Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization fenarimol CONF8 octanol EM64L-G16RevC.01 18-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 85 85 572 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C17H12Cl2N2O)] C1[X(C17H12Cl2N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6422,.5558,-2.2367;-5.3152,.2443,.3156;.8607,-.3215,2.2339;1.3909,-3.2939,-1.2087;3.2114,-2.8708,.2266;.6819,-.1668,.8421;-.8194,-.0562,.5968;1.477,1.0411,.3241;1.3261,-1.4131,.2471;-1.631,-1.1495,.8989;-1.4316,1.1396,.2441;1.5376,1.4099,-1.0219;2.2376,1.7951,1.2151;.77,-2.2214,-.7319;2.5858,-1.7999,.6911;-3.0094,-1.0698,.8046;-2.8129,1.2415,.1572;2.3066,2.4791,-1.4564;3.0107,2.8669,.7958;-3.5917,.1313,.4297;3.0472,3.2121,-.5443;2.58,-3.5682,-.7048;-1.195,-2.0869,1.2205;-.8452,2.0254,.0403;2.2404,1.5374,2.2643;.3421,.349,2.6956;-.2072,-2.0139,-1.1494;3.1133,-1.2296,1.4476;-3.6189,-1.9337,1.0319;-3.2681,2.1824,-.1197;2.3262,2.7359,-2.507;3.5859,3.426,1.5216;3.6475,4.0442,-.8869;3.0879,-4.4444,-1.0907; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2860965/Gau-3166.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2860965/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/octanol/CONF8/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 fenarimol CONF8 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 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 34.9688527 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 3 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 1.7341 1.731 1.4118 0.9653 1.3278 1.3203 1.3244 1.3238 1.5252 1.5362 1.5239 1.3947 1.3889 1.3969 1.3932 1.386 1.3906 1.384 1.0827 1.3877 1.0817 1.3868 1.3864 1.0804 1.0827 1.0843 1.3864 1.0815 1.3832 1.0813 1.3847 1.0817 1.3844 1.0817 1.0818 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 109.1123 116.867 116.5843 106.9289 110.6718 103.9903 113.4642 114.3727 107.019 118.7543 122.4945 118.2518 123.7073 119.5045 116.726 125.6682 119.0648 115.2648 121.3116 120.5761 118.1115 121.1879 120.9246 117.8831 121.5056 116.5273 121.9659 121.9617 119.5648 118.4696 122.4821 116.0001 121.5167 122.7395 116.1195 121.141 119.1183 120.0682 120.8102 119.2857 119.9306 120.7836 119.8886 119.8244 120.2869 120.0158 119.5458 120.4379 119.5088 119.6838 120.8051 119.4401 119.6983 120.8615 126.0593 117.0083 116.9323 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -48.6054 75.4293 -169.9634 0.0845 -179.5483 -0.2815 179.8605 0.4903 -179.4997 -0.0014 179.8568 -64.1416 107.6046 173.556 -14.6977 50.3984 -137.8554 177.3024 0.2677 -62.4954 120.47 64.614 -112.4206 133.4727 -47.0909 17.2206 -163.343 -109.3511 70.0854 174.4787 -5.1965 2.3794 -177.2958 -173.5106 5.7189 -1.7248 177.5046 2.8267 -177.588 179.9372 -0.4775 177.7397 -1.5249 0.5015 -178.7631 179.8018 -0.5853 0.3465 179.9594 179.8573 -0.1532 -0.6489 179.3406 -1.4105 179.2423 178.2726 -1.0746 0.1237 -179.9657 -179.1285 0.7821 179.842 -0.2454 0.2372 -179.8503 -0.2859 179.9693 178.9865 -0.7584 -179.7166 -0.2614 -0.3744 179.0809 -179.65 0.8957 0.4402 -179.0141 0.0022 179.8761 -179.9099 -0.036 0.0212 -179.8513 179.7637 -0.1087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 594 A 572 A 922 594 2016.8124013843 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= 572 RedAO= T EigKep= 1.27D-06 NBF= 572 NBsUse= 567 1.00D-06 EigRej= 9.40D-07 NBFU= 567 Berny optimization. local minimum Step number 11 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00303 0.01047 0.01272 0.01424 0.01502 0.01599 0.01752 0.02052 0.02145 0.02210 0.02230 0.02235 0.02250 0.02264 0.02274 0.02278 0.02282 0.02284 0.02286 0.02291 0.02292 0.02299 0.02375 0.02401 0.02560 0.02686 0.02759 0.03528 0.05048 0.06802 0.08665 0.10287 0.15662 0.15816 0.15937 0.16000 0.16000 0.16000 0.16000 0.16008 0.16016 0.16027 0.16116 0.16458 0.19410 0.20344 0.21224 0.22003 0.22100 0.22669 0.23209 0.23379 0.23504 0.23947 0.24574 0.24996 0.25344 0.26945 0.27666 0.28412 0.30120 0.31584 0.32251 0.33690 0.35501 0.35582 0.35713 0.35760 0.35784 0.35791 0.35798 0.35818 0.35833 0.35959 0.36142 0.39988 0.42000 0.43230 0.43291 0.43563 0.45337 0.45464 0.46678 0.47311 0.47741 0.47805 0.47989 0.48075 0.48260 0.49569 0.54271 0.56343 0.57559 0.59156 0.61281 0.62925 -9.95650278e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 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 3.34488 3.33717 2.72711 1.82757 2.53224 2.51765 2.52490 2.52454 2.90161 2.92733 2.90186 2.64877 2.63690 2.65370 2.64580 2.62895 2.63829 2.62686 2.04740 2.63525 2.04473 2.63131 2.63089 2.04302 2.04639 2.04971 2.63037 2.04607 2.62358 2.04609 2.62886 2.04645 2.62885 2.04841 2.04832 2.05066 1.89518 2.03506 2.02941 1.86317 1.92237 1.80149 1.98330 2.00056 1.88368 2.06639 2.14384 2.06814 2.16679 2.08259 2.03314 2.18960 2.07377 2.01967 2.11607 2.09437 2.07272 2.11321 2.10641 2.06355 2.12686 2.02415 2.13213 2.13083 2.07434 2.07792 2.13652 2.02841 2.11824 2.14188 2.03768 2.10363 2.07357 2.10366 2.10595 2.07687 2.10018 2.10614 2.09122 