 0.00027 0.00028 0.00012 0.00012 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00008 0.00006 0.00008 0.00006 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00006 0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00005 0.00005 -0.00049 -0.00050 0.00058 0.00064 0.00063 -0.00014 -0.00018 0.00017 0.00013 0.00014 0.00014 -0.00016 -0.00017 -0.00013 -0.00011 0.00004 0.00006 0.00027 0.00028 0.00012 0.00012 -0.00003 -0.00001 0.00001 0.00002 0.00004 0.00005 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00000 -0.00001 -0.00001 -0.00002 0.00008 0.00006 0.00008 0.00006 -0.00005 -0.00002 -0.00005 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00004 0.00004 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 3.33245 2.52952 2.55573 2.55543 2.68124 2.54545 2.32262 2.32157 2.66476 2.55611 1.92688 2.59522 2.67255 1.91556 2.65158 2.64661 2.62352 2.04861 2.63260 2.03718 2.82789 2.64666 2.64751 2.62208 2.61679 2.04545 2.04575 2.62758 2.62876 2.04771 2.63338 2.04548 2.63260 2.04665 2.04753 2.04150 2.23470 2.03631 2.01119 2.26775 2.05279 1.96252 2.03006 2.16456 2.08840 2.10451 2.08818 2.09049 2.08993 2.10590 2.08734 2.13343 2.08098 2.06765 2.07698 2.07758 2.12728 2.07170 2.11225 2.09923 2.08452 2.10364 2.09502 2.15161 2.13278 1.99857 2.20567 2.06201 2.01550 2.11307 2.05549 2.11375 2.10864 2.07978 2.09455 2.08597 2.09181 2.10540 2.09050 2.09117 2.10152 2.09966 2.08219 2.10131 1.88428 1.88468 1.88508 1.85761 1.97471 1.97389 -1.59036 1.60597 -3.13618 1.06232 -1.05150 -2.93030 0.23167 0.16092 -2.96030 0.00654 -3.13885 -3.08529 0.05250 -0.06197 3.05731 3.09830 -0.06560 -3.11700 0.02807 0.00668 -3.13144 -3.12127 0.02322 0.00090 -3.13780 3.12194 -0.01624 0.00136 -3.13682 0.00186 -3.13570 3.14055 0.00299 -0.00635 3.13863 3.13186 -0.00635 -0.92561 2.23803 2.16440 -0.95515 -0.10119 3.08628 3.09161 -0.00411 -3.07441 0.04506 0.01755 3.13702 -3.09230 0.04529 -0.00707 3.13052 3.09457 -0.05039 0.00936 -3.13560 -3.10900 0.02704 -0.01182 3.12422 -0.01493 3.12660 -3.13421 0.00732 0.01461 -3.13336 -3.12138 0.01383 -0.00139 -3.13654 3.14026 0.00511 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.001444 0.000238 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.105440e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 5 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 15 16 19 20 20 21 21 22 22 23 19 24 24 24 14 24 17 18 10 18 27 17 18 31 11 12 15 25 16 26 17 19 20 15 16 28 29 21 22 30 23 32 23 33 34 1.7634 1.3386 1.3524 1.3523 1.4188 1.347 1.2291 1.2285 1.4101 1.3526 1.0197 1.3733 1.4143 1.0137 1.4032 1.4005 1.3883 1.0841 1.3931 1.078 1.4965 1.4005 1.401 1.3875 1.3847 1.0824 1.0826 1.3905 1.3911 1.0836 1.3935 1.0824 1.3931 1.083 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 14 10 10 18 17 17 18 8 8 11 10 10 15 10 10 16 17 17 19 5 5 15 11 11 14 12 12 14 6 6 9 7 7 8 1 1 13 13 13 22 19 19 23 20 20 23 21 21 22 2 2 2 3 3 4 5 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 23 23 23 24 24 24 24 24 24 24 18 27 27 18 31 31 11 12 12 15 25 25 16 26 26 19 20 20 15 16 16 14 28 28 14 29 29 9 13 13 8 9 9 13 21 21 22 30 30 23 32 32 23 33 33 22 34 34 3 4 5 4 5 5 116.9714 128.038 116.6726 115.2321 129.9329 117.6154 112.4444 116.3143 124.0189 119.6566 120.5801 119.6437 119.776 119.7438 120.6592 119.5967 122.236 119.2314 118.4685 119.0056 119.0332 121.8839 118.6992 121.0223 120.278 119.4346 120.5304 120.0347 123.2786 122.1991 114.5095 126.3754 118.1447 115.4795 121.0693 117.7723 121.1085 120.816 119.1626 120.0093 119.5171 119.8516 120.6305 119.7766 119.8154 120.4081 120.3022 119.3006 120.3962 107.9629 107.9829 108.0073 106.4326 113.1452 113.0929 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D65 D66 D67 D68 D69 D70 D71 D72 24 24 14 14 14 18 18 27 27 10 10 27 27 18 18 31 31 17 17 31 31 8 8 12 12 8 8 11 11 10 10 25 25 10 10 26 26 19 19 20 20 17 17 20 20 17 17 19 19 5 5 16 16 5 5 15 15 1 1 13 13 13 13 30 30 19 19 32 32 20 20 33 5 5 5 5 5 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 14 14 24 24 24 10 10 10 10 18 18 18 18 17 17 17 17 18 18 18 18 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 15 15 15 15 16 16 16 16 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 15 16 2 3 4 11 12 11 12 7 9 7 9 6 13 6 13 7 8 7 8 15 25 15 25 16 26 16 26 14 28 14 28 14 29 14 29 6 9 6 9 1 21 1 21 22 30 22 30 11 28 11 28 12 29 12 29 23 32 23 32 23 33 23 33 22 34 22 34 21 34 21 -91.0927 92.0442 -179.7229 60.8297 -60.2826 -167.8855 13.2837 9.2107 -169.6201 0.3668 -179.8505 -176.7646 3.018 -3.5435 175.177 177.5176 -3.7619 -178.6064 1.5921 0.3763 -179.4252 -178.8338 1.3311 0.051 -179.7841 178.8717 -0.933 0.0777 -179.727 0.1071 -179.6616 179.9419 0.1732 -0.3637 179.8306 179.4431 -0.3626 -53.0379 128.2263 124.0066 -54.7292 -5.7951 176.8316 177.1388 -0.2345 -176.151 2.5817 1.0053 179.7379 -177.1754 2.5951 -0.4055 179.365 177.3054 -2.8879 0.5364 -179.6569 -178.1352 1.547 -0.6779 179.0042 -0.8559 179.1406 -179.5779 0.4186 0.8371 -179.5277 -178.8425 0.7927 -0.079 -179.7101 179.9245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 620 A 596 A 596 961 620 91 91 2044.4416074515 34 34 34 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 -0.0331290809 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 12.506428 0.000000 11.053218 2.176552 0.000000 11.576122 2.176726 2.166208 0.000000 10.467732 2.172766 2.252890 2.252106 0.000000 3.157680 9.860668 8.272994 8.705717 7.928929 0.000000 6.195378 8.583602 7.722832 7.113324 6.597809 4.163292 0.000000 5.376504 7.611819 6.345592 6.367380 5.593944 2.718120 2.304338 0.000000 4.153794 9.886493 8.629318 8.494859 7.870364 2.291079 2.269023 2.340012 0.000000 6.610225 6.218285 5.069484 5.058227 4.186421 3.963183 2.952652 1.410129 3.702414 0.000000 6.866649 5.648962 4.302527 4.864384 3.682527 4.295880 4.312158 2.389883 4.695821 1.403155 0.000000 7.779084 5.656418 4.889762 4.308088 3.691114 5.182327 2.932697 2.481882 4.431070 1.400525 2.423847 0.000000 2.760521 11.898055 10.406587 10.547935 9.924609 2.389596 4.653072 4.355564 2.414654 5.760939 6.436814 6.704484 0.000000 9.135147 3.495662 2.823740 2.818126 1.418848 6.551990 5.278630 4.176081 6.456961 2.768481 2.388049 2.398821 8.510252 0.000000 8.192933 4.326234 3.111744 3.859341 2.418193 5.670655 5.317826 3.677623 6.012831 2.424521 1.388305 2.802510 7.820994 1.387546 0.000000 8.972140 4.325886 3.874693 3.118740 2.416135 6.368668 4.274572 3.735494 5.808635 2.416235 2.785979 1.393113 8.044163 1.384749 2.423341 0.000000 3.121588 10.416845 8.955417 9.119853 8.433735 1.229076 3.581955 2.882750 1.373333 4.280587 4.946785 5.289310 1.496459 7.021289 6.329559 6.601331 0.000000 5.227062 8.583466 7.465638 7.194398 6.561420 2.956806 1.228516 1.352645 1.414255 2.483694 3.680881 3.039565 3.793935 5.162919 4.888348 4.424404 2.525782 0.000000 1.763446 12.827887 11.320792 11.623626 10.820123 3.066670 5.784145 5.344172 3.565278 6.720703 7.233066 7.763678 1.400550 9.424430 8.617259 9.068665 2.537092 4.902022 0.000000 4.047884 12.492515 11.001354 10.956492 10.589014 3.469740 4.948540 5.065065 2.975938 6.441555 7.266442 7.207500 1.401000 9.175143 8.618505 8.570892 2.499967 4.308706 2.407276 0.000000 2.707061 14.180511 12.646196 12.921119 12.185099 4.387348 6.917606 6.670806 4.741691 8.062357 8.604507 9.061430 2.430475 10.783773 9.990337 10.388409 3.812954 6.131428 1.390458 2.787074 0.000000 4.543756 13.875252 12.356557 12.320455 11.979025 4.674625 6.237383 6.448242 4.316350 7.830017 8.630915 8.588945 2.427901 10.565246 9.989708 9.955927 3.786359 5.668580 2.781558 1.391086 2.416966 0.000000 4.011225 14.661636 13.117405 13.235822 12.712544 5.042113 7.110197 7.138802 5.041380 8.545041 9.222798 9.423631 2.800703 11.296930 10.606681 10.784163 4.295540 6.450857 2.405115 2.408466 1.393528 1.393111 0.000000 11.315438 1.338562 1.352419 1.352292 1.346994 8.589965 7.389699 6.349189 8.617052 4.974482 4.452537 4.464930 10.606097 2.358205 3.205199 3.211002 9.133027 7.334812 11.564449 11.176136 12.905690 12.555835 13.356980 0.000000 6.190124 6.425110 4.910281 5.771826 4.558588 3.744895 4.783217 2.584686 4.653946 2.156103 1.084076 3.404629 6.043740 3.373529 2.144163 3.870043 4.603983 3.920211 6.694559 6.993785 8.061586 8.309771 8.777234 5.268425 0.000000 7.894887 6.418036 5.787991 4.905673 4.555074 5.394902 2.293607 2.749840 4.189411 2.159495 3.406139 1.078032 6.559627 3.374234 3.880497 2.141586 5.255323 2.800795 7.697004 6.904268 8.925998 8.251881 9.168100 5.268967 4.302292 0.000000 4.695721 8.050732 6.598091 6.914822 6.075618 1.893036 3.159239 1.019662 2.422445 2.078235 2.519738 3.359821 3.918243 4.682772 3.903406 4.490036 2.430848 2.011284 4.778934 