Gaussian 16 GINC-GANDULLAS APULGAR Optimization flamprop-m CONF30 water EM64L-G16RevC.01 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 83 83 570 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H13ClFNO3)] C1[X(C16H13ClFNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 308.62750319999975 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1905,2.2169,-2.1219;-3.4359,2.6657,.4616;2.4197,-2.0082,.1321;4.6162,.8014,.0416;2.8424,.699,-1.3112;1.2666,-.1931,.8067;2.5321,.4811,1.081;.0527,.5458,.7235;1.3429,-1.4607,.3271;2.3572,1.8399,1.7497;.0643,-2.1757,.0529;3.3233,.6545,-.2055;-.4072,.972,-.5157;-.6707,.8387,1.8717;-1.5922,1.682,-.5994;-1.8511,1.5579,1.7891;-.1629,-2.6678,-1.2286;-.8562,-2.4233,1.0667;-2.3011,1.9741,.5538;-1.3205,-3.3821,-1.5003;-2.0004,-3.1587,.796;-2.2379,-3.6316,-.4883;3.1139,-.15,1.7554;1.8284,1.7357,2.6954;3.3379,2.2581,1.9707;1.8195,2.5492,1.122;.1492,.7473,-1.4149;-.322,.4964,2.8361;-2.4238,1.7893,2.6772;.555,-2.4804,-2.0172;-.6768,-2.0595,2.0703;-1.5027,-3.7487,-2.5019;-2.7079,-3.3606,1.5892;-3.1362,-4.1969,-.6991;5.1025,.9708,-.7811; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5106850/Gau-24363.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5106850/" chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/wat #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 flamprop-m CONF30 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7211 1.3321 1.2237 1.3245 0.9705 1.2066 1.46 1.4236 1.3574 1.5245 1.5202 1.0916 1.3888 1.3883 1.4904 1.0885 1.0887 1.0892 1.3914 1.3916 1.3839 1.081 1.3848 1.0811 1.3849 1.379 1.0818 1.3871 1.0828 1.3868 1.0824 1.3886 1.0821 1.389 1.0819 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 110.5056 120.6928 116.6738 120.7962 113.2399 110.1709 108.1216 109.2251 107.7852 108.1438 119.5945 120.3575 120.0479 121.5739 120.7286 117.6957 110.5775 109.1503 112.5967 107.3398 108.8607 108.1504 118.633 121.2513 120.0051 123.7774 111.2714 124.9081 119.6638 120.527 119.8077 120.2882 120.2005 119.5074 120.7048 119.5457 119.748 119.2361 120.8893 119.8733 119.9202 120.0884 119.9842 119.8571 120.3978 119.7371 119.205 119.7826 121.0122 120.0752 119.7573 120.1666 120.141 119.6875 120.1714 119.9817 120.02 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 1.5255 -176.1887 21.2858 -101.3653 140.6467 -174.0257 63.3232 -54.6648 94.6693 -85.4315 -69.3867 110.5124 -0.1622 179.363 164.5095 -15.9653 59.1723 177.0361 -62.8507 -177.6534 -59.7896 60.3236 -60.3815 57.4822 177.5954 -157.3688 24.9481 77.6508 -100.0324 -39.3944 142.9224 179.5275 -0.0284 -0.372 -179.9279 179.9845 -0.7418 -0.1168 179.1569 -57.4227 118.753 123.0478 -60.7764 177.5225 -3.4541 1.2978 -179.6788 -176.2511 2.7166 -0.1273 178.8405 -179.7228 0.7134 -0.1637 -179.7275 0.2589 179.8403 -179.0198 0.5616 -0.0054 179.8542 179.5634 -0.577 179.9468 0.088 0.3611 -179.4977 -1.4264 178.9298 179.5491 -0.0946 -0.9164 179.2107 -179.891 0.2361 0.3852 -179.425 -179.9725 0.2173 0.79 -179.3998 -179.3377 0.4725 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 592 A 570 A 913 592 1958.9199466995 35 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= 570 RedAO= T EigKep= 1.12D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.08D-07 NBFU= 568 Berny optimization. local minimum Step number 13 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00143 0.00434 0.00568 0.00801 0.01499 0.01779 0.01841 0.02039 0.02101 0.02228 0.02234 0.02243 0.02244 0.02248 0.02251 0.02252 0.02257 0.02273 0.02285 0.02287 0.02301 0.02321 0.02324 0.02340 0.02529 0.02740 0.04680 0.05062 0.05429 0.05523 0.05680 0.05890 0.06644 0.15007 0.15798 0.15943 0.15994 0.16000 0.16000 0.16002 0.16006 0.16009 0.16025 0.16077 0.16148 0.18830 0.20352 0.21515 0.21863 0.22006 0.22235 0.22770 0.23608 0.24285 0.24566 0.24803 0.24947 0.25002 0.25067 0.25540 0.26519 0.29586 0.30310 0.30635 0.33071 0.33898 0.34635 0.34957 0.35020 0.35359 0.35583 0.35679 0.35744 0.35754 0.35781 0.35811 0.35953 0.35963 0.39762 0.40554 0.42322 0.43062 0.43287 0.43737 0.43928 0.46181 0.47345 0.47569 0.47867 0.47931 0.48309 0.48793 0.50790 0.53179 0.54532 0.58179 0.61717 0.92892 0.98154 -1.77468576e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.31015 2.55568 2.33926 2.53982 1.83856 2.29080 2.78841 2.72096 2.58797 2.89347 2.88710 2.05938 2.63441 2.63416 2.82761 2.06018 2.06098 2.06185 2.64299 2.64300 2.62563 2.04264 2.62749 2.04409 2.62916 2.61608 2.04597 2.63207 2.04801 2.63256 2.04586 2.63756 2.04841 2.63736 2.04835 2.04865 1.90526 2.09619 2.02894 2.11363 1.98493 1.92133 1.87479 1.91042 1.89910 1.86936 2.08059 2.10022 2.10236 2.11196 2.10099 2.07022 1.92211 1.89523 1.95160 1.89284 1.90366 1.89734 2.05838 2.13053 2.09321 2.15360 1.94035 2.18878 2.08658 2.09571 2.10084 2.09398 2.09388 2.09521 2.10034 2.09742 2.08543 2.08013 2.12275 2.08023 2.09446 2.08654 2.10209 2.09202 2.09677 2.09434 2.08725 2.07820 2.11772 2.09507 2.09096 2.09715 2.09739 2.08882 2.09697 2.09388 2.09496 2.09433 0.01924 -3.09160 0.48366 -1.66731 2.58619 -2.97018 1.16203 -0.86765 1.67212 -1.47475 -1.14187 1.99445 0.01739 -3.12951 2.84339 -0.30351 1.02087 3.09109 -1.09865 -3.10540 -1.03518 1.05827 -1.06793 1.00229 3.09574 -2.76480 0.40828 1.32444 -1.78566 -0.73172 2.44136 3.11806 -0.01173 -0.01825 3.13515 -3.13144 -0.00599 0.00481 3.13026 -0.88405 2.20782 2.26282 -0.92850 3.11610 -0.04037 0.02313 -3.13334 -3.09466 0.03493 -0.00377 3.12583 -3.12205 0.01880 0.00770 -3.13463 0.00790 3.13600 -3.11754 0.01056 -0.00267 3.13469 3.13966 -0.00616 3.13012 -0.00727 0.00169 -3.13570 -0.02221 3.12200 3.13439 -0.00458 -0.01653 3.12863 3.13705 -0.00098 0.00194 -3.13511 3.14090 0.00385 0.01749 -3.12864 -3.12769 0.00937 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -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 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-0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00004 -0.00001 0.00003 -0.00002 -0.00000 0.00007 -0.00008 -0.00001 -0.00003 0.00002 0.00000 0.00005 -0.00007 0.00002 -0.00000 0.00002 0.00004 -0.00004 0.00001 -0.00002 0.00004 -0.00004 -0.00001 0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00009 0.00038 0.00027 0.00029 0.00049 0.00038 0.00041 -0.00001 -0.00003 -0.00014 -0.00016 -0.00008 -0.00008 0.00004 0.00004 0.00006 0.00002 0.00003 0.00012 0.00008 0.00008 0.00010 0.00006 0.00006 -0.00042 -0.00053 -0.00050 -0.00061 -0.00044 -0.00055 -0.00003 -0.00003 -0.00001 -0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00003 -0.00010 -0.00003 -0.00010 -0.00007 -0.00005 0.00001 0.00002 0.00006 0.00005 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00001 3.31017 2.55572 2.33927 2.53984 1.83855 2.29077 2.78839 2.72096 2.58792 2.89347 2.88707 2.05940 2.63442 2.63416 2.82762 2.06018 2.06098 2.06184 2.64297 2.64302 2.62563 2.04263 2.62750 2.04409 2.62914 2.61608 2.04596 2.63208 2.04801 2.63255 2.04587 2.63755 2.04841 2.63737 2.04835 2.04865 1.90527 2.09619 2.02898 2.11362 1.98496 1.92132 1.87478 1.91050 1.89902 1.86935 2.08056 2.10025 2.10237 2.11202 2.10092 2.07023 1.92211 1.89525 1.95164 1.89280 1.90367 1.89731 2.05843 2.13049 2.09320 2.15362 1.94033 2.18879 2.08655 2.09570 2.10087 2.09399 2.09387 2.09520 2.10033 2.09741 2.08544 2.08010 2.12275 2.08025 2.09446 2.08655 2.10208 2.09202 2.09676 2.09434 2.08725 2.07819 2.11774 2.09507 2.09096 2.09715 2.09738 2.08884 2.09696 2.09388 2.09496 2.09433 0.01926 -3.09170 0.48404 -1.66705 2.58648 -2.96969 1.16241 -0.86724 1.67211 -1.47477 -1.14200 1.99429 0.01732 -3.12958 2.84343 -0.30347 1.02093 3.09111 -1.09862 -3.10528 -1.03510 1.05836 -1.06783 1.00235 3.09581 -2.76523 0.40775 1.32394 -1.78627 -0.73217 2.44081 3.11803 -0.01176 -0.01826 3.13514 -3.13140 -0.00598 0.00483 3.13025 -0.88407 2.20772 2.26279 -0.92860 3.11604 -0.04042 0.02314 -3.13331 -3.09460 0.03498 -0.00377 3.12581 -3.12205 0.01880 0.00770 -3.13464 0.00789 3.13599 -3.11752 0.01058 -0.00268 3.13470 3.13966 -0.00615 3.13012 -0.00727 0.00169 -3.13571 -0.02221 3.12201 3.13438 -0.00459 -0.01652 3.12863 3.13707 -0.00096 0.00193 -3.13512 3.14089 0.00383 0.01749 -3.12864 -3.12768 0.00937 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001764 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.870542e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7517 1.3524 1.2379 1.344 0.9729 1.2122 1.4756 1.4399 1.3695 1.5312 1.5278 1.0898 1.3941 1.3939 1.4963 1.0902 1.0906 1.0911 1.3986 1.3986 1.3894 1.0809 1.3904 1.0817 1.3913 1.3844 1.0827 1.3928 1.0838 1.3931 1.0826 1.3957 1.084 1.3956 1.0839 1.0841 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 109.1635 120.1027 116.2495 121.1022 113.728 110.0842 107.4174 109.4592 108.8103 107.1064 119.2087 120.3339 120.4566 121.0067 120.378 118.6146 110.1291 108.5887 111.8186 108.4519 109.0716 108.7094 117.9365 122.0702 119.932 123.3924 111.1741 125.4076 119.5521 120.0755 120.369 119.9762 119.9705 120.0468 120.3408 120.1731 119.4861 119.1826 121.6245 119.1885 120.0036 119.5498 120.441 119.8637 120.136 119.9968 119.5908 119.0723 121.3364 120.0388 119.803 120.158 120.1715 119.6807 120.1475 119.9705 120.0325 119.9965 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 1.1026 -177.1358 27.7118 -95.5301 148.1778 -170.1788 66.5793 -49.7128 95.8055 -84.4967 -65.4241 114.2737 0.9967 -179.3076 162.9141 -17.3901 58.4914 177.1063 -62.9479 -177.9261 -59.3112 60.6346 -61.1877 57.4272 177.373 -158.4116 23.3929 75.8849 -102.3106 -41.9247 139.8798 178.6516 -0.6719 -1.0458 179.6307 -179.4183 -0.3431 0.2757 179.3509 -50.6523 126.4987 129.65 -53.1991 178.5395 -2.3129 1.3254 -179.527 -177.3112 2.0013 -0.2157 179.0968 -178.8803 1.0773 0.4412 -179.6012 0.4528 179.6797 -178.6216 0.6052 -0.1532 179.6045 179.8892 -0.3531 179.3425 -0.4164 0.0966 -179.6623 -1.2725 178.8775 179.5876 -0.2625 -0.9469 179.2575 179.7396 -0.056 0.111 -179.6287 179.9605 0.2208 1.0021 -179.258 -179.2032 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422427615 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.1905,2.2169,-2.1219;-3.4359,2.6657,.4616;2.4197,-2.0082,.1321;4.6162,.8014,.0416;2.8423,.699,-1.3112;1.2666,-.1931,.8067;2.5321,.4811,1.081;.0527,.5458,.7235;1.3429,-1.4607,.3271;2.3572,1.8399,1.7497;.0642,-2.1757,.0529;3.3233,.6545,-.2055;-.4072,.972,-.5157;-.6707,.8387,1.8717;-1.5922,1.682,-.5994;-1.8511,1.5579,1.7891;-.1629,-2.6678,-1.2286;-.8562,-2.4233,1.0667;-2.3011,1.9741,.5538;-1.3205,-3.3821,-1.5003;-2.0004,-3.1588,.796;-2.2379,-3.6316,-.4882;3.1139,-.15,1.7554;1.8284,1.7357,2.6954;3.3379,2.2581,1.9707;1.8195,2.5492,1.122;.1492,.7473,-1.4149;-.322,.4964,2.8361;-2.4238,1.7892,2.6772;.555,-2.4804,-2.0172;-.6768,-2.0595,2.0703;-1.5027,-3.7486,-2.5019;-2.7079,-3.3606,1.5892;-3.1362,-4.1969,-.6991;5.1024,.9708,-.7811; 0.000000 2.902888 0.000000 6.647269 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2.790164 1.393093 5.108196 2.417036 0.000000 6.014975 6.565448 4.997948 8.234183 6.742822 5.117639 6.539794 4.981320 4.286160 7.565171 2.791026 7.059327 4.956272 5.434006 5.365014 5.825321 2.415440 2.417191 5.780217 1.395736 1.395632 0.000000 7.031049 7.338861 2.484253 2.481888 3.184506 2.080283 1.089779 3.347284 2.595010 2.146649 4.032985 2.121613 4.356421 3.994075 5.614726 5.338707 5.054929 4.686122 6.007803 6.361332 6.071605 6.792731 0.000000 6.533186 5.986739 4.544965 3.970645 4.295522 2.770865 2.163768 2.994969 4.007038 1.090202 5.075170 3.450170 4.137461 2.832048 4.934830 3.901524 6.306832 5.221738 4.822630 7.425527 6.535631 7.525400 2.488257 0.000000 7.051067 7.064420 4.725428 