2.08682 2.10515 2.09453 2.08687 2.10178 2.08101 2.08406 2.11808 2.08450 2.08900 2.10968 2.20371 2.04057 2.03890 -0.82252 1.33828 -2.93744 -0.00511 3.13054 -0.00596 3.13860 0.00614 -3.13346 0.00545 -3.13911 -1.05542 1.97927 3.10508 -0.14341 0.92758 -2.32092 3.04614 -0.05483 -1.14768 2.03454 1.09133 -2.00963 2.28434 -0.87710 0.26535 -2.89609 -1.96377 1.15798 3.07000 -0.06343 0.03059 -3.10283 -3.06162 0.07561 -0.02703 3.11020 0.04510 -3.10746 -3.13607 -0.00545 3.11104 -0.01567 0.00702 -3.11969 3.13742 0.00206 0.01513 -3.12023 -3.13936 0.00017 -0.01572 3.12381 -0.01221 3.13393 3.12131 -0.01574 0.00531 -3.13604 -3.13202 0.00981 3.13311 -0.00846 0.00188 -3.13969 -0.00503 -3.14136 3.12165 -0.01467 3.13961 -0.01048 -0.00653 3.12656 -3.13620 0.01390 0.00514 -3.12793 0.00042 3.13993 -3.14119 -0.00168 0.00111 -3.13838 3.13739 -0.00210 0.00002 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 -0.00002 0.00001 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00004 0.00003 -0.00008 -0.00001 -0.00002 0.00003 -0.00000 -0.00002 -0.00000 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00012 -0.00007 -0.00005 -0.00006 0.00004 -0.00008 -0.00008 -0.00001 0.00003 0.00012 0.00011 -0.00019 -0.00015 -0.00023 -0.00019 -0.00018 -0.00015 0.00020 0.00034 0.00023 0.00037 0.00015 0.00029 0.00018 0.00011 0.00019 0.00012 0.00021 0.00014 0.00002 0.00001 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00005 -0.00006 0.00004 -0.00019 -0.00009 -0.00003 -0.00002 0.00009 0.00011 0.00008 -0.00003 0.00015 0.00004 -0.00004 -0.00008 -0.00011 -0.00015 0.00001 0.00000 0.00002 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0.00001 -0.00005 0.00002 0.00003 -0.00029 -0.00046 -0.00053 -0.00008 0.00029 0.00000 0.00050 -0.00007 -0.00016 0.00007 -0.00042 -0.00025 -0.00028 -0.00007 -0.00010 -0.00007 -0.00010 0.00013 -0.00020 -0.00000 -0.00033 0.00013 -0.00021 0.00005 0.00020 -0.00008 0.00007 -0.00005 0.00011 -0.00010 -0.00005 -0.00006 -0.00002 0.00010 0.00004 0.00008 0.00001 -0.00026 -0.00028 0.00006 0.00004 0.00019 0.00017 -0.00012 -0.00014 0.00023 -0.00016 0.00008 -0.00031 -0.00014 -0.00005 0.00000 0.00010 -0.00001 0.00003 -0.00006 -0.00002 -0.00003 -0.00004 0.00004 0.00002 0.00001 0.00009 0.00003 0.00011 0.00013 0.00010 0.00014 0.00011 -0.00004 0.00007 -0.00008 0.00003 0.00006 -0.00005 0.00007 -0.00003 -0.00003 0.00009 -0.00011 0.00001 -0.00005 -0.00018 -0.00002 -0.00015 0.00004 0.00002 0.00009 0.00002 0.00002 0.00001 0.00003 0.00001 0.00000 -0.00005 0.00004 0.00002 -0.00003 0.00003 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00000 -0.00003 -0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00002 0.00001 -0.00000 -0.00008 0.00011 -0.00006 0.00011 -0.00006 0.00008 -0.00010 0.00002 0.00004 -0.00005 0.00002 -0.00001 0.00003 -0.00002 -0.00003 0.00001 0.00002 0.00001 -0.00005 0.00004 0.00003 -0.00001 -0.00002 -0.00001 -0.00005 0.00005 0.00001 -0.00000 -0.00000 0.00002 0.00001 -0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00004 0.00001 0.00002 -0.00040 -0.00053 -0.00058 -0.00014 0.00033 -0.00008 0.00042 -0.00008 -0.00014 0.00019 -0.00031 -0.00044 -0.00043 -0.00030 -0.00029 -0.00025 -0.00024 0.00033 0.00013 0.00023 0.00003 0.00028 0.00008 0.00023 0.00031 0.00011 0.00019 0.00016 0.00024 -0.00008 -0.00005 -0.00008 -0.00004 0.00009 0.00006 0.00010 0.00007 -0.00032 -0.00024 -0.00013 -0.00005 0.00015 0.00015 -0.00003 -0.00003 0.00031 -0.00019 0.00023 -0.00027 -0.00019 -0.00013 -0.00011 -0.00005 0.00000 0.00003 -0.00003 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00014 0.00018 0.00006 0.00010 0.00010 0.00007 0.00010 0.00007 -0.00004 0.00006 -0.00007 0.00003 0.00007 -0.00004 0.00006 -0.00004 0.00001 0.00008 -0.00003 0.00004 -0.00009 -0.00015 -0.00006 -0.00013 3.34492 3.33719 2.72719 1.82759 2.53227 2.51766 2.52493 2.52455 2.90161 2.92728 2.90190 2.64878 2.63687 2.65373 2.64580 2.62895 2.63827 2.62686 2.04739 2.63527 2.04473 2.63129 2.63088 2.04303 2.04639 2.04972 2.63039 2.04607 2.62356 2.04609 2.62888 2.04645 2.62884 2.04840 2.04832 2.05067 1.89515 2.03508 2.02942 1.86317 1.92229 1.80159 1.98324 2.00067 1.88361 2.06647 2.14375 2.06816 2.16683 2.08253 2.03316 2.18958 2.07380 2.01965 2.11604 2.09438 2.07274 2.11322 2.10636 2.06359 2.12689 2.02414 2.13211 2.13082 2.07429 2.07798 2.13653 2.02841 2.11824 2.14190 2.03769 2.10360 2.07358 2.10368 2.10592 2.07684 2.10021 2.10614 2.09122 2.08682 2.10515 2.09452 2.08686 2.10180 2.08100 2.08406 2.11809 2.08452 2.08898 2.10968 2.20368 2.04058 2.03892 -0.82293 1.33775 -2.93802 -0.00525 3.13087 -0.00604 3.13902 0.00606 -3.13360 0.00564 -3.13942 -1.05586 1.97884 3.10478 -0.14370 0.92733 -2.32116 3.04647 -0.05469 -1.14745 2.03458 1.09161 -2.00955 2.28457 -0.87679 0.26546 -2.89590 -1.96361 1.15822 3.06991 -0.06347 0.03051 -3.10288 -3.06153 0.07566 -0.02693 3.11026 0.04477 -3.10770 -3.13621 -0.00550 3.11120 -0.01552 0.00699 -3.11972 3.13773 0.00188 0.01536 -3.12049 -3.13955 0.00004 -0.01582 3.12376 -0.01221 3.13396 3.12128 -0.01574 0.00527 -3.13608 -3.13203 0.00981 3.13325 -0.00828 0.00194 -3.13959 -0.00494 -3.14128 3.12175 -0.01460 3.13957 -0.01042 -0.00660 3.12659 -3.13614 0.01387 0.00521 -3.12797 0.00043 3.14001 -3.14123 -0.00164 0.00102 -3.13853 3.13733 -0.00223 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.001329 0.000360 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.970001e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 1.77 1.766 1.4431 0.9671 1.34 1.3323 1.3361 1.3359 1.5355 1.5491 1.5356 1.4017 1.3954 1.4043 1.4001 1.3912 1.3961 1.3901 1.0834 1.3945 1.082 1.3924 1.3922 1.0811 1.0829 1.0847 1.3919 1.0827 1.3883 1.0827 1.3911 1.0829 1.3911 1.084 1.0839 1.0852 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 108.5858 116.6004 116.2767 106.752 110.1437 103.2175 113.6349 114.6238 107.9266 118.3956 122.8332 118.4957 124.1477 119.3235 116.4906 125.4546 118.818 115.7184 121.2419 119.9985 118.7579 121.0781 120.6886 118.2328 121.8601 115.9751 122.1621 122.0876 118.8507 119.0563 122.4134 116.2194 121.3663 122.7207 116.7504 120.5289 118.8065 120.5307 120.6622 118.9956 120.3315 120.6729 119.818 119.5659 120.6161 120.0075 119.5689 120.423 119.2333 119.4078 121.3572 119.4332 119.6911 120.8756 126.2635 116.9162 116.8201 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -47.1272 76.6777 -168.3027 -0.2927 179.367 -0.3417 179.8286 0.3519 -179.534 0.3121 -179.858 -60.4714 113.4037 177.908 -8.2169 53.1462 -132.9788 174.5307 -3.1413 -65.7571 116.5708 62.5287 -115.1433 130.883 -50.2542 15.2033 -165.9339 -112.5157 66.3471 175.8978 -3.6341 1.7527 -177.7792 -175.4181 4.332 -1.5488 178.2013 2.5839 -178.0443 -179.6839 -0.312 178.2495 -0.8978 0.402 -178.7453 179.7608 0.1183 0.8667 -178.7758 -179.8722 0.0095 -0.9004 178.9813 -0.6994 179.5608 178.8382 -0.9016 0.3044 -179.6817 -179.4517 0.5622 179.5141 -0.4847 0.1075 -179.8913 -0.2883 -179.9864 178.8573 -0.8408 179.8866 -0.6005 -0.3741 179.1389 -179.6912 0.7966 0.2948 -179.2173 0.024 179.905 -179.9772 -0.0962 0.0636 -179.816 179.7591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0439915035 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1006999999998 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2.360133 0.000000 5.195574 2.730741 4.203012 5.367863 6.574526 3.818125 2.432715 5.013976 4.419763 1.390077 2.788866 5.581173 5.981099 4.263796 5.699471 0.000000 4.335580 2.730164 4.582479 6.315472 7.316931 3.853876 2.429143 4.322660 4.926666 2.784416 1.394515 4.552867 5.197487 5.038641 6.240925 2.424081 0.000000 2.689017 8.230059 4.891596 5.958239 5.677602 3.891526 4.572506 2.447977 4.406828 5.927774 4.345555 1.392431 2.771009 5.102583 4.775235 6.864289 5.546363 0.000000 4.534795 8.769248 4.122526 6.801774 5.840797 3.847096 4.830343 2.443238 4.699868 6.140789 4.808662 2.767129 1.392205 5.867087 4.731662 7.194129 6.088486 2.402599 0.000000 5.149118 1.765952 4.870729 6.264026 7.480057 4.320207 2.787884 5.175362 5.172714 2.394672 2.397737 5.547145 6.104526 5.079332 6.511094 1.391931 1.388341 6.683385 7.154391 0.000000 4.000743 8.973803 5.027975 6.874376 6.171700 4.379542 5.222734 2.831745 5.060934 6.598927 5.016015 2.408424 2.410528 6.007022 5.196515 7.583170 6.244708 1.391134 1.391129 7.413087 0.000000 4.789741 8.873311 4.730726 1.332283 1.335929 4.216182 5.095546 4.896074 2.682322 5.185273 6.258725 5.126880 5.797152 2.273621 2.269438 6.367575 7.279325 6.156021 6.728705 7.306810 6.889692 0.000000 4.893902 4.864991 2.823904 3.849273 4.683958 2.706129 2.158024 4.226171 2.834310 1.083439 3.389882 5.051312 5.152045 2.847985 3.895791 2.134319 3.867601 6.421262 6.500282 3.372406 7.048123 4.597027 0.000000 3.064472 4.861597 3.739299 5.867670 6.346008 2.804538 2.158481 2.544934 4.058409 3.394097 1.082023 2.658099 3.333581 4.570390 5.167303 3.870575 2.131438 3.502018 4.040009 3.369207 4.114934 6.572839 4.298841 0.000000 4.918674 7.898316 2.302047 6.090679 5.044129 2.710695 3.796021 2.142397 3.738290 4.843828 4.206324 3.368838 1.081118 5.079510 3.776267 5.980727 5.473685 3.851935 2.137533 6.231006 3.383569 6.008032 5.014714 3.870049 0.000000 5.043313 6.209334 0.967108 5.455470 5.006515 1.976755 2.445692 2.749798 3.190492 3.009085 3.224254 4.096830 2.810036 4.307652 3.730157 4.077943 4.239940 5.111456 4.142147 4.579274 5.132242 5.673883 3.120110 3.497565 2.244004 0.000000 3.049527 5.764473 3.933171 2.061677 3.807026 2.864212 2.698160 3.850771 2.162492 2.670241 3.622941 3.955907 5.173248 1.082905 3.364484 3.554135 4.324693 5.288732 6.257610 4.275367 6.309601 3.241839 2.638243 4.207269 5.530636 4.536614 0.000000 4.699364 8.701278 2.586807 3.802399 2.065508 2.718572 4.207822 2.969737 2.159659 4.816686 5.273450 3.852068 3.165265 3.360373 1.084662 6.205685 6.572250 4.691010 4.140934 6.949335 4.815534 3.244895 4.441111 5.302850 3.076794 3.463820 4.292734 0.000000 6.112987 2.872001 4.907216 5.722678 7.039321 4.675554 3.413876 5.980461 5.083135 2.152625 3.871582 6.581150 6.932382 4.784521 6.290224 1.082734 3.404641 7.892635 