4.789059 6.131139 6.136990 6.704520 6.786532 2.270137 3.744304 0.000000 8.609263 4.202884 2.888108 4.194727 2.639550 6.211710 6.335969 4.545046 6.846653 3.411194 2.155899 3.884809 8.476953 2.147411 1.082405 3.399276 7.008121 5.818240 9.171431 9.345769 10.542396 10.692446 11.232401 3.264865 2.484547 4.962754 4.591120 0.000000 9.890310 4.197974 4.210249 2.902607 2.633286 7.311974 4.741587 4.629576 6.530094 3.402121 3.868429 2.155219 8.840635 2.142461 3.398207 1.082567 7.440256 5.122510 9.913497 9.269971 11.204394 10.638583 11.529541 3.270254 4.952496 2.475495 5.458869 4.283210 0.000000 4.907802 11.944804 10.488980 10.292712 10.106097 3.660536 4.427576 4.743251 2.783626 6.042925 6.977896 6.662789 2.148609 8.709012 8.275957 8.014095 2.684478 3.918372 3.388764 1.083600 3.870659 2.148747 3.391426 10.622561 6.841256 6.277722 4.625907 9.067297 8.643085 0.000000 4.475617 10.603322 9.443851 9.141093 8.589560 3.169384 2.385255 3.214985 1.013668 4.495356 5.595662 5.017473 2.508252 7.193152 6.870295 6.408818 2.050400 2.030342 3.647871 2.730726 4.628137 3.947887 4.747875 9.347324 5.626813 4.580314 3.421489 7.749421 7.018542 2.496346 0.000000 2.820456 14.921108 13.385373 13.757550 12.909192 5.120518 7.809306 7.478413 5.647090 8.844454 9.294851 9.893808 3.407057 11.525073 10.668555 11.196138 4.680739 7.005405 2.145532 3.869363 1.082420 3.400846 2.156524 13.668222 8.681244 9.805844 6.886017 11.157679 12.039501 4.952954 5.562488 0.000000 5.626737 14.403700 12.895288 12.741786 12.564549 5.553976 6.721819 7.126438 5.009828 8.468630 9.340198 9.118431 3.405855 11.162440 10.669400 10.478569 4.644631 6.280088 3.864582 2.146227 3.400085 1.083043 2.154324 13.077614 9.088608 8.698800 6.897131 11.409739 11.094470 2.471545 4.543862 4.299170 0.000000 4.850100 15.735140 14.176064 14.289152 13.793101 6.102694 8.123333 8.219428 6.100767 9.625432 10.302454 10.488779 3.884181 12.377357 11.686083 11.853320 5.378875 7.508523 3.383709 3.393596 2.143310 2.154586 1.083509 14.427310 9.843736 10.207094 7.785016 12.303046 12.584962 4.291149 5.750414 2.475352 2.489533 0.000000 C15H10ClF3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7522,2.2393,-.7522;-7.585,.4129,.1793;-5.9777,.9262,1.5542;-6.2055,-1.1191,.8778;-5.5598,.4463,-.607;2.2485,.9493,.6756;.4451,-2.1637,-1.4196;-.0132,-.2074,-.2915;2.1743,-1.0089,-.5115;-1.4159,-.1112,-.3988;-1.9846,1.1193,-.0363;-2.2438,-1.1617,-.8142;4.2934,-.2458,.3589;-4.1594,.2469,-.4967;-3.3597,1.3035,-.085;-3.6235,-.9755,-.8655;2.8226,-.0248,.1938;.7955,-1.1763,-.7781;5.2379,.7335,.0265;4.746,-1.4468,.9205;6.5948,.5281,.2502;6.1,-1.6547,1.1626;7.0225,-.6659,.8275;-6.3038,.17,.4814;-1.3433,1.9334,.2819;-1.8245,-2.1151,-1.0921;.4643,.5642,.1738;-3.8056,2.2514,.1878;-4.2751,-1.7779,-1.1873;4.0245,-2.2105,1.1859;2.7377,-1.7545,-.904;7.3087,1.2922,-.0293;6.4306,-2.5838,1.6102;8.0799,-.8191,1.0073; 0.6987455 0.0634807 0.0611348 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= 596 RedAO= T EigKep= 1.15D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 9.85D-07 NBFU= 595 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= 586 586 586 586 586 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1672.99211536955 -1672.99211536951 0.000000000049 -1672.99211537 2 1.667471404088e+03 -8.026683586677e+03 2.641796343853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548966931 LenY= 7548581911 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10616 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 700000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.59D-14 1.00D-09 XBig12= 3.18D+02 6.79D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.59D-14 1.00D-09 XBig12= 4.80D+01 1.32D+00. 102 vectors produced by pass 2 Test12= 4.59D-14 1.00D-09 XBig12= 5.27D-01 6.59D-02. 102 vectors produced by pass 3 Test12= 4.59D-14 1.00D-09 XBig12= 2.77D-03 5.28D-03. 102 vectors produced by pass 4 Test12= 4.59D-14 1.00D-09 XBig12= 7.26D-06 2.27D-04. 102 vectors produced by pass 5 Test12= 4.59D-14 1.00D-09 XBig12= 1.60D-08 9.95D-06. 62 vectors produced by pass 6 Test12= 4.59D-14 1.00D-09 XBig12= 3.07D-11 3.85D-07. 3 vectors produced by pass 7 Test12= 4.59D-14 1.00D-09 XBig12= 4.41D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.47D-15 Solved reduced A of dimension 677 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 405.071 -15.964 323.834 17.717 6.689 204.410 402.860 -16.368 361.994 17.792 8.917 221.895 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22848.300S 2024-08-22T23:06:03.000 -101.56410 -24.73485 -24.72989 -24.72985 -19.20040 -19.13446 -19.11857 -14.37747 -14.36649 -10.49155 -10.33497 -10.31992 -10.25586 -10.25066 -10.23949 -10.21502 -10.19818 -10.19487 -10.19278 -10.19235 -10.19165 -10.19011 -10.18826 -10.18743 -9.47879 -7.24338 -7.23371 -7.23317 -1.34859 -1.25607 -1.24946 -1.11935 -1.09485 -1.07235 -0.96919 -0.94787 -0.90734 -0.87403 -0.85102 -0.79316 -0.77960 -0.77060 -0.75113 -0.72549 -0.69213 -0.66685 -0.64884 -0.63563 -0.62836 -0.62611 -0.61426 -0.61193 -0.58597 -0.57201 -0.54907 -0.53593 -0.50784 -0.50209 -0.49795 -0.49773 -0.49007 -0.48518 -0.47510 -0.46978 -0.46824 -0.46181 -0.45764 -0.45577 -0.44890 -0.44259 -0.43701 -0.43571 -0.43449 -0.42766 -0.41133 -0.40773 -0.39144 -0.38583 -0.38403 -0.37151 -0.34941 -0.34812 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.498763 -0.148962 -0.169102 -0.166787 -0.186934 -0.370594 -0.478012 -0.263803 -0.190630 0.110632 -0.455157 0.289118 1.364682 -0.328101 -0.042893 -0.169762 -1.413572 0.528387 0.020403 -0.096340 -0.668378 -0.215130 -0.195406 0.532087 0.175797 0.183498 0.372966 0.177080 0.176897 0.191297 0.388712 0.189914 0.177619 0.181711 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl F F F O O O N N C C C C C C C C C C C C C C C 0.498763 -0.148962 -0.169102 -0.166787 -0.186934 -0.370594 -0.478012 0.109163 0.198082 0.110632 -0.279360 0.472615 1.364682 -0.328101 0.134187 0.007136 -1.413572 0.528387 0.020403 0.094957 -0.478464 -0.037511 -0.013695 0.532087 -0.00000 3.25590594e+00 -6.99807954e-01 5.73338348e-01 4.05070718e+02 -1.59637681e+01 3.23834132e+02 1.77170229e+01 6.68926240e+00 2.04410229e+02 -0.0019 -0.0018 0.0005 4.1469 6.3501 16.2727 19.6344 24.0991 32.6902 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.0402 23.9080 32.6843 37.4672 44.0878 47.6628 66.3601 92.2035 110.3518 127.8237 145.5504 171.4077 204.8954 213.4264 263.0118 287.6975 329.2658 366.1742 372.2019 374.2690 394.0892 420.4047 427.1409 446.7988 469.1214 474.4160 500.6470 531.5577 541.2876 596.8453 604.6770 631.2135 649.5025 656.5508 660.4301 688.9589 694.6488 726.9753 732.2815 746.5025 755.7094 758.3590 792.9806 804.0011 825.2898 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0.000000347 -0.000021204 -0.000001308 0.000002858 0.000001833 0.000000793 -0.000003832 0.000001250 0.000004814 -0.000005248 -0.000001472 0.000000288 -0.000001187 -0.000002454 0.000002033 0.000002784 -0.000001368 0.000000667 0.000003075 0.000000148 -0.000003681 -0.000004915 -0.000003161 -0.000003225 0.000000673 0.000000983 0.000003252 -0.000001957 0.000008423 -0.000000319 0.000000068 -0.000000778 0.000001224 -0.000001245 -0.000003961 -0.000001556 0.000003551 0.000005195 -0.000001054 -0.000001590 -0.000009428 0.000003178 0.000008370 0.000005592 0.000002731 -0.000001848 0.000002785 -0.000001265 0.000003302 0.000000836 -0.000003272 -0.000001372 0.000003978 0.000000141 0.000001397 0.000002866 0.000002628 -0.000002711 0.000012441 0.000000776 0.000003502 -0.000000127 -0.000001659 -0.000004332 -0.000004117 -0.000001798 0.000003960 0.000000911 -0.000000390 0.000004472 -0.000001154 0.000001309 -0.000005797 -0.000003694 -0.000000737 -0.000002702 0.000004446 0.000000124 -0.000003682 -0.000000815 0.000000316 0.000006620 0.000001685 -0.000001323 -0.000003423 0.000005603 -0.000000871 0.000001623 0.000004465 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8096,-.7621,-2.2982;-7.5006,-.023,-.2188;-5.9415,1.3578,-.8511;-6.1033,.797,1.235;-5.4573,-.7609,-.2576;2.3016,.6779,-1.0305;.6267,-1.2744,2.243;.0935,-.274,.2368;2.3042,-.3939,.9944;-1.308,-.4205,.1824;-1.9148,-.1445,-1.0523;-2.0998,-.7936,1.2757;4.3817,.4811,.1291;-4.0558,-.6054,-.1003;-3.2922,-.2371,-1.1987;-3.4818,-.889,1.1276;2.9108,.268,-.0448;.9371,-.6835,1.2117;5.3109,.1149,-.8528;4.8482,1.1228,1.2838;6.6661,.3829,-.6949;6.2001,1.4092,1.4432;7.1071,1.0392,.4526;-6.2221,.3235,-.0261;-1.3013,.1409,-1.8993;-1.6511,-1.0051,2.2328;.5404,.1567,-.5721;-3.7673,-.031,-2.1492;-4.1057,-1.1789,1.9634;4.1385,1.4149,2.0488;2.895,-.7285,1.7471;7.3686,.0764,-1.4593;6.5412,1.9182,2.3362;8.163,1.2531,.5684; Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C15H10ClF3N2O3)] 