2.718159 3.695664 3.434558 2.144422 3.954850 4.544871 1.090625 5.875550 2.706506 4.772530 4.260118 5.703336 5.275298 6.906324 6.377597 5.905406 8.175257 7.738962 8.541682 2.440969 1.769366 0.000000 5.374349 5.358064 4.733625 3.470042 3.263436 2.830065 2.185574 2.713997 4.150141 1.091081 5.210195 2.766082 3.303367 3.020654 4.036016 3.800772 6.198369 5.625591 4.234197 7.345422 6.878877 7.644051 3.068061 1.776607 1.772942 0.000000 2.879591 4.515702 3.855620 4.668092 2.613426 2.657939 3.476969 2.149910 3.014794 4.137087 3.224194 3.350969 1.080917 3.398314 2.148826 3.876183 3.486382 4.016236 3.385775 4.409997 4.852077 5.015721 4.407489 4.689097 4.994619 3.700423 0.000000 5.619045 4.501709 4.665895 5.685034 5.168917 2.678996 3.350228 2.149317 3.658076 3.112029 3.999407 4.719907 3.398327 1.081684 3.867563 2.146948 5.319105 3.559141 3.375922 6.092854 4.646921 5.812901 3.752819 2.433749 4.103707 3.257053 4.288993 0.000000 4.863031 2.580417 6.736839 7.566745 6.601121 4.619154 5.396421 3.403089 5.569827 4.881772 5.484552 6.482135 3.877659 2.164280 3.391184 1.082680 6.546903 4.824111 2.133210 6.970873 5.404119 6.463918 6.053643 4.346059 5.849041 4.487503 4.958571 2.499779 0.000000 5.643072 7.221151 2.781078 5.625916 4.102028 3.774363 4.756234 4.273138 2.661635 6.122148 2.150748 4.609648 4.065797 5.442519 5.104224 6.265733 1.083758 3.400782 6.106612 2.155011 3.873885 3.400530 5.026508 6.537807 6.859990 6.252703 3.454108 5.919000 7.234686 0.000000 5.968623 5.527834 3.752705 6.433751 5.576108 2.932981 4.230262 2.903316 2.756918 4.917463 2.156061 5.359588 3.815297 2.832097 4.484682 3.699794 3.403650 1.082624 4.425363 3.875734 2.149613 3.397763 4.358109 4.547635 5.895522 5.218302 4.366997 2.720343 4.204986 4.295365 0.000000 6.158807 7.588459 4.996698 8.064420 6.400735 5.663887 6.910083 5.740386 4.628926 8.139106 3.398783 6.968579 5.374497 6.602530 5.936816 7.080868 2.148429 3.877065 6.767297 1.083970 3.400418 2.154815 7.200040 8.374020 9.008299 8.170664 4.988613 7.126614 7.909976 2.480682 4.959688 0.000000 6.494781 6.039134 5.581980 8.643142 7.437036 5.141805 6.556601 4.821434 4.677102 7.278573 3.396968 7.485549 5.209287 4.704790 5.445058 4.982781 3.874038 2.147339 5.333776 3.400305 1.083941 2.154586 6.740259 6.933311 8.297198 7.418199 5.677839 4.818408 5.308991 4.957730 2.471087 4.297636 0.000000 6.567157 7.053870 6.058039 9.306315 7.762343 6.180182 7.613155 5.954976 5.370175 8.603581 3.875119 8.123603 5.849004 6.313348 6.088000 6.551995 3.397663 3.398710 6.433292 2.153591 2.153115 1.084100 7.870673 8.532737 9.595603 8.646265 5.921910 6.699476 7.105568 4.296928 4.291905 2.482894 2.482026 0.000000 7.425802 8.715236 4.186577 0.972923 2.332508 4.334568 3.224393 5.255408 4.662211 3.846882 6.034606 1.900383 5.448945 6.316544 6.647376 7.371214 6.433063 7.149522 7.502514 7.803703 8.405280 8.692276 3.416350 4.852164 3.513880 4.115261 4.928159 6.516120 8.264278 5.842732 7.179703 8.298152 9.285520 9.744487 0.000000 C16H13ClFNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6274,-1.7943,2.0632;-3.5592,-2.518,-.6503;2.5518,1.8604,.0548;4.4689,-1.163,.7095;2.4878,-.8603,1.7357;1.3566,.0669,-.6589;2.6141,-.7042,-.6952;.0896,-.6171,-.6619;1.4564,1.3693,-.2475;2.4821,-2.0661,-1.3825;.2111,2.1957,-.1757;3.151,-.8992,.7217;-.5526,-.8647,.5504;-.4898,-1.0207,-1.8638;-1.7887,-1.4992,.554;-1.7193,-1.6699,-1.8588;-.0412,2.8993,1.0063;-.6582,2.3247,-1.2638;-2.3571,-1.8983,-.6515;-1.1721,3.706,1.1089;-1.7757,3.1507,-1.1647;-2.04,3.8336,.0234;3.3475,-.107,-1.2366;2.1342,-1.9368,-2.4077;3.4644,-2.5391,-1.4084;1.7912,-2.7229,-.8518;-.095,-.5544,1.4792;.0104,-.8152,-2.8006;-2.1958,-1.9903,-2.7767;.6407,2.8008,1.8429;-.4582,1.7929,-2.1853;-1.3741,4.2355,2.0329;-2.4408,3.2579,-2.0138;-2.9169,4.4662,.1013;4.7703,-1.3264,1.62; 0.2863282 0.2363645 0.1699619 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 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= 570 RedAO= T EigKep= 1.21D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.12D-07 NBFU= 568 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 1 -1.28848763e-01 -9.53743952e-01 -1.96718715e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 17 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004515756 0.004048128 -0.014053651 -0.013607905 0.007888950 0.000689294 0.018181664 -0.009459380 -0.002471185 0.013659782 0.001141368 0.005638545 -0.005131981 0.001124374 -0.011765581 0.001134316 -0.001723708 0.001904635 0.003847430 0.002063298 0.005527914 -0.005082361 0.003326444 0.000241608 -0.013453624 0.002315699 0.000474207 0.000969105 0.004979145 0.003119818 0.001686146 -0.000715266 0.000096056 -0.005156946 -0.001006279 0.004549561 0.003231155 -0.001023685 -0.003867637 0.000879191 -0.000946810 0.004943762 0.002997813 -0.001980216 0.004662379 -0.001737152 0.000670374 0.005122080 0.002631942 0.000629730 -0.004349668 0.000168901 0.001004607 0.005390013 0.007535543 -0.004884519 0.002215151 -0.000470221 -0.001674901 -0.004610067 -0.003216682 -0.000918999 0.003317662 -0.004670705 -0.002557773 -0.000838984 0.000444528 -0.001018053 -0.002051552 -0.001331741 -0.000894784 0.000650141 0.002084968 -0.000182247 -0.000633360 -0.001168014 -0.000048560 -0.001496534 0.001033268 -0.000484385 0.000322267 0.000941961 -0.000470522 0.000219435 -0.001246036 0.000748350 -0.000109646 0.001198998 0.000557355 -0.000003013 0.000642811 0.001003146 0.000180262 -0.000269505 -0.000479443 -0.001316793 -0.000987305 -0.000330445 0.001087098 -0.001277089 -0.000748551 -0.000290524 0.000053500 0.000047558 -0.002493691 0.018181664 0.004401373 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1458.38110495253 -1458.38110563757 -0.000000685040 -1458.38110564103 -0.000000003457 -1458.38110564476 -0.000000003730 -1458.38110564508 -0.000000000324 -1458.38110564512 -0.000000000038 -1458.38110564515 -0.000000000034 -1458.38110564504 0.000000000117 -1458.38110565 8 1.453300559818e+03 -7.320146668619e+03 2.461731050777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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) PT40977.900S Thu Jun 1 06:01:45 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.359628 -0.169997 -0.358301 -0.216847 -0.395677 0.554567 -0.312076 0.040702 -1.127704 -0.644524 1.541823 0.350910 -0.546375 -0.316400 0.514059 -0.037726 -0.141737 -0.220521 -0.784358 -0.129898 -0.376506 -0.147826 0.247128 0.191893 0.184581 0.191315 0.201195 0.188528 0.183708 0.167264 0.166769 0.166062 0.166275 0.166667 0.343400 -0.00000 -101.57024 -24.71028 -19.18137 -19.13214 -19.11372 -14.36744 -10.32323 -10.29562 -10.28236 -10.25497 -10.23620 -10.23345 -10.20089 -10.19706 -10.19601 -10.19524 -10.18492 -10.18425 -10.18154 -10.18042 -10.18024 -10.17062 -9.48470 -7.24946 -7.23951 -7.23906 -1.24937 -1.12471 -1.06358 -1.03756 -0.96608 -0.90853 -0.86924 -0.85612 -0.80299 -0.77318 -0.76284 -0.75642 -0.75506 -0.68174 -0.66137 -0.64746 -0.63993 -0.61706 -0.60442 -0.57167 -0.56536 -0.54653 -0.53771 -0.51982 -0.51174 -0.49643 -0.49323 -0.49076 -0.47434 -0.46698 -0.46341 -0.45689 -0.45142 -0.44222 -0.43689 -0.42919 -0.42681 -0.42382 -0.41010 -0.40205 -0.39847 -0.38671 -0.37818 -0.37487 -0.37014 -0.36416 -0.35449 -0.34911 -0.34243 -0.33332 -0.30587 -0.29603 -0.28389 -0.27424 -0.26873 -0.26286 -0.25226 -0.05076 -0.03903 -0.02824 -0.01886 -0.01647 -0.00755 0.00257 0.01284 0.01385 0.01791 0.02428 0.03253 0.03554 0.03983 0.04180 0.04705 0.05362 0.05626 0.06109 0.06336 0.06934 0.07026 0.07655 0.07846 0.08732 0.09003 0.09591 0.09731 0.10316 0.10678 0.11108 0.11166 0.11508 0.12024 0.12267 0.12575 0.12702 0.13009 0.13423 0.14075 0.14221 0.14643 0.14886 0.15658 0.15828 0.16122 0.16257 0.16396 0.16809 0.17180 0.17282 0.17371 0.17995 0.18217 0.18661 0.18927 0.19085 0.19624 0.19838 0.20381 0.20451 0.20796 0.20830 0.21375 0.21489 0.22053 0.22277 0.22799 0.22920 0.23040 0.23476 0.23863 0.23959 0.24466 0.24669 0.24797 0.25032 0.25397 0.25666 0.25928 0.26383 0.26605 0.26860 0.27135 0.27626 0.28285 0.28378 0.28840 0.29100 0.29372 0.30003 0.30143 0.30460 0.30814 0.31175 0.31513 0.32034 0.32296 0.32859 0.33243 0.33561 0.33874 0.33946 0.34779 0.35142 0.35605 0.35740 0.35959 0.36556 0.37060 0.37216 0.37737 0.38289 0.38557 0.39756 0.40772 0.40895 0.41166 0.41902 0.42331 0.42480 0.44401 0.44829 0.45511 0.45995 0.46958 0.47225 0.48130 0.48849 0.50303 0.50739 0.51847 0.52468 0.53482 0.54725 0.55018 0.55245 0.56273 0.56413 0.56744 0.58035 0.58196 0.58623 0.59483 0.59802 0.60359 0.61038 0.61664 0.62303 0.62945 0.63250 0.64145 0.64786 0.65892 0.66015 0.66799 0.67300 0.68252 0.68590 0.68920 0.69857 0.70081 0.70520 0.71060 0.71392 0.72111 0.72680 0.73126 0.73572 0.73765 0.74164 0.75103 0.76318 0.76665 0.76966 0.78003 0.78184 0.78437 0.79288 0.80182 0.80458 0.81177 0.82256 0.83453 0.84230 0.84602 0.85032 0.85629 0.86040 0.86368 0.87084 0.88377 0.89416 0.90192 0.90364 0.91242 0.92220 0.93350 0.93651 0.95054 0.95899 0.96783 0.97467 0.99049 0.99828 1.00705 1.01331 1.02806 1.03632 1.04181 1.05008 1.06184 1.07422 1.08186 1.09113 1.10794 1.11217 1.11572 1.12774 1.13199 1.13454 1.14385 1.15308 1.16595 1.18211 1.18699 1.20075 1.20804 1.22079 1.23284 1.23660 1.25502 1.26065 1.27254 1.27991 1.28430 1.28868 1.30664 1.31070 1.33528 1.34340 1.35985 1.38408 1.40302 1.41657 1.44094 1.44693 1.45936 1.47291 1.48390 1.49629 1.50722 1.50923 1.51852 1.52283 1.53289 1.54145 1.54805 1.55402 1.56392 1.56733 1.57632 1.58490 1.58673 1.59495 1.60031 1.61928 1.62498 1.63349 1.64073 1.64515 1.65517 1.66014 1.66748 1.68614 1.68841 1.70213 1.70650 1.71950 1.72765 1.74021 1.75329 1.75735 1.77700 1.78629 1.79753 1.80145 1.81031 1.81179 1.83305 1.84354 1.85133 1.86910 1.87503 1.90024 1.90276 1.91339 1.91831 1.93412 1.94712 1.95338 1.95787 1.96003 1.96597 1.97035 1.97539 1.99544 2.00605 2.01824 2.03052 2.03793 2.04579 2.05096 2.05515 2.06953 2.08439 2.08844 2.09901 2.11027 2.13440 2.15254 2.15998 2.18409 2.19431 2.22045 2.24546 2.25611 2.27036 2.28255 2.28903 2.30909 2.33057 2.35342 2.36287 2.38271 2.40634 2.40977 2.42739 2.43921 2.44816 2.46712 2.49846 2.51914 2.53993 2.55556 2.56105 2.56853 2.59023 2.60413 2.62655 2.63286 2.64191 2.65416 2.66995 2.67825 2.68558 2.70540 2.71903 2.73471 2.73514 2.74983 2.75243 2.75882 2.77126 2.77926 2.78439 2.80492 2.81217 2.82037 2.82474 2.82849 2.83597 2.85403 2.86080 2.86188 2.86731 2.87574 2.88537 2.90672 2.91725 2.92840 2.93562 2.93834 2.95796 2.96670 2.98537 3.00175 3.01258 3.02521 3.04707 3.06055 3.10974 3.11386 3.12937 3.13752 3.15654 3.17709 3.19566 3.20193 3.22581 3.23362 3.25824 3.32673 3.34192 3.35923 3.37235 3.38796 3.41438 3.42077 3.45238 3.50896 3.52447 3.55224 3.56460 3.57367 3.61845 3.64117 3.64882 3.67738 3.68592 3.73197 3.77014 3.80339 3.80562 3.82249 3.86030 3.89416 3.90689 3.96677 3.97929 3.99777 4.03773 4.07034 4.09314 4.09854 4.11910 4.15373 4.16037 4.16796 4.17607 4.24250 4.30635 4.84454 4.84918 4.85030 4.89520 5.00239 5.01991 5.08056 5.14122 5.21783 5.26633 5.39670 5.61376 5.78647 5.86723 6.32685 6.43594 6.72255 9.78881 23.53897 23.66579 23.80155 23.85918 23.88998 23.92456 23.92999 23.96362 23.98571 23.99620 24.03523 24.07602 24.08568 24.09485 24.16799 24.19113 25.86365 26.17008 26.69136 35.59454 49.88029 50.00724 50.03140 66.78776 215.78440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.381198 -0.181938 -0.373358 -0.230364 -0.384555 0.549645 -0.299831 -0.107029 -0.991540 -0.654063 1.605245 0.339271 -0.564791 -0.240239 0.570800 -0.044694 -0.135002 -0.325695 -0.782576 -0.208333 -0.363348 -0.147070 