8.188618 2.155677 8.617393 6.732255 2.461464 4.953233 6.852455 4.818404 4.083115 6.845955 0.000000 4.776689 2.872707 5.476024 7.236398 8.235368 4.726366 3.408735 4.930279 5.850413 3.867138 2.154532 4.981577 5.701938 5.971651 7.142548 3.405286 1.082743 5.767979 6.402768 2.152559 6.435824 8.207838 4.950262 2.453248 6.053714 5.060008 5.237091 7.426818 4.299137 0.000000 2.778957 8.628641 5.868223 6.340790 6.272331 4.753840 5.290153 3.419324 5.116246 6.605609 4.949441 2.144690 3.853811 5.593579 5.516673 7.450571 6.021214 1.082935 3.389995 7.179098 2.154641 6.600286 7.137697 4.099987 4.934769 6.111232 5.693373 5.548843 8.472182 6.132621 0.000000 5.618724 9.535154 4.698391 7.711219 6.534985 4.691632 5.688559 3.415582 5.564761 6.948405 5.667251 3.850995 2.145372 6.804588 5.450078 7.991454 6.898206 3.389702 1.083970 7.953334 2.153465 7.534018 7.267827 4.908948 2.452216 4.620666 7.241728 4.702382 8.964247 7.174700 4.294188 0.000000 4.833859 9.867068 6.076412 7.823706 7.058676 5.463399 6.277174 3.915641 6.104661 7.662070 5.978062 3.389359 3.398660 7.017842 6.162071 8.609393 7.141083 2.145677 2.158181 8.364187 1.083925 7.789177 8.129843 5.016618 4.284604 6.148787 7.319358 5.740123 9.655160 7.224256 2.479567 2.496278 0.000000 5.658947 9.769211 5.771127 2.064339 2.066512 5.301154 6.152129 5.937696 3.767476 6.164242 7.306415 6.088041 6.801785 3.250241 3.245889 7.287588 8.287914 7.035721 7.666543 8.260375 7.774401 1.085164 5.522232 7.623439 7.010219 6.721266 4.117556 4.122413 7.566899 9.212234 7.398463 8.445017 8.618723 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8479,-.6127,2.21;-5.4794,-.2176,.2274;.5526,.3539,-2.3207;1.3724,3.2982,1.1158;3.1284,2.8196,-.4181;.4907,.1573,-.8924;-.9959,.045,-.5251;1.3258,-1.0832,-.488;1.195,1.4031,-.3356;-1.8358,1.1315,-.8056;-1.5688,-1.1317,-.041;1.5585,-1.4783,.8393;1.9381,-1.8522,-1.485;.7024,2.2258,.6723;2.4458,1.754,-.847;-3.205,1.0625,-.5761;-2.9408,-1.2215,.1919;2.3495,-2.5793,1.1571;2.7304,-2.957,-1.1848;-3.7418,-.1185,-.0714;2.9392,-3.3239,.1407;2.5513,3.543,.5454;-1.4215,2.0445,-1.2164;-.9575,-2.0016,.1599;1.8013,-1.5697,-2.5196;-.0289,-.2912,-2.7461;-.25,2.0265,1.1474;2.9109,1.1567,-1.6238;-3.8422,1.9112,-.7904;-3.3719,-2.1389,.5726;2.4995,-2.8475,2.1955;3.1852,-3.5235,-1.9893;3.5558,-4.1796,.3905;3.097,4.4119,.8987; 0.3328461 0.1834683 0.1475331 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= 589 589 589 589 589 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= 572 RedAO= T EigKep= 1.06D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 9.15D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 587 587 587 587 587 MxSgAt= 34 MxSgA2= 34. 1 4.98924135e-02 -2.07156860e+00 -9.09574046e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 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 -0.007066721 -0.005831696 -0.013107090 -0.015257733 0.000987180 -0.001073489 0.003143449 -0.002728135 0.016814823 -0.005709900 -0.007340039 -0.008978850 0.011778014 -0.003588455 0.003875310 -0.002313611 0.001052971 -0.011438245 -0.000802789 -0.000014838 0.001477833 0.000677924 0.000886307 0.001436466 0.000263523 -0.002232699 0.001022201 0.001037485 -0.004966195 0.001031859 0.001702548 0.005067349 -0.000330354 0.003678702 0.003835071 0.003647109 0.000893512 0.000304964 0.005161946 -0.008752049 0.004906833 -0.000403003 0.001284568 0.007562647 0.006415099 -0.001794087 -0.004439606 0.001719782 -0.000892693 0.004832048 -0.001495954 0.001161242 0.002308740 -0.004235596 0.002286334 0.002249544 0.003410526 0.007435256 -0.000630668 0.000172447 0.002559189 0.003727819 -0.001852446 0.005491876 -0.008815549 -0.004083604 0.001133899 -0.000047371 0.000202088 0.001015495 -0.000028735 -0.000391108 -0.000914608 -0.001194446 0.000554175 -0.000745641 0.001038343 0.000998544 0.000070047 0.000667400 0.000144505 -0.001192997 0.001401742 0.000424212 -0.001162013 -0.000518221 0.000142026 -0.001046209 0.000812695 -0.000343194 -0.000386233 -0.000187574 -0.001068819 0.000895181 0.000871647 0.001089720 0.000888408 0.001248344 -0.000500423 0.000640632 -0.001197417 -0.000438498 0.016814823 0.004345727 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1760.47276770359 -1760.47278268894 -0.000014985344 -1760.47278276639 -0.000000077455 -1760.47278287316 -0.000000106766 -1760.47278288123 -0.000000008075 -1760.47278288193 -0.000000000697 -1760.47278288224 -0.000000000313 -1760.47278288236 -0.000000000121 -1760.47278288231 0.000000000056 -1760.47278288217 0.000000000143 -1760.47278288 10 1.754669664605e+03 -8.139931127843e+03 2.625203644329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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) PT87863.700S 2021-11-18T16:34:10.000 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 Cl 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 0.035013 0.371848 -0.169252 -0.128075 -0.160413 0.104411 0.381735 -0.042268 0.822556 -0.468735 -0.692209 -0.609964 -0.072630 -0.501572 -0.067358 -0.709029 -0.425803 0.250583 -0.587288 0.681448 -0.224048 0.035640 0.180959 0.194080 0.156663 0.243221 0.193446 0.180682 0.176397 0.174421 0.175031 0.162619 0.166586 0.171305 -0.00000 -101.56037 -101.55972 -19.14218 -14.32825 -14.32787 -10.27512 -10.24826 -10.24533 -10.24477 -10.22911 -10.22899 -10.20864 -10.20650 -10.20035 -10.19175 -10.19143 -10.19083 -10.19054 -10.19028 -10.18696 -10.18667 -10.18396 -9.47493 -9.47488 -7.23938 -7.23927 -7.22989 -7.22976 -7.22950 -7.22935 -1.04930 -0.99776 -0.90519 -0.90000 -0.89946 -0.85293 -0.84575 -0.82394 -0.77977 -0.76678 -0.75594 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0.23298 0.23543 0.23926 0.24043 0.24255 0.24566 0.24872 0.25110 0.25528 0.25658 0.25830 0.26362 0.26626 0.26918 0.27523 0.27603 0.28038 0.28060 0.28507 0.29081 0.29107 0.29537 0.30131 0.30489 0.30734 0.30908 0.31418 0.31965 0.32243 0.32824 0.33226 0.33643 0.33825 0.34323 0.34861 0.35083 0.35625 0.36105 0.36437 0.37100 0.37643 0.38575 0.39390 0.39561 0.40245 0.41464 0.42825 0.43884 0.45106 0.45784 0.46008 0.46242 0.46800 0.48849 0.49894 0.50698 0.51321 0.51920 0.52810 0.52868 0.53247 0.53877 0.54305 0.54643 0.55932 0.57066 0.57102 0.58017 0.58222 0.58821 0.59299 0.59584 0.60125 0.60953 0.61204 0.61343 0.62535 0.63229 0.63821 0.64051 0.65186 0.65974 0.66345 0.66811 0.67128 0.67619 0.67876 0.68581 0.69166 0.69406 0.69555 0.70498 0.70834 0.71792 0.72232 0.72425 0.73135 0.73590 0.74112 0.74241 0.75086 0.75528 0.76239 0.77220 0.77611 0.78472 0.79429 0.79954 0.81822 0.82835 0.83475 0.83703 0.84293 0.84579 0.84981 0.85444 0.86134 0.86508 0.87349 0.87465 0.87697 0.88087 0.88629 0.89318 0.89906 0.90191 0.91333 0.91925 0.92397 0.93239 0.93601 0.94563 0.94689 0.95285 0.95789 0.96633 0.97566 0.98108 0.98422 0.99537 0.99999 1.01163 1.02065 1.03210 1.03867 1.04132 1.04732 1.05725 1.05878 1.07675 1.08233 1.09353 1.10446 1.11031 1.11758 1.12361 1.13561 1.14739 1.15937 1.16048 1.16383 1.16945 1.19030 1.19917 1.21791 1.24091 1.25785 1.27453 1.28860 1.29593 1.30084 1.30781 1.31786 1.32661 1.33399 1.35722 1.36956 1.37482 1.38817 1.39791 1.43139 1.43803 1.44476 1.44954 1.49095 1.49620 1.51765 1.53574 1.53709 1.54220 1.55091 1.55552 1.56691 1.56862 1.57715 1.58695 1.58842 1.59748 1.61054 1.61135 1.62117 1.62935 1.64226 1.66481 1.67331 1.68730 1.69494 1.70468 1.71114 1.72356 1.72972 1.74697 1.75187 1.75509 1.77043 1.78917 1.79627 1.79920 1.80621 1.81447 1.83420 1.84807 1.85149 1.86186 1.88577 1.89837 1.90554 1.91412 1.92046 1.92327 1.92924 1.94137 1.94986 1.95731 1.96879 1.97278 1.97774 1.98607 1.99143 2.00295 2.01766 2.03290 2.03953 2.04760 2.05945 2.06392 2.08204 2.09104 2.11488 2.12991 2.14478 2.15720 2.17368 2.19511 2.20120 2.23226 2.24101 2.25822 2.27971 2.28491 2.29707 2.30828 2.32246 2.32611 2.32791 2.33720 2.34571 2.35316 2.38122 2.40117 2.41191 2.41762 2.42822 2.44172 2.45370 2.45664 2.48557 2.50656 2.51825 2.53981 2.57584 2.57751 2.62188 2.62772 2.63468 2.64321 2.67628 2.67995 2.69376 2.70831 2.72473 2.72742 2.73632 2.74003 2.74729 2.75254 2.76035 2.77110 2.77826 2.78392 2.79382 2.80066 2.80759 2.82273 2.82380 2.83707 2.83967 2.84322 2.85057 2.86554 2.87540 2.88304 2.89300 2.89975 2.91514 2.91887 2.92983 2.93774 2.94657 2.94862 2.95958 3.00108 3.01557 3.02265 3.03085 3.04867 3.09437 3.10107 3.11113 3.14033 3.17016 3.19439 3.20103 3.21549 3.24100 3.26205 3.34456 3.36032 3.39432 3.40011 3.40779 3.42573 3.45372 3.49546 3.52030 3.55625 3.57775 3.59132 3.61629 3.63087 3.67924 3.68425 3.70017 3.76151 3.78608 3.84500 3.87031 3.91530 3.93215 3.95528 3.99701 4.03547 4.07619 4.13412 4.15652 4.16262 4.17536 4.18660 4.30225 4.37766 4.45555 4.50484 4.83514 4.84360 4.95097 5.21110 5.28510 5.44474 5.66408 9.77425 9.90337 23.53260 23.60297 23.78051 23.81177 23.92559 23.93000 23.95057 23.96457 23.97979 24.00953 24.04335 24.05964 24.08639 24.09601 24.10148 24.17394 24.18215 25.83211 26.02989 26.11893 26.42003 26.58007 26.83522 35.62143 35.65451 49.98561 215.76567 215.91950 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 Cl 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 0.083563 0.387623 -0.182345 -0.122147 -0.155335 0.372888 0.048286 0.426207 0.670821 -0.336968 -0.635998 -0.872796 -0.086299 -0.674397 -0.075298 -0.892075 -0.374309 0.195786 -0.553015 0.686974 -0.160203 0.027577 0.182343 0.197806 0.157990 0.249569 0.198205 0.188425 0.179786 0.177174 0.179765 0.165607 0.169167 0.175624 -0.00000 1.03586809e-01 -2.12481131e+00 -9.39734695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2633 -5.4007 -2.3886 5.9112 -155.2818 -137.0906 -141.1737 -16.7156 2.2650 -0.0205 -10.7664 7.4248 3.3416 -16.7156 2.2650 -0.0205 29.5876 -57.3146 -17.2218 4.3963 -42.3279 6.3050 0.7152 -29.6705 -4.6216 17.0132 -6470.1372 -3027.9418 -1148.8427 -219.4255 43.0242 -137.8808 -54.7914 -12.4543 18.4188 -1367.9968 -1181.3820 -722.8470 25.0739 42.2598 -55.0854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1760.4727829 5.278E-9 1.372E-5 -8.0001486,5.2462762,2.7538725,12.4804942,-0.7930077,-1.3018367 