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 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8096,-.7621,-2.2982;-7.5006,-.0231,-.2188;-5.9415,1.3578,-.8511;-6.1033,.797,1.235;-5.4573,-.7609,-.2576;2.3016,.6779,-1.0305;.6267,-1.2744,2.243;.0935,-.274,.2368;2.3042,-.3939,.9944;-1.308,-.4205,.1824;-1.9148,-.1445,-1.0523;-2.0998,-.7936,1.2757;4.3817,.4811,.1291;-4.0558,-.6054,-.1003;-3.2922,-.2371,-1.1987;-3.4818,-.889,1.1276;2.9108,.268,-.0448;.9371,-.6835,1.2117;5.3109,.1149,-.8528;4.8482,1.1228,1.2838;6.6661,.3829,-.6949;6.2001,1.4092,1.4432;7.1071,1.0392,.4526;-6.2221,.3235,-.0261;-1.3013,.1409,-1.8993;-1.6511,-1.0051,2.2328;.5404,.1567,-.5721;-3.7673,-.031,-2.1492;-4.1057,-1.1789,1.9634;4.1385,1.4149,2.0488;2.895,-.7285,1.7471;7.3686,.0764,-1.4593;6.5412,1.9182,2.3362;8.163,1.2531,.5684; oldchk=opt-b3lyp-pople.chk #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 Triflumuron CONF10 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 32 33 34 35 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 596 A 596 961 620 91 91 2044.4416074515 34 34 34 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 -0.0331290809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 12.506428 0.000000 11.053218 2.176552 0.000000 11.576122 2.176726 2.166208 0.000000 10.467732 2.172766 2.252890 2.252106 0.000000 3.157680 9.860668 8.272994 8.705717 7.928929 0.000000 6.195378 8.583602 7.722832 7.113324 6.597809 4.163292 0.000000 5.376504 7.611819 6.345592 6.367380 5.593944 2.718120 2.304338 0.000000 4.153794 9.886493 8.629318 8.494859 7.870364 2.291079 2.269023 2.340012 0.000000 6.610225 6.218285 5.069484 5.058227 4.186421 3.963183 2.952652 1.410129 3.702414 0.000000 6.866649 5.648962 4.302527 4.864384 3.682527 4.295880 4.312158 2.389883 4.695821 1.403155 0.000000 7.779084 5.656418 4.889762 4.308088 3.691114 5.182327 2.932697 2.481882 4.431070 1.400525 2.423847 0.000000 2.760521 11.898055 10.406587 10.547935 9.924609 2.389596 4.653072 4.355564 2.414654 5.760939 6.436814 6.704484 0.000000 9.135147 3.495662 2.823740 2.818126 1.418848 6.551990 5.278630 4.176081 6.456961 2.768481 2.388049 2.398821 8.510252 0.000000 8.192933 4.326234 3.111744 3.859341 2.418193 5.670655 5.317826 3.677623 6.012831 2.424521 1.388305 2.802510 7.820994 1.387546 0.000000 8.972140 4.325886 3.874693 3.118740 2.416135 6.368668 4.274572 3.735494 5.808635 2.416235 2.785979 1.393113 8.044163 1.384749 2.423341 0.000000 3.121588 10.416845 8.955417 9.119853 8.433735 1.229076 3.581955 2.882750 1.373333 4.280587 4.946785 5.289310 1.496459 7.021289 6.329559 6.601331 0.000000 5.227062 8.583466 7.465638 7.194398 6.561420 2.956806 1.228516 1.352645 1.414255 2.483694 3.680881 3.039565 3.793935 5.162919 4.888348 4.424404 2.525782 0.000000 1.763446 12.827887 11.320792 11.623626 10.820123 3.066670 5.784145 5.344172 3.565278 6.720703 7.233066 7.763678 1.400550 9.424430 8.617259 9.068665 2.537092 4.902022 0.000000 4.047884 12.492515 11.001354 10.956492 10.589014 3.469740 4.948540 5.065065 2.975938 6.441555 7.266442 7.207500 1.401000 9.175143 8.618505 8.570892 2.499967 4.308706 2.407276 0.000000 2.707061 14.180511 12.646196 12.921119 12.185099 4.387348 6.917606 6.670806 4.741691 8.062357 8.604507 9.061430 2.430475 10.783773 9.990337 10.388409 3.812954 6.131428 1.390458 2.787074 0.000000 4.543756 13.875252 12.356557 12.320455 11.979025 4.674625 6.237383 6.448242 4.316350 7.830017 8.630915 8.588945 2.427901 10.565246 9.989708 9.955927 3.786359 5.668580 2.781558 1.391086 2.416966 0.000000 4.011225 14.661636 13.117405 13.235822 12.712544 5.042113 7.110197 7.138802 5.041380 8.545041 9.222798 9.423631 2.800703 11.296930 10.606681 10.784163 4.295540 6.450857 2.405115 2.408466 1.393528 1.393111 0.000000 11.315438 1.338562 1.352419 1.352292 1.346994 8.589965 7.389699 6.349189 8.617052 4.974482 4.452537 4.464930 10.606097 2.358205 3.205199 3.211002 9.133027 7.334812 11.564449 11.176136 12.905690 12.555835 13.356980 0.000000 6.190124 6.425110 4.910281 5.771826 4.558588 3.744895 4.783217 2.584686 4.653946 2.156103 1.084076 3.404629 6.043740 3.373529 2.144163 3.870043 4.603983 3.920211 6.694559 6.993785 8.061586 8.309771 8.777234 5.268425 0.000000 7.894887 6.418036 5.787991 4.905673 4.555074 5.394902 2.293607 2.749840 4.189411 2.159495 3.406139 1.078032 6.559627 3.374234 3.880497 2.141586 5.255323 2.800795 7.697004 6.904268 8.925998 8.251881 9.168100 5.268967 4.302292 0.000000 4.695721 8.050732 6.598091 6.914822 6.075618 1.893036 3.159239 1.019662 2.422445 2.078235 2.519738 3.359821 3.918243 4.682772 3.903406 4.490036 2.430848 2.011284 4.778934 4.789059 6.131139 6.136990 6.704520 6.786532 2.270137 3.744304 0.000000 8.609263 4.202884 2.888108 4.194727 2.639550 6.211710 6.335969 4.545046 6.846653 3.411194 2.155899 3.884809 8.476953 2.147411 1.082405 3.399276 7.008121 5.818240 9.171431 9.345769 10.542396 10.692446 11.232401 3.264865 2.484547 4.962754 4.591120 0.000000 9.890310 4.197974 4.210249 2.902607 2.633286 7.311974 4.741587 4.629576 6.530094 3.402121 3.868429 2.155219 8.840635 2.142461 3.398207 1.082567 7.440256 5.122510 9.913497 9.269971 11.204394 10.638583 11.529541 3.270254 4.952496 2.475495 5.458869 4.283210 0.000000 4.907802 11.944804 10.488980 10.292712 10.106097 3.660536 4.427576 4.743251 2.783626 6.042925 6.977896 6.662789 2.148609 8.709012 8.275957 8.014095 2.684478 3.918372 3.388764 1.083600 3.870659 2.148747 3.391426 10.622561 6.841256 6.277722 4.625907 9.067297 8.643085 0.000000 4.475617 10.603322 9.443851 9.141093 8.589560 3.169384 2.385255 3.214985 1.013668 4.495356 5.595662 5.017473 2.508252 7.193152 6.870295 6.408818 2.050400 2.030342 3.647871 2.730726 4.628137 3.947887 4.747875 9.347324 5.626813 4.580314 3.421489 7.749421 7.018542 2.496346 0.000000 2.820456 14.921108 13.385373 13.757550 12.909192 5.120518 7.809306 7.478413 5.647090 8.844454 9.294851 9.893808 3.407057 11.525073 10.668555 11.196138 4.680739 7.005405 2.145532 3.869363 1.082420 3.400846 2.156524 13.668222 8.681244 9.805844 6.886017 11.157679 12.039501 4.952954 5.562488 0.000000 5.626737 14.403700 12.895288 12.741786 12.564549 5.553976 6.721819 7.126438 5.009828 8.468630 9.340198 9.118431 3.405855 11.162440 10.669400 10.478569 4.644631 6.280088 3.864582 2.146227 3.400085 1.083043 2.154324 13.077614 9.088608 8.698800 6.897131 11.409739 11.094470 2.471545 4.543862 4.299170 0.000000 4.850100 15.735140 14.176064 14.289152 13.793101 6.102694 8.123333 8.219428 6.100767 9.625432 10.302454 10.488779 3.884181 12.377357 11.686083 11.853320 5.378875 7.508523 3.383709 3.393596 2.143310 2.154586 1.083509 14.427310 9.843736 10.207094 7.785016 12.303046 12.584962 4.291149 5.750414 2.475352 2.489533 0.000000 C15H10ClF3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7522,2.2393,-.7522;-7.585,.4129,.1793;-5.9777,.9262,1.5542;-6.2055,-1.1191,.8778;-5.5598,.4463,-.607;2.2485,.9493,.6756;.4451,-2.1637,-1.4196;-.0132,-.2074,-.2915;2.1743,-1.0089,-.5115;-1.4159,-.1112,-.3988;-1.9846,1.1193,-.0363;-2.2438,-1.1617,-.8142;4.2934,-.2458,.3589;-4.1594,.2469,-.4967;-3.3597,1.3035,-.085;-3.6235,-.9755,-.8655;2.8226,-.0248,.1938;.7955,-1.1763,-.7781;5.2379,.7335,.0265;4.746,-1.4468,.9205;6.5948,.5281,.2502;6.1,-1.6547,1.1626;7.0225,-.6659,.8275;-6.3038,.17,.4814;-1.3433,1.9334,.2819;-1.8245,-2.1151,-1.0921;.4643,.5642,.1738;-3.8056,2.2514,.1878;-4.2751,-1.7779,-1.1873;4.0245,-2.2105,1.1859;2.7377,-1.7545,-.904;7.3087,1.2922,-.0293;6.4306,-2.5838,1.6102;8.0799,-.8191,1.0073; 0.6987455 0.0634807 0.0611348 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= 596 RedAO= T EigKep= 1.15D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 9.85D-07 NBFU= 595 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= 586 586 586 586 586 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1672.99211536952 -1672.99211537 1 1.667471404164e+03 -8.026683586872e+03 2.641796343973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548966931 LenY= 7548581911 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. PT227.100S 2024-08-22T23:06:33.000 -101.56410 -24.73485 -24.72989 -24.72985 -19.20040 -19.13446 -19.11857 -14.37747 -14.36649 -10.49155 -10.33497 -10.31992 -10.25586 -10.25066 -10.23949 -10.21502 -10.19818 -10.19487 -10.19278 -10.19235 -10.19165 -10.19011 -10.18826 -10.18743 -9.47879 -7.24338 -7.23371 -7.23317 -1.34859 -1.25607 -1.24946 -1.11935 -1.09485 -1.07235 -0.96919 -0.94787 -0.90734 -0.87403 -0.85102 -0.79316 -0.77960 -0.77060 -0.75113 -0.72549 -0.69213 -0.66685 -0.64884 -0.63563 -0.62836 -0.62611 -0.61426 -0.61193 -0.58597 -0.57201 -0.54907 -0.53593 -0.50784 -0.50209 -0.49795 -0.49773 -0.49007 -0.48518 -0.47510 -0.46978 -0.46824 -0.46181 -0.45764 -0.45577 -0.44890 -0.44259 -0.43701 -0.43571 -0.43449 -0.42766 -0.41133 -0.40773 -0.39144 -0.38583 -0.38403 -0.37151 -0.34941 -0.34812 -0.33345 -0.33069 -0.31346 -0.30801 -0.29807 -0.27812 -0.27473 -0.26336 -0.24312 -0.06660 -0.03421 -0.03310 -0.03000 -0.00607 0.00053 0.00230 0.01079 0.02011 0.02578 0.03064 0.03309 0.03744 0.04315 0.04354 0.04999 0.05067 0.05265 0.05472 0.05973 0.06492 0.06935 0.07415 0.07803 0.08057 0.08607 0.08862 0.09240 0.09628 0.09978 0.10530 0.11196 0.11276 0.11392 0.11831 0.12148 0.12572 0.12621 0.12979 0.13521 0.13911 0.13988 0.14530 0.14644 0.14969 0.15063 0.15350 0.15655 0.15896 0.16465 0.16595 0.16915 0.17213 0.17533 0.17879 0.17951 0.18472 0.18727 0.19156 0.19478 0.19574 0.19875 0.20088 0.20371 0.20758 0.20831 0.21148 0.21520 0.21673 0.22086 0.22274 0.22353 0.22546 0.23222 0.23598 0.23681 0.23846 0.24622 0.24674 0.24954 0.25523 0.25742 0.25831 0.26262 0.26543 0.26924 0.27665 0.27942 0.28263 0.28637 0.28786 0.28907 0.29083 0.29347 0.29776 0.30145 0.30439 0.30575 0.30712 0.31150 0.31759 0.32147 0.32371 0.32742 0.32754 0.33511 0.33611 0.33912 0.34279 0.34488 0.34832 0.35024 0.35723 0.36579 0.36695 0.37019 0.37334 0.38025 0.38323 0.38652 0.38824 0.40041 0.40497 0.41185 0.42199 0.43309 0.43358 0.43882 0.44757 0.45037 0.45805 0.46488 0.47468 0.47773 0.48709 0.50245 0.50659 0.52282 0.52403 0.53134 0.53301 0.53792 0.54208 0.54446 0.55051 0.56895 0.57203 0.57392 0.58054 0.58227 0.58784 0.59735 0.60348 0.61153 0.61736 0.62522 0.63114 0.63955 0.64412 0.64864 0.65197 0.65771 0.66144 0.67758 0.67786 0.68101 0.68942 0.69015 0.69838 0.69944 0.71158 0.71833 0.71945 0.72497 0.73149 0.73882 0.73989 0.74744 0.75080 0.75838 0.76091 0.78301 0.79889 0.80476 0.81319 0.81856 0.82818 0.83474 0.84150 0.84870 0.85291 0.85523 0.86382 0.87080 0.87920 0.88050 0.89386 0.89609 0.90497 0.90849 0.91410 0.91924 0.92634 0.93916 0.95112 0.95650 0.96690 0.98484 0.98860 0.99850 1.00311 1.01395 1.02064 1.02435 1.03209 1.03567 1.04162 1.05104 1.05232 1.06381 1.07062 1.07664 1.09067 1.11212 1.11421 1.12377 1.13831 1.14382 1.15145 1.16206 1.17216 1.18014 1.19604 1.20278 1.21982 1.23664 1.23862 1.24835 1.26638 1.26993 1.27936 1.28253 1.29239 1.29572 1.30770 1.31585 1.32578 1.33978 1.35550 1.36480 1.37819 1.39311 1.41522 1.41765 1.42743 1.43847 1.45077 1.46052 1.47885 1.48896 1.49844 1.50471 1.50936 1.51564 1.51937 1.52323 1.52828 1.53440 1.55671 1.55799 1.56794 1.57134 1.57520 1.58458 1.58803 1.61282 1.63985 1.64033 1.65099 1.65919 1.66073 1.67105 1.69058 1.70071 1.70726 1.72207 1.72381 1.74499 1.75497 1.76698 1.77792 1.78140 1.78672 1.79666 1.80544 1.81149 1.82680 1.83404 1.85546 1.86193 1.87937 1.89539 1.90079 1.90330 1.90924 1.91269 1.91836 1.92455 1.92619 1.95064 1.95602 1.96371 1.98036 1.98542 1.99025 1.99935 2.01300 2.02191 2.03025 2.04379 2.05040 2.06219 2.07708 2.08438 2.11067 2.15142 2.16080 2.17563 2.19726 2.21866 2.22953 2.24158 2.26755 2.27976 2.29118 2.30496 2.31504 2.32779 2.34346 2.38151 2.39115 2.40024 2.41330 2.41535 2.43393 2.45943 2.46964 2.49131 2.55026 2.57743 2.58438 2.61118 2.62133 2.63962 2.64563 2.67224 2.67705 2.68768 2.69477 2.71214 2.72604 2.72872 2.74876 2.75400 2.75817 2.75983 2.76441 2.77397 2.77724 2.78151 2.78490 2.79346 2.80155 2.80427 2.81591 2.83177 2.84424 2.84981 2.85674 2.87332 2.88446 2.89083 2.89569 2.90655 2.91163 2.93296 2.94094 2.94737 2.95299 2.97581 2.99788 3.04096 3.07019 3.07259 3.07442 3.07988 3.13299 3.17022 3.18540 3.19622 3.22629 3.23595 3.27095 3.28390 3.31787 3.33541 3.34082 3.35097 3.36293 3.38338 3.39456 3.44863 3.49245 3.49998 3.52011 3.53022 3.59095 3.60369 3.61233 3.64755 3.67427 3.69383 3.70483 3.72174 3.72989 3.73193 3.73752 3.75752 3.77048 3.78425 3.81680 3.88612 3.89854 3.90876 3.92797 3.93211 3.94491 3.99388 4.00866 4.02802 4.06228 4.06928 4.09546 4.13909 4.14505 4.15763 4.19501 4.23397 4.25880 4.50861 4.69326 4.82746 4.83739 4.84471 4.90394 4.91806 4.94139 5.05801 5.08201 5.13395 5.16355 5.25791 5.32485 5.36184 5.72770 5.74865 5.83230 6.27735 6.31871 6.33882 6.34410 6.34601 6.39937 6.49035 6.71086 6.74439 9.79570 23.47024 23.51669 23.60552 23.83232 23.84849 23.90423 23.93267 23.95333 23.95686 24.03813 24.04670 24.07268 24.10175 24.16896 24.18538 25.85533 26.21279 26.67199 35.58208 35.65097 49.90113 49.99511 50.02281 66.73571 66.74182 66.80338 215.79263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.498763 -0.148962 -0.169102 -0.166787 -0.186934 -0.370594 -0.478012 -0.263803 -0.190630 0.110632 -0.455157 0.289118 1.364682 -0.328101 -0.042893 -0.169762 -1.413572 0.528387 0.020403 -0.096340 -0.668378 -0.215130 -0.195406 0.532087 0.175797 0.183498 0.372966 0.177080 0.176897 0.191297 0.388712 0.189914 0.177619 0.181711 -0.00000 8.2757 -1.7787 1.4573 8.5892 -125.5911 -142.1758 -151.0202 -18.2144 7.1899 -6.5370 14.0046 -2.5801 -11.4245 -18.2144 7.1899 -6.5370 426.4892 12.8219 15.0118 -40.3063 -92.3989 28.9352 -35.7988 1.4140 20.2309 -31.3522 -16494.0467 -1356.9307 -650.5004 -256.6676 310.0061 -86.1690 -43.9712 -134.1393 -16.0250 -3021.1639 -3147.0431 -344.7585 -66.9320 18.6528 -8.0004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HIRUELA ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Triflumuron CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1672.9921154 RMSD=5.854e-09 Dipole=3.2558953,0.6916324,0.5832336 Quadrupole=10.7565234,-7.5973992,-3.1591241,6.7002981,12.7422074,5.3607442 PG=C01 [X(C15H10Cl1F3N2O3)] 0 4.8096175108 -0.7620774749 -2.2982192709 0 -7.5005627534 -0.0230498316 -0.2187838007 0 -5.9414518357 1.3578047926 -0.8510750004 0 -6.1033301069 0.7969504902 1.2349964755 0 -5.4572785792 -0.760883848 -0.2575689752 0 2.3016075612 0.6779423492 -1.0304759643 0 0.626660342 -1.274386242 2.2430488883 0 0.0934626599 -0.2740081286 0.2368291799 0 2.304199715 -0.3939280774 0.994401438 0 -1.3079761747 -0.4205378011 0.1823992394 0 -1.9147521742 -0.1445061797 -1.0522966173 0 -2.0998326468 -0.7936382328 1.27566506 0 4.3817141733 0.481125185 0.1290881721 0 -4.0557814753 -0.6053620938 -0.1002559484 0 -3.2922090291 -0.2370659278 -1.1987094207 0 -3.4817669506 -0.8889945565 1.12758384 0 2.9107635599 0.2679555328 -0.0448448604 0 0.9370616952 -0.6834911441 1.2116686179 0 5.310905464 0.1149089251 -0.8527614354 0 4.8482062362 1.1228012081 1.2838343829 0 6.6661391307 0.3828534964 -0.694897848 0 6.2001441555 1.4091560266 1.4431569506 0 7.107124035 1.0391938527 0.4525646253 0 -6.2220755741 0.3235130334 -0.0261343984 0 -1.3012922223 0.1408601188 -1.8993227708 0 -1.6510610622 -1.0051010429 2.2327648874 0 0.5404011604 0.1567338357 -0.5721322609 0 -3.7672565996 -0.0310270786 -2.1492236847 0 -4.1057106095 -1.178922224 1.9633997649 0 4.1385303522 1.4149392904 2.0488211784 0 2.8950219477 -0.7285095167 1.7470677915 0 7.3685545344 0.0764036144 -1.4593147501 0 6.5411615761 1.9182385784 2.336199164 0 8.1629756697 1.253080553 0.5684158964 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C15H10ClF3N2O3)] 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 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8096,-.7621,-2.2982;-7.5006,-.0231,-.2188;-5.9415,1.3578,-.8511;-6.1033,.797,1.235;-5.4573,-.7609,-.2576;2.3016,.6779,-1.0305;.6267,-1.2744,2.243;.0935,-.274,.2368;2.3042,-.3939,.9944;-1.308,-.4205,.1824;-1.9148,-.1445,-1.0523;-2.0998,-.7936,1.2757;4.3817,.4811,.1291;-4.0558,-.6054,-.1003;-3.2922,-.2371,-1.1987;-3.4818,-.889,1.1276;2.9108,.268,-.0448;.9371,-.6835,1.2117;5.3109,.1149,-.8528;4.8482,1.1228,1.2838;6.6661,.3829,-.6949;6.2001,1.4092,1.4432;7.1071,1.0392,.4526;-6.2221,.3235,-.0261;-1.3013,.1409,-1.8993;-1.6511,-1.0051,2.2328;.5404,.1567,-.5721;-3.7673,-.031,-2.1492;-4.1057,-1.1789,1.9634;4.1385,1.4149,2.0488;2.895,-.7285,1.7471;7.3686,.0764,-1.4593;6.5412,1.9182,2.3362;8.163,1.2531,.5684; oldchk=opt-b3lyp-pople.chk #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 Triflumuron CONF10 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 32 33 34 35 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 620 A 596 A 596 961 620 91 91 2044.4416074515 34 34 34 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 -0.0331290809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 12.506428 0.000000 11.053218 2.176552 0.000000 11.576122 2.176726 2.166208 0.000000 10.467732 2.172766 2.252890 2.252106 0.000000 3.157680 9.860668 8.272994 8.705717 7.928929 0.000000 6.195378 8.583602 7.722832 7.113324 6.597809 4.163292 0.000000 5.376504 7.611819 6.345592 6.367380 5.593944 2.718120 2.304338 0.000000 4.153794 9.886493 8.629318 8.494859 7.870364 2.291079 2.269023 2.340012 0.000000 