Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization nuarimol CONF16 water EM64L-G16RevC.01 16-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 81 81 564 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C17H12ClFN2O)] C1[X(C17H12ClFN2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 302.6461031999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5875,1.3051,1.6431;5.0418,-1.4042,-1.6266;.271,.4575,1.9717;-2.6493,-2.1694,-.689;-1.8554,-3.0521,1.354;.0913,.098,.6206;1.4241,-.3435,.0126;-.4467,1.3558,-.0649;-.918,-1.0386,.4948;2.616,.1629,.5266;1.4881,-1.2088,-1.0764;-1.6326,1.9658,.356;.2251,1.951,-1.1283;-1.7882,-1.1649,-.5763;-1.0006,-2.0417,1.448;3.8413,-.1934,-.0167;2.7028,-1.5671,-1.6405;-2.1179,3.1136,-.252;-.2483,3.0992,-1.7465;3.8619,-1.0546,-1.0944;-1.4222,3.6848,-1.3059;-2.6392,-3.0621,.287;2.6109,.8537,1.3586;.5896,-1.6209,-1.5149;1.143,1.5133,-1.4933;.8393,-.1899,2.4052;-1.7998,-.4333,-1.3765;-.3652,-2.0459,2.3258;4.7619,.1987,.3942;2.7414,-2.2379,-2.4881;-3.0387,3.5602,.097;.3054,3.5296,-2.5694;-1.8046,4.5802,-1.7767;-3.3415,-3.8821,.2064; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2850997/Gau-18839.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2850997/" chk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/water/CONF16/opt-b3lyp- #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 nuarimol CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -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 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7335 1.3408 1.4096 0.9644 1.3278 1.3227 1.3268 1.324 1.53 1.5302 1.5252 1.3933 1.3924 1.3985 1.3915 1.3858 1.3863 1.3869 1.0814 1.3864 1.0814 1.3866 1.3873 1.0804 1.0844 1.0836 1.3796 1.0817 1.3801 1.0816 1.3859 1.0813 1.3839 1.0812 1.0815 1.0826 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 109.5569 116.294 116.3764 110.0844 105.341 110.7027 111.4328 109.1886 110.0542 119.5881 122.0141 118.3632 121.4572 121.6183 116.9229 123.1787 121.4583 115.3478 121.1918 120.7879 118.0185 121.2717 121.0469 117.6807 121.6249 116.6359 121.727 121.9934 119.6705 118.336 122.805 116.1598 121.035 122.7296 115.6053 121.6649 118.6572 120.6613 120.6812 118.6143 120.6931 120.692 119.9311 119.893 120.1759 119.8557 119.5977 120.5465 119.0771 119.0269 121.896 119.5689 119.6567 120.774 126.4458 116.825 116.7292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D84 D85 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 -43.3685 -163.6172 77.4487 0.0111 -179.8743 -0.2708 179.6911 0.1585 -179.9905 0.1878 -179.7741 -27.4266 154.7471 89.0705 -88.7557 -149.1487 33.0251 -58.5136 121.0103 -177.8699 1.6541 60.8523 -119.6237 146.2104 -35.2749 -92.4422 86.0725 30.1679 -151.3174 -178.6681 0.8328 -0.7627 178.7383 178.035 -1.6475 0.1831 -179.4994 -1.9957 179.3131 178.4589 -0.2322 -179.3225 0.8117 0.2221 -179.6437 178.8845 -1.2355 0.2865 -179.8336 -179.0 1.1578 -0.3756 179.7823 0.6958 -179.5072 -178.8186 0.9785 0.443 -179.8288 -179.8641 -0.136 -178.7535 1.2037 -0.0003 179.9569 0.0211 179.9579 179.8886 -0.1746 179.9722 -0.0416 0.1752 -179.8386 179.4676 -0.5186 -0.2605 179.7532 0.2522 -179.9801 -179.7049 0.0628 -0.2625 179.9724 179.8013 0.0362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 586 A 564 A 905 586 1897.0827121388 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 564 RedAO= T EigKep= 1.38D-06 NBF= 564 NBsUse= 559 1.00D-06 EigRej= 9.59D-07 NBFU= 559 Berny optimization. local minimum Step number 15 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00412 0.01158 0.01300 0.01516 0.01523 0.01694 0.01917 0.02201 0.02213 0.02234 0.02235 0.02247 0.02266 0.02270 0.02276 0.02280 0.02290 0.02303 0.02310 0.02331 0.02336 0.02356 0.02392 0.02549 0.02676 0.02755 0.04146 0.06083 0.06614 0.08899 0.10840 0.14585 0.15480 0.15932 0.15943 0.15996 0.16001 0.16003 0.16004 0.16006 0.16093 0.16149 0.16210 0.17983 0.19333 0.21391 0.22003 0.22112 0.22706 0.23144 0.23225 0.23341 0.24241 0.24296 0.24960 0.25548 0.26286 0.28656 0.29776 0.30725 0.33196 0.34545 0.35503 0.35583 0.35707 0.35775 0.35796 0.35819 0.35825 0.35849 0.35881 0.36037 0.36942 0.37830 0.41325 0.43390 0.43768 0.44013 0.44649 0.45469 0.46404 0.46918 0.47571 0.47809 0.48096 0.48290 0.48509 0.49773 0.52900 0.54484 0.54711 0.56015 0.56148 0.60167 0.60627 -1.88221366e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.34638 2.57891 2.72257 1.82636 2.53185 2.52179 2.53043 2.52406 2.91340 2.91391 2.90311 2.64715 2.64199 2.65711 2.64483 2.63115 2.62969 2.63112 2.04479 2.63471 2.04383 2.63089 2.63205 2.04283 2.04896 2.04775 2.61594 2.04637 2.61335 2.04616 2.63053 2.04584 2.62771 2.04749 2.04770 2.04851 1.90115 2.02731 2.02810 1.90262 1.83680 1.92415 1.95473 1.91713 1.92690 2.07751 2.13369 2.07150 2.13960 2.10837 2.03512 2.14278 2.11993 2.02012 2.11394 2.09335 2.07586 2.11216 2.10914 2.06188 2.13413 2.02029 2.12856 2.13139 2.07946 2.07233 2.14163 2.03286 2.10870 2.14136 2.02874 2.11305 2.06307 2.12115 2.09895 2.06497 2.11915 2.09906 2.09250 2.08745 2.10322 2.09267 2.08744 2.10308 2.07097 2.07153 2.14069 2.08598 2.08796 2.10923 2.20778 2.03819 2.03721 -0.76170 -2.86131 1.34401 -0.00033 -3.14058 -0.00751 3.13503 0.00541 3.13905 0.00502 -3.13751 -0.57481 2.60042 1.45056 -1.65740 -2.68482 0.49041 -1.02943 2.12792 -3.09431 0.06305 1.04660 -2.07923 2.57011 -0.60141 -1.61609 1.49558 0.54801 -2.62350 -3.11869 0.01402 -0.00952 3.12319 3.11334 -0.02489 0.00527 -3.13295 -0.02584 3.13835 3.10060 -0.01839 3.14059 0.00368 0.01386 -3.12306 3.12261 -0.02038 0.00936 -3.13364 -3.12570 0.02422 -0.01204 3.13788 0.00698 -3.13906 -3.12581 0.01133 0.00132 3.13872 3.13963 -0.00616 -3.11045 0.02508 0.00993 -3.13773 -0.00088 -3.14137 3.13606 -0.00443 -3.14065 -0.00009 0.00533 -3.13729 3.13655 -0.00401 -0.00089 -3.14145 0.00388 3.13894 -3.13159 0.00347 -0.00831 3.13990 3.13218 -0.00281 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 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0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00004 0.00002 0.00002 -0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00012 0.00013 0.00015 -0.00002 -0.00002 0.00005 -0.00002 0.00001 0.00001 -0.00004 0.00003 -0.00045 -0.00048 -0.00045 -0.00049 -0.00047 -0.00050 0.00010 0.00016 0.00013 0.00020 0.00011 0.00018 0.00009 0.00008 0.00007 0.00006 0.00007 0.00006 -0.00002 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00003 -0.00001 0.00002 -0.00007 -0.00004 -0.00003 -0.00001 0.00003 0.00005 -0.00003 -0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00002 0.00002 -0.00001 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0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00006 0.00004 0.00001 0.00002 0.00002 -0.00003 -0.00005 0.00005 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00012 0.00011 0.00012 0.00001 -0.00001 0.00005 0.00003 -0.00000 -0.00002 -0.00005 -0.00003 -0.00045 -0.00053 -0.00043 -0.00051 -0.00043 -0.00052 0.00005 0.00012 0.00010 0.00017 0.00007 0.00014 0.00013 0.00012 0.00008 0.00006 0.00010 0.00008 -0.00004 -0.00004 0.00004 0.00004 0.00004 0.00002 -0.00004 -0.00007 -0.00001 -0.00001 -0.00008 -0.00008 -0.00001 -0.00001 0.00006 0.00006 -0.00007 -0.00005 -0.00006 -0.00003 0.00007 0.00009 0.00005 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00004 0.00003 0.00004 0.00003 0.00004 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 3.34639 2.57891 2.72255 1.82636 2.53186 2.52179 2.53042 2.52407 2.91340 2.91392 2.90309 2.64714 2.64200 2.65712 2.64483 2.63115 2.62969 2.63113 2.04480 2.63471 2.04383 2.63089 2.63205 2.04283 2.04896 2.04776 2.61593 2.04637 2.61336 2.04616 2.63053 2.04584 2.62771 2.04749 2.04770 2.04851 1.90114 2.02731 2.02810 1.90256 1.83684 1.92416 1.95475 1.91715 1.92687 2.07746 2.13374 2.07150 2.13959 2.10837 2.03512 2.14277 2.11993 2.02012 2.11395 2.09335 2.07586 2.11215 2.10913 2.06190 2.13413 2.02029 2.12856 2.13139 2.07945 2.07233 2.14162 2.03285 2.10871 2.14136 2.02876 2.11304 2.06307 2.12115 2.09896 2.06498 2.11915 2.09905 2.09250 2.08745 2.10322 2.09267 2.08744 2.10307 2.07097 2.07153 2.14068 2.08598 2.08796 2.10923 2.20778 2.03820 2.03721 -0.76158 -2.86119 1.34413 -0.00032 -3.14059 -0.00746 3.13505 0.00541 3.13903 0.00497 -3.13754 -0.57525 2.59989 1.45013 -1.65791 -2.68525 0.48989 -1.02938 2.12805 -3.09422 0.06321 1.04667 -2.07909 2.57024 -0.60129 -1.61601 1.49564 0.54811 -2.62342 -3.11873 0.01398 -0.00948 3.12323 3.11338 -0.02487 0.00523 -3.13302 -0.02586 3.13834 3.10052 -0.01847 3.14059 0.00367 0.01392 -3.12300 3.12254 -0.02043 0.00930 -3.13367 -3.12563 0.02431 -0.01199 3.13795 0.00697 -3.13907 -3.12583 0.01132 0.00134 3.13872 3.13967 -0.00613 -3.11040 0.02511 0.00997 -3.13770 -0.00087 -3.14138 3.13606 -0.00444 -3.14066 -0.00010 0.00532 -3.13731 3.13656 -0.00399 -0.00088 -3.14143 0.00390 3.13895 -3.13156 0.00349 -0.00835 3.13987 3.13215 -0.00282 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001431 0.000333 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.898054e-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 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7708 1.3647 1.4407 0.9665 1.3398 1.3345 1.339 1.3357 1.5417 1.542 1.5363 1.4008 1.3981 1.4061 1.3996 1.3923 1.3916 1.3923 1.0821 1.3942 1.0815 1.3922 1.3928 1.081 1.0843 1.0836 1.3843 1.0829 1.3829 1.0828 1.392 1.0826 1.3905 1.0835 1.0836 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.9279 116.1565 116.2014 109.0121 105.2408 110.2458 111.9979 109.8434 110.4032 119.0327 122.2516 118.6883 122.5898 120.8004 116.604 122.7722 121.463 115.7443 121.1198 119.9401 118.9381 121.0178 120.8447 118.1373 122.2766 115.754 121.9577 122.1197 119.1442 118.7356 122.7062 116.4741 120.8196 122.6909 116.2384 121.0691 118.2054 121.5331 120.261 118.3142 121.4182 120.2671 119.8914 119.6023 120.5054 119.901 119.6016 120.4974 118.6576 118.6901 122.6523 119.5179 119.6312 120.8498 126.4966 116.7797 116.7237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 -43.6423 -163.9408 77.0061 -0.0188 -179.9417 -0.4301 179.6237 0.3101 179.8543 0.2878 -179.766 -32.9339 148.9932 83.1109 -94.962 -153.8289 28.0983 -58.9823 121.9211 -177.2911 3.6123 59.9657 -119.131 147.2564 -34.4581 -92.595 85.6905 31.3989 -150.3156 -178.6877 0.8033 -0.5456 178.9454 178.381 -1.4258 0.3018 -179.505 -1.4808 179.8142 177.6514 -1.0536 179.9428 0.2106 0.7941 -178.9381 178.9126 -1.1677 0.5362 -179.5441 -179.0893 1.388 -0.6898 179.7875 0.4 -179.8547 -179.0959 0.6493 0.0758 179.8352 179.8877 -0.3529 -178.2156 1.4369 0.5688 -179.7787 -0.0502 -179.9871 179.6831 -0.2538 -179.946 -0.005 0.3054 -179.7536 179.7112 -0.2298 -0.051 -179.992 0.2222 179.8481 -179.4271 0.1987 -0.4759 179.9029 179.4605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0414274874 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5875,1.3051,1.6431;5.0418,-1.4042,-1.6266;.271,.4575,1.9717;-2.6493,-2.1694,-.689;-1.8554,-3.0521,1.354;.0913,.098,.6206;1.4241,-.3435,.0126;-.4467,1.3558,-.0649;-.918,-1.0386,.4948;2.616,.1629,.5266;1.4881,-1.2088,-1.0764;-1.6326,1.9658,.356;.2251,1.951,-1.1283;-1.7882,-1.1649,-.5763;-1.0006,-2.0417,1.448;3.8413,-.1934,-.0167;2.7028,-1.5671,-1.6405;-2.1179,3.1135,-.2521;-.2483,3.0992,-1.7465;3.8619,-1.0546,-1.0944;-1.4222,3.6848,-1.3059;-2.6392,-3.0621,.287;2.6109,.8537,1.3586;.5896,-1.6209,-1.5149;1.143,1.5133,-1.4933;.8393,-.1899,2.4052;-1.7998,-.4333,-1.3765;-.3652,-2.0459,2.3258;4.7619,.1987,.3942;2.7414,-2.2379,-2.4881;-3.0387,3.5602,.097;.3054,3.5296,-2.5694;-1.8046,4.5802,-1.7767;-3.3415,-3.8821,.2064; 0.000000 8.731453 0.000000 2.999599 6.258946 0.000000 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4.208782 4.115087 2.785355 3.892162 4.631634 5.225377 5.450211 4.694154 5.876341 5.008891 2.408111 4.122380 4.280573 0.000000 3.637835 6.974970 4.071402 2.065402 3.806165 2.802811 3.530019 2.620016 2.158973 4.844043 3.456479 3.001456 3.145070 1.084262 3.359546 5.822577 4.720556 3.781172 3.893784 5.737580 4.173379 3.242968 5.307364 2.781062 3.515522 