0.245014 0.192300 0.185107 0.192323 0.203900 0.189264 0.187449 0.169436 0.175235 0.168670 0.168511 0.169228 0.341829 -0.00000 -6.73480666e-02 -9.20658547e-01 -1.94222393e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1712 -2.3401 -4.9366 5.4659 -137.7073 -136.3619 -120.4271 -27.0036 4.5308 6.9874 -6.2085 -4.8632 11.0717 -27.0036 4.5308 6.9874 65.8800 -29.6785 -23.2771 -21.9803 -27.4606 17.5365 4.4046 -7.9409 10.7603 -9.7751 -3861.5316 -3539.7578 -1212.8711 -297.0311 222.2899 -190.0564 70.4602 49.5960 41.0376 -1235.4945 -757.9356 -737.9562 -58.9380 21.4831 -4.8790 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1458.3811056 4.674E-9 7.947E-6 -1.34236,-7.1278869,8.4702469,19.4763828,-2.7060351,6.6060367 C01 [X(C16H13Cl1F1N1O3)] -0.2426646 0.772049 1.9923443 0.000003346 0.000003170 0.000001978 -0.000005126 0.000008956 0.000001934 0.000004624 -0.000018233 -0.000006480 0.000012384 -0.000001150 0.000002951 0.000009228 -0.000007138 0.000022032 0.000005931 -0.000015624 -0.000020684 -0.000001424 0.000002272 -0.000007739 0.000005270 -0.000003492 0.000013329 -0.000004440 0.000031935 0.000023676 0.000001693 -0.000009961 -0.000000154 0.000003625 -0.000003897 -0.000013523 -0.000024413 -0.000003940 -0.000024206 0.000005238 0.000001202 -0.000007094 0.000000196 -0.000000383 -0.000004055 -0.000004893 0.000007093 -0.000002650 -0.000005475 0.000005085 0.000010152 -0.000001521 0.000006143 0.000005456 -0.000008231 -0.000001511 -0.000000419 0.000011802 -0.000003213 -0.000003851 -0.000008232 -0.000001059 -0.000002763 -0.000000227 0.000006292 0.000007692 -0.000003975 -0.000000464 -0.000007691 0.000003102 -0.000003092 0.000002630 0.000004928 -0.000002161 0.000002411 0.000002844 -0.000001754 0.000002898 0.000004389 0.000001493 0.000002817 0.000001712 -0.000000296 0.000000893 0.000000981 -0.000001291 0.000000822 0.000005004 0.000000561 0.000001647 -0.000002770 -0.000000186 -0.000002870 -0.000001414 0.000002173 0.000001212 -0.000003977 0.000002330 -0.000001705 -0.000004135 0.000002341 -0.000001327 -0.000005608 0.000003998 -0.000001347 -0.000000438 -0.000006197 0.000004025 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2497,2.1291,-2.1546;-3.4525,2.7059,.4866;2.4275,-2.0165,.1155;4.5852,.9087,-.0612;2.7256,.8225,-1.3276;1.2648,-.2047,.8367;2.5527,.4729,1.0802;.0494,.5627,.7531;1.3351,-1.4757,.3314;2.4213,1.7841,1.8599;.0601,-2.2063,.0496;3.2649,.7381,-.2452;-.4284,.9459,-.4993;-.6436,.9123,1.9109;-1.6153,1.6624,-.59;-1.8229,1.6432,1.8208;-.0914,-2.7986,-1.2083;-.9384,-2.3579,1.0171;-2.2981,2.0065,.5723;-1.248,-3.5152,-1.506;-2.0833,-3.0949,.7228;-2.2448,-3.6653,-.5406;3.1798,-.213,1.6494;1.9471,1.6012,2.8244;3.42,2.185,2.0368;1.8387,2.5256,1.3111;.1171,.6767,-1.3928;-.2714,.6018,2.878;-2.3852,1.9246,2.7022;.6897,-2.6836,-1.9508;-.8179,-1.9131,1.9968;-1.37,-3.9574,-2.4881;-2.8498,-3.2206,1.4789;-3.1424,-4.2282,-.7705;5.0019,1.1201,-.9146; Gaussian 16 GINC-GANDULLAS APULGAR Optimization flamprop-m CONF30 water EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2497,2.1291,-2.1546;-3.4525,2.7059,.4866;2.4275,-2.0165,.1155;4.5852,.9087,-.0612;2.7256,.8225,-1.3276;1.2648,-.2047,.8367;2.5527,.4729,1.0802;.0494,.5627,.7531;1.3351,-1.4757,.3314;2.4213,1.7841,1.8599;.0601,-2.2063,.0496;3.2649,.7381,-.2452;-.4284,.9459,-.4993;-.6436,.9123,1.9109;-1.6153,1.6624,-.59;-1.8229,1.6432,1.8208;-.0914,-2.7986,-1.2083;-.9384,-2.3579,1.0171;-2.2981,2.0065,.5723;-1.248,-3.5152,-1.506;-2.0833,-3.0949,.7228;-2.2448,-3.6653,-.5406;3.1798,-.213,1.6494;1.9471,1.6012,2.8244;3.42,2.185,2.0368;1.8387,2.5256,1.3111;.1171,.6767,-1.3928;-.2714,.6018,2.878;-2.3852,1.9246,2.7022;.6897,-2.6836,-1.9508;-.8179,-1.9131,1.9968;-1.37,-3.9574,-2.4881;-2.8498,-3.2206,1.4789;-3.1424,-4.2282,-.7705;5.0019,1.1201,-.9146; Optimization flamprop-m CONF30 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/water/CONF30/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 20 20 21 21 22 15 19 9 12 35 12 7 8 9 10 12 23 13 14 11 24 25 26 17 18 15 27 16 28 19 19 29 20 30 21 31 22 32 22 33 34 1.7517 1.3524 1.2379 1.344 0.9729 1.2122 1.4756 1.4399 1.3695 1.5312 1.5278 1.0898 1.3941 1.3939 1.4963 1.0902 1.0906 1.0911 1.3986 1.3986 1.3894 1.0809 1.3904 1.0817 1.3913 1.3844 1.0827 1.3928 1.0838 1.3931 1.0826 1.3957 1.084 1.3956 1.0839 1.0841 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 12 7 7 8 6 6 6 10 10 12 6 6 13 3 3 6 7 7 7 24 24 25 9 9 17 4 4 5 8 8 15 8 8 16 1 1 13 14 14 19 11 11 20 11 11 21 2 2 15 17 17 22 18 18 22 20 20 21 4 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 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 35 8 9 9 10 12 23 12 23 23 13 14 14 6 11 11 24 25 26 25 26 26 17 18 18 5 7 7 15 27 27 16 28 28 13 19 19 19 29 29 20 30 30 21 31 31 15 16 16 22 32 32 22 33 33 21 34 34 109.1635 120.1027 116.2495 121.1022 113.728 110.0842 107.4174 109.4592 108.8103 107.1064 119.2087 120.3339 120.4566 121.0067 120.378 118.6146 110.1291 108.5887 111.8186 108.4519 109.0716 108.7094 117.9365 122.0702 119.932 123.3924 111.1741 125.4076 119.5521 120.0755 120.369 119.9762 119.9705 120.0468 120.3408 120.1731 119.4861 119.1826 121.6245 119.1885 120.0036 119.5498 120.441 119.8637 120.136 119.9968 119.5908 119.0723 121.3364 120.0388 119.803 120.158 120.1715 119.6807 120.1475 119.9705 120.0325 119.9965 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 35 35 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 6 12 12 12 23 23 23 6 6 10 10 23 23 6 6 14 14 6 6 13 13 3 3 6 6 9 9 18 18 9 9 17 17 8 8 27 27 8 8 28 28 1 1 13 13 14 14 29 29 11 11 30 30 11 11 31 31 17 17 32 32 18 18 33 33 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 12 12 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 7 10 12 23 10 12 23 13 14 13 14 3 11 3 11 24 25 26 24 25 26 24 25 26 4 5 4 5 4 5 15 27 15 27 16 28 16 28 17 18 17 18 20 30 20 30 21 31 21 31 1 19 1 19 19 29 19 29 2 16 2 16 2 15 2 15 22 32 22 32 22 33 22 33 21 34 21 34 20 34 20 34 1.1026 -177.1358 27.7118 -95.5301 148.1778 -170.1788 66.5793 -49.7128 95.8055 -84.4967 -65.4241 114.2737 0.9967 -179.3076 162.9141 -17.3901 58.4914 177.1063 -62.9479 -177.9261 -59.3112 60.6346 -61.1877 57.4272 177.373 -158.4116 23.3929 75.8849 -102.3106 -41.9247 139.8798 178.6516 -0.6719 -1.0458 179.6307 -179.4183 -0.3431 0.2757 179.3509 -50.6523 126.4987 129.65 -53.1991 178.5395 -2.3129 1.3254 -179.527 -177.3112 2.0013 -0.2157 179.0968 -178.8803 1.0773 0.4412 -179.6012 0.4528 179.6797 -178.6216 0.6052 -0.1532 179.6045 179.8892 -0.3531 179.3425 -0.4164 0.0966 -179.6623 -1.2725 178.8775 179.5876 -0.2625 -0.9469 179.2575 179.7396 -0.056 0.111 -179.6287 179.9605 0.2208 1.0021 -179.258 -179.2032 0.5366 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00104 0.00288 0.00385 0.00896 0.01276 0.01331 0.01475 0.01704 0.01733 0.01753 0.01784 0.01804 0.01838 0.02111 0.02185 0.02299 0.02418 0.02450 0.02455 0.02590 0.02693 0.02717 0.02873 0.02898 0.02980 0.03202 0.04452 0.04509 0.04714 0.04965 0.05456 0.05660 0.05843 0.10616 0.10731 0.11352 0.11407 0.11890 0.11942 0.12146 0.12299 0.12628 0.14262 0.14725 0.15154 0.15562 0.17124 0.17729 0.17814 0.18123 0.18606 0.19069 0.19197 0.19242 0.19360 0.20038 0.21044 0.21527 0.22398 0.22967 0.23710 0.25531 0.26771 0.27926 0.28639 0.29783 0.31277 0.33184 0.33749 0.33983 0.34066 0.34567 0.34964 0.35594 0.35632 0.35844 0.35919 0.35999 0.36177 0.36396 0.36787 0.37128 0.37686 0.39781 0.40414 0.40963 0.41800 0.42928 0.45234 0.46033 0.46126 0.46946 0.47170 0.49086 0.49818 0.50232 0.51613 0.72051 0.81636 Angle between quadratic step and forces= 80.60 degrees. 1 2 0.00080785 0.00000046 0.00000034 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 3.31015 2.55568 2.33926 2.53982 1.83856 2.29080 2.78841 2.72096 2.58797 2.89347 2.88710 2.05938 2.63441 2.63416 2.82761 2.06018 2.06098 2.06185 2.64299 2.64300 2.62563 2.04264 2.62749 2.04409 2.62916 2.61608 2.04597 2.63207 2.04801 2.63256 2.04586 2.63756 2.04841 2.63736 2.04835 2.04865 1.90526 2.09619 2.02894 2.11363 1.98493 1.92133 1.87479 1.91042 1.89910 1.86936 2.08059 2.10022 2.10236 2.11196 2.10099 2.07022 1.92211 1.89523 1.95160 1.89284 1.90366 1.89734 2.05838 2.13053 2.09321 2.15360 1.94035 2.18878 2.08658 2.09571 2.10084 2.09398 2.09388 2.09521 2.10034 2.09742 2.08543 2.08013 2.12275 2.08023 2.09446 2.08654 2.10209 2.09202 2.09677 2.09434 2.08725 2.07820 2.11772 2.09507 2.09096 2.09715 2.09739 2.08882 2.09697 2.09388 2.09496 2.09433 0.01924 -3.09160 0.48366 -1.66731 2.58619 -2.97018 1.16203 -0.86765 1.67212 -1.47475 -1.14187 1.99445 0.01739 -3.12951 2.84339 -0.30351 1.02087 3.09109 -1.09865 -3.10540 -1.03518 1.05827 -1.06793 1.00229 3.09574 -2.76480 0.40828 1.32444 -1.78566 -0.73172 2.44136 3.11806 -0.01173 -0.01825 3.13515 -3.13144 -0.00599 0.00481 3.13026 -0.88405 2.20782 2.26282 -0.92850 3.11610 -0.04037 0.02313 -3.13334 -3.09466 0.03493 -0.00377 3.12583 -3.12205 0.01880 0.00770 -3.13463 0.00790 3.13600 -3.11754 0.01056 -0.00267 3.13469 3.13966 -0.00616 3.13012 -0.00727 0.00169 -3.13570 -0.02221 3.12200 3.13439 -0.00458 -0.01653 3.12863 3.13705 -0.00098 0.00194 -3.13511 3.14090 0.00385 0.01749 -3.12864 -3.12769 0.00937 -0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -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 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00005 -0.00001 -0.00005 -0.00005 0.00003 -0.00008 0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00007 0.00014 0.00001 0.00001 -0.00001 -0.00002 0.00026 -0.00012 -0.00013 -0.00001 0.00001 -0.00000 0.00011 -0.00008 -0.00003 -0.00004 0.00003 0.00007 -0.00003 -0.00000 -0.00003 0.00004 -0.00003 -0.00001 -0.00000 -0.00007 0.00008 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00013 -0.00043 0.00092 0.00059 0.00076 0.00121 0.00087 0.00105 -0.00037 -0.00037 -0.00069 -0.00069 0.00012 0.00018 0.00039 0.00045 -0.00022 -0.00026 -0.00023 -0.00003 -0.00007 -0.00004 -0.00011 -0.00015 -0.00012 -0.00168 -0.00199 -0.00187 -0.00217 -0.00179 -0.00210 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00051 -0.00055 -0.00057 -0.00061 -0.00007 -0.00005 -0.00003 -0.00001 0.00006 0.00007 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 0.00003 0.00003 0.00005 -0.00001 -0.00005 -0.00005 0.00003 -0.00008 0.00001 -0.00001 0.00002 0.00002 -0.00000 0.00005 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00007 0.00014 0.00001 0.00001 -0.00001 -0.00002 0.00026 -0.00012 -0.00013 -0.00001 0.00001 -0.00000 0.00011 -0.00008 -0.00003 -0.00004 0.00003 0.00007 -0.00003 -0.00000 -0.00003 0.00004 -0.00003 -0.00001 -0.00000 -0.00007 0.00008 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00002 -0.00001 0.00004 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00013 -0.00043 0.00092 0.00059 0.00076 0.00121 0.00087 0.00105 -0.00037 -0.00037 -0.00069 -0.00069 0.00012 0.00018 0.00039 0.00045 -0.00022 -0.00026 -0.00023 -0.00003 -0.00007 -0.00004 -0.00011 -0.00015 -0.00012 -0.00168 -0.00199 -0.00187 -0.00217 -0.00179 -0.00210 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 0.00000 -0.00051 -0.00055 -0.00057 -0.00061 -0.00007 -0.00005 -0.00003 -0.00001 0.00006 0.00007 0.00002 0.00003 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00000 3.31014 2.55571 2.33929 2.53988 1.83855 2.29076 2.78836 2.72098 2.58789 2.89347 2.88710 2.05940 2.63442 2.63416 2.82766 2.06019 2.06098 2.06185 2.64297 2.64302 2.62565 2.04263 2.62750 2.04409 2.62916 2.61609 2.04596 2.63209 2.04801 2.63256 2.04587 2.63755 2.04841 2.63738 2.04835 2.04865 1.90526 2.09612 2.02907 2.11364 1.98493 