6.610225 6.218285 5.069484 5.058227 4.186421 3.963183 2.952652 1.410129 3.702414 0.000000 6.866649 5.648962 4.302527 4.864384 3.682527 4.295880 4.312158 2.389883 4.695821 1.403155 0.000000 7.779084 5.656418 4.889762 4.308088 3.691114 5.182327 2.932697 2.481882 4.431070 1.400525 2.423847 0.000000 2.760521 11.898055 10.406587 10.547935 9.924609 2.389596 4.653072 4.355564 2.414654 5.760939 6.436814 6.704484 0.000000 9.135147 3.495662 2.823740 2.818126 1.418848 6.551990 5.278630 4.176081 6.456961 2.768481 2.388049 2.398821 8.510252 0.000000 8.192933 4.326234 3.111744 3.859341 2.418193 5.670655 5.317826 3.677623 6.012831 2.424521 1.388305 2.802510 7.820994 1.387546 0.000000 8.972140 4.325886 3.874693 3.118740 2.416135 6.368668 4.274572 3.735494 5.808635 2.416235 2.785979 1.393113 8.044163 1.384749 2.423341 0.000000 3.121588 10.416845 8.955417 9.119853 8.433735 1.229076 3.581955 2.882750 1.373333 4.280587 4.946785 5.289310 1.496459 7.021289 6.329559 6.601331 0.000000 5.227062 8.583466 7.465638 7.194398 6.561420 2.956806 1.228516 1.352645 1.414255 2.483694 3.680881 3.039565 3.793935 5.162919 4.888348 4.424404 2.525782 0.000000 1.763446 12.827887 11.320792 11.623626 10.820123 3.066670 5.784145 5.344172 3.565278 6.720703 7.233066 7.763678 1.400550 9.424430 8.617259 9.068665 2.537092 4.902022 0.000000 4.047884 12.492515 11.001354 10.956492 10.589014 3.469740 4.948540 5.065065 2.975938 6.441555 7.266442 7.207500 1.401000 9.175143 8.618505 8.570892 2.499967 4.308706 2.407276 0.000000 2.707061 14.180511 12.646196 12.921119 12.185099 4.387348 6.917606 6.670806 4.741691 8.062357 8.604507 9.061430 2.430475 10.783773 9.990337 10.388409 3.812954 6.131428 1.390458 2.787074 0.000000 4.543756 13.875252 12.356557 12.320455 11.979025 4.674625 6.237383 6.448242 4.316350 7.830017 8.630915 8.588945 2.427901 10.565246 9.989708 9.955927 3.786359 5.668580 2.781558 1.391086 2.416966 0.000000 4.011225 14.661636 13.117405 13.235822 12.712544 5.042113 7.110197 7.138802 5.041380 8.545041 9.222798 9.423631 2.800703 11.296930 10.606681 10.784163 4.295540 6.450857 2.405115 2.408466 1.393528 1.393111 0.000000 11.315438 1.338562 1.352419 1.352292 1.346994 8.589965 7.389699 6.349189 8.617052 4.974482 4.452537 4.464930 10.606097 2.358205 3.205199 3.211002 9.133027 7.334812 11.564449 11.176136 12.905690 12.555835 13.356980 0.000000 6.190124 6.425110 4.910281 5.771826 4.558588 3.744895 4.783217 2.584686 4.653946 2.156103 1.084076 3.404629 6.043740 3.373529 2.144163 3.870043 4.603983 3.920211 6.694559 6.993785 8.061586 8.309771 8.777234 5.268425 0.000000 7.894887 6.418036 5.787991 4.905673 4.555074 5.394902 2.293607 2.749840 4.189411 2.159495 3.406139 1.078032 6.559627 3.374234 3.880497 2.141586 5.255323 2.800795 7.697004 6.904268 8.925998 8.251881 9.168100 5.268967 4.302292 0.000000 4.695721 8.050732 6.598091 6.914822 6.075618 1.893036 3.159239 1.019662 2.422445 2.078235 2.519738 3.359821 3.918243 4.682772 3.903406 4.490036 2.430848 2.011284 4.778934 4.789059 6.131139 6.136990 6.704520 6.786532 2.270137 3.744304 0.000000 8.609263 4.202884 2.888108 4.194727 2.639550 6.211710 6.335969 4.545046 6.846653 3.411194 2.155899 3.884809 8.476953 2.147411 1.082405 3.399276 7.008121 5.818240 9.171431 9.345769 10.542396 10.692446 11.232401 3.264865 2.484547 4.962754 4.591120 0.000000 9.890310 4.197974 4.210249 2.902607 2.633286 7.311974 4.741587 4.629576 6.530094 3.402121 3.868429 2.155219 8.840635 2.142461 3.398207 1.082567 7.440256 5.122510 9.913497 9.269971 11.204394 10.638583 11.529541 3.270254 4.952496 2.475495 5.458869 4.283210 0.000000 4.907802 11.944804 10.488980 10.292712 10.106097 3.660536 4.427576 4.743251 2.783626 6.042925 6.977896 6.662789 2.148609 8.709012 8.275957 8.014095 2.684478 3.918372 3.388764 1.083600 3.870659 2.148747 3.391426 10.622561 6.841256 6.277722 4.625907 9.067297 8.643085 0.000000 4.475617 10.603322 9.443851 9.141093 8.589560 3.169384 2.385255 3.214985 1.013668 4.495356 5.595662 5.017473 2.508252 7.193152 6.870295 6.408818 2.050400 2.030342 3.647871 2.730726 4.628137 3.947887 4.747875 9.347324 5.626813 4.580314 3.421489 7.749421 7.018542 2.496346 0.000000 2.820456 14.921108 13.385373 13.757550 12.909192 5.120518 7.809306 7.478413 5.647090 8.844454 9.294851 9.893808 3.407057 11.525073 10.668555 11.196138 4.680739 7.005405 2.145532 3.869363 1.082420 3.400846 2.156524 13.668222 8.681244 9.805844 6.886017 11.157679 12.039501 4.952954 5.562488 0.000000 5.626737 14.403700 12.895288 12.741786 12.564549 5.553976 6.721819 7.126438 5.009828 8.468630 9.340198 9.118431 3.405855 11.162440 10.669400 10.478569 4.644631 6.280088 3.864582 2.146227 3.400085 1.083043 2.154324 13.077614 9.088608 8.698800 6.897131 11.409739 11.094470 2.471545 4.543862 4.299170 0.000000 4.850100 15.735140 14.176064 14.289152 13.793101 6.102694 8.123333 8.219428 6.100767 9.625432 10.302454 10.488779 3.884181 12.377357 11.686083 11.853320 5.378875 7.508523 3.383709 3.393596 2.143310 2.154586 1.083509 14.427310 9.843736 10.207094 7.785016 12.303046 12.584962 4.291149 5.750414 2.475352 2.489533 0.000000 C15H10ClF3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7522,2.2393,-.7522;-7.585,.4129,.1793;-5.9777,.9262,1.5542;-6.2055,-1.1191,.8778;-5.5598,.4463,-.607;2.2485,.9493,.6756;.4451,-2.1637,-1.4196;-.0132,-.2074,-.2915;2.1743,-1.0089,-.5115;-1.4159,-.1112,-.3988;-1.9846,1.1193,-.0363;-2.2438,-1.1617,-.8142;4.2934,-.2458,.3589;-4.1594,.2469,-.4967;-3.3597,1.3035,-.085;-3.6235,-.9755,-.8655;2.8226,-.0248,.1938;.7955,-1.1763,-.7781;5.2379,.7335,.0265;4.746,-1.4468,.9205;6.5948,.5281,.2502;6.1,-1.6547,1.1626;7.0225,-.6659,.8275;-6.3038,.17,.4814;-1.3433,1.9334,.2819;-1.8245,-2.1151,-1.0921;.4643,.5642,.1738;-3.8056,2.2514,.1878;-4.2751,-1.7779,-1.1873;4.0245,-2.2105,1.1859;2.7377,-1.7545,-.904;7.3087,1.2922,-.0293;6.4306,-2.5838,1.6102;8.0799,-.8191,1.0073; 0.6987455 0.0634807 0.0611348 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= 596 RedAO= T EigKep= 1.15D-06 NBF= 596 NBsUse= 595 1.00D-06 EigRej= 9.85D-07 NBFU= 595 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= 586 586 586 586 586 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1672.99211536952 -1672.99211537 1 1.667471404164e+03 -8.026683586872e+03 2.641796343973e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548966931 LenY= 7548581911 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.2708 290.31 0.3071 0.000 91 92 0.70152 -1672.83516564 2 Singlet-A 4.6278 267.91 0.0407 0.000 88 93 0.15741 90 92 0.67318 3 Singlet-A 4.8818 253.97 0.0058 0.000 89 92 -0.36336 89 93 -0.11269 89 94 -0.19472 91 95 0.53851 4 Singlet-A 4.9101 252.51 0.0843 0.000 85 92 -0.16139 87 92 0.41346 88 92 0.48437 5 Singlet-A 5.1258 241.88 0.1634 0.000 87 92 0.47011 88 92 -0.34253 89 92 0.15885 90 93 0.10274 90 94 -0.13422 91 94 0.22822 6 Singlet-A 5.2398 236.62 0.1972 0.000 87 92 -0.12647 88 92 0.14699 89 95 0.10410 91 93 0.50648 91 94 0.40526 7 Singlet-A 5.2966 234.08 0.0190 0.000 89 92 -0.20593 91 93 -0.43221 91 94 0.49248 91 95 -0.11843 8 Singlet-A 5.3083 233.57 0.0243 0.000 87 92 -0.12161 88 92 0.14402 89 92 0.53346 89 94 -0.10482 91 93 -0.19533 91 94 0.12145 91 95 0.30102 9 Singlet-A 5.5440 223.64 0.0226 0.000 85 92 0.27526 87 92 0.14855 88 92 -0.15202 88 93 -0.30723 90 92 0.11450 90 94 0.45016 90 96 0.14903 10 Singlet-A 5.6479 219.52 0.0242 0.000 85 92 0.53111 87 94 0.11224 88 92 0.15359 88 93 0.15582 90 93 -0.17278 90 94 -0.25125 PT10576.600S 2024-08-22T23:29:00.000 -101.56410 -24.73485 -24.72989 -24.72985 -19.20040 -19.13446 -19.11857 -14.37747 -14.36649 -10.49155 -10.33497 -10.31992 -10.25586 -10.25066 -10.23949 -10.21502 -10.19818 -10.19487 -10.19278 -10.19235 -10.19165 -10.19011 -10.18826 -10.18743 -9.47879 -7.24338 -7.23371 -7.23317 -1.34859 -1.25607 -1.24946 -1.11935 -1.09485 -1.07235 -0.96919 -0.94787 -0.90734 -0.87403 -0.85102 -0.79316 -0.77960 -0.77060 -0.75113 -0.72549 -0.69213 -0.66685 -0.64884 -0.63563 -0.62836 -0.62611 -0.61426 -0.61193 -0.58597 -0.57201 -0.54907 -0.53593 -0.50784 -0.50209 -0.49795 -0.49773 -0.49007 -0.48518 -0.47510 -0.46978 -0.46824 -0.46181 -0.45764 -0.45577 -0.44890 -0.44259 -0.43701 -0.43571 -0.43449 -0.42766 -0.41133 -0.40773 -0.39144 -0.38583 -0.38403 -0.37151 -0.34941 -0.34812 -0.33345 -0.33069 -0.31346 -0.30801 -0.29807 -0.27812 -0.27473 -0.26336 -0.24312 -0.06660 -0.03421 -0.03310 -0.03000 -0.00607 0.00053 0.00230 0.01079 0.02011 0.02578 0.03064 0.03309 0.03744 0.04315 0.04354 0.04999 0.05067 0.05265 0.05472 0.05973 0.06492 0.06935 0.07415 0.07803 0.08057 0.08607 0.08862 0.09240 0.09628 0.09978 0.10530 0.11196 0.11276 0.11392 0.11831 0.12148 0.12572 0.12621 