C01 [X(C17H12Cl2N2O1)] 0.2181006 2.1363075 0.8929037 -0.000004613 -0.000006632 -0.000021573 -0.000011667 -0.000003745 0.000005076 0.000010175 0.000005963 0.000043197 0.000003612 -0.000011918 0.000018174 -0.000001105 -0.000004802 -0.000011696 -0.000021036 0.000000521 -0.000040810 -0.000004845 0.000019772 0.000014951 -0.000009757 -0.000023963 0.000003519 0.000040702 0.000002706 0.000000996 -0.000007609 -0.000015602 0.000001213 0.000016612 -0.000015516 0.000002647 0.000002002 0.000021468 -0.000002525 0.000005596 0.000012069 0.000001552 0.000020862 0.000034942 -0.000027849 -0.000025957 0.000005857 -0.000006406 0.000006570 -0.000006249 0.000006866 -0.000027683 -0.000005073 0.000003454 -0.000009762 -0.000015120 -0.000015630 -0.000004712 0.000004577 -0.000017918 0.000025173 0.000015966 0.000008350 0.000002597 -0.000003397 0.000008307 -0.000005027 -0.000027663 0.000021725 0.000001136 0.000007592 0.000002490 0.000006691 -0.000003144 -0.000001407 -0.000004350 -0.000002586 0.000003003 0.000010587 0.000017497 0.000004761 -0.000009412 -0.000014146 0.000016742 0.000004245 0.000007481 0.000001561 -0.000000779 0.000003644 0.000007643 -0.000003475 -0.000004819 0.000004092 -0.000006793 -0.000000108 -0.000004555 0.000002788 -0.000002230 -0.000008173 -0.000008719 0.000001892 -0.000010310 0.000007954 0.000004766 -0.000011468 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7412,.5442,-2.3036;-5.3571,.2457,.3124;.8957,-.3565,2.2476;1.3364,-3.3567,-1.2101;3.2427,-2.8762,.1317;.6918,-.1789,.83;-.8232,-.0555,.6128;1.4935,1.0466,.3252;1.3244,-1.4399,.2236;-1.6407,-1.1288,.9927;-1.4309,1.1206,.1715;1.5947,1.4208,-1.0246;2.2106,1.8226,1.2438;.7248,-2.271,-.7172;2.6171,-1.7974,.6114;-3.0254,-1.0479,.9014;-2.8184,1.2222,.0769;2.36,2.5086,-1.4368;2.979,2.9144,.8489;-3.5991,.1318,.4359;3.0563,3.2606,-.4962;2.5644,-3.6065,-.7579;-1.1958,-2.0405,1.3731;-.8347,1.9809,-.1029;2.1763,1.5559,2.2909;.3663,.3007,2.7198;-.2688,-2.0679,-1.0968;3.1638,-1.1945,1.3284;-3.6457,-1.8867,1.1914;-3.277,2.1389,-.272;2.4069,2.7608,-2.4889;3.5181,3.4869,1.595;3.6526,4.1061,-.8195;3.0634,-4.4861,-1.1515; Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization fenarimol CONF8 octanol EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] 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 0 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7412,.5442,-2.3036;-5.3571,.2457,.3124;.8957,-.3565,2.2476;1.3364,-3.3567,-1.2101;3.2427,-2.8762,.1317;.6918,-.1789,.83;-.8232,-.0555,.6128;1.4935,1.0466,.3252;1.3244,-1.4399,.2236;-1.6407,-1.1288,.9927;-1.4309,1.1206,.1715;1.5947,1.4208,-1.0246;2.2106,1.8226,1.2438;.7248,-2.271,-.7172;2.6171,-1.7974,.6114;-3.0254,-1.0479,.9013;-2.8184,1.2222,.0769;2.36,2.5086,-1.4368;2.979,2.9144,.8489;-3.5991,.1318,.4359;3.0563,3.2606,-.4962;2.5644,-3.6065,-.7579;-1.1958,-2.0405,1.3731;-.8347,1.9809,-.1029;2.1763,1.5559,2.2909;.3663,.3007,2.7198;-.2688,-2.0679,-1.0968;3.1638,-1.1945,1.3284;-3.6457,-1.8867,1.1914;-3.277,2.1389,-.272;2.4069,2.7608,-2.4889;3.5181,3.4869,1.595;3.6526,4.1061,-.8195;3.0634,-4.4861,-1.1515; Optimization fenarimol CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 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 34.9688527 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 3 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 14.2400000 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/fenarimol/octanol/CONF8/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 1.77 1.766 1.4431 0.9671 1.34 1.3323 1.3361 1.3359 1.5355 1.5491 1.5356 1.4017 1.3954 1.4043 1.4001 1.3912 1.3961 1.3901 1.0834 1.3945 1.082 1.3924 1.3922 1.0811 1.0829 1.0847 1.3919 1.0827 1.3883 1.0827 1.3911 1.0829 1.3911 1.084 1.0839 1.0852 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 108.5858 116.6004 116.2767 106.752 110.1437 103.2175 113.6349 114.6238 107.9266 118.3956 122.8332 118.4957 124.1477 119.3235 116.4906 125.4546 118.818 115.7184 121.2419 119.9985 118.7579 121.0781 120.6886 118.2328 121.8601 115.9751 122.1621 122.0876 118.8507 119.0563 122.4134 116.2194 121.3663 122.7207 116.7504 120.5289 118.8065 120.5307 120.6622 118.9956 120.3315 120.6729 119.818 119.5659 120.6161 120.0075 119.5689 120.423 119.2333 119.4078 121.3572 119.4332 119.6911 120.8756 126.2635 116.9162 116.8201 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -47.1272 76.6777 -168.3027 -0.2927 179.367 -0.3417 179.8286 0.3519 -179.534 0.3121 -179.858 -60.4714 113.4037 177.908 -8.2169 53.1462 -132.9788 174.5307 -3.1413 -65.7571 116.5708 62.5287 -115.1433 130.883 -50.2542 15.2033 -165.9339 -112.5157 66.3471 175.8978 -3.6341 1.7527 -177.7792 -175.4181 4.332 -1.5488 178.2013 2.5839 -178.0443 -179.6839 -0.312 178.2495 -0.8978 0.402 -178.7453 179.7608 0.1183 0.8667 -178.7758 -179.8722 0.0095 -0.9004 178.9813 -0.6994 179.5608 178.8382 -0.9016 0.3044 -179.6817 -179.4517 0.5622 179.5141 -0.4847 0.1075 -179.8913 -0.2883 -179.9864 178.8573 -0.8408 179.8866 -0.6005 -0.3741 