1.92132 1.87476 1.91068 1.89898 1.86923 2.08057 2.10024 2.10236 2.11208 2.10091 2.07019 1.92207 1.89526 1.95167 1.89281 1.90366 1.89731 2.05842 2.13050 2.09320 2.15360 1.94029 2.18885 2.08657 2.09570 2.10086 2.09400 2.09387 2.09520 2.10034 2.09742 2.08542 2.08011 2.12273 2.08027 2.09446 2.08656 2.10207 2.09202 2.09675 2.09435 2.08725 2.07819 2.11774 2.09507 2.09095 2.09716 2.09739 2.08884 2.09696 2.09387 2.09497 2.09433 0.01912 -3.09203 0.48459 -1.66673 2.58695 -2.96897 1.16290 -0.86661 1.67175 -1.47511 -1.14255 1.99377 0.01751 -3.12932 2.84378 -0.30306 1.02065 3.09083 -1.09888 -3.10543 -1.03525 1.05823 -1.06803 1.00215 3.09562 -2.76649 0.40629 1.32258 -1.78783 -0.73352 2.43927 3.11807 -0.01171 -0.01824 3.13517 -3.13143 -0.00599 0.00482 3.13027 -0.88456 2.20727 2.26225 -0.92911 3.11604 -0.04041 0.02310 -3.13335 -3.09460 0.03500 -0.00374 3.12586 -3.12205 0.01878 0.00769 -3.13466 0.00788 3.13599 -3.11755 0.01056 -0.00268 3.13468 3.13967 -0.00615 3.13013 -0.00726 0.00169 -3.13570 -0.02220 3.12202 3.13439 -0.00458 -0.01653 3.12864 3.13704 -0.00098 0.00194 -3.13512 3.14090 0.00384 0.01748 -3.12864 -3.12771 0.00936 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.005013 0.000808 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.390679e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 592 A 570 A 570 913 592 83 83 1946.7626195961 35 35 35 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 -0.0421506658 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.958928 0.000000 6.649511 7.550666 0.000000 7.251814 8.254400 3.639284 0.000000 5.210146 6.708781 3.198705 2.251515 0.000000 5.171767 5.554028 2.270345 3.615446 2.806017 0.000000 6.022539 6.434379 2.672780 2.371475 2.439218 1.475564 0.000000 4.024227 4.114288 3.565702 4.621322 3.399860 1.439869 2.526208 0.000000 5.659181 6.358509 1.237884 4.050050 3.157184 1.369494 2.416672 2.446623 0.000000 6.168805 6.102223 4.181862 3.023192 3.343293 2.517937 1.531156 2.888379 3.760627 0.000000 5.384271 6.054689 2.375851 5.494795 4.263319 2.465202 3.801814 2.857063 1.496307 4.977574 0.000000 5.999309 7.037787 2.901607 1.344017 1.212241 2.461650 1.527790 3.371413 2.992865 2.497435 4.362003 0.000000 2.730865 3.635186 4.160505 5.032851 3.263317 2.444529 3.406670 1.394068 3.108718 3.793254 3.236778 3.707784 0.000000 4.537560 3.624344 4.607899 5.588385 4.674190 2.458375 3.331598 1.393939 3.480279 3.186883 3.699394 4.467119 2.420020 0.000000 1.751656 2.371281 5.511503 6.268559 4.482587 3.717143 4.645143 2.405118 4.404773 4.723480 4.264244 4.978908 1.389424 2.786015 0.000000 4.027707 2.359017 5.862367 6.719087 5.592459 3.730600 4.589596 2.411027 4.681747 4.246747 4.637014 5.565347 2.795284 1.390408 2.419819 0.000000 5.462246 6.668482 2.951057 6.077087 4.589378 3.570643 4.788696 3.894278 2.481112 6.060438 1.398608 4.969932 3.825928 4.879055 4.754516 5.648287 0.000000 5.649145 5.678351 3.501223 6.507258 5.388712 3.085890 4.495061 3.094437 2.533259 5.399463 1.398617 5.370857 3.670798 3.402898 4.382256 4.175741 2.421638 0.000000 2.730166 1.352406 6.222926 6.999105 5.500008 4.201682 5.112802 2.761904 5.038277 4.896970 4.856216 5.764038 2.401913 2.393072 1.391294 1.384369 5.579380 4.592894 0.000000 5.769067 6.894304 4.287726 7.462286 5.885385 4.770935 6.086010 4.839039 3.769426 7.271601 2.417501 6.328224 4.646178 5.625238 5.270837 6.164979 1.392829 2.793116 5.992613 0.000000 5.966427 5.964881 4.677506 7.817547 6.532778 4.424503 5.860932 4.234160 3.802763 6.737208 2.416031 6.650749 4.534429 4.420660 4.957348 4.870648 2.790164 1.393093 5.108196 2.417036 0.000000 6.014975 6.565448 4.997948 8.234183 6.742822 5.117639 6.539794 4.981320 4.286160 7.565171 2.791026 7.059327 4.956272 5.434006 5.365014 5.825321 2.415440 2.417191 5.780217 1.395736 1.395632 0.000000 7.031049 7.338861 2.484253 2.481888 3.184506 2.080283 1.089779 3.347284 2.595010 2.146649 4.032985 2.121613 4.356421 3.994075 5.614726 5.338707 5.054929 4.686122 6.007803 6.361332 6.071605 6.792731 0.000000 6.533186 5.986739 4.544965 3.970645 4.295522 2.770865 2.163768 2.994969 4.007038 1.090202 5.075170 3.450170 4.137461 2.832048 4.934830 3.901524 6.306832 5.221738 4.822630 7.425527 6.535631 7.525400 2.488257 0.000000 7.051067 7.064420 4.725428 2.718159 3.695664 3.434558 2.144422 3.954850 4.544871 1.090625 5.875550 2.706506 4.772530 4.260118 5.703336 5.275298 6.906324 6.377597 5.905406 8.175257 7.738962 8.541682 2.440969 1.769366 0.000000 5.374349 5.358064 4.733625 3.470042 3.263436 2.830065 2.185574 2.713997 4.150141 1.091081 5.210195 2.766082 3.303367 3.020654 4.036016 3.800772 6.198369 5.625591 4.234197 7.345422 6.878877 7.644051 3.068061 1.776607 1.772942 0.000000 2.879591 4.515702 3.855620 4.668092 2.613426 2.657939 3.476969 2.149910 3.014794 4.137087 3.224194 3.350969 1.080917 3.398314 2.148826 3.876183 3.486382 4.016236 3.385775 4.409997 4.852077 5.015721 4.407489 4.689097 4.994619 3.700423 0.000000 5.619045 4.501709 4.665895 5.685034 5.168917 2.678996 3.350228 2.149317 3.658076 3.112029 3.999407 4.719907 3.398327 1.081684 3.867563 2.146948 5.319105 3.559141 3.375922 6.092854 4.646921 5.812901 3.752819 2.433749 4.103707 3.257053 4.288993 0.000000 4.863031 2.580417 6.736839 7.566745 6.601121 4.619154 5.396421 3.403089 5.569827 4.881772 5.484552 6.482135 3.877659 2.164280 3.391184 1.082680 6.546903 4.824111 2.133210 6.970873 5.404119 6.463918 6.053643 4.346059 5.849041 4.487503 4.958571 2.499779 0.000000 5.643072 7.221151 2.781078 5.625916 4.102028 3.774363 4.756234 4.273138 2.661635 6.122148 2.150748 4.609648 4.065797 5.442519 5.104224 6.265733 1.083758 3.400782 6.106612 2.155011 3.873885 3.400530 5.026508 6.537807 6.859990 6.252703 3.454108 5.919000 7.234686 0.000000 5.968623 5.527834 3.752705 6.433751 5.576108 2.932981 4.230262 2.903316 2.756918 4.917463 2.156061 5.359588 3.815297 2.832097 4.484682 3.699794 3.403650 1.082624 4.425363 3.875734 2.149613 3.397763 4.358109 4.547635 5.895522 5.218302 4.366997 2.720343 4.204986 4.295365 0.000000 6.158807 7.588459 4.996698 8.064420 6.400735 5.663887 6.910083 5.740386 4.628926 8.139106 3.398783 6.968579 5.374497 6.602530 5.936816 7.080868 2.148429 3.877065 6.767297 1.083970 3.400418 2.154815 7.200040 8.374020 9.008299 8.170664 4.988613 7.126614 7.909976 2.480682 4.959688 0.000000 6.494781 6.039134 5.581980 8.643142 7.437036 5.141805 6.556601 4.821434 4.677102 7.278573 3.396968 7.485549 5.209287 4.704790 5.445058 4.982781 3.874038 2.147339 5.333776 3.400305 1.083941 2.154586 6.740259 6.933311 8.297198 7.418199 5.677839 4.818408 5.308991 4.957730 2.471087 4.297636 0.000000 6.567157 7.053870 6.058039 9.306315 7.762343 6.180182 7.613155 5.954976 5.370175 8.603581 3.875119 8.123603 5.849004 6.313348 6.088000 6.551995 3.397663 3.398710 6.433292 2.153591 2.153115 1.084100 7.870673 8.532737 9.595603 8.646265 5.921910 6.699476 7.105568 4.296928 4.291905 2.482894 2.482026 0.000000 7.425802 8.715236 4.186577 0.972923 2.332508 4.334568 3.224393 5.255408 4.662211 3.846882 6.034606 1.900383 5.448945 6.316544 6.647376 7.371214 6.433063 7.149522 7.502514 7.803703 8.405280 8.692276 3.416350 4.852164 3.513880 4.115261 4.928159 6.516120 8.264278 5.842732 7.179703 8.298152 9.285520 9.744487 0.000000 C16H13ClFNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6274,-1.7943,2.0632;-3.5592,-2.518,-.6503;2.5518,1.8604,.0548;4.4689,-1.163,.7095;2.4878,-.8603,1.7357;1.3566,.0669,-.6589;2.6141,-.7042,-.6952;.0896,-.6171,-.6619;1.4564,1.3693,-.2475;2.4821,-2.0661,-1.3825;.2111,2.1957,-.1757;3.151,-.8992,.7217;-.5526,-.8647,.5504;-.4898,-1.0207,-1.8638;-1.7887,-1.4992,.554;-1.7193,-1.6699,-1.8588;-.0412,2.8993,1.0063;-.6582,2.3247,-1.2638;-2.3571,-1.8983,-.6515;-1.1721,3.706,1.1089;-1.7757,3.1507,-1.1647;-2.04,3.8336,.0234;3.3475,-.107,-1.2366;2.1342,-1.9368,-2.4077;3.4644,-2.5391,-1.4084;1.7912,-2.7229,-.8518;-.095,-.5544,1.4792;.0104,-.8152,-2.8006;-2.1958,-1.9903,-2.7767;.6407,2.8008,1.8429;-.4582,1.7929,-2.1853;-1.3741,4.2355,2.0329;-2.4408,3.2579,-2.0138;-2.9169,4.4662,.1013;4.7703,-1.3264,1.62; 0.2863282 0.2363645 0.1699619 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= 570 RedAO= T EigKep= 1.21D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.12D-07 NBFU= 568 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38110564503 -1458.38110565 1 1.453300559065e+03 -7.320146669896e+03 2.461731052806e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10809 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 820000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.03D-14 1.00D-09 XBig12= 2.42D+02 5.41D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.03D-14 1.00D-09 XBig12= 4.72D+01 8.70D-01. 105 vectors produced by pass 2 Test12= 4.03D-14 1.00D-09 XBig12= 4.29D-01 7.95D-02. 105 vectors produced by pass 3 Test12= 4.03D-14 1.00D-09 XBig12= 1.92D-03 3.57D-03. 105 vectors produced by pass 4 Test12= 4.03D-14 1.00D-09 XBig12= 5.02D-06 1.68D-04. 99 vectors produced by pass 5 Test12= 4.03D-14 1.00D-09 XBig12= 9.23D-09 8.50D-06. 47 vectors produced by pass 6 Test12= 4.03D-14 1.00D-09 XBig12= 1.52D-11 2.84D-07. 3 vectors produced by pass 7 Test12= 4.03D-14 1.00D-09 XBig12= 2.64D-14 1.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 674 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 306.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.669 -1.013 265.755 -0.270 23.639 321.958 353.398 5.072 270.095 -2.477 26.327 355.137 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31913.400S Thu Jun 1 08:56:02 2023 -101.57024 -24.71028 -19.18137 -19.13214 -19.11372 -14.36744 -10.32323 -10.29562 -10.28236 -10.25497 -10.23620 -10.23345 -10.20089 -10.19706 -10.19601 -10.19524 -10.18492 -10.18425 -10.18154 -10.18042 -10.18024 -10.17062 -9.48470 -7.24946 -7.23951 -7.23906 -1.24937 -1.12471 -1.06358 -1.03756 -0.96608 -0.90853 -0.86924 -0.85612 -0.80299 -0.77318 -0.76284 -0.75642 -0.75506 -0.68174 -0.66137 -0.64746 -0.63993 -0.61706 -0.60442 -0.57167 -0.56536 -0.54653 -0.53771 -0.51982 -0.51174 -0.49643 -0.49323 -0.49076 -0.47434 -0.46698 -0.46341 -0.45689 -0.45142 -0.44222 -0.43689 -0.42919 -0.42681 -0.42382 -0.41010 -0.40205 -0.39847 -0.38671 -0.37818 -0.37487 -0.37014 -0.36416 -0.35449 -0.34911 -0.34243 -0.33332 -0.30587 -0.29603 -0.28389 -0.27424 -0.26873 -0.26286 -0.25226 -0.05076 -0.03903 -0.02824 -0.01886 -0.01647 -0.00755 0.00257 0.01284 0.01385 0.01791 0.02428 0.03253 0.03554 0.03983 0.04180 0.04705 0.05362 0.05626 0.06109 0.06336 0.06934 0.07026 0.07655 0.07846 0.08732 0.09003 0.09591 0.09731 0.10316 0.10678 0.11108 0.11166 0.11508 0.12024 0.12267 0.12575 0.12702 0.13009 0.13423 0.14075 0.14221 0.14643 0.14886 0.15658 0.15828 0.16122 0.16257 0.16396 0.16809 0.17180 0.17282 0.17371 0.17995 0.18217 0.18661 0.18927 0.19085 0.19624 0.19838 0.20381 0.20451 0.20796 0.20830 0.21375 0.21489 0.22053 0.22277 0.22799 0.22920 0.23040 0.23476 0.23863 0.23959 0.24466 0.24669 0.24797 0.25032 0.25397 0.25666 0.25928 0.26383 0.26605 0.26860 0.27135 0.27626 0.28285 0.28378 0.28840 0.29100 0.29372 0.30003 0.30143 0.30460 0.30814 0.31175 0.31513 0.32034 0.32296 0.32859 0.33243 0.33561 0.33874 0.33946 0.34779 0.35142 0.35605 0.35740 0.35959 0.36556 0.37060 0.37216 0.37737 0.38289 0.38557 0.39756 0.40772 0.40895 0.41166 0.41902 0.42331 0.42480 0.44401 0.44829 0.45511 0.45995 0.46958 0.47225 0.48130 0.48849 0.50303 0.50739 0.51847 0.52468 0.53482 0.54725 0.55018 0.55245 0.56273 0.56413 0.56744 0.58035 0.58196 0.58623 0.59483 0.59802 0.60359 0.61038 0.61664 0.62303 0.62945 