0.12979 0.13521 0.13911 0.13988 0.14530 0.14644 0.14969 0.15063 0.15350 0.15655 0.15896 0.16465 0.16595 0.16915 0.17213 0.17533 0.17879 0.17951 0.18472 0.18727 0.19156 0.19478 0.19574 0.19875 0.20088 0.20371 0.20758 0.20831 0.21148 0.21520 0.21673 0.22086 0.22274 0.22353 0.22546 0.23222 0.23598 0.23681 0.23846 0.24622 0.24674 0.24954 0.25523 0.25742 0.25831 0.26262 0.26543 0.26924 0.27665 0.27942 0.28263 0.28637 0.28786 0.28907 0.29083 0.29347 0.29776 0.30145 0.30439 0.30575 0.30712 0.31150 0.31759 0.32147 0.32371 0.32742 0.32754 0.33511 0.33611 0.33912 0.34279 0.34488 0.34832 0.35024 0.35723 0.36579 0.36695 0.37019 0.37334 0.38025 0.38323 0.38652 0.38824 0.40041 0.40497 0.41185 0.42199 0.43309 0.43358 0.43882 0.44757 0.45037 0.45805 0.46488 0.47468 0.47773 0.48709 0.50245 0.50659 0.52282 0.52403 0.53134 0.53301 0.53792 0.54208 0.54446 0.55051 0.56895 0.57203 0.57392 0.58054 0.58227 0.58784 0.59735 0.60348 0.61153 0.61736 0.62522 0.63114 0.63955 0.64412 0.64864 0.65197 0.65771 0.66144 0.67758 0.67786 0.68101 0.68942 0.69015 0.69838 0.69944 0.71158 0.71833 0.71945 0.72497 0.73149 0.73882 0.73989 0.74744 0.75080 0.75838 0.76091 0.78301 0.79889 0.80476 0.81319 0.81856 0.82818 0.83474 0.84150 0.84870 0.85291 0.85523 0.86382 0.87080 0.87920 0.88050 0.89386 0.89609 0.90497 0.90849 0.91410 0.91924 0.92634 0.93916 0.95112 0.95650 0.96690 0.98484 0.98860 0.99850 1.00311 1.01395 1.02064 1.02435 1.03209 1.03567 1.04162 1.05104 1.05232 1.06381 1.07062 1.07664 1.09067 1.11212 1.11421 1.12377 1.13831 1.14382 1.15145 1.16206 1.17216 1.18014 1.19604 1.20278 1.21982 1.23664 1.23862 1.24835 1.26638 1.26993 1.27936 1.28253 1.29239 1.29572 1.30770 1.31585 1.32578 1.33978 1.35550 1.36480 1.37819 1.39311 1.41522 1.41765 1.42743 1.43847 1.45077 1.46052 1.47885 1.48896 1.49844 1.50471 1.50936 1.51564 1.51937 1.52323 1.52828 1.53440 1.55671 1.55799 1.56794 1.57134 1.57520 1.58458 1.58803 1.61282 1.63985 1.64033 1.65099 1.65919 1.66073 1.67105 1.69058 1.70071 1.70726 1.72207 1.72381 1.74499 1.75497 1.76698 1.77792 1.78140 1.78672 1.79666 1.80544 1.81149 1.82680 1.83404 1.85546 1.86193 1.87937 1.89539 1.90079 1.90330 1.90924 1.91269 1.91836 1.92455 1.92619 1.95064 1.95602 1.96371 1.98036 1.98542 1.99025 1.99935 2.01300 2.02191 2.03025 2.04379 2.05040 2.06219 2.07708 2.08438 2.11067 2.15142 2.16080 2.17563 2.19726 2.21866 2.22953 2.24158 2.26755 2.27976 2.29118 2.30496 2.31504 2.32779 2.34346 2.38151 2.39115 2.40024 2.41330 2.41535 2.43393 2.45943 2.46964 2.49131 2.55026 2.57743 2.58438 2.61118 2.62133 2.63962 2.64563 2.67224 2.67705 2.68768 2.69477 2.71214 2.72604 2.72872 2.74876 2.75400 2.75817 2.75983 2.76441 2.77397 2.77724 2.78151 2.78490 2.79346 2.80155 2.80427 2.81591 2.83177 2.84424 2.84981 2.85674 2.87332 2.88446 2.89083 2.89569 2.90655 2.91163 2.93296 2.94094 2.94737 2.95299 2.97581 2.99788 3.04096 3.07019 3.07259 3.07442 3.07988 3.13299 3.17022 3.18540 3.19622 3.22629 3.23595 3.27095 3.28390 3.31787 3.33541 3.34082 3.35097 3.36293 3.38338 3.39456 3.44863 3.49245 3.49998 3.52011 3.53022 3.59095 3.60369 3.61233 3.64755 3.67427 3.69383 3.70483 3.72174 3.72989 3.73193 3.73752 3.75752 3.77048 3.78425 3.81680 3.88612 3.89854 3.90876 3.92797 3.93211 3.94491 3.99388 4.00866 4.02802 4.06228 4.06928 4.09546 4.13909 4.14505 4.15763 4.19501 4.23397 4.25880 4.50861 4.69326 4.82746 4.83739 4.84471 4.90394 4.91806 4.94139 5.05801 5.08201 5.13395 5.16355 5.25791 5.32485 5.36184 5.72770 5.74865 5.83230 6.27735 6.31871 6.33882 6.34410 6.34601 6.39937 6.49035 6.71086 6.74439 9.79570 23.47024 23.51669 23.60552 23.83232 23.84849 23.90423 23.93267 23.95333 23.95686 24.03813 24.04670 24.07268 24.10175 24.16896 24.18538 25.85533 26.21279 26.67199 35.58208 35.65097 49.90113 49.99511 50.02281 66.73571 66.74182 66.80338 215.79263 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H 0.498763 -0.148962 -0.169102 -0.166787 -0.186934 -0.370594 -0.478012 -0.263803 -0.190630 0.110632 -0.455157 0.289118 1.364682 -0.328101 -0.042893 -0.169762 -1.413572 0.528387 0.020403 -0.096340 -0.668378 -0.215130 -0.195406 0.532087 0.175797 0.183498 0.372966 0.177080 0.176897 0.191297 0.388712 0.189914 0.177619 0.181711 -0.00000 8.2757 -1.7787 1.4573 8.5892 -125.5911 -142.1758 -151.0202 -18.2144 7.1899 -6.5370 14.0046 -2.5801 -11.4245 -18.2144 7.1899 -6.5370 426.4892 12.8219 15.0118 -40.3063 -92.3989 28.9352 -35.7988 1.4140 20.2309 -31.3522 -16494.0467 -1356.9307 -650.5004 -256.6676 310.0061 -86.1690 -43.9712 -134.1393 -16.0250 -3021.1639 -3147.0431 -344.7585 -66.9320 18.6528 -8.0004 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HIRUELA ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Triflumuron CONF10 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1672.9921154 RMSD=4.761e-09 PG=C01 [X(C15H10Cl1F3N2O3)] 0 4.8096175108 -0.7620774749 -2.2982192709 0 -7.5005627534 -0.0230498316 -0.2187838007 0 -5.9414518357 1.3578047926 -0.8510750004 0 -6.1033301069 0.7969504902 1.2349964755 0 -5.4572785792 -0.760883848 -0.2575689752 0 2.3016075612 0.6779423492 -1.0304759643 0 0.626660342 -1.274386242 2.2430488883 0 0.0934626599 -0.2740081286 0.2368291799 0 2.304199715 -0.3939280774 0.994401438 0 -1.3079761747 -0.4205378011 0.1823992394 0 -1.9147521742 -0.1445061797 -1.0522966173 0 -2.0998326468 -0.7936382328 1.27566506 0 4.3817141733 0.481125185 0.1290881721 0 -4.0557814753 -0.6053620938 -0.1002559484 0 -3.2922090291 -0.2370659278 -1.1987094207 0 -3.4817669506 -0.8889945565 1.12758384 0 2.9107635599 0.2679555328 -0.0448448604 0 0.9370616952 -0.6834911441 1.2116686179 0 5.310905464 0.1149089251 -0.8527614354 0 4.8482062362 1.1228012081 1.2838343829 0 6.6661391307 0.3828534964 -0.694897848 0 6.2001441555 1.4091560266 1.4431569506 0 7.107124035 1.0391938527 0.4525646253 0 -6.2220755741 0.3235130334 -0.0261343984 0 -1.3012922223 0.1408601188 -1.8993227708 0 -1.6510610622 -1.0051010429 2.2327648874 0 0.5404011604 0.1567338357 -0.5721322609 0 -3.7672565996 -0.0310270786 -2.1492236847 0 -4.1057106095 -1.178922224 1.9633997649 0 4.1385303522 1.4149392904 2.0488211784 0 2.8950219477 -0.7285095167 1.7470677915 0 7.3685545344 0.0764036144 -1.4593147501 0 6.5411615761 1.9182385784 2.336199164 0 8.1629756697 1.253080553 0.5684158964 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C15H10ClF3N2O3)] 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 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8096,-.7621,-2.2982;-7.5006,-.0231,-.2188;-5.9415,1.3578,-.8511;-6.1033,.797,1.235;-5.4573,-.7609,-.2576;2.3016,.6779,-1.0305;.6267,-1.2744,2.243;.0935,-.274,.2368;2.3042,-.3939,.9944;-1.308,-.4205,.1824;-1.9148,-.1445,-1.0523;-2.0998,-.7936,1.2757;4.3817,.4811,.1291;-4.0558,-.6054,-.1003;-3.2922,-.2371,-1.1987;-3.4818,-.889,1.1276;2.9108,.268,-.0448;.9371,-.6835,1.2117;5.3109,.1149,-.8528;4.8482,1.1228,1.2838;6.6661,.3829,-.6949;6.2001,1.4092,1.4432;7.1071,1.0392,.4526;-6.2221,.3235,-.0261;-1.3013,.1409,-1.8993;-1.6511,-1.0051,2.2328;.5404,.1567,-.5721;-3.7673,-.031,-2.1492;-4.1057,-1.1789,1.9634;4.1385,1.4149,2.0488;2.895,-.7285,1.7471;7.3686,.0764,-1.4593;6.5412,1.9182,2.3362;8.163,1.2531,.5684; oldchk=opt-b3lyp-pople.chk #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 Triflumuron CONF10 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 32 33 34 35 19 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1034 A 1034 1519 1178 91 91 2044.4416074515 34 34 34 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 -0.0331290809 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 12.506428 0.000000 11.053218 2.176552 0.000000 11.576122 2.176726 2.166208 0.000000 10.467732 2.172766 2.252890 2.252106 0.000000 3.157680 9.860668 8.272994 8.705717 7.928929 0.000000 6.195378 8.583602 7.722832 7.113324 6.597809 4.163292 0.000000 5.376504 7.611819 6.345592 6.367380 5.593944 2.718120 2.304338 0.000000 4.153794 9.886493 8.629318 8.494859 7.870364 2.291079 2.269023 2.340012 0.000000 6.610225 6.218285 5.069484 5.058227 4.186421 3.963183 2.952652 1.410129 3.702414 0.000000 6.866649 5.648962 4.302527 4.864384 3.682527 4.295880 4.312158 2.389883 4.695821 1.403155 0.000000 7.779084 5.656418 4.889762 4.308088 3.691114 5.182327 2.932697 2.481882 4.431070 1.400525 2.423847 0.000000 2.760521 11.898055 10.406587 10.547935 9.924609 2.389596 4.653072 4.355564 2.414654 5.760939 6.436814 6.704484 0.000000 9.135147 3.495662 2.823740 2.818126 1.418848 6.551990 5.278630 4.176081 6.456961 2.768481 2.388049 2.398821 8.510252 0.000000 8.192933 4.326234 3.111744 3.859341 2.418193 5.670655 5.317826 3.677623 6.012831 2.424521 1.388305 2.802510 7.820994 1.387546 0.000000 8.972140 4.325886 3.874693 