179.1389 -179.6912 0.7966 0.2948 -179.2173 0.024 179.905 -179.9772 -0.0962 0.0636 -179.816 179.7591 -0.1204 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00227 0.00583 0.01043 0.01200 0.01477 0.01520 0.01621 0.01734 0.01759 0.01770 0.01827 0.01913 0.02142 0.02201 0.02266 0.02447 0.02476 0.02570 0.02603 0.02710 0.02727 0.02861 0.02891 0.02985 0.03094 0.03881 0.04116 0.05180 0.05965 0.06173 0.08631 0.09772 0.10969 0.11286 0.11649 0.11777 0.12093 0.12168 0.12285 0.12397 0.12786 0.13626 0.13698 0.14890 0.15255 0.15620 0.17661 0.18298 0.18398 0.18688 0.19251 0.19556 0.20137 0.20377 0.20980 0.22371 0.23320 0.24116 0.24559 0.24725 0.25104 0.26300 0.28049 0.28254 0.29949 0.30060 0.32604 0.34881 0.35480 0.35688 0.35732 0.35851 0.35875 0.36043 0.36093 0.36165 0.36251 0.36635 0.37209 0.39680 0.41237 0.42731 0.43184 0.43883 0.45083 0.45598 0.46283 0.46434 0.46631 0.49805 0.50260 0.50472 0.51170 0.51434 0.56778 0.61250 Angle between quadratic step and forces= 71.56 degrees. 1 2 0.00051222 0.00000012 0.00000009 0.00000001 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 3.34488 3.33717 2.72711 1.82757 2.53224 2.51765 2.52490 2.52454 2.90161 2.92733 2.90186 2.64877 2.63690 2.65370 2.64580 2.62895 2.63829 2.62686 2.04740 2.63525 2.04473 2.63131 2.63089 2.04302 2.04639 2.04971 2.63037 2.04607 2.62358 2.04609 2.62886 2.04645 2.62885 2.04841 2.04832 2.05066 1.89518 2.03506 2.02941 1.86317 1.92237 1.80149 1.98330 2.00056 1.88368 2.06639 2.14384 2.06814 2.16679 2.08259 2.03314 2.18960 2.07377 2.01967 2.11607 2.09437 2.07272 2.11321 2.10641 2.06355 2.12686 2.02415 2.13213 2.13083 2.07434 2.07792 2.13652 2.02841 2.11824 2.14188 2.03768 2.10363 2.07357 2.10366 2.10595 2.07687 2.10018 2.10614 2.09122 2.08682 2.10515 2.09453 2.08687 2.10178 2.08101 2.08406 2.11808 2.08450 2.08900 2.10968 2.20371 2.04057 2.03890 -0.82252 1.33828 -2.93744 -0.00511 3.13054 -0.00596 3.13860 0.00614 -3.13346 0.00545 -3.13911 -1.05542 1.97927 3.10508 -0.14341 0.92758 -2.32092 3.04614 -0.05483 -1.14768 2.03454 1.09133 -2.00963 2.28434 -0.87710 0.26535 -2.89609 -1.96377 1.15798 3.07000 -0.06343 0.03059 -3.10283 -3.06162 0.07561 -0.02703 3.11020 0.04510 -3.10746 -3.13607 -0.00545 3.11104 -0.01567 0.00702 -3.11969 3.13742 0.00206 0.01513 -3.12023 -3.13936 0.00017 -0.01572 3.12381 -0.01221 3.13393 3.12131 -0.01574 0.00531 -3.13604 -3.13202 0.00981 3.13311 -0.00846 0.00188 -3.13969 -0.00503 -3.14136 3.12165 -0.01467 3.13961 -0.01048 -0.00653 3.12656 -3.13620 0.01390 0.00514 -3.12793 0.00042 3.13993 -3.14119 -0.00168 0.00111 -3.13838 3.13739 -0.00210 0.00002 0.00001 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00004 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 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 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 0.00017 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00006 0.00002 0.00002 -0.00003 0.00004 0.00002 0.00001 -0.00005 -0.00001 -0.00002 0.00005 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00006 -0.00001 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00004 0.00002 0.00003 -0.00007 -0.00005 0.00004 -0.00003 0.00020 -0.00008 0.00012 -0.00013 0.00001 0.00004 -0.00002 -0.00001 -0.00004 0.00007 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00003 -0.00100 -0.00111 -0.00121 -0.00020 0.00032 0.00011 0.00039 -0.00012 -0.00011 0.00005 -0.00024 -0.00057 -0.00061 -0.00045 -0.00048 -0.00047 -0.00050 0.00045 0.00035 0.00030 0.00020 0.00047 0.00037 0.00028 0.00040 0.00024 0.00037 0.00020 0.00033 -0.00013 -0.00006 -0.00009 -0.00002 0.00014 0.00013 0.00012 0.00011 -0.00031 -0.00021 -0.00021 -0.00011 0.00012 0.00010 0.00003 0.00001 0.00024 -0.00029 0.00013 -0.00041 -0.00007 -0.00008 0.00004 0.00003 0.00001 0.00003 -0.00006 -0.00004 -0.00006 -0.00004 -0.00005 -0.00004 0.00018 0.00023 0.00008 0.00013 0.00008 0.00012 0.00010 0.00014 -0.00005 0.00005 -0.00008 0.00002 0.00008 -0.00003 0.00007 -0.00004 0.00004 0.00010 -0.00002 0.00005 -0.00011 -0.00018 -0.00015 -0.00021 0.00008 0.00008 0.00017 0.00002 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00006 0.00002 0.00002 -0.00003 0.00004 0.00002 0.00001 -0.00005 -0.00001 -0.00002 0.00005 0.00001 -0.00003 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00006 -0.00001 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00001 -0.00004 0.00002 0.00003 -0.00007 -0.00005 0.00004 -0.00003 0.00020 -0.00008 0.00012 -0.00013 0.00001 0.00004 -0.00002 -0.00001 -0.00004 0.00007 -0.00002 -0.00003 0.00001 0.00003 0.00002 -0.00005 0.00003 0.00003 -0.00003 0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00004 -0.00005 -0.00005 0.00003 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00000 0.00004 0.00001 -0.00002 0.00001 -0.00005 0.00002 0.00003 -0.00100 -0.00111 -0.00121 -0.00020 0.00032 0.00011 0.00039 -0.00012 -0.00011 0.00005 -0.00024 -0.00057 -0.00061 -0.00045 -0.00048 -0.00047 -0.00050 0.00045 0.00035 0.00030 0.00020 0.00047 0.00037 0.00028 0.00040 