0.63250 0.64145 0.64786 0.65892 0.66015 0.66799 0.67300 0.68252 0.68590 0.68920 0.69857 0.70081 0.70520 0.71060 0.71392 0.72111 0.72680 0.73126 0.73572 0.73765 0.74164 0.75103 0.76318 0.76665 0.76966 0.78003 0.78184 0.78437 0.79288 0.80182 0.80458 0.81177 0.82256 0.83453 0.84230 0.84602 0.85032 0.85629 0.86040 0.86368 0.87084 0.88377 0.89416 0.90192 0.90364 0.91242 0.92220 0.93350 0.93651 0.95054 0.95899 0.96783 0.97467 0.99049 0.99828 1.00705 1.01331 1.02806 1.03632 1.04181 1.05008 1.06184 1.07422 1.08186 1.09113 1.10794 1.11217 1.11572 1.12774 1.13199 1.13454 1.14385 1.15308 1.16595 1.18211 1.18699 1.20075 1.20804 1.22079 1.23284 1.23660 1.25502 1.26065 1.27254 1.27991 1.28430 1.28868 1.30664 1.31070 1.33528 1.34340 1.35985 1.38408 1.40302 1.41657 1.44094 1.44693 1.45936 1.47291 1.48390 1.49629 1.50722 1.50923 1.51852 1.52283 1.53289 1.54145 1.54805 1.55402 1.56392 1.56733 1.57632 1.58490 1.58673 1.59495 1.60031 1.61928 1.62498 1.63349 1.64073 1.64515 1.65517 1.66014 1.66748 1.68614 1.68841 1.70213 1.70650 1.71950 1.72765 1.74021 1.75329 1.75735 1.77700 1.78629 1.79753 1.80145 1.81031 1.81179 1.83305 1.84354 1.85133 1.86910 1.87503 1.90024 1.90276 1.91339 1.91831 1.93412 1.94712 1.95338 1.95787 1.96003 1.96597 1.97035 1.97539 1.99544 2.00605 2.01824 2.03052 2.03793 2.04579 2.05096 2.05515 2.06953 2.08439 2.08844 2.09901 2.11027 2.13440 2.15254 2.15998 2.18409 2.19431 2.22045 2.24546 2.25611 2.27036 2.28255 2.28903 2.30909 2.33057 2.35342 2.36287 2.38271 2.40634 2.40977 2.42739 2.43921 2.44816 2.46712 2.49846 2.51914 2.53993 2.55556 2.56105 2.56853 2.59023 2.60413 2.62655 2.63286 2.64191 2.65416 2.66995 2.67825 2.68558 2.70540 2.71903 2.73471 2.73514 2.74983 2.75243 2.75882 2.77126 2.77926 2.78439 2.80492 2.81217 2.82037 2.82474 2.82849 2.83597 2.85403 2.86080 2.86188 2.86731 2.87574 2.88537 2.90672 2.91725 2.92840 2.93562 2.93834 2.95796 2.96670 2.98537 3.00175 3.01258 3.02521 3.04707 3.06055 3.10974 3.11386 3.12937 3.13752 3.15654 3.17709 3.19566 3.20193 3.22581 3.23362 3.25824 3.32673 3.34192 3.35923 3.37235 3.38796 3.41438 3.42077 3.45238 3.50896 3.52447 3.55224 3.56460 3.57367 3.61845 3.64117 3.64882 3.67738 3.68592 3.73197 3.77014 3.80339 3.80562 3.82249 3.86030 3.89416 3.90689 3.96677 3.97929 3.99777 4.03773 4.07034 4.09314 4.09854 4.11910 4.15373 4.16037 4.16796 4.17607 4.24250 4.30635 4.84454 4.84918 4.85030 4.89520 5.00239 5.01991 5.08056 5.14122 5.21783 5.26633 5.39670 5.61376 5.78647 5.86723 6.32685 6.43594 6.72255 9.78881 23.53897 23.66579 23.80155 23.85918 23.88998 23.92456 23.92999 23.96362 23.98571 23.99620 24.03523 24.07602 24.08568 24.09485 24.16799 24.19113 25.86365 26.17008 26.69136 35.59454 49.88029 50.00724 50.03140 66.78776 215.78440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.381198 -0.181938 -0.373358 -0.230364 -0.384555 0.549645 -0.299831 -0.107029 -0.991540 -0.654063 1.605245 0.339271 -0.564791 -0.240239 0.570800 -0.044694 -0.135002 -0.325695 -0.782576 -0.208333 -0.363348 -0.147070 0.245014 0.192300 0.185107 0.192323 0.203900 0.189264 0.187449 0.169436 0.175235 0.168670 0.168511 0.169228 0.341829 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl F O O O N C C C C C C C C C C C C C C C C 0.381198 -0.181938 -0.373358 0.111465 -0.384555 0.549645 -0.054817 -0.107029 -0.991540 -0.084333 1.605245 0.339271 -0.360891 -0.050975 0.570800 0.142755 0.034434 -0.150459 -0.782576 -0.039662 -0.194837 0.022158 -0.00000 -6.73488679e-02 -9.20658733e-01 -1.94222376e+00 3.31669295e+02 -1.01329450e+00 2.65754980e+02 -2.69534644e-01 2.36385016e+01 3.21958228e+02 -9.7498 0.0009 0.0019 0.0022 5.7018 7.7140 26.1588 27.3878 35.4085 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.1024 26.9646 35.2024 38.8000 64.4070 72.0711 96.0599 102.5382 148.4690 167.8471 195.7960 213.4343 223.6988 251.7715 260.9569 295.4910 310.2196 322.2845 368.3458 386.4654 388.2917 413.8369 419.3477 455.5509 462.7993 514.6575 537.1950 576.4512 592.3020 626.1210 631.8845 634.0702 670.9427 703.1146 712.3266 724.2091 736.1312 748.3699 756.2062 799.7071 822.0219 839.4691 848.2350 867.4891 890.1709 910.2415 954.0670 978.2245 994.9715 1003.8876 1014.0089 1019.2773 1045.1385 1063.5352 1068.0836 1091.4866 1104.4864 1115.6829 1143.7790 1160.5701 1178.9009 1184.4541 1200.5711 1232.6411 1273.5655 1292.6606 1300.1751 1316.0391 1323.0496 1350.0504 1352.1861 1376.0312 1404.2781 1419.0960 1421.1618 1468.8746 1485.5492 1486.5207 1513.3841 1519.6808 1598.9822 1618.8393 1622.0081 1634.4023 1637.4655 1730.6687 3053.6220 3102.1331 3130.6412 3134.8814 3171.5374 3179.9104 3187.9764 3195.7150 3202.4499 3203.1116 3217.4979 3222.9397 3708.5473 7.2518 5.6643 8.0473 5.8826 4.9736 10.4144 5.8163 8.4573 6.4772 5.1993 5.8294 7.0550 8.7530 5.5567 2.4349 1.7786 2.8271 5.6569 7.6964 6.2348 5.3382 2.9623 6.3091 4.0338 5.3701 4.8347 5.7465 4.0594 1.1750 4.7489 5.3099 8.0512 4.5821 5.7476 1.8055 4.2604 3.6687 4.0919 3.8834 3.0136 2.9371 1.5220 6.8738 1.2468 2.2972 2.2415 1.4498 1.3784 2.0051 1.3749 6.1751 1.3040 2.4255 2.0858 3.1068 3.4995 1.6146 2.7492 1.4279 1.6995 1.1106 3.8558 1.1333 2.4991 1.6134 2.7150 1.4062 9.5872 4.5714 1.9987 1.5136 4.7004 1.3520 1.6669 2.3963 2.2116 1.0423 1.0669 2.9913 2.2719 9.1452 6.2823 7.7063 7.0853 5.6287 10.0519 1.0347 1.0864 1.1022 1.1038 1.0868 1.0891 1.0928 1.0962 1.0959 1.0909 1.0960 1.0932 1.0651 0.0029 0.0024 0.0059 0.0052 0.0122 0.0319 0.0316 0.0524 0.0841 0.0863 0.1317 0.1894 0.2581 0.2075 0.0977 0.0915 0.1603 0.3462 0.6152 0.5486 0.4742 0.2989 0.6537 0.4932 0.6777 0.7545 0.9770 0.7948 0.2429 1.0969 1.2492 1.9072 1.2153 1.6741 0.5398 1.3165 1.1713 1.3502 1.3084 1.1355 1.1693 0.6319 2.9140 0.5528 1.0725 1.0942 0.7775 0.7772 1.1695 0.8163 3.7409 0.7982 1.5610 1.3900 2.0882 2.4564 1.1604 2.0163 1.1006 1.3487 0.9094 3.1872 0.9624 2.2372 1.5418 2.6730 1.4006 9.7832 4.7146 2.1464 1.6305 5.2437 1.5708 1.9778 2.8516 2.8115 1.3553 1.3891 4.0366 3.0914 13.7762 9.7001 11.9455 11.1513 8.8920 17.7389 5.6846 6.1595 6.3647 6.3914 6.4409 6.4883 6.5438 6.5958 6.6221 6.5943 6.6849 6.6902 8.6310 0.3229 0.8115 7.5147 1.4235 0.0918 2.2934 2.7051 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3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 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oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/ #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 flamprop-m CONF30 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 592 A 570 A 570 913 592 83 83 1946.7626195961 35 35 35 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 -0.0421506658 PCM SMD-Coulomb. 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0.1699619 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= 570 RedAO= T EigKep= 1.21D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.12D-07 NBFU= 568 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38110564514 -1458.38110565 1 1.453300559651e+03 -7.320146668897e+03 2.461731051221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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. PT375.600S Thu Jun 1 08:56:58 2023 -101.57024 -24.71028 -19.18137 -19.13214 -19.11372 -14.36744 -10.32323 -10.29562 -10.28236 -10.25497 -10.23620 -10.23345 -10.20089 -10.19706 -10.19601 -10.19524 -10.18492 -10.18425 -10.18154 -10.18042 -10.18024 -10.17062 -9.48470 -7.24946 -7.23951 -7.23906 -1.24937 -1.12471 -1.06358 -1.03756 -0.96608 -0.90853 -0.86924 -0.85612 -0.80299 -0.77318 -0.76284 -0.75642 -0.75506 -0.68174 -0.66137 -0.64746 -0.63993 -0.61706 -0.60442 -0.57167 -0.56536 -0.54653 -0.53771 -0.51982 -0.51174 -0.49643 -0.49323 -0.49076 -0.47434 -0.46698 -0.46341 -0.45689 -0.45142 -0.44222 -0.43689 -0.42919 -0.42681 -0.42382 -0.41010 -0.40205 -0.39847 -0.38671 -0.37818 -0.37487 -0.37014 -0.36416 -0.35449 -0.34911 -0.34243 -0.33332 -0.30587 -0.29603 -0.28389 -0.27424 -0.26873 -0.26286 -0.25226 -0.05076 -0.03903 -0.02824 -0.01886 -0.01647 -0.00755 0.00257 0.01284 0.01385 0.01791 0.02428 0.03253 0.03554 0.03983 0.04180 0.04705 0.05362 0.05626 0.06109 0.06336 0.06934 0.07026 0.07655 0.07846 0.08732 0.09003 0.09591 0.09731 0.10316 0.10678 0.11108 0.11166 0.11508 0.12024 0.12267 0.12575 0.12702 0.13009 0.13423 0.14075 0.14221 0.14643 0.14886 0.15658 0.15828 0.16122 0.16257 0.16396 0.16809 0.17180 0.17282 0.17371 0.17995 0.18217 0.18661 0.18927 0.19085 0.19624 0.19838 0.20381 0.20451 0.20796 0.20830 0.21375 0.21489 0.22053 0.22277 0.22799 0.22920 0.23040 0.23476 0.23863 0.23959 0.24466 0.24669 0.24797 0.25032 0.25397 0.25666 0.25928 0.26383 0.26605 0.26860 0.27135 0.27626 0.28285 0.28378 0.28840 0.29100 0.29372 0.30003 0.30143 0.30460 0.30814 0.31175 0.31513 0.32034 0.32296 0.32859 0.33243 0.33561 0.33874 0.33946 0.34779 0.35142 0.35605 0.35740 0.35959 0.36556 0.37060 0.37216 0.37737 0.38289 0.38557 0.39756 0.40772 0.40895 0.41166 0.41902 0.42331 0.42480 0.44401 0.44829 0.45511 0.45995 0.46958 0.47225 0.48130 0.48849 0.50303 0.50739 0.51847 0.52468 0.53482 0.54725 0.55018 0.55245 0.56273 0.56413 0.56744 0.58035 0.58196 0.58623 0.59483 0.59802 0.60359 0.61038 0.61664 0.62303 0.62945 0.63250 0.64145 0.64786 0.65892 0.66015 0.66799 0.67300 0.68252 0.68590 0.68920 0.69857 0.70081 0.70520 0.71060 0.71392 0.72111 0.72680 0.73126 0.73572 0.73765 0.74164 0.75103 0.76318 0.76665 0.76966 0.78003 0.78184 0.78437 0.79288 0.80182 0.80458 0.81177 0.82256 0.83453 0.84230 0.84602 0.85032 0.85629 0.86040 0.86368 0.87084 0.88377 0.89416 0.90192 0.90364 0.91242 0.92220 0.93350 0.93651 0.95054 0.95899 0.96783 0.97467 0.99049 0.99828 1.00705 1.01331 1.02806 1.03632 1.04181 1.05008 1.06184 1.07422 1.08186 1.09113 1.10794 1.11217 1.11572 1.12774 1.13199 1.13454 1.14385 1.15308 1.16595 1.18211 1.18699 1.20075 1.20804 1.22079 1.23284 1.23660 1.25502 1.26065 1.27254 1.27991 1.28430 1.28868 1.30664 1.31070 1.33528 1.34340 1.35985 1.38408 1.40302 1.41657 1.44094 1.44693 1.45936 1.47291 1.48390 1.49629 1.50722 1.50923 1.51852 1.52283 1.53289 1.54145 1.54805 1.55402 1.56392 1.56733 1.57632 1.58490 1.58673 1.59495 1.60031 1.61928 1.62498 1.63349 1.64073 1.64515 1.65517 1.66014 1.66748 1.68614 1.68841 1.70213 1.70650 1.71950 1.72765 1.74021 1.75329 1.75735 1.77700 1.78629 1.79753 1.80145 1.81031 1.81179 1.83305 1.84354 1.85133 1.86910 1.87503 1.90024 1.90276 1.91339 1.91831 1.93412 1.94712 1.95338 1.95787 1.96003 1.96597 1.97035 1.97539 1.99544 2.00605 2.01824 2.03052 2.03793 2.04579 2.05096 2.05515 2.06953 2.08439 2.08844 2.09901 2.11027 2.13440 2.15254 2.15998 2.18409 2.19431 2.22045 2.24546 2.25611 2.27036 2.28255 2.28903 2.30909 2.33057 2.35342 2.36287 2.38271 2.40634 2.40977 2.42739 2.43921 2.44816 2.46712 2.49846 2.51914 2.53993 2.55556 2.56105 2.56853 2.59023 2.60413 2.62655 2.63286 2.64191 2.65416 2.66995 2.67825 2.68558 2.70540 2.71903 2.73471 2.73514 2.74983 2.75243 2.75882 2.77126 2.77926 2.78439 2.80492 2.81217 2.82037 2.82474 2.82849 2.83597 2.85403 2.86080 2.86188 2.86731 2.87574 2.88537 2.90672 2.91725 2.92840 2.93562 2.93834 2.95796 2.96670 2.98537 3.00175 3.01258 3.02521 3.04707 3.06055 3.10974 3.11386 3.12937 3.13752 3.15654 3.17709 3.19566 3.20193 3.22581 3.23362 3.25824 3.32673 3.34192 3.35923 3.37235 3.38796 3.41438 3.42077 3.45238 3.50896 3.52447 3.55224 3.56460 3.57367 3.61845 3.64117 3.64882 3.67738 3.68592 3.73197 3.77014 3.80339 3.80562 3.82249 3.86030 3.89416 3.90689 3.96677 3.97929 3.99777 4.03773 4.07034 4.09314 4.09854 4.11910 4.15373 4.16037 4.16796 4.17607 4.24250 4.30635 4.84454 4.84918 4.85030 4.89520 5.00239 5.01991 5.08056 5.14122 