3.118740 2.416135 6.368668 4.274572 3.735494 5.808635 2.416235 2.785979 1.393113 8.044163 1.384749 2.423341 0.000000 3.121588 10.416845 8.955417 9.119853 8.433735 1.229076 3.581955 2.882750 1.373333 4.280587 4.946785 5.289310 1.496459 7.021289 6.329559 6.601331 0.000000 5.227062 8.583466 7.465638 7.194398 6.561420 2.956806 1.228516 1.352645 1.414255 2.483694 3.680881 3.039565 3.793935 5.162919 4.888348 4.424404 2.525782 0.000000 1.763446 12.827887 11.320792 11.623626 10.820123 3.066670 5.784145 5.344172 3.565278 6.720703 7.233066 7.763678 1.400550 9.424430 8.617259 9.068665 2.537092 4.902022 0.000000 4.047884 12.492515 11.001354 10.956492 10.589014 3.469740 4.948540 5.065065 2.975938 6.441555 7.266442 7.207500 1.401000 9.175143 8.618505 8.570892 2.499967 4.308706 2.407276 0.000000 2.707061 14.180511 12.646196 12.921119 12.185099 4.387348 6.917606 6.670806 4.741691 8.062357 8.604507 9.061430 2.430475 10.783773 9.990337 10.388409 3.812954 6.131428 1.390458 2.787074 0.000000 4.543756 13.875252 12.356557 12.320455 11.979025 4.674625 6.237383 6.448242 4.316350 7.830017 8.630915 8.588945 2.427901 10.565246 9.989708 9.955927 3.786359 5.668580 2.781558 1.391086 2.416966 0.000000 4.011225 14.661636 13.117405 13.235822 12.712544 5.042113 7.110197 7.138802 5.041380 8.545041 9.222798 9.423631 2.800703 11.296930 10.606681 10.784163 4.295540 6.450857 2.405115 2.408466 1.393528 1.393111 0.000000 11.315438 1.338562 1.352419 1.352292 1.346994 8.589965 7.389699 6.349189 8.617052 4.974482 4.452537 4.464930 10.606097 2.358205 3.205199 3.211002 9.133027 7.334812 11.564449 11.176136 12.905690 12.555835 13.356980 0.000000 6.190124 6.425110 4.910281 5.771826 4.558588 3.744895 4.783217 2.584686 4.653946 2.156103 1.084076 3.404629 6.043740 3.373529 2.144163 3.870043 4.603983 3.920211 6.694559 6.993785 8.061586 8.309771 8.777234 5.268425 0.000000 7.894887 6.418036 5.787991 4.905673 4.555074 5.394902 2.293607 2.749840 4.189411 2.159495 3.406139 1.078032 6.559627 3.374234 3.880497 2.141586 5.255323 2.800795 7.697004 6.904268 8.925998 8.251881 9.168100 5.268967 4.302292 0.000000 4.695721 8.050732 6.598091 6.914822 6.075618 1.893036 3.159239 1.019662 2.422445 2.078235 2.519738 3.359821 3.918243 4.682772 3.903406 4.490036 2.430848 2.011284 4.778934 4.789059 6.131139 6.136990 6.704520 6.786532 2.270137 3.744304 0.000000 8.609263 4.202884 2.888108 4.194727 2.639550 6.211710 6.335969 4.545046 6.846653 3.411194 2.155899 3.884809 8.476953 2.147411 1.082405 3.399276 7.008121 5.818240 9.171431 9.345769 10.542396 10.692446 11.232401 3.264865 2.484547 4.962754 4.591120 0.000000 9.890310 4.197974 4.210249 2.902607 2.633286 7.311974 4.741587 4.629576 6.530094 3.402121 3.868429 2.155219 8.840635 2.142461 3.398207 1.082567 7.440256 5.122510 9.913497 9.269971 11.204394 10.638583 11.529541 3.270254 4.952496 2.475495 5.458869 4.283210 0.000000 4.907802 11.944804 10.488980 10.292712 10.106097 3.660536 4.427576 4.743251 2.783626 6.042925 6.977896 6.662789 2.148609 8.709012 8.275957 8.014095 2.684478 3.918372 3.388764 1.083600 3.870659 2.148747 3.391426 10.622561 6.841256 6.277722 4.625907 9.067297 8.643085 0.000000 4.475617 10.603322 9.443851 9.141093 8.589560 3.169384 2.385255 3.214985 1.013668 4.495356 5.595662 5.017473 2.508252 7.193152 6.870295 6.408818 2.050400 2.030342 3.647871 2.730726 4.628137 3.947887 4.747875 9.347324 5.626813 4.580314 3.421489 7.749421 7.018542 2.496346 0.000000 2.820456 14.921108 13.385373 13.757550 12.909192 5.120518 7.809306 7.478413 5.647090 8.844454 9.294851 9.893808 3.407057 11.525073 10.668555 11.196138 4.680739 7.005405 2.145532 3.869363 1.082420 3.400846 2.156524 13.668222 8.681244 9.805844 6.886017 11.157679 12.039501 4.952954 5.562488 0.000000 5.626737 14.403700 12.895288 12.741786 12.564549 5.553976 6.721819 7.126438 5.009828 8.468630 9.340198 9.118431 3.405855 11.162440 10.669400 10.478569 4.644631 6.280088 3.864582 2.146227 3.400085 1.083043 2.154324 13.077614 9.088608 8.698800 6.897131 11.409739 11.094470 2.471545 4.543862 4.299170 0.000000 4.850100 15.735140 14.176064 14.289152 13.793101 6.102694 8.123333 8.219428 6.100767 9.625432 10.302454 10.488779 3.884181 12.377357 11.686083 11.853320 5.378875 7.508523 3.383709 3.393596 2.143310 2.154586 1.083509 14.427310 9.843736 10.207094 7.785016 12.303046 12.584962 4.291149 5.750414 2.475352 2.489533 0.000000 C15H10ClF3N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.62030959999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;8;9;5;6;7;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7522,2.2393,-.7522;-7.585,.4129,.1793;-5.9777,.9262,1.5542;-6.2055,-1.1191,.8778;-5.5598,.4463,-.607;2.2485,.9493,.6756;.4451,-2.1637,-1.4196;-.0132,-.2074,-.2915;2.1743,-1.0089,-.5115;-1.4159,-.1112,-.3988;-1.9846,1.1193,-.0363;-2.2438,-1.1617,-.8142;4.2934,-.2458,.3589;-4.1594,.2469,-.4967;-3.3597,1.3035,-.085;-3.6235,-.9755,-.8655;2.8226,-.0248,.1938;.7955,-1.1763,-.7781;5.2379,.7335,.0265;4.746,-1.4468,.9205;6.5948,.5281,.2502;6.1,-1.6547,1.1626;7.0225,-.6659,.8275;-6.3038,.17,.4814;-1.3433,1.9334,.2819;-1.8245,-2.1151,-1.0921;.4643,.5642,.1738;-3.8056,2.2514,.1878;-4.2751,-1.7779,-1.1873;4.0245,-2.2105,1.1859;2.7377,-1.7545,-.904;7.3087,1.2922,-.0293;6.4306,-2.5838,1.6102;8.0799,-.8191,1.0073; 0.6987455 0.0634807 0.0611348 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= 1034 RedAO= T EigKep= 1.26D-06 NBF= 1034 NBsUse= 1030 1.00D-06 EigRej= 9.75D-07 NBFU= 1030 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= 1087 1087 1087 1087 1087 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1672.99556492151 -1673.03789524489 -0.042330323383 -1673.08028142897 -0.042386184080 -1673.08099632690 -0.000714897935 -1673.08105082818 -0.000054501278 -1673.08105646170 -0.000005633516 -1673.08105761222 -0.000001150519 -1673.08105763497 -0.000000022755 -1673.08105764776 -0.000000012786 -1673.08105764843 -0.000000000676 -1673.08105764832 0.000000000117 -1673.08105764812 0.000000000194 -1673.08105765 12 1.667039013892e+03 -8.026924544859e+03 2.642380749953e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546952031 LenY= 7545563169 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. PT10149.900S 2024-08-22T23:50:30.000 -101.56200 -24.73227 -24.72712 -24.72708 -19.19734 -19.13256 -19.11680 -14.37517 -14.36416 -10.48510 -10.33105 -10.31634 -10.25379 -10.24790 -10.23684 -10.21314 -10.19655 -10.19308 -10.19116 -10.19004 -10.18934 -10.18809 -10.18672 -10.18540 -9.47682 -7.24069 -7.23213 -7.23160 -1.34179 -1.25086 -1.24419 -1.11369 -1.09048 -1.06782 -0.96585 -0.94486 -0.90430 -0.87102 -0.84853 -0.79040 -0.77644 -0.76831 -0.74922 -0.72182 -0.68908 -0.66331 -0.64596 -0.63331 -0.62426 -0.62186 -0.61198 -0.60890 -0.58355 -0.56951 -0.54680 -0.53338 -0.50539 -0.49978 -0.49608 -0.49531 -0.48754 -0.48283 -0.47337 -0.46788 -0.46602 -0.45970 -0.45587 -0.45362 -0.44682 -0.44072 -0.43510 -0.43401 -0.43293 -0.42617 -0.40967 -0.40654 -0.39031 -0.38416 -0.38235 -0.36984 -0.34773 -0.34733 -0.33238 -0.32963 -0.31201 -0.30706 -0.29646 -0.27749 -0.27393 -0.26266 -0.24192 -0.06584 -0.03465 -0.03255 -0.02982 -0.00590 -0.00025 0.00070 0.00989 0.01965 0.02451 0.02906 0.03173 0.03606 0.04145 0.04266 0.04912 0.04963 0.05178 0.05450 0.05833 0.06350 0.06833 0.07286 0.07696 0.07978 0.08497 0.08862 0.09142 0.09473 0.09908 0.10385 0.11021 0.11117 0.11238 0.11903 0.12005 0.12436 0.12558 0.12772 0.13429 0.13754 0.13832 0.14375 0.14469 0.14836 0.15136 0.15187 0.15430 0.15833 0.16309 0.16531 0.16719 0.16949 0.17271 0.17448 0.17681 0.18204 0.18382 0.18864 0.18975 0.19345 0.19437 0.19682 0.19848 0.20080 0.20344 0.20485 0.20882 0.21021 0.21439 0.21523 0.21720 0.22167 0.22370 0.22782 0.23071 0.23152 0.23875 0.24023 0.24348 0.24799 0.25027 0.25426 0.25596 0.25938 0.26134 0.26741 0.27034 0.27185 0.27529 0.27669 0.28013 0.28213 0.28911 0.29116 0.29273 0.29454 0.29824 0.30277 0.30568 0.30705 0.30737 0.31456 0.31631 0.31956 0.32234 0.32653 0.32822 0.33150 0.33291 0.33835 0.34068 0.34468 0.35044 0.35227 0.35601 0.36044 0.36299 0.36486 0.36796 0.37151 0.37417 0.37798 0.37967 0.38748 0.38788 0.39153 0.39287 0.39627 0.40385 0.40647 0.41002 0.41318 0.41897 0.42305 0.42416 0.43052 0.43398 0.43657 0.43720 0.44013 0.44263 0.44827 0.45351 0.45536 0.46316 0.47098 0.47435 0.47740 0.48232 0.48342 0.49204 0.49687 0.50522 0.51068 0.51350 0.51774 0.53296 0.53419 0.53650 0.53828 0.54127 0.54435 0.54662 0.55204 0.55475 0.55789 0.56059 0.56349 0.56856 0.57294 0.57435 0.58004 0.58091 0.58663 0.59042 0.59473 0.59599 0.60150 0.60229 0.60585 0.61170 0.61685 0.62059 0.62363 0.62511 0.63027 0.63243 0.63983 0.64542 0.65032 0.65099 0.65519 