4.637824 0.000000 4.137019 6.772615 2.595060 3.806442 2.061624 2.779183 3.397467 4.166477 2.160351 4.203608 3.914816 4.671409 5.324868 3.360570 1.083624 5.236529 5.009007 6.060127 6.580788 5.547837 6.895203 3.241670 4.373519 3.873187 5.427988 2.199632 4.290415 0.000000 7.606399 2.597756 4.799528 7.935356 7.565176 4.701539 3.420586 5.332735 5.880001 2.165252 3.874533 6.618269 5.029400 6.809251 6.378485 1.082894 3.401547 7.452538 6.077496 2.144712 7.218649 8.203105 2.482381 4.955676 4.215852 4.493369 6.833217 6.036241 0.000000 7.752928 2.597084 5.779307 5.755903 6.042119 4.738864 3.417792 5.493927 4.903641 3.871842 2.165686 6.825200 5.212317 5.106201 5.421343 3.401705 1.082782 7.720600 6.327971 2.143450 7.507415 6.144936 4.953726 2.468892 4.327145 5.594010 5.118659 5.683032 4.282997 0.000000 2.774690 9.698388 4.962893 5.852348 6.891208 4.730560 5.971391 3.419143 5.124540 6.583387 6.788414 2.144607 3.853214 4.982368 6.159930 7.823304 7.997087 1.082610 3.389820 8.425065 2.154003 6.695412 6.288735 6.686462 4.934102 5.924732 4.483606 6.631837 8.455598 8.738707 0.000000 5.621862 6.938603 5.530091 6.714220 7.999136 4.704439 4.803602 3.415620 5.658366 5.046224 5.221574 3.854313 2.145874 5.529126 7.019689 5.667178 5.821237 3.390825 1.083485 6.004721 2.153303 7.798465 5.126938 5.446186 2.447754 6.276316 4.653321 7.466001 6.186200 6.436352 4.293603 0.000000 4.830691 9.142717 6.004609 6.937710 8.306237 5.455652 6.188182 3.913775 6.167150 6.602121 6.822777 3.389749 3.397357 5.909908 7.455191 7.552959 7.745556 2.145558 2.157092 8.051319 1.083594 8.015309 6.429714 6.846850 4.280690 6.929859 5.069970 7.957001 8.092067 8.409225 2.477335 2.496053 0.000000 5.491519 9.033454 5.953240 2.063858 2.064306 5.300612 5.988095 6.029812 3.764537 7.297220 5.685249 6.143886 6.999928 3.245833 3.246036 8.181022 6.772090 7.174388 7.922295 7.921160 8.005022 1.084027 7.778435 4.820443 7.234648 6.021417 4.119564 4.116618 9.200091 6.888402 7.508384 8.749363 8.882769 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2121,-.2551,1.0525;-5.5262,-.2221,-.2988;.3011,-.0059,2.0414;1.6987,2.5505,-1.7583;1.1759,3.6758,.2777;.0682,.0561,.621;-1.4507,.0192,.359;.785,-1.1786,.0384;.6663,1.3464,.04;-2.2718,-.7172,1.2226;-2.0349,.6638,-.7354;2.1645,-1.3989,.198;.079,-2.1347,-.7008;1.1966,1.4192,-1.2454;.6773,2.5332,.7665;-3.6453,-.8025,1.0111;-3.4076,.5858,-.9664;2.7976,-2.5205,-.3305;.6988,-3.2592,-1.2404;-4.1808,-.1456,-.0834;2.0621,-3.4571,-1.0513;1.6649,3.6223,-.9641;-1.8386,-1.2382,2.0662;-1.4327,1.2351,-1.4288;-.9808,-1.9969,-.8637;-.3214,.5838,2.4872;1.2223,.5448,-1.886;.2826,2.5753,1.7748;-4.2866,-1.3678,1.6758;-3.8672,1.0847,-1.8104;3.8616,-2.6539,-.1815;.1128,-3.9736,-1.8062;2.5597,-4.3273,-1.4629;2.0743,4.5417,-1.3668; 0.3547091 0.2190995 0.1629771 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= 582 582 582 582 582 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 564 RedAO= T EigKep= 1.04D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 8.10D-07 NBFU= 560 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= 581 581 581 581 581 MxSgAt= 34 MxSgA2= 34. 1 -9.58848165e-01 -1.38552137e+00 -9.57871754e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.011525001 -0.003633600 0.011727038 0.014632193 -0.004310743 -0.006576834 0.003638273 0.004490937 0.016446528 -0.007537268 -0.001067522 -0.009410829 -0.000985685 -0.008883972 0.008292267 -0.000780836 -0.002429217 -0.012741841 0.001189483 -0.000845790 0.000458937 0.001012272 0.001413754 0.000460475 -0.000180682 -0.001676501 0.001252923 0.000880202 0.003197153 0.003547570 -0.004397726 -0.002496882 -0.002492219 0.002979840 0.003241396 -0.005516304 0.004880860 -0.001275309 -0.003014114 0.003149674 0.008376526 -0.005566370 0.007815433 0.003241910 0.005827118 0.004333594 0.001940516 0.002057785 0.000217758 -0.003109550 -0.003824120 -0.003834666 0.003351824 0.000615239 0.002551010 0.001411574 -0.003234284 -0.009981077 0.002992795 0.004274929 -0.001971179 0.003974873 -0.001958250 -0.007954738 -0.008944411 -0.000832247 -0.001401978 0.000315382 0.000502127 -0.000533783 0.000347468 0.000160683 0.000423297 -0.000794730 0.000368889 0.000641517 -0.001301905 0.001586410 0.000728557 0.000640482 0.000224465 0.001002275 0.001832529 -0.000079603 0.001523375 -0.000195169 -0.000554740 0.001267861 -0.000651976 -0.000702852 -0.001003563 -0.000034834 0.000811735 0.000787591 0.000676478 -0.001290624 -0.000629106 0.001309666 -0.000637246 -0.000937779 -0.001103151 -0.000182640 0.016446528 0.004550826 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1400.11097127100 -1400.11097826727 -0.000006996275 -1400.11097822696 0.000000040307 -1400.11097837917 -0.000000152206 -1400.11097838000 -0.000000000829 -1400.11097838102 -0.000000001025 -1400.11097838111 -0.000000000086 -1400.11097838109 0.000000000020 -1400.11097838108 0.000000000013 -1400.11097838 9 1.395142293532e+03 -7.047139958657e+03 2.370986774644e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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) PT74282.300S 2021-11-16T11:05:45.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.232529 -0.203285 -0.265062 -0.101156 -0.157371 -0.002535 0.468804 0.628416 0.687386 -0.333363 -0.447429 -0.161121 -0.329516 -1.045008 -0.197852 -0.283580 -0.017061 0.000074 -0.365914 -0.129086 -0.263996 0.043844 0.164774 0.184600 0.202711 0.283746 0.201965 0.168021 0.174078 0.172664 0.177913 0.165976 0.172045 0.173788 -0.00000 -101.55621 -24.69767 -19.13849 -14.33047 -14.33027 -10.27209 -10.26629 -10.24673 -10.24531 -10.22897 -10.22850 -10.20698 -10.20409 -10.19679 -10.18925 -10.18870 -10.18835 -10.18717 -10.18708 -10.18606 -10.18538 -10.18173 -9.47122 -7.23572 -7.22617 -7.22558 -1.23359 -1.04589 -0.99838 -0.90184 -0.89952 -0.87836 -0.84391 -0.82765 -0.78334 -0.76678 -0.76031 -0.74322 -0.70093 -0.66959 -0.65208 -0.63330 -0.63080 -0.60699 -0.59158 -0.55663 -0.54897 -0.53715 -0.53091 -0.51561 -0.50926 -0.48658 -0.47822 -0.47303 -0.46365 -0.45749 -0.44461 -0.43998 -0.43446 -0.43240 -0.42438 -0.42103 -0.41950 -0.40405 -0.40009 -0.38021 -0.37390 -0.36404 -0.35798 -0.35470 -0.34333 -0.33380 -0.32808 -0.32084 -0.29787 -0.28422 -0.27443 -0.26975 -0.26777 -0.25748 -0.25616 -0.05822 -0.04344 -0.03521 -0.03193 -0.02297 -0.01913 0.00240 0.00363 0.01610 0.01982 0.02261 0.03083 0.03524 0.03585 0.04199 0.04700 0.05115 0.05468 0.05703 0.06431 0.06569 0.07044 0.07830 0.07862 0.08905 0.09090 0.09398 0.09917 0.10127 0.10520 0.10803 0.11168 0.11380 0.11748 0.12150 0.12536 0.12703 0.12854 0.13449 0.13623 0.14281 0.14557 0.14982 0.15143 0.15453 0.15721 0.16274 0.16474 0.16518 0.16825 0.17806 0.18000 0.18320 0.18485 0.18765 0.19035 0.19207 0.19303 0.19561 0.20039 0.20195 0.20528 0.20670 0.20844 0.21210 0.21506 0.21699 0.22206 0.22480 0.22818 0.22954 0.23473 0.23752 0.23858 0.24252 0.24657 0.24919 0.25142 0.25290 0.25399 0.25729 0.26051 0.26173 0.26733 0.27301 0.27508 0.27611 0.28142 0.28587 0.28749 0.28970 0.29357 0.29921 0.30191 0.30515 0.31051 0.31265 0.31526 0.31986 0.32590 0.33216 0.33608 0.33665 0.34071 0.34840 0.35034 0.35973 0.36182 0.36246 0.37218 0.37679 0.37845 0.38206 0.38482 0.38908 0.40150 0.40367 0.41005 0.41652 0.42762 0.43825 0.45034 0.45669 0.47628 0.48656 0.49336 0.50976 0.51712 0.52019 0.52484 0.53041 0.53831 0.54626 0.55700 0.56006 0.56336 0.56357 0.57043 0.57553 0.58686 0.58894 0.58999 0.60211 0.60567 0.61148 0.61412 0.62316 0.62449 0.63052 0.63530 0.64764 0.65076 0.65732 0.65846 0.66413 0.67219 0.68072 0.68204 0.69415 0.69737 0.70125 0.71007 0.71104 0.71614 0.72183 0.72277 0.72626 0.73325 0.73610 0.73845 0.74734 0.75680 0.76245 0.76458 0.77885 0.78277 0.79501 0.80621 0.80656 0.81831 0.82173 0.83573 0.84183 0.85103 0.86122 0.86451 0.87240 0.87506 0.87939 0.88490 0.88991 0.89684 0.90151 0.91095 0.91503 0.91862 0.92490 0.93769 0.94415 0.95315 0.95757 0.96083 0.96681 0.97157 0.97707 0.98220 0.99435 1.00597 1.01296 1.02389 1.02523 1.04719 1.05444 1.05542 1.06157 1.07219 1.07670 1.08566 1.09313 1.10858 1.11501 1.11622 1.12450 1.14434 1.14726 1.15441 1.16824 1.17933 1.18940 1.19819 1.21147 1.21776 1.23913 1.25677 1.26807 1.28909 1.29409 1.30034 1.31333 1.34412 1.34939 1.37676 1.37856 1.38312 1.40638 1.42208 1.43657 1.43935 1.44383 1.45341 1.47921 1.48299 1.50484 1.50705 1.51211 1.51814 1.52867 1.53919 1.55915 1.56536 1.57164 1.57670 1.58363 1.58655 1.58867 1.59799 1.61357 1.61666 1.61913 1.62800 1.63882 1.65371 1.67575 1.68097 1.69100 1.69611 1.71566 1.72454 1.73941 1.74637 1.75574 1.75955 1.77401 1.78155 1.79100 1.80181 1.80625 1.82150 1.83535 1.84363 1.85596 1.87165 1.88232 1.89357 1.90020 1.90672 1.91185 1.92392 1.93758 1.94096 1.95117 1.95893 1.97118 1.98060 1.98634 1.98941 1.99576 2.01541 2.02498 2.03270 2.03895 2.05048 2.06048 2.06850 2.08081 2.10147 2.10390 2.12363 2.13456 2.13743 2.16897 2.17834 2.20463 2.22056 2.23204 2.25873 2.26629 2.29427 2.30497 2.32227 2.32530 2.32728 2.33359 2.34352 2.34694 2.36352 2.37604 2.40507 2.41979 2.42208 2.43641 2.45222 2.45817 2.47494 2.49733 2.52081 2.56174 2.57089 2.61306 2.62045 2.63903 2.64924 2.67090 2.68110 2.69009 2.70065 2.70365 2.71075 2.72751 2.73642 2.73750 2.74657 2.74882 2.76137 2.77453 2.78858 2.79314 2.79792 2.80946 2.81319 2.81904 2.82447 2.83457 2.84473 2.85849 2.86128 2.87504 2.88470 2.89002 2.90321 2.91272 2.92896 2.93427 2.94388 2.94732 2.94963 2.96418 2.99615 3.00533 3.04357 3.05235 3.06603 3.07707 3.10521 3.11688 3.15287 3.17362 3.20468 3.21908 3.23119 3.24906 3.27655 3.33013 3.35479 3.37725 3.41077 3.42333 3.42846 3.44934 3.48017 3.50461 3.55031 3.57238 3.59315 3.62405 3.62695 3.66971 3.67995 3.68525 3.74261 3.77936 3.78124 3.81648 3.84626 3.86869 3.91790 3.93179 3.96078 3.96712 3.99899 4.04088 4.07863 4.10564 4.14846 4.15772 4.17076 4.19339 4.19520 4.32091 4.39861 4.41271 4.50881 4.83980 4.84609 4.86165 4.94688 5.19016 5.27638 5.44906 5.67303 6.32791 6.43708 6.71883 9.85750 23.54734 23.62120 23.77955 23.80649 23.92279 23.93904 23.95259 23.97059 23.97538 24.00635 24.04757 24.07460 24.08604 24.09916 24.11206 24.18015 24.19121 26.00981 26.34990 26.77092 35.62686 35.64964 49.98493 66.79124 215.86490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.248580 -0.212123 -0.280588 -0.098504 -0.150133 -0.111910 0.751238 0.840068 0.431124 -0.328445 -0.800741 -0.216834 -0.341127 -1.010363 -0.176172 -0.161138 0.157101 0.019227 -0.357498 -0.256226 -0.260343 0.037640 0.168933 0.189061 0.204779 0.283012 0.203454 0.170806 0.177654 0.176113 0.181099 0.168582 0.175010 0.178666 -0.00000 -9.59530954e-01 -1.41368241e+00 -2.29696129e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4389 -3.5932 -0.5838 4.3818 -148.5301 -133.0877 -132.2549 -8.4178 -5.6531 5.7571 -10.5725 4.8698 5.7027 -8.4178 -5.6531 5.7571 69.5699 -80.0979 33.1432 -0.7176 -26.0455 9.4680 -45.7563 -5.5026 -28.9398 22.1845 -5360.1078 -3138.6078 -970.2028 -73.5647 -44.1399 -80.8726 4.4461 37.9574 59.2094 -1211.9458 -936.8371 -662.5462 -20.7319 -48.0823 -18.2492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1400.1109784 6.944E-9 5.738E-6 -7.3583382,4.5200045,2.8383337,-3.0697707,7.0026492,-4.6703552 C01 [X(C17H12Cl1F1N2O1)] 1.1605294 1.0304342 -0.7505564 -0.000003314 -0.000006155 0.000002817 0.000001589 0.000003439 -0.000003477 0.000001759 -0.000011874 -0.000008459 -0.000001969 -0.000004879 -0.000004250 0.000005996 0.000000220 -0.000005600 -0.000003809 0.000000137 0.000012187 0.000007058 0.000003881 0.000001738 0.000001170 -0.000000002 0.000001933 0.000001424 0.000001406 -0.000005509 -0.000013678 -0.000004010 0.000002250 0.000006745 -0.000003580 -0.000009408 -0.000002072 -0.000000718 0.000002050 -0.000000559 0.000003934 0.000003817 0.000003984 0.000006007 -0.000002921 -0.000005201 -0.000013500 -0.000005820 0.000007063 -0.000005027 -0.000004906 -0.000007788 0.000004104 -0.000003057 -0.000000384 -0.000000409 0.000008872 -0.000000415 0.000003872 0.000008986 0.000003803 0.000010510 0.000006131 0.000000455 0.000003169 0.000009627 -0.000003381 