5.21783 5.26633 5.39670 5.61376 5.78647 5.86723 6.32685 6.43594 6.72255 9.78881 23.53897 23.66579 23.80155 23.85918 23.88998 23.92456 23.92999 23.96362 23.98571 23.99620 24.03523 24.07602 24.08568 24.09485 24.16799 24.19113 25.86365 26.17008 26.69136 35.59454 49.88029 50.00724 50.03140 66.78776 215.78440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.381198 -0.181938 -0.373357 -0.230364 -0.384555 0.549645 -0.299831 -0.107029 -0.991540 -0.654063 1.605245 0.339271 -0.564791 -0.240239 0.570800 -0.044694 -0.135002 -0.325695 -0.782576 -0.208333 -0.363348 -0.147070 0.245014 0.192300 0.185107 0.192323 0.203900 0.189264 0.187449 0.169436 0.175235 0.168670 0.168511 0.169228 0.341829 -0.00000 -0.1712 -2.3401 -4.9366 5.4659 -137.7073 -136.3619 -120.4271 -27.0035 4.5308 6.9874 -6.2085 -4.8632 11.0717 -27.0035 4.5308 6.9874 65.8800 -29.6785 -23.2771 -21.9803 -27.4606 17.5365 4.4046 -7.9409 10.7602 -9.7751 -3861.5315 -3539.7579 -1212.8711 -297.0311 222.2898 -190.0564 70.4602 49.5960 41.0376 -1235.4945 -757.9356 -737.9562 -58.9380 21.4831 -4.8790 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-06-01T00:00:00.000 0 Wavefunction flamprop-mCONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.3811056 RMSD=5.311e-09 Dipole=-0.2426639,0.7720488,1.9923446 Quadrupole=-1.3423597,-7.1278886,8.4702483,19.4763814,-2.7060356,6.6060353 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -2.2497482919 2.1290952636 -2.1546443016 0 -3.4525020208 2.705855021 0.4865654407 0 2.4274695003 -2.0165169323 0.1154950074 0 4.5852477121 0.9087435514 -0.0612312407 0 2.7256467216 0.8225304526 -1.3276316122 0 1.2648126196 -0.2047406122 0.8367182078 0 2.5527383847 0.472939859 1.0802042584 0 0.0494110879 0.5627398777 0.7530702025 0 1.3351287012 -1.475672439 0.3314451689 0 2.4213008519 1.7841446007 1.8598876275 0 0.0601306904 -2.2063480722 0.049615348 0 3.2648607169 0.7381144919 -0.24520344 0 -0.4283675034 0.9459275133 -0.4992558498 0 -0.6435732879 0.9122709316 1.9109414916 0 -1.6153300161 1.6624338811 -0.5900234442 0 -1.8229258069 1.6431861694 1.8207976517 0 -0.0913828285 -2.7985879246 -1.2083198642 0 -0.9383986287 -2.3578837003 1.0171406263 0 -2.2981357983 2.0065105783 0.5723388371 0 -1.2480316312 -3.5151906122 -1.5060047742 0 -2.0833157156 -3.09494706 0.7228427274 0 -2.244843102 -3.6652907744 -0.5406468581 0 3.1797802386 -0.2129776241 1.6493744432 0 1.9470872015 1.6012185913 2.8243558777 0 3.4200225491 2.185047515 2.0367883088 0 1.8386762586 2.5256331065 1.3110687636 0 0.1171072737 0.6766637683 -1.3927518973 0 -0.2713541568 0.6018286384 2.8779570916 0 -2.3852049884 1.9245671696 2.7021953579 0 0.6896915504 -2.6836369758 -1.9507758657 0 -0.8179457654 -1.9131475462 1.9968224394 0 -1.3700419023 -3.9574322133 -2.4881075675 0 -2.8498189607 -3.2206284659 1.4788877637 0 -3.1424001798 -4.2281720323 -0.7704906229 0 5.001930092 1.1201115925 -0.9146240008 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2497,2.1291,-2.1546;-3.4525,2.7059,.4866;2.4275,-2.0165,.1155;4.5852,.9087,-.0612;2.7256,.8225,-1.3276;1.2648,-.2047,.8367;2.5527,.4729,1.0802;.0494,.5627,.7531;1.3351,-1.4757,.3314;2.4213,1.7841,1.8599;.0601,-2.2063,.0496;3.2649,.7381,-.2452;-.4284,.9459,-.4993;-.6436,.9123,1.9109;-1.6153,1.6624,-.59;-1.8229,1.6432,1.8208;-.0914,-2.7986,-1.2083;-.9384,-2.3579,1.0171;-2.2981,2.0065,.5723;-1.248,-3.5152,-1.506;-2.0833,-3.0949,.7228;-2.2448,-3.6653,-.5406;3.1798,-.213,1.6494;1.9471,1.6012,2.8244;3.42,2.185,2.0368;1.8387,2.5256,1.3111;.1171,.6767,-1.3928;-.2714,.6018,2.878;-2.3852,1.9246,2.7022;.6897,-2.6836,-1.9508;-.8179,-1.9131,1.9968;-1.37,-3.9574,-2.4881;-2.8498,-3.2206,1.4789;-3.1424,-4.2282,-.7705;5.0019,1.1201,-.9146; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/ #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 flamprop-m CONF30 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 592 A 570 A 570 913 592 83 83 1946.7626195961 35 35 35 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 -0.0421506658 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.958928 0.000000 6.649511 7.550666 0.000000 7.251814 8.254400 3.639284 0.000000 5.210146 6.708781 3.198705 2.251515 0.000000 5.171767 5.554028 2.270345 3.615446 2.806017 0.000000 6.022539 6.434379 2.672780 2.371475 2.439218 1.475564 0.000000 4.024227 4.114288 3.565702 4.621322 3.399860 1.439869 2.526208 0.000000 5.659181 6.358509 1.237884 4.050050 3.157184 1.369494 2.416672 2.446623 0.000000 6.168805 6.102223 4.181862 3.023192 3.343293 2.517937 1.531156 2.888379 3.760627 0.000000 5.384271 6.054689 2.375851 5.494795 4.263319 2.465202 3.801814 2.857063 1.496307 4.977574 0.000000 5.999309 7.037787 2.901607 1.344017 1.212241 2.461650 1.527790 3.371413 2.992865 2.497435 4.362003 0.000000 2.730865 3.635186 4.160505 5.032851 3.263317 2.444529 3.406670 1.394068 3.108718 3.793254 3.236778 3.707784 0.000000 4.537560 3.624344 4.607899 5.588385 4.674190 2.458375 3.331598 1.393939 3.480279 3.186883 3.699394 4.467119 2.420020 0.000000 1.751656 2.371281 5.511503 6.268559 4.482587 3.717143 4.645143 2.405118 4.404773 4.723480 4.264244 4.978908 1.389424 2.786015 0.000000 4.027707 2.359017 5.862367 6.719087 5.592459 3.730600 4.589596 2.411027 4.681747 4.246747 4.637014 5.565347 2.795284 1.390408 2.419819 0.000000 5.462246 6.668482 2.951057 6.077087 4.589378 3.570643 4.788696 3.894278 2.481112 6.060438 1.398608 4.969932 3.825928 4.879055 4.754516 5.648287 0.000000 5.649145 5.678351 3.501223 6.507258 5.388712 3.085890 4.495061 3.094437 2.533259 5.399463 1.398617 5.370857 3.670798 3.402898 4.382256 4.175741 2.421638 0.000000 2.730166 1.352406 6.222926 6.999105 5.500008 4.201682 5.112802 2.761904 5.038277 4.896970 4.856216 5.764038 2.401913 2.393072 1.391294 1.384369 5.579380 4.592894 0.000000 5.769067 6.894304 4.287726 7.462286 5.885385 4.770935 6.086010 4.839039 3.769426 7.271601 2.417501 6.328224 4.646178 5.625238 5.270837 6.164979 1.392829 2.793116 5.992613 0.000000 5.966427 5.964881 4.677506 7.817547 6.532778 4.424503 5.860932 4.234160 3.802763 6.737208 2.416031 6.650749 4.534429 4.420660 4.957348 4.870648 2.790164 1.393093 5.108196 2.417036 0.000000 6.014975 6.565448 4.997948 8.234183 6.742822 5.117639 6.539794 4.981320 4.286160 7.565171 2.791026 7.059327 4.956272 5.434006 5.365014 5.825321 2.415440 2.417191 5.780217 1.395736 1.395632 0.000000 7.031049 7.338861 2.484253 2.481888 3.184506 2.080283 1.089779 3.347284 2.595010 2.146649 4.032985 2.121613 4.356421 3.994075 5.614726 5.338707 5.054929 4.686122 6.007803 6.361332 6.071605 6.792731 0.000000 6.533186 5.986739 4.544965 3.970645 4.295522 2.770865 2.163768 2.994969 4.007038 1.090202 5.075170 3.450170 4.137461 2.832048 4.934830 3.901524 6.306832 5.221738 4.822630 7.425527 6.535631 7.525400 2.488257 0.000000 7.051067 7.064420 4.725428 2.718159 3.695664 3.434558 2.144422 3.954850 4.544871 1.090625 5.875550 2.706506 4.772530 4.260118 5.703336 5.275298 6.906324 6.377597 5.905406 8.175257 7.738962 8.541682 2.440969 1.769366 0.000000 5.374349 5.358064 4.733625 3.470042 3.263436 2.830065 2.185574 2.713997 4.150141 1.091081 5.210195 2.766082 3.303367 3.020654 4.036016 3.800772 6.198369 5.625591 4.234197 7.345422 6.878877 7.644051 3.068061 1.776607 1.772942 0.000000 2.879591 4.515702 3.855620 4.668092 2.613426 2.657939 3.476969 2.149910 3.014794 4.137087 3.224194 3.350969 1.080917 3.398314 2.148826 3.876183 3.486382 4.016236 3.385775 4.409997 4.852077 5.015721 4.407489 4.689097 4.994619 3.700423 0.000000 5.619045 4.501709 4.665895 5.685034 5.168917 2.678996 3.350228 2.149317 3.658076 3.112029 3.999407 4.719907 3.398327 1.081684 3.867563 2.146948 5.319105 3.559141 3.375922 6.092854 4.646921 5.812901 3.752819 2.433749 4.103707 3.257053 4.288993 0.000000 4.863031 2.580417 6.736839 7.566745 6.601121 4.619154 5.396421 3.403089 5.569827 4.881772 5.484552 6.482135 3.877659 2.164280 3.391184 1.082680 6.546903 4.824111 2.133210 6.970873 5.404119 6.463918 6.053643 4.346059 5.849041 4.487503 4.958571 2.499779 0.000000 5.643072 7.221151 2.781078 5.625916 4.102028 3.774363 4.756234 4.273138 2.661635 6.122148 2.150748 4.609648 4.065797 5.442519 5.104224 6.265733 1.083758 3.400782 6.106612 2.155011 3.873885 3.400530 5.026508 6.537807 6.859990 6.252703 3.454108 5.919000 7.234686 0.000000 5.968623 5.527834 3.752705 6.433751 5.576108 2.932981 4.230262 2.903316 2.756918 4.917463 2.156061 5.359588 3.815297 2.832097 4.484682 3.699794 3.403650 1.082624 4.425363 3.875734 2.149613 3.397763 4.358109 4.547635 5.895522 5.218302 4.366997 2.720343 4.204986 4.295365 0.000000 6.158807 7.588459 4.996698 8.064420 6.400735 5.663887 6.910083 5.740386 4.628926 8.139106 3.398783 6.968579 5.374497 6.602530 5.936816 7.080868 2.148429 3.877065 6.767297 1.083970 3.400418 2.154815 7.200040 8.374020 9.008299 8.170664 4.988613 7.126614 7.909976 2.480682 4.959688 0.000000 6.494781 6.039134 5.581980 8.643142 7.437036 5.141805 6.556601 4.821434 4.677102 7.278573 3.396968 7.485549 5.209287 4.704790 5.445058 4.982781 3.874038 2.147339 5.333776 3.400305 1.083941 2.154586 6.740259 6.933311 8.297198 7.418199 5.677839 4.818408 5.308991 4.957730 2.471087 4.297636 0.000000 6.567157 7.053870 6.058039 9.306315 7.762343 6.180182 7.613155 5.954976 5.370175 8.603581 3.875119 8.123603 5.849004 6.313348 6.088000 6.551995 3.397663 3.398710 6.433292 2.153591 2.153115 1.084100 7.870673 8.532737 9.595603 8.646265 5.921910 6.699476 7.105568 4.296928 4.291905 2.482894 2.482026 0.000000 7.425802 8.715236 4.186577 0.972923 2.332508 4.334568 3.224393 5.255408 4.662211 3.846882 6.034606 1.900383 5.448945 6.316544 6.647376 7.371214 6.433063 7.149522 7.502514 7.803703 8.405280 8.692276 3.416350 4.852164 3.513880 4.115261 4.928159 6.516120 8.264278 5.842732 7.179703 8.298152 9.285520 9.744487 0.000000 C16H13ClFNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6274,-1.7943,2.0632;-3.5592,-2.518,-.6503;2.5518,1.8604,.0548;4.4689,-1.163,.7095;2.4878,-.8603,1.7357;1.3566,.0669,-.6589;2.6141,-.7042,-.6952;.0896,-.6171,-.6619;1.4564,1.3693,-.2475;2.4821,-2.0661,-1.3825;.2111,2.1957,-.1757;3.151,-.8992,.7217;-.5526,-.8647,.5504;-.4898,-1.0207,-1.8638;-1.7887,-1.4992,.554;-1.7193,-1.6699,-1.8588;-.0412,2.8993,1.0063;-.6582,2.3247,-1.2638;-2.3571,-1.8983,-.6515;-1.1721,3.706,1.1089;-1.7757,3.1507,-1.1647;-2.04,3.8336,.0234;3.3475,-.107,-1.2366;2.1342,-1.9368,-2.4077;3.4644,-2.5391,-1.4084;1.7912,-2.7229,-.8518;-.095,-.5544,1.4792;.0104,-.8152,-2.8006;-2.1958,-1.9903,-2.7767;.6407,2.8008,1.8429;-.4582,1.7929,-2.1853;-1.3741,4.2355,2.0329;-2.4408,3.2579,-2.0138;-2.9169,4.4662,.1013;4.7703,-1.3264,1.62; 0.2863282 0.2363645 0.1699619 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= 570 RedAO= T EigKep= 1.21D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.12D-07 NBFU= 568 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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38110564514 -1458.38110565 1 1.453300559651e+03 -7.320146668897e+03 2.461731051221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323908767 LenY= 11323557711 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 4.7388 261.64 0.1012 0.000 78 84 0.11295 79 84 0.10646 82 84 0.10321 82 85 -0.10071 83 84 0.64884 -1458.20695873 2 Singlet-A 4.9270 251.64 0.0054 0.000 81 84 0.19299 82 84 0.47803 83 84 -0.13732 83 85 0.38065 83 87 -0.16586 3 Singlet-A 5.0190 247.03 0.0146 0.000 78 84 -0.16108 80 84 -0.25928 81 84 -0.20742 81 85 0.18044 82 84 -0.19144 82 85 -0.15613 82 86 -0.11009 83 85 0.39436 83 86 -0.22395 83 87 