0.66378 0.66862 0.67206 0.67745 0.68481 0.68635 0.68923 0.69357 0.69847 0.69965 0.70764 0.70966 0.71676 0.71929 0.72667 0.73156 0.73469 0.73912 0.74267 0.74474 0.75478 0.76070 0.76533 0.76799 0.77378 0.77589 0.77791 0.78597 0.79424 0.79821 0.80763 0.81516 0.81904 0.82294 0.82675 0.83049 0.83562 0.84151 0.84472 0.85101 0.85620 0.87016 0.87345 0.87530 0.88311 0.90596 0.91260 0.91762 0.92752 0.93867 0.94079 0.95116 0.95769 0.96276 0.96784 0.96970 0.97603 0.98914 0.99572 1.00180 1.01203 1.01557 1.02384 1.02748 1.03378 1.03893 1.05388 1.05881 1.06026 1.07070 1.08084 1.08246 1.08642 1.09018 1.09597 1.09863 1.09925 1.10579 1.11471 1.12492 1.13221 1.13342 1.14316 1.14530 1.15253 1.15470 1.15602 1.15911 1.16247 1.16902 1.16987 1.17303 1.17687 1.18061 1.18295 1.18728 1.19332 1.19769 1.20375 1.21032 1.21518 1.21687 1.22483 1.22790 1.23146 1.23746 1.23964 1.24229 1.24849 1.25070 1.25576 1.26014 1.26434 1.26916 1.27270 1.27487 1.28030 1.28533 1.28866 1.29179 1.29859 1.30268 1.30327 1.30714 1.30894 1.31335 1.31493 1.32140 1.32486 1.32899 1.33138 1.33737 1.34189 1.34913 1.35416 1.36009 1.36639 1.36986 1.37710 1.38282 1.38469 1.38825 1.39045 1.39663 1.40136 1.40398 1.40843 1.41509 1.41731 1.42402 1.43275 1.43801 1.44320 1.45006 1.45085 1.45613 1.46252 1.46621 1.47496 1.48463 1.48573 1.49414 1.49930 1.50349 1.51283 1.51889 1.52141 1.52888 1.53201 1.54303 1.54958 1.55645 1.56008 1.56917 1.57188 1.58664 1.58974 1.59314 1.60222 1.60483 1.61218 1.61403 1.62427 1.63938 1.64738 1.65475 1.65666 1.66855 1.67467 1.68535 1.69022 1.70247 1.70672 1.71426 1.72065 1.72702 1.74692 1.75399 1.75775 1.77047 1.78369 1.78765 1.80669 1.81190 1.83249 1.84029 1.84787 1.85641 1.86662 1.87922 1.88562 1.89705 1.90156 1.90581 1.91294 1.92108 1.93233 1.93588 1.94874 1.95534 1.96787 1.97842 1.98484 2.00179 2.00639 2.01801 2.02582 2.02743 2.03716 2.03845 2.04748 2.05185 2.07388 2.07980 2.09174 2.09605 2.10479 2.11051 2.12811 2.14004 2.14320 2.15882 2.16849 2.19662 2.19903 2.21033 2.21345 2.22378 2.22827 2.25071 2.25808 2.27861 2.28566 2.28720 2.29791 2.32619 2.33280 2.34708 2.35520 2.35747 2.37337 2.37816 2.39405 2.39645 2.40601 2.40884 2.41006 2.41387 2.43350 2.43963 2.45234 2.47441 2.49281 2.49823 2.51783 2.52194 2.52915 2.54260 2.54365 2.55402 2.56836 2.57633 2.60767 2.62072 2.62444 2.63115 2.64085 2.65450 2.66173 2.68960 2.70901 2.72124 2.73461 2.75515 2.75756 2.76476 2.77266 2.78886 2.79516 2.79668 2.80479 2.80864 2.82139 2.82556 2.83106 2.84224 2.84578 2.85046 2.85391 2.87666 2.88088 2.88194 2.88497 2.89541 2.89904 2.91010 2.91564 2.92015 2.92412 2.93278 2.94336 2.95450 2.96864 2.98143 2.99724 3.00222 3.01435 3.02291 3.02918 3.04162 3.04715 3.06469 3.06896 3.07409 3.09206 3.10285 3.10990 3.11544 3.13377 3.13740 3.14613 3.16264 3.18339 3.19941 3.20493 3.21333 3.21656 3.22729 3.23284 3.24284 3.24374 3.24791 3.25490 3.26033 3.26360 3.27892 3.28723 3.29372 3.29853 3.31011 3.31618 3.32607 3.34071 3.35644 3.36089 3.36395 3.37191 3.37820 3.38608 3.38995 3.40440 3.41291 3.41444 3.41905 3.43170 3.44600 3.45090 3.46127 3.48069 3.49280 3.51018 3.51444 3.52279 3.53091 3.53278 3.55236 3.55627 3.56730 3.57089 3.57984 3.58159 3.59036 3.59729 3.60666 3.61170 3.62066 3.63210 3.64561 3.66055 3.66819 3.67565 3.67744 3.69169 3.70813 3.73252 3.73700 3.74679 3.74987 3.76162 3.77478 3.78128 3.78650 3.79281 3.80257 3.81670 3.82228 3.84480 3.85996 3.87625 3.90145 3.91025 3.91629 3.93774 3.96303 3.96935 3.99644 4.00238 4.03358 4.04011 4.05443 4.07350 4.08932 4.10481 4.11311 4.12602 4.14428 4.16055 4.16755 4.17695 4.19098 4.20594 4.21006 4.21428 4.23487 4.24778 4.25834 4.27418 4.30230 4.30287 4.31170 4.31799 4.32043 4.32461 4.33068 4.33627 4.34746 4.35183 4.36563 4.36961 4.39909 4.41476 4.43430 4.44992 4.45806 4.47568 4.48470 4.49910 4.51338 4.52955 4.53355 4.53666 4.54006 4.54835 4.56145 4.58674 4.60494 4.61997 4.62589 4.64183 4.64510 4.65121 4.66485 4.67042 4.67951 4.68083 4.68968 4.70444 4.70726 4.71559 4.71725 4.72706 4.73607 4.75738 4.76702 4.77738 4.78053 4.79905 4.83320 4.84772 4.86290 4.87142 4.87620 4.89823 4.91816 4.92820 4.94015 4.97833 4.99320 5.01746 5.06151 5.09325 5.10917 5.11422 5.11829 5.13667 5.15626 5.16564 5.17805 5.19010 5.19664 5.23264 5.24331 5.26678 5.27638 5.30417 5.30677 5.31577 5.35517 5.36623 5.38062 5.39861 5.43495 5.45007 5.47536 5.50443 5.52640 5.55985 5.59250 5.59611 5.62939 5.63960 5.65298 5.68742 5.74513 5.76733 5.77690 5.82284 5.84808 5.86014 5.89609 5.90705 5.94099 5.97882 5.99409 6.00818 6.06102 6.08466 6.13990 6.17874 6.26373 6.26785 6.28521 6.29371 6.37963 6.39592 6.40206 6.44378 6.45130 6.46844 6.48257 6.49043 6.51840 6.56045 6.56693 6.58360 6.58778 6.58939 6.60068 6.60084 6.60979 6.64485 6.64940 6.67128 6.68875 6.70025 6.71985 6.76314 6.81102 6.82452 6.83142 6.86050 6.90793 6.91538 6.92293 6.96099 7.07693 7.08133 7.09547 7.11792 7.12528 7.13510 7.14093 7.14287 7.15111 7.17352 7.18621 7.23789 7.24429 7.27529 7.29083 7.29837 7.30296 7.31027 7.31703 7.32799 7.35104 7.35713 7.36426 7.37634 7.38766 7.38926 7.39249 7.39647 7.41799 7.42217 7.43569 7.44272 7.46151 7.50210 7.50763 7.52055 7.52207 7.56784 7.59425 7.61019 7.61546 7.62243 7.63896 7.65753 7.66429 7.67504 7.67841 7.70389 7.84842 7.84987 7.85129 7.87419 7.90610 7.93529 7.94088 7.94695 7.96616 7.97107 8.00313 8.00565 8.05201 8.06093 8.06787 8.10980 8.15734 8.19007 8.25924 8.26697 8.29687 8.30248 8.31882 8.35352 8.41347 8.47082 8.47619 8.51416 8.64794 8.67346 8.75405 9.10269 9.11669 9.36616 9.37976 10.05596 10.32290 10.35031 10.56264 10.65261 10.76994 10.82580 11.09816 11.25256 11.39509 11.49468 14.38640 14.40276 14.44155 14.44445 14.46568 14.49371 14.62540 14.64938 14.66211 14.83645 14.86087 14.95257 15.06965 15.08533 15.09576 19.27585 19.27880 19.28935 19.31899 19.32398 19.33763 19.34132 19.35063 19.38974 19.42404 19.43848 19.45366 19.63240 19.84572 19.84895 23.93869 24.03716 24.46394 24.90492 24.96035 24.96312 24.99583 25.09519 25.17379 25.34590 25.38045 25.38737 25.42741 25.77256 25.80950 26.11343 27.10554 28.34255 36.10738 36.17155 50.25175 50.42355 50.45444 66.96593 67.00208 67.01582 216.07148 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.280954 -0.459660 -0.477901 -0.473285 -0.826552 -0.783327 -0.857552 -0.965466 -0.809126 0.422291 -0.345053 0.259480 0.582165 0.253592 -0.148150 -0.199944 0.486750 1.475567 0.679245 -0.167612 -0.637340 -0.277090 -0.169546 1.716793 0.163957 0.185203 0.369185 0.167688 0.166876 0.171386 0.287439 0.164995 0.163349 0.162597 -0.00000 8.1062 -1.7273 1.4468 8.4136 -124.3387 -141.8039 -150.1241 -18.1159 7.2946 -6.4888 14.4168 -3.0483 -11.3685 -18.1159 7.2946 -6.4888 410.1812 12.7179 15.0311 -41.4276 -90.3666 27.6801 -36.8579 1.7262 20.3933 -30.1220 -16385.3445 -1356.0928 -646.6522 -261.0466 311.8277 -83.2053 -42.6420 -134.6528 -15.3141 -3011.3915 -3128.0746 -343.6548 -65.9011 17.0126 -8.6407 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HIRUELA ALCAMI 2024-08-22T00:00:00.000 0 Single Point Triflumuron CONF10water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1673.0810576 RMSD=2.387e-09 Dipole=3.1888922,0.6847168,0.5649721 Quadrupole=11.0550373,-7.5575983,-3.497439,6.7786354,12.6498556,5.2985522 PG=C01 [X(C15H10Cl1F3N2O3)] 0 4.8096175108 -0.7620774749 -2.2982192709 0 -7.5005627534 -0.0230498316 -0.2187838007 0 -5.9414518357 1.3578047926 -0.8510750004 0 -6.1033301069 0.7969504902 1.2349964755 0 -5.4572785792 -0.760883848 -0.2575689752 0 2.3016075612 0.6779423492 -1.0304759643 0 0.626660342 -1.274386242 2.2430488883 0 0.0934626599 -0.2740081286 0.2368291799 0 2.304199715 -0.3939280774 0.994401438 0 -1.3079761747 -0.4205378011 0.1823992394 0 -1.9147521742 -0.1445061797 -1.0522966173 0 -2.0998326468 -0.7936382328 1.27566506 0 4.3817141733 0.481125185 0.1290881721 0 -4.0557814753 -0.6053620938 -0.1002559484 0 -3.2922090291 -0.2370659278 -1.1987094207 0 -3.4817669506 -0.8889945565 1.12758384 0 2.9107635599 0.2679555328 -0.0448448604 0 0.9370616952 -0.6834911441 1.2116686179 0 5.310905464 0.1149089251 -0.8527614354 0 4.8482062362 1.1228012081 1.2838343829 0 6.6661391307 0.3828534964 -0.694897848 0 6.2001441555 1.4091560266 1.4431569506 0 7.107124035 1.0391938527 0.4525646253 0 -6.2220755741 0.3235130334 -0.0261343984 0 -1.3012922223 0.1408601188 -1.8993227708 0 -1.6510610622 -1.0051010429 2.2327648874 0 0.5404011604 0.1567338357 -0.5721322609 0 -3.7672565996 -0.0310270786 -2.1492236847 0 -4.1057106095 -1.178922224 1.9633997649 0 4.1385303522 1.4149392904 2.0488211784 0 2.8950219477 -0.7285095167 1.7470677915 0 7.3685545344 0.0764036144 -1.4593147501 0 6.5411615761 1.9182385784 2.336199164 0 8.1629756697 1.253080553 0.5684158964