0.000000543 -0.000020837 0.000000286 -0.000003582 0.000004420 0.000000897 0.000003551 -0.000004449 0.000000018 0.000004234 0.000004644 -0.000000966 -0.000007907 0.000000180 -0.000000385 0.000003189 -0.000002066 -0.000000697 -0.000005010 -0.000005097 -0.000001459 -0.000000127 0.000003938 0.000002145 0.000006721 -0.000005784 -0.000000432 -0.000001489 0.000008658 0.000000525 0.000007086 0.000010023 0.000000772 0.000004466 0.000012228 0.000000822 -0.000002199 -0.000012859 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6393,1.3355,1.682;5.0946,-1.3909,-1.6254;.288,.4157,1.9959;-2.6892,-2.1706,-.7194;-1.8926,-3.0826,1.3346;.0881,.0793,.6094;1.4348,-.3582,-.0005;-.4519,1.3663,-.0462;-.9367,-1.0579,.4807;2.6161,.233,.4655;1.5162,-1.298,-1.0324;-1.6373,1.9924,.378;.2208,1.9601,-1.1202;-1.8105,-1.1666,-.5979;-1.0213,-2.0705,1.4314;3.8534,-.1098,-.0733;2.7455,-1.6503,-1.5879;-2.1109,3.1565,-.221;-.2428,3.1216,-1.7335;3.8867,-1.0473,-1.0913;-1.4101,3.7262,-1.2803;-2.6859,-3.077,.26;2.5749,.9754,1.2516;.6254,-1.77,-1.4241;1.1275,1.503,-1.4911;.8538,-.2541,2.4026;-1.8094,-.4266,-1.3904;-.379,-2.0731,2.3042;4.771,.3413,.2834;2.8164,-2.3793,-2.3854;-3.0265,3.6086,.1387;.3105,3.5465,-2.5625;-1.7839,4.6309,-1.745;-3.3974,-3.8905,.1751; Gaussian 16 GINC-FLEROVIO PAULAPLA Optimization nuarimol CONF16 water EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6393,1.3355,1.682;5.0946,-1.3909,-1.6254;.288,.4157,1.9959;-2.6892,-2.1706,-.7194;-1.8926,-3.0826,1.3346;.0881,.0793,.6094;1.4348,-.3582,-.0005;-.4519,1.3663,-.0462;-.9367,-1.0579,.4807;2.6161,.233,.4655;1.5162,-1.298,-1.0324;-1.6373,1.9924,.378;.2208,1.9601,-1.1202;-1.8105,-1.1666,-.5979;-1.0213,-2.0705,1.4314;3.8534,-.1098,-.0733;2.7455,-1.6503,-1.5879;-2.1109,3.1565,-.221;-.2428,3.1216,-1.7335;3.8867,-1.0473,-1.0913;-1.4101,3.7262,-1.2803;-2.6859,-3.077,.26;2.5749,.9754,1.2516;.6254,-1.77,-1.4241;1.1275,1.503,-1.4911;.8538,-.2541,2.4026;-1.8094,-.4266,-1.3904;-.379,-2.0731,2.3042;4.771,.3413,.2834;2.8164,-2.3793,-2.3854;-3.0265,3.6086,.1387;.3105,3.5465,-2.5625;-1.7839,4.6309,-1.745;-3.3974,-3.8905,.1751; Optimization nuarimol CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/nuarimol/water/CONF16/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 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7708 1.3647 1.4407 0.9665 1.3398 1.3345 1.339 1.3357 1.5417 1.542 1.5363 1.4008 1.3981 1.4061 1.3996 1.3923 1.3916 1.3923 1.0821 1.3942 1.0815 1.3922 1.3928 1.081 1.0843 1.0836 1.3843 1.0829 1.3829 1.0828 1.392 1.0826 1.3905 1.0835 1.0836 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.9279 116.1565 116.2014 109.0121 105.2408 110.2458 111.9979 109.8434 110.4032 119.0327 122.2516 118.6883 122.5898 120.8004 116.604 122.7722 121.463 115.7443 121.1198 119.9401 118.9381 121.0178 120.8447 118.1373 122.2766 115.754 121.9577 122.1197 119.1442 118.7356 122.7062 116.4741 120.8196 122.6909 116.2384 121.0691 118.2054 121.5331 120.261 118.3142 121.4182 120.2671 119.8914 119.6023 120.5054 119.901 119.6016 120.4974 118.6576 118.6901 122.6523 119.5179 119.6312 120.8498 126.4966 116.7797 116.7237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D84 D85 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 33 -43.6423 -163.9408 77.0061 -0.0188 -179.9417 -0.4301 179.6237 0.3101 179.8543 0.2878 -179.766 -32.9339 148.9932 83.1109 -94.962 -153.8289 28.0983 -58.9823 121.9211 -177.2911 3.6123 59.9657 -119.131 147.2564 -34.4581 -92.595 85.6905 31.3989 -150.3156 -178.6877 0.8033 -0.5456 178.9454 178.381 -1.4258 0.3018 -179.505 -1.4808 179.8142 177.6514 -1.0536 179.9428 0.2106 0.7941 -178.9381 178.9126 -1.1677 0.5362 -179.5441 -179.0893 1.388 -0.6898 179.7875 0.4 -179.8547 -179.0959 0.6493 0.0758 179.8352 179.8877 -0.3529 -178.2156 1.4369 0.5688 -179.7787 -0.0502 -179.9871 179.6831 -0.2538 -179.946 -0.005 0.3054 -179.7536 179.7112 -0.2298 -0.051 -179.992 0.2222 179.8481 -179.4271 0.1987 -0.4759 179.9029 179.4605 -0.1607 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00057 0.00425 0.00616 0.01087 0.01295 0.01382 0.01523 0.01731 0.01741 0.01751 0.01769 0.01901 0.02067 0.02159 0.02178 0.02198 0.02486 0.02526 0.02552 0.02683 0.02738 0.02880 0.02951 0.03085 0.03295 0.03800 0.04019 0.04222 0.05983 0.06677 0.08465 0.09259 0.10398 0.10857 0.10951 0.11737 0.11799 0.12127 0.12399 0.12542 0.12607 0.13846 0.13992 0.14842 0.15940 0.17158 0.17918 0.18236 0.18540 0.18937 0.19239 0.19605 0.20318 0.21081 0.21587 0.22506 0.23405 0.24035 0.24661 0.25027 0.27090 0.27642 0.28395 0.29781 0.30136 0.33017 0.34190 0.35443 0.35721 0.35817 0.35866 0.35933 0.36018 0.36094 0.36206 0.36409 0.36442 0.36633 0.37519 0.39201 0.41428 0.43316 0.43460 0.43837 0.44937 0.45178 0.46214 0.46909 0.47231 0.49826 0.50113 0.51064 0.51183 0.51449 0.53363 0.56521 Angle between quadratic step and forces= 80.91 degrees. 1 2 0.00029363 0.00000005 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 3.34638 2.57891 2.72257 1.82636 2.53185 2.52179 2.53043 2.52406 2.91340 2.91391 2.90311 2.64715 2.64199 2.65711 2.64483 2.63115 2.62969 2.63112 2.04479 2.63471 2.04383 2.63089 2.63205 2.04283 2.04896 2.04775 2.61594 2.04637 2.61335 2.04616 2.63053 2.04584 2.62771 2.04749 2.04770 2.04851 1.90115 2.02731 2.02810 1.90262 1.83680 1.92415 1.95473 1.91713 1.92690 2.07751 2.13369 2.07150 2.13960 2.10837 2.03512 2.14278 2.11993 2.02012 2.11394 2.09335 2.07586 2.11216 2.10914 2.06188 2.13413 2.02029 2.12856 2.13139 2.07946 2.07233 2.14163 2.03286 2.10870 2.14136 2.02874 2.11305 2.06307 2.12115 2.09895 2.06497 2.11915 2.09906 2.09250 2.08745 2.10322 2.09267 2.08744 2.10308 2.07097 2.07153 2.14069 2.08598 2.08796 2.10923 2.20778 2.03819 2.03721 -0.76170 -2.86131 1.34401 -0.00033 -3.14058 -0.00751 3.13503 0.00541 3.13905 0.00502 -3.13751 -0.57481 2.60042 1.45056 -1.65740 -2.68482 0.49041 -1.02943 2.12792 -3.09431 0.06305 1.04660 -2.07923 2.57011 -0.60141 -1.61609 1.49558 0.54801 -2.62350 -3.11869 0.01402 -0.00952 3.12319 3.11334 -0.02489 0.00527 -3.13295 -0.02584 3.13835 3.10060 -0.01839 3.14059 0.00368 0.01386 -3.12306 3.12261 -0.02038 0.00936 -3.13364 -3.12570 0.02422 -0.01204 3.13788 0.00698 -3.13906 -3.12581 0.01133 0.00132 3.13872 3.13963 -0.00616 -3.11045 0.02508 0.00993 -3.13773 -0.00088 -3.14137 3.13606 -0.00443 -3.14065 -0.00009 0.00533 -3.13729 3.13655 -0.00401 -0.00089 -3.14145 0.00388 3.13894 -3.13159 0.00347 -0.00831 3.13990 3.13218 -0.00281 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00005 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00006 0.00004 -0.00001 -0.00003 -0.00006 -0.00004 -0.00038 -0.00046 -0.00036 -0.00044 -0.00038 -0.00046 0.00005 0.00011 0.00008 0.00014 0.00007 0.00013 0.00012 0.00013 0.00008 0.00009 0.00009 0.00009 -0.00004 -0.00004 0.00003 0.00004 0.00004 0.00002 -0.00003 -0.00006 -0.00002 -0.00002 -0.00009 -0.00008 -0.00001 -0.00001 0.00005 0.00005 -0.00007 -0.00007 -0.00007 -0.00007 0.00007 0.00009 0.00007 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00005 0.00004 0.00004 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00004 0.00002 0.00001 0.00002 -0.00003 -0.00005 0.00005 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00003 0.00003 0.00003 0.00001 0.00001 0.00006 0.00004 -0.00001 -0.00003 -0.00006 -0.00004 -0.00038 -0.00046 -0.00036 -0.00044 -0.00038 -0.00046 0.00005 0.00011 0.00008 0.00014 0.00007 0.00013 0.00012 0.00013 0.00008 0.00009 0.00009 0.00009 -0.00004 -0.00004 0.00003 0.00004 0.00004 0.00002 -0.00003 -0.00006 -0.00002 -0.00002 -0.00009 -0.00008 -0.00001 -0.00001 0.00005 0.00005 -0.00007 -0.00007 -0.00007 -0.00007 0.00007 0.00009 0.00007 0.00009 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00000 0.00003 0.00003 0.00005 0.00004 0.00004 0.00003 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00003 -0.00003 -0.00002 3.34640 2.57892 2.72254 1.82636 2.53187 2.52178 2.53041 2.52408 2.91341 2.91392 2.90309 2.64714 2.64201 2.65712 2.64483 2.63114 2.62970 2.63114 2.04480 2.63470 2.04383 2.63088 2.63205 2.04283 2.04896 2.04776 2.61592 2.04637 2.61336 2.04616 2.63053 2.04584 2.62771 2.04749 2.04770 2.04851 1.90115 2.02732 2.02810 1.90257 1.83684 1.92417 1.95474 1.91715 1.92687 2.07746 2.13374 2.07150 2.13959 2.10837 2.03512 2.14277 2.11994 2.02012 2.11395 2.09335 2.07585 2.11215 2.10913 2.06190 2.13413 2.02029 2.12857 2.13139 2.07945 2.07233 2.14162 2.03285 2.10871 2.14136 2.02876 2.11304 2.06306 2.12114 2.09897 2.06498 2.11915 2.09904 2.09250 2.08745 2.10322 2.09267 2.08744 2.10307 2.07098 2.07152 2.14069 2.08598 2.08796 2.10922 2.20778 2.03820 2.03720 -0.76167 -2.86128 1.34404 -0.00032 -3.14056 -0.00745 3.13507 0.00540 3.13902 0.00496 -3.13755 -0.57519 2.59997 1.45020 -1.65784 -2.68520 0.48995 -1.02939 2.12803 -3.09423 0.06319 1.04667 -2.07909 2.57023 -0.60128 -1.61600 1.49567 0.54810 -2.62341 -3.11873 0.01398 -0.00949 3.12322 3.11338 -0.02487 0.00524 -3.13301 -0.02587 3.13833 3.10052 -0.01847 3.14059 0.00367 0.01391 -3.12301 3.12255 -0.02045 0.00929 -3.13371 -3.12563 0.02431 -0.01197 3.13798 0.00697 -3.13907 -3.12583 0.01132 0.00133 3.13871 3.13966 -0.00613 -3.11040 0.02512 0.00997 -3.13770 -0.00087 -3.14137 3.13607 -0.00443 -3.14066 -0.00010 0.00532 -3.13730 3.13656 -0.00399 -0.00087 -3.14143 0.00390 3.13895 -3.13157 0.00349 -0.00835 3.13987 3.13214 -0.00283 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001240 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.331445e-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 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 19 21 22 12 20 6 26 14 22 15 22 7 8 9 10 11 12 13 14 15 16 23 17 24 18 19 25 27 28 20 29 20 30 21 31 21 32 33 34 1.7708 1.3647 1.4407 0.9665 1.3398 1.3345 1.339 1.3357 1.5417 1.542 1.5363 1.4008 1.3981 1.4061 1.3996 1.3923 1.3916 1.3923 1.0821 1.3942 1.0815 1.3922 1.3928 1.081 1.0843 1.0836 1.3843 1.0829 1.3829 1.0828 1.392 1.0826 1.3905 1.0835 1.0836 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 15 3 3 3 7 7 8 6 6 10 6 6 12 6 6 14 7 7 16 7 7 17 1 1 8 8 8 19 4 4 9 5 5 9 10 10 20 11 11 20 12 12 21 13 13 21 2 2 16 18 18 19 4 4 5 3 4 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 26 22 22 7 8 9 8 9 9 10 11 11 12 13 13 14 15 15 16 23 23 17 24 24 8 18 18 19 25 25 9 27 27 9 28 28 20 29 29 20 30 30 21 31 31 21 32 32 16 17 17 19 33 33 5 34 34 108.9279 116.1565 116.2014 109.0121 105.2408 110.2458 111.9979 109.8434 110.4032 119.0327 122.2516 118.6883 122.5898 120.8004 116.604 122.7722 121.463 115.7443 121.1198 119.9401 118.9381 121.0178 120.8447 118.1373 122.2766 115.754 121.9577 122.1197 119.1442 118.7356 122.7062 116.4741 120.8196 122.6909 116.2384 121.0691 118.2054 121.5331 120.261 118.3142 121.4182 120.2671 119.8914 119.6023 120.5054 119.901 119.6016 120.4974 118.6576 118.6901 122.6523 119.5179 119.6312 120.8498 126.4966 116.7797 116.7237 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D83 D84 26 26 26 22 22 14 14 22 22 15 15 3 3 8 8 9 9 3 3 7 7 9 9 3 3 7 7 8 8 6 6 11 11 6 6 10 10 6 6 13 13 6 6 12 12 6 6 15 15 6 6 14 14 7 7 23 23 7 7 24 24 1 1 8 8 8 8 25 25 10 10 29 29 11 11 30 30 12 12 31 31 13 13 32 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 6 6 6 14 14 22 22 15 15 22 22 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 7 8 9 9 27 5 34 9 28 4 34 10 11 10 11 10 11 12 13 12 13 12 13 14 15 14 15 14 15 16 23 16 23 17 24 17 24 1 18 1 18 19 25 19 25 4 27 4 27 5 28 5 28 20 29 20 29 20 30 20 30 21 31 21 31 21 32 21 32 2 17 2 17 2 16 2 16 19 33 19 33 18 33 18 -43.6423 -163.9408 77.0061 -0.0188 -179.9417 -0.4301 179.6237 0.3101 179.8543 0.2878 -179.766 -32.9339 148.9932 83.1109 -94.962 -153.8289 28.0983 -58.9823 121.9211 -177.2911 3.6123 59.9657 -119.131 147.2564 -34.4581 -92.595 85.6905 31.3989 -150.3156 -178.6877 0.8033 -0.5456 178.9454 178.381 -1.4258 0.3018 -179.505 -1.4808 179.8142 177.6514 -1.0536 179.9428 0.2106 0.7941 -178.9381 178.9126 -1.1677 0.5362 -179.5441 -179.0893 1.388 -0.6898 179.7875 0.4 -179.8547 -179.0959 0.6493 0.0758 179.8352 179.8877 -0.3529 -178.2156 1.4369 0.5688 -179.7787 -0.0502 -179.9871 179.6831 -0.2538 -179.946 -0.005 0.3054 -179.7536 179.7112 -0.2298 -0.051 -179.992 0.2222 179.8481 -179.4271 0.1987 -0.4759 179.9029 179.4605 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.9350263689 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412566581 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.842250 0.000000 3.084463 6.283381 0.000000 4.249996 7.875059 4.788139 0.000000 4.494243 7.774620 4.175036 2.384353 0.000000 3.188617 5.676334 1.440722 3.813322 3.800922 0.000000 4.722012 4.135362 2.428929 4.561662 4.502926 1.541703 0.000000 2.787865 6.392170 2.370940 4.238956 4.875966 1.541975 2.556453 0.000000 3.173434 6.397099 2.442867 2.397837 2.396320 1.536258 2.518905 2.527740 0.000000 5.505931 3.626467 2.792106 5.943726 5.663688 2.536791 1.400813 3.310459 3.780110 0.000000 5.618870 3.628384 3.689976 4.306387 4.517447 2.575252 1.398084 3.456124 2.892000 2.407739 0.000000 1.770831 7.796070 2.968251 4.431891 5.170676 2.586575 3.886644 1.406082 3.131422 4.603801 4.770818 0.000000 4.052534 5.936173 3.478556 5.068749 5.993507 2.558644 2.846404 1.399585 3.607134 3.351873 3.507331 2.387147 0.000000 3.485057 6.984692 3.692623 1.339799 2.722582 2.571847 3.397318 2.926719 1.392345 4.762803 3.357498 3.310833 3.765017 0.000000 3.779124 6.870960 2.866023 2.723660 1.339045 2.555036 3.318814 3.784067 1.391570 4.412459 3.620213 4.242201 4.929496 2.357596 0.000000 6.879336 2.364458 4.155705 6.889867 6.620936 3.831365 2.432468 4.551399 4.914356 1.392329 2.791790 5.896661 4.309999 5.785443 5.465457 0.000000 6.971631 2.363674 4.811588 5.528211 5.666072 3.857648 2.430520 4.658381 4.264787 2.789204 1.394230 6.028536 4.430375 4.687313 4.845769 2.427863 0.000000 2.686357 8.635398 4.263983 5.381554 6.433808 3.872217 4.997316 2.446946 4.430840 5.600273 5.801463 1.392205 2.770711 4.349869 5.589209 6.801697 6.968403 0.000000 4.538580 6.990117 4.638115 5.917817 7.115247 3.854059 4.233918 2.443707 4.780381 4.620922 4.808170 2.770944 1.392820 4.704817 6.130281 5.475082 5.632254 2.403877 0.000000 7.480459 1.364702 4.962016 6.681496 6.589974 4.311693 2.770667 5.073555 5.073070 2.382596 2.384407 6.474005 4.741700 5.719698 5.612414 1.384295 1.382925 7.375624 5.902891 0.000000 4.000146 8.283397 4.957478 6.059920 7.309557 4.372065 5.139361 2.830217 5.119811 5.609001 5.819564 2.409886 2.409246 4.956286 6.411389 6.623885 6.802251 1.392016 1.390526 7.132839 0.000000 4.636233 8.181354 4.904784 1.334476 1.335675 4.216597 4.943664 4.982738 2.680525 6.253801 4.742686 5.178065 5.977221 2.269849 2.270779 7.188772 5.911909 6.278419 6.954510 7.010349 7.091062 0.000000 5.244351 4.497192 2.469270 6.441537 6.036013 2.720235 2.155491 3.316418 4.130397 1.082058 3.391987 4.420434 3.483801 5.219227 4.716195 2.137147 3.871152 5.374244 4.632073 3.361669 5.464215 6.714298 0.000000 5.472753 4.489735 4.072849 3.412324 3.959022 2.800708 2.162158 3.591116 2.564283 3.397847 1.081549 4.745901 3.764339 2.642036 3.310017 3.873086 2.129757 5.762441 4.977682 3.356898 5.862790 3.938230 4.300826 0.000000 4.928035 4.912263 3.747858 5.353337 6.175222 2.742125 2.404215 2.145018 3.834975 2.767155 2.864819 3.373031 1.081018 4.068908 5.091990 3.470098 3.545523 3.851562 2.134549 3.778442 3.380314 6.211685 3.145725 3.311978 0.000000 3.904828 5.958331 0.966467 5.096356 4.084595 1.978149 2.474542 3.213560 2.746956 2.663781 3.650704 3.918042 4.208782 4.115087 2.785355 3.892162 4.631634 5.225377 5.450211 4.694154 5.876341 5.008891 2.408111 4.122380 4.280573 0.000000 3.637835 6.974970 4.071402 2.065402 3.806165 2.802811 3.530019 2.620016 2.158973 4.844043 3.456479 3.001456 3.145070 1.084262 3.359546 5.822577 4.720556 3.781172 3.893784 5.737580 4.173379 3.242968 5.307364 2.781062 3.515522 4.637824 0.000000 4.137019 6.772615 2.595060 3.806442 2.061624 2.779183 3.397467 4.166477 2.160351 4.203608 3.914816 4.671409 5.324868 3.360570 1.083624 5.236529 5.009007 6.060127 6.580788 5.547837 6.895203 3.241670 4.373519 3.873187 5.427988 2.199632 4.290415 0.000000 7.606399 2.597756 4.799528 7.935356 7.565176 4.701539 3.420586 5.332735 5.880001 2.165252 3.874533 6.618269 5.029400 6.809251 6.378485 1.082894 3.401547 7.452538 6.077496 2.144712 7.218649 8.203105 2.482381 4.955676 4.215852 4.493369 6.833217 6.036241 0.000000 7.752928 2.597084 5.779307 5.755903 6.042119 4.738864 3.417792 5.493927 4.903641 3.871842 2.165686 6.825200 5.212317 5.106201 5.421343 3.401705 1.082782 7.720600 6.327971 2.143450 7.507415 6.144936 4.953726 2.468892 4.327145 5.594010 5.118659 5.683032 4.282997 0.000000 2.774690 9.698388 4.962893 5.852348 6.891208 4.730560 5.971391 3.419143 5.124540 6.583387 6.788414 2.144607 3.853214 4.982368 6.159930 7.823304 7.997087 1.082610 3.389820 8.425065 2.154003 6.695412 6.288735 6.686462 4.934102 5.924732 4.483606 6.631837 8.455598 8.738707 0.000000 5.621862 6.938603 5.530091 6.714220 7.999136 4.704439 4.803602 3.415620 5.658366 5.046224 5.221574 3.854313 2.145874 5.529126 7.019689 5.667178 5.821237 3.390825 1.083485 6.004721 2.153303 7.798465 5.126938 5.446186 2.447754 6.276316 4.653321 7.466001 6.186200 6.436352 4.293603 0.000000 4.830691 9.142717 6.004609 6.937710 8.306237 5.455652 6.188182 3.913775 6.167150 6.602121 6.822777 3.389749 3.397357 5.909908 7.455191 7.552959 7.745556 2.145558 2.157092 8.051319 1.083594 8.015309 6.429714 6.846850 4.280690 6.929859 5.069970 7.957001 8.092067 8.409225 2.477335 2.496053 0.000000 5.491519 9.033454 5.953240 2.063858 2.064306 5.300612 5.988095 6.029812 3.764537 7.297220 5.685249 6.143886 6.999928 3.245833 3.246036 8.181022 6.772090 7.174388 7.922295 7.921160 8.005022 1.084027 7.778435 4.820443 7.234648 6.021417 4.119564 4.116618 9.200091 6.888402 7.508384 8.749363 8.882769 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2121,-.2551,1.0525;-5.5262,-.2221,-.2988;.3011,-.0059,2.0414;1.6987,2.5505,-1.7583;1.1759,3.6758,.2777;.0682,.0561,.621;-1.4507,.0192,.359;.785,-1.1786,.0384;.6663,1.3464,.04;-2.2718,-.7172,1.2226;-2.0349,.6638,-.7354;2.1645,-1.3989,.198;.079,-2.1347,-.7008;1.1966,1.4192,-1.2454;.6773,2.5332,.7665;-3.6453,-.8025,1.0111;-3.4076,.5858,-.9664;2.7976,-2.5205,-.3305;.6988,-3.2592,-1.2404;-4.1808,-.1456,-.0834;2.0621,-3.4571,-1.0513;1.6649,3.6223,-.9641;-1.8386,-1.2382,2.0662;-1.4327,1.2351,-1.4288;-.9808,-1.9969,-.8637;-.3214,.5838,2.4872;1.2223,.5448,-1.886;.2826,2.5753,1.7748;-4.2866,-1.3678,1.6758;-3.8672,1.0847,-1.8104;3.8616,-2.6539,-.1815;.1128,-3.9736,-1.8062;2.5597,-4.3273,-1.4629;2.0743,4.5417,-1.3668; 0.3547091 0.2190995 0.1629771 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= 564 RedAO= T EigKep= 1.04D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 8.10D-07 NBFU= 560 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= 581 581 581 581 581 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.11097838115 -1400.11097838 1 1.395142293418e+03 -7.047139958325e+03 2.370986774426e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10490 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 830000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.64D+02 5.94D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 4.62D+01 1.08D+00. 102 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.69D-01 6.44D-02. 102 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 2.07D-03 5.81D-03. 102 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 5.44D-06 1.96D-04. 102 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.71D-09 6.48D-06. 51 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.67D-11 4.59D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.80D-14 2.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.649 20.108 331.449 1.138 9.340 291.981 368.724 22.801 349.924 3.546 11.789 327.671 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49883.800S 2021-11-16T11:57:52.000 -101.55621 -24.69767 -19.13849 -14.33047 -14.33027 -10.27209 -10.26629 -10.24673 -10.24531 -10.22897 -10.22850 -10.20698 -10.20409 -10.19679 -10.18925 -10.18870 -10.18835 -10.18717 -10.18708 -10.18606 -10.18538 -10.18173 -9.47122 -7.23572 -7.22617 -7.22558 -1.23359 -1.04589 -0.99838 -0.90184 -0.89952 -0.87836 -0.84391 -0.82765 -0.78334 -0.76678 -0.76031 -0.74322 -0.70093 -0.66959 -0.65208 -0.63330 -0.63080 -0.60699 -0.59158 -0.55663 -0.54897 -0.53715 -0.53091 -0.51561 -0.50926 -0.48658 -0.47822 -0.47303 -0.46365 -0.45749 -0.44461 -0.43998 -0.43446 -0.43240 -0.42438 -0.42103 -0.41950 -0.40405 -0.40009 -0.38021 -0.37390 -0.36404 -0.35798 -0.35470 -0.34333 -0.33380 -0.32808 -0.32084 -0.29787 -0.28422 -0.27443 -0.26975 -0.26777 -0.25748 -0.25616 -0.05822 -0.04344 -0.03521 -0.03193 -0.02297 -0.01913 0.00240 0.00363 0.01610 0.01982 0.02261 0.03083 0.03524 0.03585 0.04199 0.04700 0.05115 0.05468 0.05703 0.06431 0.06569 0.07044 0.07830 0.07862 0.08905 0.09090 0.09398 0.09917 0.10127 0.10520 0.10803 0.11168 0.11380 0.11748 0.12150 0.12536 0.12703 0.12854 0.13449 0.13623 0.14281 0.14557 0.14982 0.15143 0.15453 0.15721 0.16274 0.16474 0.16518 0.16825 0.17806 0.18000 0.18320 0.18485 0.18765 0.19035 0.19207 0.19303 0.19561 0.20039 0.20195 0.20528 0.20670 0.20844 0.21210 0.21506 0.21699 0.22206 0.22480 0.22818 0.22954 0.23473 0.23752 0.23858 0.24252 0.24657 0.24919 0.25142 0.25290 0.25399 0.25729 0.26051 0.26173 0.26733 0.27301 0.27508 0.27611 0.28142 0.28587 0.28749 0.28970 0.29357 0.29921 0.30191 0.30515 0.31051 0.31265 0.31526 0.31986 0.32590 0.33216 0.33608 0.33665 0.34071 0.34840 0.35034 0.35973 0.36182 0.36246 0.37218 0.37679 0.37845 0.38206 0.38482 0.38908 0.40150 0.40367 0.41005 0.41652 0.42762 0.43825 0.45034 0.45669 0.47628 0.48656 0.49336 0.50976 0.51712 0.52019 0.52484 0.53041 0.53831 0.54626 0.55700 0.56006 0.56336 0.56357 0.57043 0.57553 0.58686 0.58894 0.58999 0.60211 0.60567 0.61148 0.61412 0.62316 0.62449 0.63052 0.63530 0.64764 0.65076 0.65732 0.65846 0.66413 0.67219 0.68072 0.68204 0.69415 0.69737 0.70125 0.71007 0.71104 0.71614 0.72183 0.72277 0.72626 0.73325 0.73610 0.73845 0.74734 0.75680 0.76245 0.76458 0.77885 0.78277 0.79501 0.80621 0.80656 0.81831 0.82173 0.83573 0.84183 0.85103 0.86122 0.86451 0.87240 0.87506 0.87939 0.88490 0.88991 0.89684 0.90151 0.91095 0.91503 0.91862 0.92490 0.93769 0.94415 0.95315 0.95757 0.96083 0.96681 0.97157 0.97707 0.98220 0.99435 1.00597 1.01296 1.02389 1.02523 1.04719 1.05444 1.05542 1.06157 1.07219 1.07670 1.08566 1.09313 1.10858 1.11501 1.11622 1.12450 1.14434 1.14726 1.15441 1.16824 1.17933 1.18940 1.19819 1.21147 1.21776 1.23913 1.25677 1.26807 1.28909 1.29409 1.30034 1.31333 1.34412 1.34939 1.37676 1.37856 1.38312 1.40638 1.42208 1.43657 1.43935 1.44383 1.45341 1.47921 1.48299 1.50484 1.50705 1.51211 1.51814 1.52867 1.53919 1.55915 1.56536 1.57164 1.57670 1.58363 1.58655 1.58867 1.59799 1.61357 1.61666 1.61913 1.62800 1.63882 1.65371 1.67575 1.68097 1.69100 1.69611 1.71566 1.72454 1.73941 1.74637 1.75574 1.75955 1.77401 1.78155 1.79100 1.80181 1.80625 1.82150 1.83535 1.84363 1.85596 1.87165 1.88232 1.89357 1.90020 1.90672 1.91185 1.92392 1.93758 1.94096 1.95117 1.95893 1.97118 1.98060 1.98634 1.98941 1.99576 2.01541 2.02498 2.03270 2.03895 2.05048 2.06048 2.06850 2.08081 2.10147 2.10390 2.12363 2.13456 2.13743 2.16897 2.17834 2.20463 2.22056 2.23204 2.25873 2.26629 2.29427 2.30497 2.32227 2.32530 2.32728 2.33359 2.34352 2.34694 2.36352 2.37604 2.40507 2.41979 2.42208 2.43641 2.45222 2.45817 2.47494 2.49733 2.52081 2.56174 2.57089 2.61306 2.62045 2.63903 2.64924 2.67090 2.68110 2.69009 2.70065 2.70365 2.71075 2.72751 2.73642 2.73750 2.74657 2.74882 2.76137 2.77453 2.78858 2.79314 2.79792 2.80946 2.81319 2.81904 2.82447 2.83457 2.84473 2.85849 2.86128 2.87504 2.88470 2.89002 2.90321 2.91272 2.92896 2.93427 2.94388 2.94732 2.94963 2.96418 2.99615 3.00533 3.04357 3.05235 3.06603 3.07707 3.10521 3.11688 3.15287 3.17362 3.20468 3.21908 3.23119 3.24906 3.27655 3.33013 3.35479 3.37725 3.41077 3.42333 3.42846 3.44934 3.48017 3.50461 3.55031 3.57238 3.59315 3.62405 3.62695 