0.12038 4 Singlet-A 5.2238 237.34 0.0307 0.000 78 84 -0.16638 79 84 -0.22287 80 84 -0.33518 81 84 0.41427 82 84 -0.18492 82 85 0.10564 83 84 0.14908 83 87 -0.13397 5 Singlet-A 5.3078 233.59 0.1257 0.000 79 84 -0.19496 80 84 -0.31286 81 84 -0.22175 82 84 0.35021 82 85 -0.11680 83 85 -0.31281 83 86 -0.19635 6 Singlet-A 5.4098 229.18 0.0558 0.000 79 84 -0.11273 80 84 -0.15236 80 86 -0.12972 81 84 -0.32150 81 85 -0.18615 82 85 0.34613 82 87 0.11631 83 85 0.18612 83 86 0.30662 7 Singlet-A 5.4943 225.66 0.0112 0.000 79 84 0.24188 80 84 -0.25430 80 85 -0.21151 82 85 -0.36221 83 86 0.39630 8 Singlet-A 5.5338 224.05 0.0255 0.000 78 84 0.13364 79 84 0.24898 80 84 -0.21015 81 85 0.42266 82 85 0.38224 83 87 0.11082 9 Singlet-A 5.5975 221.50 0.0229 0.000 79 84 0.22946 79 85 0.18109 80 84 -0.11288 80 85 0.47279 80 86 0.12181 81 85 -0.17481 82 86 0.21165 83 88 -0.14404 10 Singlet-A 5.6571 219.17 0.0226 0.000 78 84 0.18520 79 85 -0.19475 80 84 -0.14905 80 85 -0.20890 81 85 -0.28479 83 86 -0.11117 83 87 0.34407 83 88 -0.27566 83 89 0.10909 PT14660.600S Thu Jun 1 10:13:35 2023 -101.57024 -24.71028 -19.18137 -19.13214 -19.11372 -14.36744 -10.32323 -10.29562 -10.28236 -10.25497 -10.23620 -10.23345 -10.20089 -10.19706 -10.19601 -10.19524 -10.18492 -10.18425 -10.18154 -10.18042 -10.18024 -10.17062 -9.48470 -7.24946 -7.23951 -7.23906 -1.24937 -1.12471 -1.06358 -1.03756 -0.96608 -0.90853 -0.86924 -0.85612 -0.80299 -0.77318 -0.76284 -0.75642 -0.75506 -0.68174 -0.66137 -0.64746 -0.63993 -0.61706 -0.60442 -0.57167 -0.56536 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2.36287 2.38271 2.40634 2.40977 2.42739 2.43921 2.44816 2.46712 2.49846 2.51914 2.53993 2.55556 2.56105 2.56853 2.59023 2.60413 2.62655 2.63286 2.64191 2.65416 2.66995 2.67825 2.68558 2.70540 2.71903 2.73471 2.73514 2.74983 2.75243 2.75882 2.77126 2.77926 2.78439 2.80492 2.81217 2.82037 2.82474 2.82849 2.83597 2.85403 2.86080 2.86188 2.86731 2.87574 2.88537 2.90672 2.91725 2.92840 2.93562 2.93834 2.95796 2.96670 2.98537 3.00175 3.01258 3.02521 3.04707 3.06055 3.10974 3.11386 3.12937 3.13752 3.15654 3.17709 3.19566 3.20193 3.22581 3.23362 3.25824 3.32673 3.34192 3.35923 3.37235 3.38796 3.41438 3.42077 3.45238 3.50896 3.52447 3.55224 3.56460 3.57367 3.61845 3.64117 3.64882 3.67738 3.68592 3.73197 3.77014 3.80339 3.80562 3.82249 3.86030 3.89416 3.90689 3.96677 3.97929 3.99777 4.03773 4.07034 4.09314 4.09854 4.11910 4.15373 4.16037 4.16796 4.17607 4.24250 4.30635 4.84454 4.84918 4.85030 4.89520 5.00239 5.01991 5.08056 5.14122 5.21783 5.26633 5.39670 5.61376 5.78647 5.86723 6.32685 6.43594 6.72255 9.78881 23.53897 23.66579 23.80155 23.85918 23.88998 23.92456 23.92999 23.96362 23.98571 23.99620 24.03523 24.07602 24.08568 24.09485 24.16799 24.19113 25.86365 26.17008 26.69136 35.59454 49.88029 50.00724 50.03140 66.78776 215.78440 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.381198 -0.181938 -0.373357 -0.230364 -0.384555 0.549645 -0.299831 -0.107029 -0.991540 -0.654063 1.605245 0.339271 -0.564791 -0.240239 0.570800 -0.044694 -0.135002 -0.325695 -0.782576 -0.208333 -0.363348 -0.147070 0.245014 0.192300 0.185107 0.192323 0.203900 0.189264 0.187449 0.169436 0.175235 0.168670 0.168511 0.169228 0.341829 -0.00000 -0.1712 -2.3401 -4.9366 5.4659 -137.7073 -136.3619 -120.4271 -27.0035 4.5308 6.9874 -6.2085 -4.8632 11.0717 -27.0035 4.5308 6.9874 65.8800 -29.6785 -23.2771 -21.9803 -27.4606 17.5365 4.4046 -7.9409 10.7602 -9.7751 -3861.5315 -3539.7579 -1212.8711 -297.0311 222.2898 -190.0564 70.4602 49.5960 41.0376 -1235.4945 -757.9356 -737.9562 -58.9380 21.4831 -4.8790 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-06-01T00:00:00.000 0 Electronic spectrum flamprop-m CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.3811056 RMSD=5.734e-09 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -2.2497482919 2.1290952636 -2.1546443016 0 -3.4525020208 2.705855021 0.4865654407 0 2.4274695003 -2.0165169323 0.1154950074 0 4.5852477121 0.9087435514 -0.0612312407 0 2.7256467216 0.8225304526 -1.3276316122 0 1.2648126196 -0.2047406122 0.8367182078 0 2.5527383847 0.472939859 1.0802042584 0 0.0494110879 0.5627398777 0.7530702025 0 1.3351287012 -1.475672439 0.3314451689 0 2.4213008519 1.7841446007 1.8598876275 0 0.0601306904 -2.2063480722 0.049615348 0 3.2648607169 0.7381144919 -0.24520344 0 -0.4283675034 0.9459275133 -0.4992558498 0 -0.6435732879 0.9122709316 1.9109414916 0 -1.6153300161 1.6624338811 -0.5900234442 0 -1.8229258069 1.6431861694 1.8207976517 0 -0.0913828285 -2.7985879246 -1.2083198642 0 -0.9383986287 -2.3578837003 1.0171406263 0 -2.2981357983 2.0065105783 0.5723388371 0 -1.2480316312 -3.5151906122 -1.5060047742 0 -2.0833157156 -3.09494706 0.7228427274 0 -2.244843102 -3.6652907744 -0.5406468581 0 3.1797802386 -0.2129776241 1.6493744432 0 1.9470872015 1.6012185913 2.8243558777 0 3.4200225491 2.185047515 2.0367883088 0 1.8386762586 2.5256331065 1.3110687636 0 0.1171072737 0.6766637683 -1.3927518973 0 -0.2713541568 0.6018286384 2.8779570916 0 -2.3852049884 1.9245671696 2.7021953579 0 0.6896915504 -2.6836369758 -1.9507758657 0 -0.8179457654 -1.9131475462 1.9968224394 0 -1.3700419023 -3.9574322133 -2.4881075675 0 -2.8498189607 -3.2206284659 1.4788877637 0 -3.1424001798 -4.2281720323 -0.7704906229 0 5.001930092 1.1201115925 -0.9146240008 Gaussian 16 1-Jun-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H13ClFNO3)] 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 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2497,2.1291,-2.1546;-3.4525,2.7059,.4866;2.4275,-2.0165,.1155;4.5852,.9087,-.0612;2.7256,.8225,-1.3276;1.2648,-.2047,.8367;2.5527,.4729,1.0802;.0494,.5627,.7531;1.3351,-1.4757,.3314;2.4213,1.7841,1.8599;.0601,-2.2063,.0496;3.2649,.7381,-.2452;-.4284,.9459,-.4993;-.6436,.9123,1.9109;-1.6153,1.6624,-.59;-1.8229,1.6432,1.8208;-.0914,-2.7986,-1.2083;-.9384,-2.3579,1.0171;-2.2981,2.0065,.5723;-1.248,-3.5152,-1.506;-2.0833,-3.0949,.7228;-2.2448,-3.6653,-.5406;3.1798,-.213,1.6494;1.9471,1.6012,2.8244;3.42,2.185,2.0368;1.8387,2.5256,1.3111;.1171,.6767,-1.3928;-.2714,.6018,2.878;-2.3852,1.9246,2.7022;.6897,-2.6836,-1.9508;-.8179,-1.9131,1.9968;-1.37,-3.9574,-2.4881;-2.8498,-3.2206,1.4789;-3.1424,-4.2282,-.7705;5.0019,1.1201,-.9146; oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/flamprop-m/gaussian/ #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 flamprop-m CONF30 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 35 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1115 A 983 A 983 1436 1115 83 83 1946.7626195961 35 35 35 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 -0.0421506658 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.958928 0.000000 6.649511 7.550666 0.000000 7.251814 8.254400 3.639284 0.000000 5.210146 6.708781 3.198705 2.251515 0.000000 5.171767 5.554028 2.270345 3.615446 2.806017 0.000000 6.022539 6.434379 2.672780 2.371475 2.439218 1.475564 0.000000 4.024227 4.114288 3.565702 4.621322 3.399860 1.439869 2.526208 0.000000 5.659181 6.358509 1.237884 4.050050 3.157184 1.369494 2.416672 2.446623 0.000000 6.168805 6.102223 4.181862 3.023192 3.343293 2.517937 1.531156 2.888379 3.760627 0.000000 5.384271 6.054689 2.375851 5.494795 4.263319 2.465202 3.801814 2.857063 1.496307 4.977574 0.000000 5.999309 7.037787 2.901607 1.344017 1.212241 2.461650 1.527790 3.371413 2.992865 2.497435 4.362003 0.000000 2.730865 3.635186 4.160505 5.032851 3.263317 2.444529 3.406670 1.394068 3.108718 3.793254 3.236778 3.707784 0.000000 4.537560 3.624344 4.607899 5.588385 4.674190 2.458375 3.331598 1.393939 3.480279 3.186883 3.699394 4.467119 2.420020 0.000000 1.751656 2.371281 5.511503 6.268559 4.482587 3.717143 4.645143 2.405118 4.404773 4.723480 4.264244 4.978908 1.389424 2.786015 0.000000 4.027707 2.359017 5.862367 6.719087 5.592459 3.730600 4.589596 2.411027 4.681747 4.246747 4.637014 5.565347 2.795284 1.390408 2.419819 0.000000 5.462246 6.668482 2.951057 6.077087 4.589378 3.570643 4.788696 3.894278 2.481112 6.060438 1.398608 4.969932 3.825928 4.879055 4.754516 5.648287 0.000000 5.649145 5.678351 3.501223 6.507258 5.388712 3.085890 4.495061 3.094437 2.533259 5.399463 1.398617 5.370857 3.670798 3.402898 4.382256 4.175741 2.421638 0.000000 2.730166 1.352406 6.222926 6.999105 5.500008 4.201682 5.112802 2.761904 5.038277 4.896970 4.856216 5.764038 2.401913 2.393072 1.391294 1.384369 5.579380 4.592894 0.000000 5.769067 6.894304 4.287726 7.462286 5.885385 4.770935 6.086010 4.839039 3.769426 7.271601 2.417501 6.328224 4.646178 5.625238 5.270837 6.164979 1.392829 2.793116 5.992613 0.000000 5.966427 5.964881 4.677506 7.817547 6.532778 4.424503 5.860932 4.234160 3.802763 6.737208 2.416031 6.650749 4.534429 4.420660 4.957348 4.870648 2.790164 1.393093 5.108196 2.417036 0.000000 6.014975 6.565448 4.997948 8.234183 6.742822 5.117639 6.539794 4.981320 4.286160 7.565171 2.791026 7.059327 4.956272 5.434006 5.365014 5.825321 2.415440 2.417191 5.780217 1.395736 1.395632 0.000000 7.031049 7.338861 2.484253 2.481888 3.184506 2.080283 1.089779 3.347284 2.595010 2.146649 4.032985 2.121613 4.356421 3.994075 5.614726 5.338707 5.054929 4.686122 6.007803 6.361332 6.071605 6.792731 0.000000 6.533186 5.986739 4.544965 3.970645 4.295522 2.770865 2.163768 2.994969 4.007038 1.090202 5.075170 3.450170 4.137461 2.832048 4.934830 3.901524 6.306832 5.221738 4.822630 7.425527 6.535631 7.525400 2.488257 0.000000 7.051067 7.064420 4.725428 2.718159 3.695664 3.434558 2.144422 3.954850 4.544871 1.090625 5.875550 2.706506 4.772530 4.260118 5.703336 5.275298 6.906324 6.377597 5.905406 8.175257 7.738962 8.541682 2.440969 1.769366 0.000000 5.374349 5.358064 4.733625 3.470042 3.263436 2.830065 2.185574 2.713997 4.150141 1.091081 5.210195 2.766082 3.303367 3.020654 4.036016 3.800772 6.198369 5.625591 4.234197 7.345422 6.878877 7.644051 3.068061 1.776607 1.772942 0.000000 2.879591 4.515702 3.855620 4.668092 2.613426 2.657939 3.476969 2.149910 3.014794 4.137087 3.224194 3.350969 1.080917 3.398314 2.148826 3.876183 3.486382 4.016236 3.385775 4.409997 4.852077 5.015721 4.407489 4.689097 4.994619 3.700423 0.000000 5.619045 4.501709 4.665895 5.685034 5.168917 2.678996 3.350228 2.149317 3.658076 3.112029 3.999407 4.719907 3.398327 1.081684 3.867563 2.146948 5.319105 3.559141 3.375922 6.092854 4.646921 5.812901 3.752819 2.433749 4.103707 3.257053 4.288993 0.000000 4.863031 2.580417 6.736839 7.566745 6.601121 4.619154 5.396421 3.403089 5.569827 4.881772 5.484552 6.482135 3.877659 2.164280 3.391184 1.082680 6.546903 4.824111 2.133210 6.970873 5.404119 6.463918 6.053643 4.346059 5.849041 4.487503 4.958571 2.499779 0.000000 5.643072 7.221151 2.781078 5.625916 4.102028 3.774363 4.756234 4.273138 2.661635 6.122148 2.150748 4.609648 4.065797 5.442519 5.104224 6.265733 1.083758 3.400782 6.106612 2.155011 3.873885 3.400530 5.026508 6.537807 6.859990 6.252703 3.454108 5.919000 7.234686 0.000000 5.968623 5.527834 3.752705 6.433751 5.576108 2.932981 4.230262 2.903316 2.756918 4.917463 2.156061 5.359588 3.815297 2.832097 4.484682 3.699794 3.403650 1.082624 4.425363 3.875734 2.149613 3.397763 4.358109 4.547635 5.895522 5.218302 4.366997 2.720343 4.204986 4.295365 0.000000 6.158807 7.588459 4.996698 8.064420 6.400735 5.663887 6.910083 5.740386 4.628926 8.139106 3.398783 6.968579 5.374497 6.602530 5.936816 7.080868 2.148429 3.877065 6.767297 1.083970 3.400418 2.154815 7.200040 8.374020 9.008299 8.170664 4.988613 7.126614 7.909976 2.480682 4.959688 0.000000 6.494781 6.039134 