3.66971 3.67995 3.68525 3.74261 3.77936 3.78124 3.81648 3.84626 3.86869 3.91790 3.93179 3.96078 3.96712 3.99899 4.04088 4.07863 4.10564 4.14846 4.15772 4.17076 4.19339 4.19520 4.32091 4.39861 4.41271 4.50881 4.83980 4.84609 4.86165 4.94688 5.19016 5.27638 5.44906 5.67303 6.32791 6.43708 6.71883 9.85750 23.54734 23.62120 23.77955 23.80649 23.92279 23.93904 23.95259 23.97059 23.97538 24.00635 24.04757 24.07460 24.08604 24.09916 24.11206 24.18015 24.19121 26.00981 26.34990 26.77092 35.62686 35.64964 49.98493 66.79124 215.86490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.248580 -0.212123 -0.280588 -0.098504 -0.150133 -0.111910 0.751238 0.840069 0.431124 -0.328445 -0.800741 -0.216834 -0.341127 -1.010363 -0.176172 -0.161138 0.157101 0.019227 -0.357498 -0.256226 -0.260343 0.037640 0.168933 0.189061 0.204779 0.283012 0.203454 0.170806 0.177654 0.176113 0.181099 0.168582 0.175010 0.178666 -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 N N C C C C C C C C C C C C C C C C C 0.248580 -0.212123 0.002424 -0.098504 -0.150133 -0.111910 0.751238 0.840069 0.431124 -0.159513 -0.611680 -0.216834 -0.136348 -0.806908 -0.005366 0.016515 0.333214 0.200326 -0.188917 -0.256226 -0.085333 0.216306 0.00000 -9.59530914e-01 -1.41368236e+00 -2.29696633e-01 3.44649336e+02 2.01075679e+01 3.31448605e+02 1.13799125e+00 9.34028302e+00 2.91981441e+02 -15.4820 -6.6541 -0.0015 -0.0009 0.0004 4.9215 15.9180 43.9771 50.1141 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.4523 43.8988 49.9343 53.5267 73.6802 82.2307 143.8320 167.9569 181.5949 219.5246 233.1261 259.7074 281.7860 315.0485 334.6151 363.4916 390.5831 408.9217 414.7343 419.9359 433.8783 438.2211 458.5113 479.2985 530.3409 541.6745 588.9185 602.4094 644.5817 647.7105 652.8059 696.8066 735.7608 743.6336 747.5581 751.9908 771.2780 820.6391 826.4020 845.6357 882.2543 900.1145 929.4883 956.1007 968.6960 976.9347 988.3003 1009.7579 1010.4715 1014.7228 1023.4029 1029.9463 1044.1439 1071.9927 1074.0678 1124.7021 1136.7324 1143.9369 1175.1875 1182.3530 1187.4793 1191.7410 1211.5865 1219.8528 1236.1384 1248.9351 1301.3047 1305.3265 1323.2319 1326.8086 1338.4617 1402.0855 1429.1982 1457.5762 1459.3042 1466.3635 1495.5950 1526.9048 1602.9092 1608.2693 1620.4432 1627.5580 1632.9671 1634.8700 3180.4460 3184.3985 3192.1655 3192.5654 3195.8935 3195.9722 3198.7717 3203.0494 3208.8218 3211.4968 3213.2469 3781.1369 4.4607 7.4164 5.9627 7.7320 6.5650 5.4104 5.4394 9.3881 10.1009 4.7587 6.3025 5.9178 6.5590 4.7195 8.4379 7.0120 5.7102 4.1432 2.5863 2.7521 3.2611 1.8996 4.8571 3.9245 3.7609 3.2765 6.1289 4.9493 6.9462 8.6506 6.4858 5.6557 5.2390 2.4194 3.9883 3.0206 1.4891 4.3905 1.3803 1.8599 1.4311 2.9911 3.8763 2.2310 1.4994 1.4598 1.3614 1.3923 1.5257 2.6996 1.9708 2.5473 7.4355 4.3020 2.4177 2.2378 2.0160 1.8633 1.4944 2.1116 1.3746 2.0406 2.8126 2.1618 4.7951 2.8392 1.8848 3.4239 2.7477 1.5095 2.2820 1.2142 3.1501 2.3779 2.1496 1.9600 2.3711 2.3953 5.4127 4.7532 4.0843 5.9773 6.4800 6.5397 1.0876 1.0916 1.0903 1.0921 1.0938 1.0901 1.0896 1.0961 1.0952 1.0950 1.0932 1.0667 0.0006 0.0084 0.0088 0.0131 0.0210 0.0216 0.0663 0.1560 0.1963 0.1351 0.2018 0.2352 0.3069 0.2760 0.5566 0.5459 0.5133 0.4082 0.2621 0.2859 0.3617 0.2149 0.6016 0.5312 0.6232 0.5664 1.2524 1.0582 1.7004 2.1383 1.6285 1.6179 1.6710 0.7883 1.3132 1.0064 0.5219 1.7421 0.5554 0.7836 0.6563 1.4278 1.9731 1.2016 0.8290 0.8209 0.7835 0.8364 0.9178 1.6377 1.2162 1.5921 4.7762 2.9128 1.6433 1.6678 1.5348 1.4366 1.2160 1.7392 1.1420 1.7075 2.4325 1.8953 4.3170 2.6093 1.8805 3.4373 2.8346 1.5656 2.4087 1.4064 3.7910 2.9765 2.6971 2.4831 3.1249 3.2903 8.1937 7.2436 6.3189 9.3289 10.1808 10.2986 6.4821 6.5216 6.5457 6.5581 6.5820 6.5604 6.5687 6.6256 6.6438 6.6538 6.6500 8.9853 0.2663 0.4865 0.9706 0.6839 0.6362 0.0859 1.5555 2.4938 1.8304 8.5841 13.5281 1.0406 8.9876 13.8459 5.8530 2.3734 10.6400 0.8280 47.1349 49.9231 96.5565 86.4657 17.1954 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EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/water/CONF16/opt-b3l #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 nuarimol CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.9350263689 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412566581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.842250 0.000000 3.084463 6.283381 0.000000 4.249996 7.875059 4.788139 0.000000 4.494243 7.774620 4.175036 2.384353 0.000000 3.188617 5.676334 1.440722 3.813322 3.800922 0.000000 4.722012 4.135362 2.428929 4.561662 4.502926 1.541703 0.000000 2.787865 6.392170 2.370940 4.238956 4.875966 1.541975 2.556453 0.000000 3.173434 6.397099 2.442867 2.397837 2.396320 1.536258 2.518905 2.527740 0.000000 5.505931 3.626467 2.792106 5.943726 5.663688 2.536791 1.400813 3.310459 3.780110 0.000000 5.618870 3.628384 3.689976 4.306387 4.517447 2.575252 1.398084 3.456124 2.892000 2.407739 0.000000 1.770831 7.796070 2.968251 4.431891 5.170676 2.586575 3.886644 1.406082 3.131422 4.603801 4.770818 0.000000 4.052534 5.936173 3.478556 5.068749 5.993507 2.558644 2.846404 1.399585 3.607134 3.351873 3.507331 2.387147 0.000000 3.485057 6.984692 3.692623 1.339799 2.722582 2.571847 3.397318 2.926719 1.392345 4.762803 3.357498 3.310833 3.765017 0.000000 3.779124 6.870960 2.866023 2.723660 1.339045 2.555036 3.318814 3.784067 1.391570 4.412459 3.620213 4.242201 4.929496 2.357596 0.000000 6.879336 2.364458 4.155705 6.889867 6.620936 3.831365 2.432468 4.551399 4.914356 1.392329 2.791790 5.896661 4.309999 5.785443 5.465457 0.000000 6.971631 2.363674 4.811588 5.528211 5.666072 3.857648 2.430520 4.658381 4.264787 2.789204 1.394230 6.028536 4.430375 4.687313 4.845769 2.427863 0.000000 2.686357 8.635398 4.263983 5.381554 6.433808 3.872217 4.997316 2.446946 4.430840 5.600273 5.801463 1.392205 2.770711 4.349869 5.589209 6.801697 6.968403 0.000000 4.538580 6.990117 4.638115 5.917817 7.115247 3.854059 4.233918 2.443707 4.780381 4.620922 4.808170 2.770944 1.392820 4.704817 6.130281 5.475082 5.632254 2.403877 0.000000 7.480459 1.364702 4.962016 6.681496 6.589974 4.311693 2.770667 5.073555 5.073070 2.382596 2.384407 6.474005 4.741700 5.719698 5.612414 1.384295 1.382925 7.375624 5.902891 0.000000 4.000146 8.283397 4.957478 6.059920 7.309557 4.372065 5.139361 2.830217 5.119811 5.609001 5.819564 2.409886 2.409246 4.956286 6.411389 6.623885 6.802251 1.392016 1.390526 7.132839 0.000000 4.636233 8.181354 4.904784 1.334476 1.335675 4.216597 4.943664 4.982738 2.680525 6.253801 4.742686 5.178065 5.977221 2.269849 2.270779 7.188772 5.911909 6.278419 6.954510 7.010349 7.091062 0.000000 5.244351 4.497192 2.469270 6.441537 6.036013 2.720235 2.155491 3.316418 4.130397 1.082058 3.391987 4.420434 3.483801 5.219227 4.716195 2.137147 3.871152 5.374244 4.632073 3.361669 5.464215 6.714298 0.000000 5.472753 4.489735 4.072849 3.412324 3.959022 2.800708 2.162158 3.591116 2.564283 3.397847 1.081549 4.745901 3.764339 2.642036 3.310017 3.873086 2.129757 5.762441 4.977682 3.356898 5.862790 3.938230 4.300826 0.000000 4.928035 4.912263 3.747858 5.353337 6.175222 2.742125 2.404215 2.145018 3.834975 2.767155 2.864819 3.373031 1.081018 4.068908 5.091990 3.470098 3.545523 3.851562 2.134549 3.778442 3.380314 6.211685 3.145725 3.311978 0.000000 3.904828 5.958331 0.966467 5.096356 4.084595 1.978149 2.474542 3.213560 2.746956 2.663781 3.650704 3.918042 4.208782 4.115087 2.785355 3.892162 4.631634 5.225377 5.450211 4.694154 5.876341 5.008891 2.408111 4.122380 4.280573 0.000000 3.637835 6.974970 4.071402 2.065402 3.806165 2.802811 3.530019 2.620016 2.158973 4.844043 3.456479 3.001456 3.145070 1.084262 3.359546 5.822577 4.720556 3.781172 3.893784 5.737580 4.173379 3.242968 5.307364 2.781062 3.515522 4.637824 0.000000 4.137019 6.772615 2.595060 3.806442 2.061624 2.779183 3.397467 4.166477 2.160351 4.203608 3.914816 4.671409 5.324868 3.360570 1.083624 5.236529 5.009007 6.060127 6.580788 5.547837 6.895203 3.241670 4.373519 3.873187 5.427988 2.199632 4.290415 0.000000 7.606399 2.597756 4.799528 7.935356 7.565176 4.701539 3.420586 5.332735 5.880001 2.165252 3.874533 6.618269 5.029400 6.809251 6.378485 1.082894 3.401547 7.452538 6.077496 2.144712 7.218649 8.203105 2.482381 4.955676 4.215852 4.493369 6.833217 6.036241 0.000000 7.752928 2.597084 5.779307 5.755903 6.042119 4.738864 3.417792 5.493927 4.903641 3.871842 2.165686 6.825200 5.212317 5.106201 5.421343 3.401705 1.082782 7.720600 6.327971 2.143450 7.507415 6.144936 4.953726 2.468892 4.327145 5.594010 5.118659 5.683032 4.282997 0.000000 2.774690 9.698388 4.962893 5.852348 6.891208 4.730560 5.971391 3.419143 5.124540 6.583387 6.788414 2.144607 3.853214 4.982368 6.159930 7.823304 7.997087 1.082610 3.389820 8.425065 2.154003 6.695412 6.288735 6.686462 4.934102 5.924732 4.483606 6.631837 8.455598 8.738707 0.000000 5.621862 6.938603 5.530091 6.714220 7.999136 4.704439 4.803602 3.415620 5.658366 5.046224 5.221574 3.854313 2.145874 5.529126 7.019689 5.667178 5.821237 3.390825 1.083485 6.004721 2.153303 7.798465 5.126938 5.446186 2.447754 6.276316 4.653321 7.466001 6.186200 6.436352 4.293603 0.000000 4.830691 9.142717 6.004609 6.937710 8.306237 5.455652 6.188182 3.913775 6.167150 6.602121 6.822777 3.389749 3.397357 5.909908 7.455191 7.552959 7.745556 2.145558 2.157092 8.051319 1.083594 8.015309 6.429714 6.846850 4.280690 6.929859 5.069970 7.957001 8.092067 8.409225 2.477335 2.496053 0.000000 5.491519 9.033454 5.953240 2.063858 2.064306 5.300612 5.988095 6.029812 3.764537 7.297220 5.685249 6.143886 6.999928 3.245833 3.246036 8.181022 6.772090 7.174388 7.922295 7.921160 8.005022 1.084027 7.778435 4.820443 7.234648 6.021417 4.119564 4.116618 9.200091 6.888402 7.508384 8.749363 8.882769 0.000000 C17H12ClFN2O 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 0 302.6461031999998 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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= 564 RedAO= T EigKep= 1.04D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 8.10D-07 NBFU= 560 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= 581 581 581 581 581 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.11097838118 -1400.11097838 1 1.395142293896e+03 -7.047139960329e+03 2.370986775953e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.248579 -0.212123 -0.280588 -0.098504 -0.150133 -0.111910 0.751238 0.840068 0.431124 -0.328445 -0.800741 -0.216834 -0.341127 -1.010363 -0.176172 -0.161138 0.157100 0.019227 -0.357499 -0.256226 -0.260343 0.037640 0.168933 0.189061 0.204779 0.283012 0.203454 0.170806 0.177654 0.176113 0.181099 0.168582 0.175010 0.178666 0.00000 -2.4389 -3.5932 -0.5838 4.3818 -148.5301 -133.0877 -132.2549 -8.4178 -5.6531 5.7571 -10.5725 4.8698 5.7027 -8.4178 -5.6531 5.7571 69.5699 -80.0978 33.1432 -0.7176 -26.0455 9.4680 -45.7563 -5.5026 -28.9398 22.1845 -5360.1078 -3138.6078 -970.2028 -73.5647 -44.1400 -80.8726 4.4461 37.9574 59.2094 -1211.9458 -936.8371 -662.5462 -20.7319 -48.0823 -18.2492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-11-16T00:00:00.000 0 Wavefunction nuarimol CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.1109784 RMSD=7.920e-09 Dipole=1.1605295,1.0304341,-0.750556 Quadrupole=-7.3583374,4.5200034,2.8383339,-3.069773,7.0026483,-4.6703545 PG=C01 [X(C17H12Cl1F1N2O1)] 0 -2.639290567 1.3355211681 1.6820130654 0 5.0946148572 -1.3908603655 -1.6253941716 0 0.2880431579 0.4156981604 1.9959447825 0 -2.6891978794 -2.1706251349 -0.7194275299 0 -1.8926128563 -3.0826199007 1.334558273 0 0.0881078268 0.0793217492 0.6093821374 0 1.4347552384 -0.3581860352 -0.0005149349 0 -0.4518991849 1.366315262 -0.0461544962 0 -0.9366841339 -1.0579207261 0.4806587894 0 2.6161476035 0.2329648074 0.4654557069 0 1.5162257099 -1.2980156559 -1.0323678285 0 -1.6372920269 1.9923938679 0.3780352981 0 0.2208371253 1.9601460956 -1.120225537 0 -1.8104510778 -1.166582076 -0.5979274295 0 -1.0212568625 -2.0704973795 1.4314493705 0 3.853408577 -0.1097678124 -0.0733402107 0 2.7455246045 -1.6503231077 -1.5878695151 0 -2.1108855044 3.1564964409 -0.2209722357 0 -0.2427970155 3.1215763734 -1.7334709075 0 3.8866780351 -1.047259904 -1.0913164714 0 -1.4101284766 3.7261580019 -1.2802804875 0 -2.6859204046 -3.0770046225 0.2600073487 0 2.574942795 0.9753976217 1.251550976 0 0.6254488666 -1.7700260782 -1.424122835 0 1.1275106012 1.5029922075 -1.4911067804 0 0.8537783142 -0.2540999858 2.4026060089 0 -1.8093868829 -0.4266177178 -1.3904400844 0 -0.379026078 -2.0731375347 2.3042457991 0 4.7710084474 0.3412698595 0.283359139 0 2.8163942491 -2.3792966731 -2.38536043 0 -3.026458915 3.6086404459 0.1386610239 0 0.3104573405 3.5465393899 -2.5624800787 0 -1.7838789667 4.6308743262 -1.7450115802 0 -3.3973545942 -3.8904894128 0.1750512256 Gaussian 16 16-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6393,1.3355,1.682;5.0946,-1.3909,-1.6254;.288,.4157,1.9959;-2.6892,-2.1706,-.7194;-1.8926,-3.0826,1.3346;.0881,.0793,.6094;1.4348,-.3582,-.0005;-.4519,1.3663,-.0462;-.9367,-1.0579,.4807;2.6161,.233,.4655;1.5162,-1.298,-1.0324;-1.6373,1.9924,.378;.2208,1.9601,-1.1202;-1.8105,-1.1666,-.5979;-1.0213,-2.0705,1.4314;3.8534,-.1098,-.0733;2.7455,-1.6503,-1.5879;-2.1109,3.1565,-.221;-.2428,3.1216,-1.7335;3.8867,-1.0473,-1.0913;-1.4101,3.7262,-1.2803;-2.6859,-3.077,.26;2.5749,.9754,1.2516;.6254,-1.77,-1.4241;1.1275,1.503,-1.4911;.8538,-.2541,2.4026;-1.8094,-.4266,-1.3904;-.379,-2.0731,2.3042;4.771,.3413,.2834;2.8164,-2.3793,-2.3854;-3.0265,3.6086,.1387;.3105,3.5465,-2.5625;-1.7839,4.6309,-1.745;-3.3974,-3.8905,.1751; oldchk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/water/CONF16/opt-b3l #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 nuarimol CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 586 A 564 A 564 905 586 81 81 1880.9350263689 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412566581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.842250 0.000000 3.084463 6.283381 0.000000 4.249996 7.875059 4.788139 0.000000 4.494243 7.774620 4.175036 2.384353 0.000000 3.188617 5.676334 1.440722 3.813322 3.800922 0.000000 4.722012 4.135362 2.428929 4.561662 4.502926 1.541703 0.000000 2.787865 6.392170 2.370940 4.238956 4.875966 1.541975 2.556453 0.000000 3.173434 6.397099 2.442867 2.397837 2.396320 1.536258 2.518905 2.527740 0.000000 5.505931 3.626467 2.792106 5.943726 5.663688 2.536791 1.400813 3.310459 3.780110 0.000000 5.618870 3.628384 3.689976 4.306387 4.517447 2.575252 1.398084 3.456124 2.892000 2.407739 0.000000 1.770831 7.796070 2.968251 4.431891 5.170676 2.586575 3.886644 1.406082 3.131422 4.603801 4.770818 0.000000 4.052534 5.936173 3.478556 5.068749 5.993507 2.558644 2.846404 1.399585 3.607134 3.351873 3.507331 2.387147 0.000000 3.485057 6.984692 3.692623 1.339799 2.722582 2.571847 3.397318 2.926719 1.392345 4.762803 3.357498 3.310833 3.765017 0.000000 3.779124 6.870960 2.866023 2.723660 1.339045 2.555036 3.318814 3.784067 1.391570 4.412459 3.620213 4.242201 4.929496 2.357596 0.000000 6.879336 2.364458 4.155705 6.889867 6.620936 3.831365 2.432468 4.551399 4.914356 1.392329 2.791790 5.896661 4.309999 5.785443 5.465457 0.000000 6.971631 2.363674 4.811588 5.528211 5.666072 3.857648 2.430520 4.658381 4.264787 2.789204 1.394230 6.028536 4.430375 4.687313 4.845769 2.427863 0.000000 2.686357 8.635398 4.263983 5.381554 6.433808 3.872217 4.997316 2.446946 4.430840 5.600273 5.801463 1.392205 2.770711 4.349869 5.589209 6.801697 6.968403 0.000000 4.538580 6.990117 4.638115 5.917817 7.115247 3.854059 4.233918 2.443707 4.780381 4.620922 4.808170 2.770944 1.392820 4.704817 6.130281 5.475082 5.632254 2.403877 0.000000 7.480459 1.364702 4.962016 6.681496 6.589974 4.311693 2.770667 5.073555 5.073070 2.382596 2.384407 6.474005 4.741700 5.719698 5.612414 1.384295 1.382925 7.375624 5.902891 0.000000 4.000146 8.283397 4.957478 6.059920 7.309557 4.372065 5.139361 2.830217 5.119811 5.609001 5.819564 2.409886 2.409246 4.956286 6.411389 6.623885 6.802251 1.392016 1.390526 7.132839 0.000000 4.636233 8.181354 4.904784 1.334476 1.335675 4.216597 4.943664 4.982738 2.680525 6.253801 4.742686 5.178065 5.977221 2.269849 2.270779 7.188772 5.911909 6.278419 6.954510 7.010349 7.091062 0.000000 5.244351 4.497192 2.469270 6.441537 6.036013 2.720235 2.155491 3.316418 4.130397 1.082058 3.391987 4.420434 3.483801 5.219227 4.716195 2.137147 3.871152 5.374244 4.632073 3.361669 5.464215 6.714298 0.000000 5.472753 4.489735 4.072849 3.412324 3.959022 2.800708 2.162158 3.591116 2.564283 3.397847 1.081549 4.745901 3.764339 2.642036 3.310017 3.873086 2.129757 5.762441 4.977682 3.356898 5.862790 3.938230 4.300826 0.000000 4.928035 4.912263 3.747858 5.353337 6.175222 2.742125 2.404215 2.145018 3.834975 2.767155 2.864819 3.373031 1.081018 4.068908 5.091990 3.470098 3.545523 3.851562 2.134549 3.778442 3.380314 6.211685 3.145725 3.311978 0.000000 3.904828 5.958331 0.966467 5.096356 4.084595 1.978149 2.474542 3.213560 2.746956 2.663781 3.650704 3.918042 4.208782 4.115087 2.785355 3.892162 4.631634 5.225377 5.450211 4.694154 5.876341 5.008891 2.408111 4.122380 4.280573 0.000000 3.637835 6.974970 4.071402 2.065402 3.806165 2.802811 3.530019 2.620016 2.158973 4.844043 3.456479 3.001456 3.145070 1.084262 3.359546 5.822577 4.720556 3.781172 3.893784 5.737580 4.173379 3.242968 5.307364 2.781062 3.515522 4.637824 0.000000 4.137019 6.772615 2.595060 3.806442 2.061624 2.779183 3.397467 4.166477 2.160351 4.203608 3.914816 4.671409 5.324868 3.360570 1.083624 5.236529 5.009007 6.060127 6.580788 5.547837 6.895203 3.241670 4.373519 3.873187 5.427988 2.199632 4.290415 0.000000 7.606399 2.597756 4.799528 7.935356 7.565176 4.701539 3.420586 5.332735 5.880001 2.165252 3.874533 6.618269 5.029400 6.809251 6.378485 1.082894 3.401547 7.452538 6.077496 2.144712 7.218649 8.203105 2.482381 4.955676 4.215852 4.493369 6.833217 6.036241 0.000000 7.752928 2.597084 5.779307 5.755903 6.042119 4.738864 3.417792 5.493927 4.903641 3.871842 2.165686 6.825200 5.212317 5.106201 5.421343 3.401705 1.082782 7.720600 6.327971 2.143450 7.507415 6.144936 4.953726 2.468892 4.327145 5.594010 5.118659 5.683032 4.282997 0.000000 2.774690 9.698388 4.962893 5.852348 6.891208 4.730560 5.971391 3.419143 5.124540 6.583387 6.788414 2.144607 3.853214 4.982368 6.159930 7.823304 7.997087 1.082610 3.389820 8.425065 2.154003 6.695412 6.288735 6.686462 4.934102 5.924732 4.483606 6.631837 8.455598 8.738707 0.000000 5.621862 6.938603 5.530091 6.714220 7.999136 4.704439 4.803602 3.415620 5.658366 5.046224 5.221574 3.854313 2.145874 5.529126 7.019689 5.667178 5.821237 3.390825 1.083485 6.004721 2.153303 7.798465 5.126938 5.446186 2.447754 6.276316 4.653321 7.466001 6.186200 6.436352 4.293603 0.000000 4.830691 9.142717 6.004609 6.937710 8.306237 5.455652 6.188182 3.913775 6.167150 6.602121 6.822777 3.389749 3.397357 5.909908 7.455191 7.552959 7.745556 2.145558 2.157092 8.051319 1.083594 8.015309 6.429714 6.846850 4.280690 6.929859 5.069970 7.957001 8.092067 8.409225 2.477335 2.496053 0.000000 5.491519 9.033454 5.953240 2.063858 2.064306 5.300612 5.988095 6.029812 3.764537 7.297220 5.685249 6.143886 6.999928 3.245833 3.246036 8.181022 6.772090 7.174388 7.922295 7.921160 8.005022 1.084027 7.778435 4.820443 7.234648 6.021417 4.119564 4.116618 9.200091 6.888402 7.508384 8.749363 8.882769 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2121,-.2551,1.0525;-5.5262,-.2221,-.2988;.3011,-.0059,2.0414;1.6987,2.5505,-1.7583;1.1759,3.6758,.2777;.0682,.0561,.621;-1.4507,.0192,.359;.785,-1.1786,.0384;.6663,1.3464,.04;-2.2718,-.7172,1.2226;-2.0349,.6638,-.7354;2.1645,-1.3989,.198;.079,-2.1347,-.7008;1.1966,1.4192,-1.2454;.6773,2.5332,.7665;-3.6453,-.8025,1.0111;-3.4076,.5858,-.9664;2.7976,-2.5205,-.3305;.6988,-3.2592,-1.2404;-4.1808,-.1456,-.0834;2.0621,-3.4571,-1.0513;1.6649,3.6223,-.9641;-1.8386,-1.2382,2.0662;-1.4327,1.2351,-1.4288;-.9808,-1.9969,-.8637;-.3214,.5838,2.4872;1.2223,.5448,-1.886;.2826,2.5753,1.7748;-4.2866,-1.3678,1.6758;-3.8672,1.0847,-1.8104;3.8616,-2.6539,-.1815;.1128,-3.9736,-1.8062;2.5597,-4.3273,-1.4629;2.0743,4.5417,-1.3668; 0.3547091 0.2190995 0.1629771 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= 564 RedAO= T EigKep= 1.04D-06 NBF= 564 NBsUse= 560 1.00D-06 EigRej= 8.10D-07 NBFU= 560 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= 581 581 581 581 581 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.11097838117 -1400.11097838 1 1.395142293896e+03 -7.047139960329e+03 2.370986775953e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679799323 LenY= 3679455341 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 4.4175 280.67 0.0049 0.000 78 82 0.68982 -1399.94863926 2 Singlet-A 4.7293 262.16 0.0160 0.000 78 83 -0.10124 80 82 -0.19482 81 82 0.65301 3 Singlet-A 4.7692 259.97 0.0121 0.000 78 83 0.12718 80 82 0.64939 81 82 0.21903 4 Singlet-A 4.7920 258.73 0.0014 0.000 78 83 0.66285 78 84 0.12257 80 82 -0.15832 5 Singlet-A 5.0411 245.94 0.0017 0.000 77 82 0.12778 79 82 0.57920 79 84 0.12219 81 82 0.11957 81 85 -0.24498 6 Singlet-A 5.1088 242.69 0.0185 0.000 77 82 -0.14747 77 86 -0.10335 79 86 0.10414 80 83 -0.38796 80 84 0.10701 80 85 0.13079 81 83 0.48303 7 Singlet-A 5.1564 240.45 0.0039 0.000 79 82 0.20085 79 84 -0.11351 80 83 0.44710 81 83 0.41437 81 85 0.16088 8 Singlet-A 5.1885 238.96 0.0068 0.000 77 82 -0.22877 77 84 -0.12736 79 82 0.29080 79 84 -0.22769 79 87 0.11456 80 85 0.19067 81 83 -0.26345 81 84 -0.17435 81 85 0.30813 81 86 0.10631 81 87 -0.12232 9 Singlet-A 5.2313 237.00 0.0092 0.000 75 82 -0.13568 77 82 0.46504 79 84 -0.11919 80 83 -0.32092 80 84 -0.21938 81 85 0.21871 10 Singlet-A 5.2874 234.49 0.0172 0.000 73 83 -0.10122 76 82 -0.16249 77 82 0.34721 77 86 -0.13508 79 86 0.15677 80 83 0.14656 80 84 0.37743 80 85 0.18870 80 87 0.12018 81 84 -0.19589 PT20135.600S 2021-11-16T12:19:33.000 -101.55621 -24.69767 -19.13849 -14.33047 -14.33027 -10.27209 -10.26629 -10.24673 -10.24531 -10.22897 -10.22850 -10.20698 -10.20409 -10.19679 -10.18925 -10.18870 -10.18835 -10.18717 -10.18708 -10.18606 -10.18538 -10.18173 -9.47122 -7.23572 -7.22617 -7.22558 -1.23359 -1.04589 -0.99838 -0.90184 -0.89952 -0.87836 -0.84391 -0.82765 -0.78334 -0.76678 -0.76031 -0.74322 -0.70093 -0.66959 -0.65208 -0.63330 -0.63080 -0.60699 -0.59158 -0.55663 -0.54897 -0.53715 -0.53091 -0.51561 -0.50926 -0.48658 -0.47822 -0.47303 -0.46365 -0.45749 -0.44461 -0.43998 -0.43446 -0.43240 -0.42438 -0.42103 -0.41950 -0.40405 -0.40009 -0.38021 -0.37390 -0.36404 -0.35798 -0.35470 -0.34333 -0.33380 -0.32808 -0.32084 -0.29787 -0.28422 -0.27443 -0.26975 -0.26777 -0.25748 -0.25616 -0.05822 -0.04344 -0.03521 -0.03193 -0.02297 -0.01913 0.00240 0.00363 0.01610 0.01982 0.02261 0.03083 0.03524 0.03585 0.04199 0.04700 0.05115 0.05468 0.05703 0.06431 0.06569 0.07044 0.07830 0.07862 0.08905 0.09090 0.09398 0.09917 0.10127 0.10520 0.10803 0.11168 0.11380 0.11748 0.12150 0.12536 0.12703 0.12854 0.13449 0.13623 0.14281 0.14557 0.14982 0.15143 0.15453 0.15721 0.16274 0.16474 0.16518 0.16825 0.17806 0.18000 0.18320 0.18485 0.18765 0.19035 0.19207 0.19303 0.19561 0.20039 0.20195 0.20528 0.20670 0.20844 0.21210 0.21506 0.21699 0.22206 0.22480 0.22818 0.22954 0.23473 0.23752 0.23858 0.24252 0.24657 0.24919 0.25142 0.25290 0.25399 0.25729 0.26051 0.26173 0.26733 0.27301 0.27508 0.27611 0.28142 0.28587 0.28749 0.28970 0.29357 0.29921 0.30191 0.30515 0.31051 0.31265 0.31526 0.31986 0.32590 0.33216 0.33608 0.33665 0.34071 0.34840 0.35034 0.35973 0.36182 0.36246 0.37218 0.37679 0.37845 0.38206 0.38482 0.38908 0.40150 0.40367 0.41005 0.41652 0.42762 0.43825 0.45034 0.45669 0.47628 0.48656 0.49336 0.50976 0.51712 0.52019 0.52484 0.53041 0.53831 0.54626 0.55700 0.56006 0.56336 0.56357 0.57043 0.57553 0.58686 0.58894 0.58999 0.60211 0.60567 0.61148 0.61412 0.62316 0.62449 0.63052 0.63530 0.64764 0.65076 0.65732 0.65846 0.66413 0.67219 0.68072 0.68204 0.69415 0.69737 0.70125 0.71007 0.71104 0.71614 0.72183 0.72277 0.72626 0.73325 0.73610 0.73845 0.74734 0.75680 0.76245 0.76458 0.77885 0.78277 0.79501 0.80621 0.80656 0.81831 0.82173 0.83573 0.84183 0.85103 0.86122 0.86451 0.87240 0.87506 0.87939 0.88490 0.88991 0.89684 0.90151 0.91095 0.91503 0.91862 0.92490 0.93769 0.94415 0.95315 0.95757 0.96083 0.96681 0.97157 0.97707 0.98220 0.99435 1.00597 1.01296 1.02389 1.02523 1.04719 1.05444 1.05542 1.06157 1.07219 1.07670 1.08566 1.09313 1.10858 1.11501 1.11622 1.12450 1.14434 1.14726 1.15441 1.16824 1.17933 1.18940 1.19819 1.21147 1.21776 1.23913 1.25677 1.26807 1.28909 1.29409 1.30034 1.31333 1.34412 1.34939 1.37676 1.37856 1.38312 1.40638 1.42208 1.43657 1.43935 1.44383 1.45341 1.47921 1.48299 1.50484 1.50705 1.51211 1.51814 1.52867 1.53919 1.55915 1.56536 1.57164 1.57670 1.58363 1.58655 1.58867 1.59799 1.61357 1.61666 1.61913 1.62800 1.63882 1.65371 1.67575 1.68097 1.69100 1.69611 1.71566 1.72454 1.73941 1.74637 1.75574 1.75955 1.77401 1.78155 1.79100 1.80181 1.80625 1.82150 1.83535 1.84363 1.85596 1.87165 1.88232 1.89357 1.90020 1.90672 1.91185 1.92392 1.93758 1.94096 1.95117 1.95893 1.97118 1.98060 1.98634 1.98941 1.99576 2.01541 2.02498 2.03270 2.03895 2.05048 2.06048 2.06850 2.08081 2.10147 2.10390 2.12363 2.13456 2.13743 2.16897 2.17834 2.20463 2.22056 2.23204 2.25873 2.26629 2.29427 2.30497 2.32227 2.32530 2.32728 2.33359 2.34352 2.34694 2.36352 2.37604 2.40507 2.41979 2.42208 2.43641 2.45222 2.45817 2.47494 2.49733 2.52081 2.56174 2.57089 2.61306 2.62045 2.63903 2.64924 2.67090 2.68110 2.69009 2.70065 2.70365 2.71075 2.72751 2.73642 2.73750 2.74657 2.74882 2.76137 2.77453 2.78858 2.79314 2.79792 2.80946 2.81319 2.81904 2.82447 2.83457 2.84473 2.85849 2.86128 2.87504 2.88470 2.89002 2.90321 2.91272 2.92896 2.93427 2.94388 2.94732 2.94963 2.96418 2.99615 3.00533 3.04357 3.05235 3.06603 3.07707 3.10521 3.11688 3.15287 3.17362 3.20468 3.21908 3.23119 3.24906 3.27655 3.33013 3.35479 3.37725 3.41077 3.42333 3.42846 3.44934 3.48017 3.50461 3.55031 3.57238 3.59315 3.62405 3.62695 3.66971 3.67995 3.68525 3.74261 3.77936 3.78124 3.81648 3.84626 3.86869 3.91790 3.93179 3.96078 3.96712 3.99899 4.04088 4.07863 4.10564 4.14846 4.15772 4.17076 4.19339 4.19520 4.32091 4.39861 4.41271 4.50881 4.83980 4.84609 4.86165 4.94688 5.19016 5.27638 5.44906 5.67303 6.32791 6.43708 6.71883 9.85750 23.54734 23.62120 23.77955 23.80649 23.92279 23.93904 23.95259 23.97059 23.97538 24.00635 24.04757 24.07460 24.08604 24.09916 24.11206 24.18015 24.19121 26.00981 26.34990 26.77092 35.62686 35.64964 49.98493 66.79124 215.86490 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H 0.248579 -0.212123 -0.280588 -0.098504 -0.150133 -0.111910 0.751238 0.840068 0.431124 -0.328445 -0.800741 -0.216834 -0.341127 -1.010363 -0.176172 -0.161138 0.157100 0.019227 -0.357499 -0.256226 -0.260343 0.037640 0.168933 0.189061 0.204779 0.283012 0.203454 0.170806 0.177654 0.176113 0.181099 0.168582 0.175010 0.178666 0.00000 -2.4389 -3.5932 -0.5838 4.3818 -148.5301 -133.0877 -132.2549 -8.4178 -5.6531 5.7571 -10.5725 4.8698 5.7027 -8.4178 -5.6531 5.7571 69.5699 -80.0978 33.1432 -0.7176 -26.0455 9.4680 -45.7563 -5.5026 -28.9398 22.1845 -5360.1078 -3138.6078 -970.2028 -73.5647 -44.1400 -80.8726 4.4461 37.9574 59.2094 -1211.9458 -936.8371 -662.5462 -20.7319 -48.0823 -18.2492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-11-16T00:00:00.000 0 Electronic spectrum nuarimol CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.1109784 RMSD=8.097e-09 PG=C01 [X(C17H12Cl1F1N2O1)] 0 -2.639290567 1.3355211681 1.6820130654 0 5.0946148572 -1.3908603655 -1.6253941716 0 0.2880431579 0.4156981604 1.9959447825 0 -2.6891978794 -2.1706251349 -0.7194275299 0 -1.8926128563 -3.0826199007 1.334558273 0 0.0881078268 0.0793217492 0.6093821374 0 1.4347552384 -0.3581860352 -0.0005149349 0 -0.4518991849 1.366315262 -0.0461544962 0 -0.9366841339 -1.0579207261 0.4806587894 0 2.6161476035 0.2329648074 0.4654557069 0 1.5162257099 -1.2980156559 -1.0323678285 0 -1.6372920269 1.9923938679 0.3780352981 0 0.2208371253 1.9601460956 -1.120225537 0 -1.8104510778 -1.166582076 -0.5979274295 0 -1.0212568625 -2.0704973795 1.4314493705 0 3.853408577 -0.1097678124 -0.0733402107 0 2.7455246045 -1.6503231077 -1.5878695151 0 -2.1108855044 3.1564964409 -0.2209722357 0 -0.2427970155 3.1215763734 -1.7334709075 0 3.8866780351 -1.047259904 -1.0913164714 0 -1.4101284766 3.7261580019 -1.2802804875 0 -2.6859204046 -3.0770046225 0.2600073487 0 2.574942795 0.9753976217 1.251550976 0 0.6254488666 -1.7700260782 -1.424122835 0 1.1275106012 1.5029922075 -1.4911067804 0 0.8537783142 -0.2540999858 2.4026060089 0 -1.8093868829 -0.4266177178 -1.3904400844 0 -0.379026078 -2.0731375347 2.3042457991 0 4.7710084474 0.3412698595 0.283359139 0 2.8163942491 -2.3792966731 -2.38536043 0 -3.026458915 3.6086404459 0.1386610239 0 0.3104573405 3.5465393899 -2.5624800787 0 -1.7838789667 4.6308743262 -1.7450115802 0 -3.3973545942 -3.8904894128 0.1750512256 Gaussian 16 16-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12ClFN2O)] 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.6393,1.3355,1.682;5.0946,-1.3909,-1.6254;.288,.4157,1.9959;-2.6892,-2.1706,-.7194;-1.8926,-3.0826,1.3346;.0881,.0793,.6094;1.4348,-.3582,-.0005;-.4519,1.3663,-.0462;-.9367,-1.0579,.4807;2.6161,.233,.4655;1.5162,-1.298,-1.0324;-1.6373,1.9924,.378;.2208,1.9601,-1.1202;-1.8105,-1.1666,-.5979;-1.0213,-2.0705,1.4314;3.8534,-.1098,-.0733;2.7455,-1.6503,-1.5879;-2.1109,3.1565,-.221;-.2428,3.1216,-1.7335;3.8867,-1.0473,-1.0913;-1.4101,3.7262,-1.2803;-2.6859,-3.077,.26;2.5749,.9754,1.2516;.6254,-1.77,-1.4241;1.1275,1.503,-1.4911;.8538,-.2541,2.4026;-1.8094,-.4266,-1.3904;-.379,-2.0731,2.3042;4.771,.3413,.2834;2.8164,-2.3793,-2.3854;-3.0265,3.6086,.1387;.3105,3.5465,-2.5625;-1.7839,4.6309,-1.745;-3.3974,-3.8905,.1751; oldchk=/home/paulapla/almacen/ADAMA/censo_results/nuarimol/water/CONF16/opt-b3l #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 nuarimol CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1106 A 974 A 974 1425 1106 81 81 1880.9350263689 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0412566581 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.842250 0.000000 3.084463 6.283381 0.000000 4.249996 7.875059 4.788139 0.000000 4.494243 7.774620 4.175036 2.384353 0.000000 3.188617 5.676334 1.440722 3.813322 3.800922 0.000000 4.722012 4.135362 2.428929 4.561662 4.502926 1.541703 0.000000 2.787865 6.392170 2.370940 4.238956 4.875966 1.541975 2.556453 0.000000 3.173434 6.397099 2.442867 2.397837 2.396320 1.536258 2.518905 2.527740 0.000000 5.505931 3.626467 2.792106 5.943726 5.663688 2.536791 1.400813 3.310459 3.780110 0.000000 5.618870 3.628384 3.689976 4.306387 4.517447 2.575252 1.398084 3.456124 2.892000 2.407739 0.000000 1.770831 7.796070 2.968251 4.431891 5.170676 2.586575 3.886644 1.406082 3.131422 4.603801 4.770818 0.000000 4.052534 5.936173 3.478556 5.068749 5.993507 2.558644 2.846404 1.399585 3.607134 3.351873 3.507331 2.387147 0.000000 3.485057 6.984692 3.692623 1.339799 2.722582 2.571847 3.397318 2.926719 1.392345 4.762803 3.357498 3.310833 3.765017 0.000000 3.779124 6.870960 2.866023 2.723660 1.339045 2.555036 3.318814 3.784067 1.391570 4.412459 3.620213 4.242201 4.929496 2.357596 0.000000 6.879336 2.364458 4.155705 6.889867 6.620936 3.831365 2.432468 4.551399 4.914356 1.392329 2.791790 5.896661 4.309999 5.785443 5.465457 0.000000 6.971631 2.363674 4.811588 5.528211 5.666072 3.857648 2.430520 4.658381 4.264787 2.789204 1.394230 6.028536 4.430375 4.687313 4.845769 2.427863 0.000000 2.686357 8.635398 4.263983 5.381554 6.433808 3.872217 4.997316 2.446946 4.430840 5.600273 5.801463 1.392205 2.770711 4.349869 5.589209 6.801697 6.968403 0.000000 4.538580 6.990117 4.638115 5.917817 7.115247 3.854059 4.233918 2.443707 4.780381 4.620922 4.808170 2.770944 1.392820 4.704817 6.130281 5.475082 5.632254 2.403877 0.000000 7.480459 1.364702 4.962016 6.681496 6.589974 4.311693 2.770667 5.073555 5.073070 2.382596 2.384407 6.474005 4.741700 5.719698 5.612414 1.384295 1.382925 7.375624 5.902891 0.000000 4.000146 8.283397 4.957478 6.059920 7.309557 4.372065 5.139361 2.830217 5.119811 5.609001 5.819564 2.409886 2.409246 4.956286 6.411389 6.623885 6.802251 1.392016 1.390526 7.132839 0.000000 4.636233 8.181354 4.904784 1.334476 1.335675 4.216597 4.943664 4.982738 2.680525 6.253801 4.742686 5.178065 5.977221 2.269849 2.270779 7.188772 5.911909 6.278419 6.954510 7.010349 7.091062 0.000000 5.244351 4.497192 2.469270 6.441537 6.036013 2.720235 2.155491 3.316418 4.130397 1.082058 3.391987 4.420434 3.483801 5.219227 4.716195 2.137147 3.871152 5.374244 4.632073 3.361669 5.464215 6.714298 0.000000 5.472753 4.489735 4.072849 3.412324 3.959022 2.800708 2.162158 3.591116 2.564283 3.397847 1.081549 4.745901 3.764339 2.642036 3.310017 3.873086 2.129757 5.762441 4.977682 3.356898 5.862790 3.938230 4.300826 0.000000 4.928035 4.912263 3.747858 5.353337 6.175222 2.742125 2.404215 2.145018 3.834975 2.767155 2.864819 3.373031 1.081018 4.068908 5.091990 3.470098 3.545523 3.851562 2.134549 3.778442 3.380314 6.211685 3.145725 3.311978 0.000000 3.904828 5.958331 0.966467 5.096356 4.084595 1.978149 2.474542 3.213560 2.746956 2.663781 3.650704 3.918042 4.208782 4.115087 2.785355 3.892162 4.631634 5.225377 5.450211 4.694154 5.876341 5.008891 2.408111 4.122380 4.280573 0.000000 3.637835 6.974970 4.071402 2.065402 3.806165 2.802811 3.530019 2.620016 2.158973 4.844043 3.456479 3.001456 3.145070 1.084262 3.359546 5.822577 4.720556 3.781172 3.893784 5.737580 4.173379 3.242968 5.307364 2.781062 3.515522 4.637824 0.000000 4.137019 6.772615 2.595060 3.806442 2.061624 2.779183 3.397467 4.166477 2.160351 4.203608 3.914816 4.671409 5.324868 3.360570 1.083624 5.236529 5.009007 6.060127 6.580788 5.547837 6.895203 3.241670 4.373519 3.873187 5.427988 2.199632 4.290415 0.000000 7.606399 2.597756 4.799528 7.935356 7.565176 4.701539 3.420586 5.332735 5.880001 2.165252 3.874533 6.618269 5.029400 6.809251 6.378485 1.082894 3.401547 7.452538 6.077496 2.144712 7.218649 8.203105 2.482381 4.955676 4.215852 4.493369 6.833217 6.036241 0.000000 7.752928 2.597084 5.779307 5.755903 6.042119 4.738864 3.417792 5.493927 4.903641 3.871842 2.165686 6.825200 5.212317 5.106201 5.421343 3.401705 1.082782 7.720600 6.327971 2.143450 7.507415 6.144936 4.953726 2.468892 4.327145 5.594010 5.118659 5.683032 4.282997 0.000000 2.774690 9.698388 4.962893 5.852348 6.891208 4.730560 5.971391 3.419143 5.124540 6.583387 6.788414 2.144607 3.853214 4.982368 6.159930 7.823304 7.997087 1.082610 3.389820 8.425065 2.154003 6.695412 6.288735 6.686462 4.934102 5.924732 4.483606 6.631837 8.455598 8.738707 0.000000 5.621862 6.938603 5.530091 6.714220 7.999136 4.704439 4.803602 3.415620 5.658366 5.046224 5.221574 3.854313 2.145874 5.529126 7.019689 5.667178 5.821237 3.390825 1.083485 6.004721 2.153303 7.798465 5.126938 5.446186 2.447754 6.276316 4.653321 7.466001 6.186200 6.436352 4.293603 0.000000 4.830691 9.142717 6.004609 6.937710 8.306237 5.455652 6.188182 3.913775 6.167150 6.602121 6.822777 3.389749 3.397357 5.909908 7.455191 7.552959 7.745556 2.145558 2.157092 8.051319 1.083594 8.015309 6.429714 6.846850 4.280690 6.929859 5.069970 7.957001 8.092067 8.409225 2.477335 2.496053 0.000000 5.491519 9.033454 5.953240 2.063858 2.064306 5.300612 5.988095 6.029812 3.764537 7.297220 5.685249 6.143886 6.999928 3.245833 3.246036 8.181022 6.772090 7.174388 7.922295 7.921160 8.005022 1.084027 7.778435 4.820443 7.234648 6.021417 4.119564 4.116618 9.200091 6.888402 7.508384 8.749363 8.882769 0.000000 C17H12ClFN2O 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 0 