5.581980 8.643142 7.437036 5.141805 6.556601 4.821434 4.677102 7.278573 3.396968 7.485549 5.209287 4.704790 5.445058 4.982781 3.874038 2.147339 5.333776 3.400305 1.083941 2.154586 6.740259 6.933311 8.297198 7.418199 5.677839 4.818408 5.308991 4.957730 2.471087 4.297636 0.000000 6.567157 7.053870 6.058039 9.306315 7.762343 6.180182 7.613155 5.954976 5.370175 8.603581 3.875119 8.123603 5.849004 6.313348 6.088000 6.551995 3.397663 3.398710 6.433292 2.153591 2.153115 1.084100 7.870673 8.532737 9.595603 8.646265 5.921910 6.699476 7.105568 4.296928 4.291905 2.482894 2.482026 0.000000 7.425802 8.715236 4.186577 0.972923 2.332508 4.334568 3.224393 5.255408 4.662211 3.846882 6.034606 1.900383 5.448945 6.316544 6.647376 7.371214 6.433063 7.149522 7.502514 7.803703 8.405280 8.692276 3.416350 4.852164 3.513880 4.115261 4.928159 6.516120 8.264278 5.842732 7.179703 8.298152 9.285520 9.744487 0.000000 C16H13ClFNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 308.62750319999975 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;6;3;4;5;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6274,-1.7943,2.0632;-3.5592,-2.518,-.6503;2.5518,1.8604,.0548;4.4689,-1.163,.7095;2.4878,-.8603,1.7357;1.3566,.0669,-.6589;2.6141,-.7042,-.6952;.0896,-.6171,-.6619;1.4564,1.3693,-.2475;2.4821,-2.0661,-1.3825;.2111,2.1957,-.1757;3.151,-.8992,.7217;-.5526,-.8647,.5504;-.4898,-1.0207,-1.8638;-1.7887,-1.4992,.554;-1.7193,-1.6699,-1.8588;-.0412,2.8993,1.0063;-.6582,2.3247,-1.2638;-2.3571,-1.8983,-.6515;-1.1721,3.706,1.1089;-1.7757,3.1507,-1.1647;-2.04,3.8336,.0234;3.3475,-.107,-1.2366;2.1342,-1.9368,-2.4077;3.4644,-2.5391,-1.4084;1.7912,-2.7229,-.8518;-.095,-.5544,1.4792;.0104,-.8152,-2.8006;-2.1958,-1.9903,-2.7767;.6407,2.8008,1.8429;-.4582,1.7929,-2.1853;-1.3741,4.2355,2.0329;-2.4408,3.2579,-2.0138;-2.9169,4.4662,.1013;4.7703,-1.3264,1.62; 0.2863282 0.2363645 0.1699619 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= 983 RedAO= T EigKep= 1.26D-06 NBF= 983 NBsUse= 979 1.00D-06 EigRej= 8.22D-07 NBFU= 979 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= 1112 1112 1112 1112 1112 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1458.38505695702 -1458.45215362627 -0.067096669252 -1458.45212394889 0.000029677376 -1458.45251135091 -0.000387402013 -1458.45256043166 -0.000049080756 -1458.45256351404 -0.000003082382 -1458.45256386335 -0.000000349312 -1458.45256390564 -0.000000042283 -1458.45256391147 -0.000000005834 -1458.45256391167 -0.000000000201 -1458.45256391167 0.000000000003 -1458.45256391 11 1.452977442370e+03 -7.320291872269e+03 2.462127913608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322115431 LenY= 11320871091 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. PT13197.400S Thu Jun 1 11:39:30 2023 -101.56786 -24.70978 -19.18047 -19.13016 -19.11227 -14.36567 -10.31975 -10.29232 -10.27935 -10.25205 -10.23410 -10.23083 -10.19843 -10.19471 -10.19441 -10.19310 -10.18343 -10.18279 -10.18010 -10.17901 -10.17883 -10.16919 -9.48245 -7.24647 -7.23766 -7.23721 -1.24590 -1.12073 -1.05968 -1.03381 -0.96315 -0.90500 -0.86739 -0.85319 -0.80106 -0.77090 -0.76081 -0.75489 -0.75277 -0.68008 -0.65928 -0.64504 -0.63755 -0.61563 -0.60263 -0.56938 -0.56329 -0.54473 -0.53563 -0.51806 -0.50968 -0.49508 -0.49215 -0.48946 -0.47289 -0.46498 -0.46198 -0.45520 -0.44915 -0.44070 -0.43556 -0.42792 -0.42548 -0.42211 -0.40910 -0.40113 -0.39753 -0.38586 -0.37711 -0.37335 -0.36935 -0.36291 -0.35356 -0.34818 -0.34153 -0.33210 -0.30474 -0.29498 -0.28294 -0.27336 -0.26815 -0.26230 -0.25134 -0.05043 -0.03885 -0.02813 -0.01885 -0.01519 -0.00799 0.00142 0.01188 0.01398 0.01662 0.02238 0.03141 0.03431 0.03816 0.04031 0.04584 0.05244 0.05479 0.05973 0.06169 0.06776 0.06841 0.07489 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1.15924 1.16054 1.16404 1.16878 1.17348 1.17607 1.18516 1.18652 1.19075 1.19525 1.20158 1.20268 1.20572 1.21296 1.21624 1.22124 1.22506 1.22791 1.23657 1.23734 1.24178 1.24612 1.25685 1.26063 1.27168 1.27175 1.27593 1.27714 1.28190 1.28926 1.29476 1.29794 1.29921 1.30266 1.30674 1.31368 1.31871 1.32463 1.32725 1.33101 1.33612 1.34081 1.34422 1.35115 1.35499 1.35968 1.36080 1.36666 1.37401 1.38248 1.38394 1.38704 1.39439 1.40157 1.40564 1.41265 1.41742 1.42401 1.42553 1.43154 1.43521 1.43934 1.44242 1.44763 1.45442 1.46423 1.47038 1.47537 1.48287 1.48598 1.49288 1.50239 1.50361 1.50468 1.51422 1.51888 1.52761 1.53168 1.54064 1.54476 1.54922 1.55462 1.55704 1.56194 1.57257 1.57951 1.58924 1.59732 1.60155 1.61500 1.62522 1.62737 1.63773 1.64877 1.65239 1.66036 1.67137 1.67287 1.69236 1.69499 1.70951 1.71584 1.71995 1.72153 1.73088 1.74291 1.74940 1.75471 1.75621 1.77071 1.78612 1.79164 1.80363 1.80931 1.82304 1.83609 1.84566 1.85729 1.86491 1.87851 1.88124 1.88582 1.89025 1.91412 1.91733 1.93471 1.94115 1.94780 1.94929 1.96120 1.97636 1.98267 1.99112 1.99654 2.00735 2.01313 2.02231 2.03461 2.04041 2.04719 2.05313 2.06005 2.07131 2.08586 2.09724 2.10134 2.11349 2.13127 2.13622 2.14346 2.15103 2.15914 2.16531 2.17511 2.17746 2.18837 2.19669 2.21668 2.22035 2.22449 2.23750 2.25321 2.26099 2.27450 2.28584 2.29981 2.31583 2.32496 2.35013 2.35600 2.36055 2.36847 2.38292 2.38862 2.41048 2.41502 2.43541 2.43631 2.44540 2.45895 2.47528 2.48604 2.48956 2.49863 2.52905 2.53129 2.54368 2.55401 2.55957 2.58834 2.60068 2.60844 2.62958 2.65390 2.67263 2.67599 2.68563 2.70964 2.71733 2.73500 2.73926 2.75291 2.77943 2.78723 2.79665 2.79983 2.80390 2.81040 2.81436 2.82544 2.82988 2.83254 2.83976 2.84747 2.85632 2.85807 2.86845 2.87501 2.88348 2.88981 2.90201 2.90455 2.91513 2.92008 2.92372 2.93094 2.94343 2.94927 2.96716 2.96922 2.98102 2.99595 3.00171 3.01081 3.02606 3.02918 3.03802 3.05695 3.06016 3.07384 3.08187 3.08788 3.09401 3.10133 3.11765 3.13189 3.14128 3.14893 3.15215 3.16159 3.17028 3.17638 3.19293 3.20119 3.20753 3.21649 3.21962 3.23744 3.24288 3.24895 3.25308 3.26140 3.27785 3.28320 3.28946 3.29812 3.30159 3.30410 3.31586 3.32116 3.33008 3.33721 3.33880 3.34811 3.35429 3.36460 3.38053 3.38561 3.39270 3.39977 3.40195 3.41466 3.42346 3.43417 3.44613 3.44930 3.46372 3.47231 3.47708 3.48531 3.49400 3.50370 3.50827 3.51159 3.53434 3.54346 3.55233 3.56593 3.56993 3.57724 3.59151 3.60582 3.61253 3.61895 3.62500 3.64234 3.65014 3.65947 3.67095 3.67306 3.68149 3.68970 3.70516 3.71279 3.71608 3.72161 3.73236 3.74012 3.75250 3.76832 3.77192 3.78908 3.79582 3.80307 3.81115 3.81941 3.83078 3.83844 3.85633 3.87014 3.88771 3.89416 3.91325 3.93009 3.93490 3.95693 3.97416 3.97676 3.99810 4.01471 4.02706 4.04374 4.05760 4.07970 4.09546 4.12185 4.14617 4.17003 4.17325 4.18992 4.19610 4.19890 4.21996 4.23060 4.23437 4.25468 4.25815 4.27358 4.28081 4.29643 4.30845 4.32018 4.33004 4.33422 4.34239 4.34952 4.35691 4.36291 4.37372 4.38047 4.38668 4.39127 4.40304 4.41246 4.42164 4.42899 4.44240 4.44979 4.45382 4.47804 4.48850 4.49218 4.51209 4.52062 4.53685 4.54515 4.55833 4.57096 4.58480 4.59360 4.60382 4.60418 4.62580 4.64881 4.66105 4.67615 4.68407 4.69789 4.70940 4.71451 4.72237 4.73508 4.75116 4.75277 4.76525 4.77922 4.79754 4.82032 4.82662 4.84432 4.84924 4.87485 4.91030 4.93469 4.95842 4.98833 5.00182 5.03168 5.04004 5.06898 5.08112 5.08585 5.12091 5.12630 5.16032 5.16707 5.18055 5.19426 5.20184 5.22160 5.23994 5.27338 5.27626 5.30862 5.32062 5.34572 5.36661 5.37193 5.41979 5.42080 5.45147 5.47079 5.47548 5.51067 5.53186 5.55966 5.57826 5.58972 5.60680 5.63600 5.65394 5.68704 5.69076 5.73887 5.74784 5.83279 5.84153 5.85043 5.86325 5.88649 5.90363 5.94518 5.95721 5.97204 5.98404 6.01204 6.01466 6.02507 6.05474 6.10530 6.23180 6.28070 6.32690 6.33553 6.35913 6.44992 6.51380 6.61622 6.62970 6.65078 6.71369 6.74149 6.74585 6.82062 6.86251 6.87195 6.92208 6.95238 6.99704 7.07001 7.09456 7.10694 7.12310 7.14450 7.15379 7.17767 7.19381 7.22436 7.23589 7.24767 7.25347 7.27220 7.28293 7.29389 7.29589 7.30599 7.32240 7.32795 7.33798 7.35228 7.38229 7.39647 7.40495 7.41458 7.42458 7.43836 7.44755 7.45979 7.46846 7.47501 7.48611 7.51304 7.52687 7.56221 7.57866 7.60131 7.60380 7.61681 7.62741 7.64225 7.64750 7.66637 7.70083 7.72043 7.73226 7.73887 7.80838 7.85313 7.86979 7.88463 7.89031 7.90672 7.91796 7.94952 7.96531 7.97668 7.98501 8.00543 8.02013 8.04304 8.06940 8.10638 8.17145 8.19153 8.21400 8.26650 8.28212 8.30145 8.31048 8.32408 8.35708 8.41001 8.44416 8.45649 8.47126 8.49331 8.60827 8.66694 8.75341 8.84165 9.37424 9.38822 10.08148 10.61614 10.70913 10.93198 11.32316 11.41936 14.36525 14.40082 14.43182 14.45199 14.47499 14.47655 14.50387 14.66961 14.68166 14.73994 14.82710 14.88153 15.03454 15.11668 15.24586 19.32211 19.34417 19.38078 19.47784 19.73248 23.96959 24.02210 24.37527 24.51800 24.94637 24.95681 24.98259 24.99067 25.04992 25.15554 25.37199 25.37518 25.40429 25.41714 25.79347 25.80492 26.11654 27.07435 28.29450 36.18070 50.19565 50.45772 50.49138 67.02009 216.09652 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 Cl F O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.398612 -0.534337 -0.868631 -0.600385 -0.785310 -0.219082 -0.220531 0.939336 0.706218 -0.412436 0.764227 1.154158 -0.503568 -0.247770 0.980878 -0.145881 -0.165971 -0.308590 -0.511380 -0.238479 -0.414795 -0.368182 0.191345 0.176911 0.175490 0.200789 0.191946 0.178295 0.175073 0.161088 0.161844 0.156994 0.157505 0.156452 0.315391 -0.00000 -0.2044 -2.3634 -4.9900 5.5252 -136.7277 -135.6945 -120.5516 -26.4437 4.2599 6.9659 -5.7365 -4.7032 10.4397 -26.4437 4.2599 6.9659 65.4130 -30.6561 -22.9032 -22.3337 -29.0765 15.8506 4.5846 -7.8589 10.1844 -9.7128 -3830.6513 -3527.0398 -1215.3569 -288.0714 218.2947 -181.3995 68.7801 48.9711 39.9589 -1229.5165 -760.0885 -738.4793 -55.9992 21.5896 -4.4580 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-06-01T00:00:00.000 0 Single Point flamprop-m CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1458.4525639 RMSD=7.604e-09 Dipole=-0.2575749,0.7804516,2.012429 Quadrupole=-1.100089,-6.9497128,8.0498018,19.034935,-2.4539967,6.5729987 PG=C01 [X(C16H13Cl1F1N1O3)] 0 -2.2497482919 2.1290952636 -2.1546443016 0 -3.4525020208 2.705855021 0.4865654407 0 2.4274695003 -2.0165169323 0.1154950074 0 4.5852477121 0.9087435514 -0.0612312407 0 2.7256467216 0.8225304526 -1.3276316122 0 1.2648126196 -0.2047406122 0.8367182078 0 2.5527383847 0.472939859 1.0802042584 0 0.0494110879 0.5627398777 0.7530702025 0 1.3351287012 -1.475672439 0.3314451689 0 2.4213008519 1.7841446007 1.8598876275 0 0.0601306904 -2.2063480722 0.049615348 0 3.2648607169 0.7381144919 -0.24520344 0 -0.4283675034 0.9459275133 -0.4992558498 0 -0.6435732879 0.9122709316 1.9109414916 0 -1.6153300161 1.6624338811 -0.5900234442 0 -1.8229258069 1.6431861694 1.8207976517 0 -0.0913828285 -2.7985879246 -1.2083198642 0 -0.9383986287 -2.3578837003 1.0171406263 0 -2.2981357983 2.0065105783 0.5723388371 0 -1.2480316312 -3.5151906122 -1.5060047742 0 -2.0833157156 -3.09494706 0.7228427274 0 -2.244843102 -3.6652907744 -0.5406468581 0 3.1797802386 -0.2129776241 1.6493744432 0 1.9470872015 1.6012185913 2.8243558777 0 3.4200225491 2.185047515 2.0367883088 0 1.8386762586 2.5256331065 1.3110687636 0 0.1171072737 0.6766637683 -1.3927518973 0 -0.2713541568 0.6018286384 2.8779570916 0 -2.3852049884 1.9245671696 2.7021953579 0 0.6896915504 -2.6836369758 -1.9507758657 0 -0.8179457654 -1.9131475462 1.9968224394 0 -1.3700419023 -3.9574322133 -2.4881075675 0 -2.8498189607 -3.2206284659 1.4788877637 0 -3.1424001798 -4.2281720323 -0.7704906229 0 5.001930092 1.1201115925 -0.9146240008