302.6461031999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;4;5;3;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.2121,-.2551,1.0525;-5.5262,-.2221,-.2988;.3011,-.0059,2.0414;1.6987,2.5505,-1.7583;1.1759,3.6758,.2777;.0682,.0561,.621;-1.4507,.0192,.359;.785,-1.1786,.0384;.6663,1.3464,.04;-2.2718,-.7172,1.2226;-2.0349,.6638,-.7354;2.1645,-1.3989,.198;.079,-2.1347,-.7008;1.1966,1.4192,-1.2454;.6773,2.5332,.7665;-3.6453,-.8025,1.0111;-3.4076,.5858,-.9664;2.7976,-2.5205,-.3305;.6988,-3.2592,-1.2404;-4.1808,-.1456,-.0834;2.0621,-3.4571,-1.0513;1.6649,3.6223,-.9641;-1.8386,-1.2382,2.0662;-1.4327,1.2351,-1.4288;-.9808,-1.9969,-.8637;-.3214,.5838,2.4872;1.2223,.5448,-1.886;.2826,2.5753,1.7748;-4.2866,-1.3678,1.6758;-3.8672,1.0847,-1.8104;3.8616,-2.6539,-.1815;.1128,-3.9736,-1.8062;2.5597,-4.3273,-1.4629;2.0743,4.5417,-1.3668; 0.3547091 0.2190995 0.1629771 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= 974 RedAO= T EigKep= 1.08D-06 NBF= 974 NBsUse= 967 1.00D-06 EigRej= 9.83D-07 NBFU= 967 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= 1093 1093 1093 1093 1093 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1400.11481422938 -1400.17835440922 -0.063540179842 -1400.17834798206 0.000006427160 -1400.17868866875 -0.000340686686 -1400.17873293401 -0.000044265264 -1400.17873701438 -0.000004080368 -1400.17873739524 -0.000000380855 -1400.17873742819 -0.000000032950 -1400.17873743177 -0.000000003579 -1400.17873743220 -0.000000000432 -1400.17873743186 0.000000000334 -1400.17873743194 -0.000000000077 -1400.17873743 12 1.394811904390e+03 -7.047278905981e+03 2.371388352060e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3678027715 LenY= 3676803373 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. PT23887.600S 2021-11-16T12:44:30.000 -101.55431 -24.69750 -19.13763 -14.32873 -14.32851 -10.26938 -10.26371 -10.24457 -10.24280 -10.22650 -10.22602 -10.20502 -10.20151 -10.19449 -10.18721 -10.18693 -10.18628 -10.18495 -10.18488 -10.18432 -10.18373 -10.18021 -9.46944 -7.23320 -7.22477 -7.22420 -1.23061 -1.04263 -0.99460 -0.89876 -0.89645 -0.87573 -0.84150 -0.82489 -0.78080 -0.76458 -0.75802 -0.74136 -0.69842 -0.66715 -0.64962 -0.63114 -0.62877 -0.60520 -0.58941 -0.55476 -0.54689 -0.53454 -0.52886 -0.51360 -0.50710 -0.48458 -0.47772 -0.47105 -0.46196 -0.45590 -0.44277 -0.43832 -0.43267 -0.43097 -0.42246 -0.41914 -0.41810 -0.40249 -0.39943 -0.37890 -0.37296 -0.36245 -0.35626 -0.35313 -0.34288 -0.33295 -0.32695 -0.31997 -0.29688 -0.28293 -0.27360 -0.26875 -0.26708 -0.25642 -0.25538 -0.05750 -0.04248 -0.03534 -0.03168 -0.02222 -0.01918 0.00133 0.00222 0.01478 0.01867 0.02131 0.03010 0.03320 0.03450 0.04092 0.04498 0.04991 0.05359 0.05613 0.06224 0.06442 0.06887 0.07626 0.07749 0.08647 0.08980 0.09243 0.09755 0.09980 0.10368 0.10672 0.11131 0.11287 0.11586 0.11972 0.12317 0.12434 0.12792 0.13301 0.13482 0.14159 0.14263 0.14695 0.14915 0.15105 0.15539 0.15859 0.15943 0.16294 0.16590 0.17425 0.17586 0.17847 0.18073 0.18263 0.18583 0.18771 0.18966 0.19048 0.19568 0.19666 0.20022 0.20149 0.20275 0.20569 0.20769 0.21086 0.21590 0.21873 0.22228 0.22507 0.22836 0.23008 0.23169 0.23669 0.24071 0.24163 0.24539 0.24551 0.24774 0.25151 0.25399 0.25608 0.25914 0.26509 0.26764 0.26859 0.27240 0.27414 0.27691 0.28341 0.28671 0.28835 0.29334 0.29453 0.29907 0.30066 0.30502 0.31071 0.31679 0.31904 0.32333 0.32553 0.32818 0.33457 0.33521 0.34530 0.34752 0.34949 0.35131 0.35581 0.36130 0.36286 0.36703 0.37037 0.38055 0.38141 0.38523 0.38932 0.39106 0.39791 0.40157 0.40984 0.41100 0.41811 0.41866 0.42369 0.43027 0.43210 0.43716 0.44438 0.44631 0.45273 0.45746 0.46034 0.46472 0.46738 0.46969 0.47211 0.47649 0.48073 0.48516 0.49177 0.49803 0.49899 0.50350 0.50836 0.51283 0.51551 0.52375 0.52882 0.53131 0.53319 0.53727 0.54112 0.54426 0.55160 0.55240 0.55744 0.55981 0.56011 0.56751 0.57003 0.57222 0.57815 0.58244 0.58331 0.58758 0.58967 0.59251 0.59997 0.60197 0.60339 0.60487 0.60870 0.61424 0.62132 0.62535 0.62634 0.63157 0.63298 0.63689 0.64100 0.64868 0.65287 0.65837 0.66237 0.66306 0.66628 0.66931 0.68060 0.68279 0.68899 0.69051 0.70082 0.70172 0.70677 0.71192 0.71782 0.72014 0.72390 0.72736 0.73566 0.73633 0.74089 0.74507 0.75220 0.75666 0.76307 0.77003 0.77829 0.78087 0.78207 0.78635 0.79034 0.79065 0.80232 0.81062 0.81821 0.82019 0.82371 0.82797 0.83229 0.83593 0.84856 0.85358 0.85705 0.86141 0.87821 0.88352 0.88770 0.89383 0.89941 0.90401 0.91337 0.91884 0.92357 0.93143 0.93699 0.94061 0.95053 0.95789 0.96713 0.97242 0.98134 0.98878 0.99763 1.00012 1.01190 1.01962 1.02361 1.03158 1.03701 1.03898 1.04104 1.05596 1.05917 1.06361 1.07030 1.08061 1.08282 1.09186 1.09495 1.09858 1.10945 1.12002 1.12433 1.12860 1.13422 1.13981 1.14676 1.15919 1.15974 1.16310 1.16880 1.17190 1.17597 1.18199 1.18524 1.18732 1.19479 1.19639 1.20443 1.20553 1.21098 1.21369 1.21934 1.22091 1.22955 1.23132 1.23841 1.24375 1.24629 1.24820 1.25598 1.25834 1.26380 1.26857 1.27333 1.27634 1.28116 1.28404 1.29045 1.29717 1.30408 1.30583 1.31451 1.31757 1.31873 1.33123 1.33637 1.33914 1.34701 1.34918 1.35061 1.35381 1.35819 1.36392 1.36782 1.37202 1.37730 1.38316 1.38718 1.39144 1.39601 1.40167 1.40847 1.41163 1.41564 1.42228 1.42596 1.43066 1.43277 1.44613 1.45107 1.45594 1.46462 1.46720 1.47098 1.47921 1.48742 1.48980 1.49699 1.50287 1.51209 1.51967 1.52971 1.53695 1.54047 1.54607 1.55186 1.55781 1.56431 1.57293 1.57921 1.58767 1.59511 1.59840 1.61267 1.61436 1.62084 1.62806 1.63164 1.63632 1.64686 1.64909 1.65663 1.66718 1.66952 1.67676 1.68494 1.68604 1.69898 1.70398 1.71336 1.71893 1.72119 1.72928 1.74955 1.75405 1.76786 1.77753 1.79680 1.79796 1.80907 1.81649 1.82727 1.83785 1.84323 1.84534 1.85486 1.86488 1.88812 1.91014 1.91091 1.91979 1.92537 1.93112 1.94707 1.95245 1.95804 1.96003 1.97571 1.99269 1.99629 2.00373 2.01788 2.01954 2.02781 2.03253 2.04343 2.05595 2.05781 2.07059 2.07078 2.09031 2.09732 2.10958 2.11093 2.13154 2.13686 2.14449 2.15888 2.16603 2.17283 2.18195 2.19267 2.20240 2.20524 2.20828 2.22533 2.23792 2.24350 2.24810 2.26022 2.26854 2.29141 2.30066 2.31523 2.33302 2.33606 2.35755 2.36707 2.37412 2.39859 2.40700 2.41651 2.42047 2.42738 2.43099 2.43611 2.44789 2.45971 2.46918 2.48822 2.50197 2.51299 2.51492 2.53387 2.56370 2.56936 2.58119 2.59494 2.60471 2.61950 2.63301 2.64042 2.65223 2.66674 2.67738 2.68545 2.69341 2.70789 2.71348 2.72505 2.73394 2.75032 2.77061 2.78426 2.79228 2.79960 2.80477 2.81395 2.81951 2.82730 2.83184 2.83486 2.84294 2.84865 2.85283 2.86275 2.86352 2.86917 2.87613 2.88591 2.89015 2.89829 2.90571 2.90858 2.91819 2.92360 2.93310 2.93945 2.94204 2.96093 2.98092 2.98361 2.98960 2.99305 3.00527 3.01222 3.01870 3.03904 3.04659 3.05590 3.06555 3.06768 3.07493 3.08575 3.09732 3.10452 3.11703 3.11971 3.13063 3.14782 3.15360 3.16487 3.17564 3.18209 3.18593 3.19192 3.20599 3.21350 3.22528 3.23288 3.24382 3.25455 3.26187 3.27216 3.27293 3.28374 3.29459 3.29739 3.30078 3.30581 3.31263 3.31969 3.32392 3.33565 3.34035 3.36084 3.36300 3.36424 3.37539 3.37761 3.38508 3.40360 3.40828 3.41187 3.42879 3.44650 3.44861 3.45611 3.46407 3.47453 3.49143 3.50328 3.51307 3.51470 3.51706 3.53351 3.54099 3.56037 3.56631 3.57329 3.58442 3.58871 3.59513 3.60792 3.61777 3.61856 3.63338 3.64656 3.64856 3.65715 3.66976 3.67613 3.69314 3.70408 3.72394 3.73459 3.74378 3.74495 3.75834 3.76369 3.76637 3.77221 3.79064 3.79538 3.80735 3.81096 3.82377 3.84488 3.84765 3.86478 3.88669 3.90967 3.92803 3.93499 3.94784 3.96039 3.96604 3.98789 4.02465 4.03236 4.06554 4.09661 4.10012 4.11325 4.12666 4.13728 4.14492 4.15714 4.16041 4.17364 4.18510 4.19216 4.20038 4.20451 4.21137 4.22456 4.23757 4.24215 4.24549 4.25548 4.26095 4.27026 4.29359 4.30236 4.30756 4.32407 4.33144 4.33524 4.34128 4.34524 4.35817 4.37276 4.38828 4.39385 4.39846 4.40466 4.40804 4.41810 4.42935 4.44273 4.44848 4.45277 4.46658 4.46935 4.47772 4.48632 4.50417 4.51584 4.53907 4.54780 4.55876 4.56866 4.57465 4.59521 4.60136 4.61457 4.64465 4.65043 4.67006 4.68582 4.69223 4.70536 4.70928 4.72778 4.73880 4.74585 4.76140 4.77168 4.80368 4.81032 4.82884 4.84420 4.85746 4.87947 4.91408 4.91703 4.92873 4.93376 4.96158 4.97508 4.98311 5.01632 5.02397 5.04538 5.07001 5.16186 5.21548 5.23256 5.24324 5.26128 5.29264 5.30942 5.31065 5.32995 5.34719 5.39011 5.39775 5.43325 5.48841 5.50258 5.53844 5.56367 5.58647 5.61842 5.65236 5.67832 5.69462 5.78806 5.80940 5.83363 5.86508 5.88334 5.89783 5.91980 5.93902 5.95096 5.96927 5.97816 5.99071 5.99429 6.01733 6.07764 6.16784 6.20883 6.29806 6.44283 6.47083 6.52970 6.60327 6.62592 6.65725 6.74285 6.74580 6.82384 6.85927 6.91562 7.03789 7.09335 7.09687 7.10825 7.11469 7.12533 7.14566 7.15808 7.16453 7.16893 7.19626 7.20343 7.22346 7.24835 7.26829 7.27503 7.28282 7.29992 7.30648 7.31766 7.33469 7.34782 7.36576 7.37041 7.37389 7.40595 7.41693 7.42592 7.44011 7.44253 7.44754 7.45732 7.46719 7.47608 7.47829 7.48829 7.50798 7.52489 7.54889 7.55567 7.58014 7.60067 7.61642 7.62895 7.63588 7.63977 7.66448 7.68730 7.70388 7.71363 7.74376 7.81736 7.84224 7.85976 7.86136 7.86323 7.87255 7.89233 7.90159 7.92236 7.95360 7.96953 7.98610 7.99632 8.00157 8.04180 8.07960 8.09278 8.11241 8.13827 8.19694 8.27143 8.27933 8.28648 8.32198 8.32992 8.35805 8.38632 8.42018 8.45145 8.47689 8.49692 8.51836 8.66300 8.83887 8.92426 8.99537 9.36900 9.38227 10.12333 10.37240 10.39704 10.49491 10.52624 10.66707 10.70089 11.00959 11.11803 11.27066 11.66349 14.49709 14.54391 14.56377 14.87784 15.12595 19.32744 19.34596 19.38269 19.47714 19.73245 24.02396 24.10004 24.46393 24.55768 24.92422 24.95854 24.98272 24.98952 25.08731 25.20885 25.34005 25.39217 25.39923 25.41935 25.56179 25.78118 25.81162 26.30643 27.23957 28.49985 36.27133 36.35086 50.31213 67.01976 216.15410 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl F O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.619155 -0.563216 -0.828018 -0.957500 -0.968289 1.134446 1.047423 0.256574 0.736017 -0.199516 -0.277332 0.832946 -0.373459 -0.431663 0.118143 -0.420826 -0.334375 -0.561618 -0.287999 0.085732 -0.262397 0.657384 0.165820 0.182145 0.212029 0.299892 0.188389 0.182464 0.170356 0.168196 0.159005 0.156694 0.161765 0.169943 -0.00000 -2.4675 -3.5802 -0.5288 4.3802 -147.4926 -132.8012 -131.7833 -8.3239 -5.4832 5.6307 -10.1336 4.5578 5.5757 -8.3239 -5.4832 5.6307 62.1419 -78.1419 33.0770 -0.8571 -25.5194 8.8524 -44.5612 -5.3507 -27.8906 21.2498 -5307.2925 -3132.7145 -967.5732 -70.9807 -41.0682 -77.8066 2.9700 38.3297 57.9033 -1211.3247 -934.9920 -661.8122 -20.0293 -46.8491 -18.0591 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FLEROVIO PAULAPLA 2021-11-16T00:00:00.000 0 Single Point nuarimol CONF16water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1400.1787374 RMSD=5.223e-09 Dipole=1.175906,1.0255783,-0.7315461 Quadrupole=-7.1200316,4.3360415,2.7839901,-3.1342298,6.8128707,-4.5050891 PG=C01 [X(C17H12Cl1F1N2O1)] 0 -2.639290567 1.3355211681 1.6820130654 0 5.0946148572 -1.3908603655 -1.6253941716 0 0.2880431579 0.4156981604 1.9959447825 0 -2.6891978794 -2.1706251349 -0.7194275299 0 -1.8926128563 -3.0826199007 1.334558273 0 0.0881078268 0.0793217492 0.6093821374 0 1.4347552384 -0.3581860352 -0.0005149349 0 -0.4518991849 1.366315262 -0.0461544962 0 -0.9366841339 -1.0579207261 0.4806587894 0 2.6161476035 0.2329648074 0.4654557069 0 1.5162257099 -1.2980156559 -1.0323678285 0 -1.6372920269 1.9923938679 0.3780352981 0 0.2208371253 1.9601460956 -1.120225537 0 -1.8104510778 -1.166582076 -0.5979274295 0 -1.0212568625 -2.0704973795 1.4314493705 0 3.853408577 -0.1097678124 -0.0733402107 0 2.7455246045 -1.6503231077 -1.5878695151 0 -2.1108855044 3.1564964409 -0.2209722357 0 -0.2427970155 3.1215763734 -1.7334709075 0 3.8866780351 -1.047259904 -1.0913164714 0 -1.4101284766 3.7261580019 -1.2802804875 0 -2.6859204046 -3.0770046225 0.2600073487 0 2.574942795 0.9753976217 1.251550976 0 0.6254488666 -1.7700260782 -1.424122835 0 1.1275106012 1.5029922075 -1.4911067804 0 0.8537783142 -0.2540999858 2.4026060089 0 -1.8093868829 -0.4266177178 -1.3904400844 0 -0.379026078 -2.0731375347 2.3042457991 0 4.7710084474 0.3412698595 0.283359139 0 2.8163942491 -2.3792966731 -2.38536043 0 -3.026458915 3.6086404459 0.1386610239 0 0.3104573405 3.5465393899 -2.5624800787 0 -1.7838789667 4.6308743262 -1.7450115802 0 -3.3973545942 -3.8904894128 0.1750512256