0.00024 0.00037 0.00020 0.00033 -0.00013 -0.00006 -0.00009 -0.00002 0.00014 0.00013 0.00012 0.00011 -0.00031 -0.00021 -0.00021 -0.00011 0.00012 0.00010 0.00003 0.00001 0.00024 -0.00029 0.00013 -0.00041 -0.00007 -0.00008 0.00004 0.00003 0.00001 0.00003 -0.00006 -0.00004 -0.00006 -0.00004 -0.00005 -0.00004 0.00018 0.00023 0.00008 0.00013 0.00008 0.00012 0.00010 0.00014 -0.00005 0.00005 -0.00008 0.00002 0.00008 -0.00003 0.00007 -0.00004 0.00004 0.00010 -0.00002 0.00005 -0.00011 -0.00018 -0.00015 -0.00021 3.34496 3.33724 2.72728 1.82759 2.53225 2.51765 2.52493 2.52452 2.90160 2.92727 2.90187 2.64879 2.63687 2.65373 2.64582 2.62896 2.63824 2.62685 2.04738 2.63530 2.04473 2.63128 2.63087 2.04304 2.04640 2.04973 2.63039 2.04607 2.62353 2.04608 2.62889 2.04645 2.62882 2.04840 2.04832 2.05067 1.89514 2.03508 2.02944 1.86310 1.92232 1.80152 1.98327 2.00076 1.88359 2.06651 2.14371 2.06815 2.16683 2.08256 2.03313 2.18955 2.07384 2.01964 2.11604 2.09438 2.07274 2.11324 2.10636 2.06358 2.12689 2.02411 2.13214 2.13083 2.07432 2.07795 2.13653 2.02839 2.11825 2.14189 2.03767 2.10362 2.07357 2.10370 2.10590 2.07682 2.10021 2.10615 2.09121 2.08685 2.10513 2.09453 2.08684 2.10180 2.08098 2.08406 2.11812 2.08451 2.08898 2.10969 2.20367 2.04059 2.03893 -0.82352 1.33717 -2.93864 -0.00530 3.13086 -0.00586 3.13899 0.00602 -3.13357 0.00550 -3.13935 -1.05600 1.97866 3.10464 -0.14389 0.92711 -2.32142 3.04659 -0.05448 -1.14737 2.03475 1.09181 -2.00926 2.28462 -0.87670 0.26559 -2.89573 -1.96356 1.15830 3.06987 -0.06349 0.03050 -3.10285 -3.06148 0.07574 -0.02692 3.11031 0.04478 -3.10766 -3.13629 -0.00555 3.11116 -0.01557 0.00704 -3.11969 3.13766 0.00177 0.01525 -3.12064 -3.13943 0.00009 -0.01567 3.12384 -0.01220 3.13396 3.12125 -0.01577 0.00525 -3.13608 -3.13207 0.00978 3.13329 -0.00823 0.00196 -3.13956 -0.00495 -3.14124 3.12175 -0.01454 3.13956 -0.01043 -0.00661 3.12659 -3.13612 0.01388 0.00521 -3.12798 0.00045 3.14004 -3.14121 -0.00163 0.00100 -3.13856 3.13724 -0.00232 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000010 0.001905 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.962640e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 594 A 572 A 572 922 594 85 85 1999.6326860679 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 -0.0437219144 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.642413 0.000000 4.642042 6.573009 0.000000 4.094758 7.752284 4.598961 0.000000 4.887482 9.150701 4.041558 2.380174 0.000000 3.216358 6.085836 1.443123 3.830858 3.777549 0.000000 3.363378 4.553809 2.391152 4.345658 4.971869 1.535464 0.000000 2.780117 6.897269 2.453965 4.665950 4.299520 1.549075 2.581557 0.000000 3.265555 6.891447 2.335392 2.393636 2.398131 1.535596 2.584674 2.494402 0.000000 4.397500 4.020374 2.933300 4.321924 5.257623 2.523751 1.401668 3.873160 3.079034 0.000000 3.343114 4.024992 3.450307 5.441755 6.149652 2.574517 1.395387 2.929334 3.761750 2.403756 0.000000 1.770032 7.176079 3.788717 4.788063 4.745195 2.610320 3.272086 1.404276 3.132851 4.586687 3.267252 0.000000 4.046966 7.786175 2.735937 5.797498 4.937688 2.546420 3.623450 1.400097 3.531346 4.858657 3.860449 2.384585 0.000000 3.231482 6.662097 3.533323 1.340005 2.725189 2.602263 3.012297 3.561525 1.391179 3.134367 4.115817 3.805365 4.776101 0.000000 4.183249 8.237202 2.777880 2.718311 1.336120 2.524688 3.856172 3.071349 1.396125 4.326836 5.009432 3.752134 3.697278 2.360133 0.000000 5.195574 2.730741 4.203012 5.367863 6.574526 3.818125 2.432715 5.013976 4.419763 1.390077 2.788866 5.581173 5.981099 4.263796 5.699471 0.000000 4.335580 2.730164 4.582479 6.315472 7.316931 3.853876 2.429143 4.322660 4.926666 2.784416 1.394515 4.552867 5.197487 5.038641 6.240925 2.424081 0.000000 2.689017 8.230059 4.891596 5.958239 5.677602 3.891526 4.572506 2.447977 4.406828 5.927774 4.345555 1.392431 2.771009 5.102583 4.775235 6.864289 5.546363 0.000000 4.534795 8.769248 4.122526 6.801774 5.840797 3.847096 4.830343 2.443238 4.699868 6.140789 4.808662 2.767129 1.392205 5.867087 4.731662 7.194129 6.088486 2.402599 0.000000 5.149118 1.765952 4.870729 6.264026 7.480057 4.320207 2.787884 5.175362 5.172714 2.394672 2.397737 5.547145 6.104526 5.079332 6.511094 1.391931 1.388341 6.683385 7.154391 0.000000 4.000743 8.973803 5.027975 6.874376 6.171700 4.379542 5.222734 2.831745 5.060934 6.598927 5.016015 2.408424 2.410528 6.007022 5.196515 7.583170 6.244708 1.391134 1.391129 7.413087 0.000000 4.789741 8.873311 4.730726 1.332283 1.335929 4.216182 5.095546 4.896074 2.682322 5.185273 6.258725 5.126880 5.797152 2.273621 2.269438 6.367575 7.279325 6.156021 6.728705 7.306810 6.889692 0.000000 4.893902 4.864991 2.823904 3.849273 4.683958 2.706129 2.158024 4.226171 2.834310 1.083439 3.389882 5.051312 5.152045 2.847985 3.895791 2.134319 3.867601 6.421262 6.500282 3.372406 7.048123 4.597027 0.000000 3.064472 4.861597 3.739299 5.867670 6.346008 2.804538 2.158481 2.544934 4.058409 3.394097 1.082023 2.658099 3.333581 4.570390 5.167303 3.870575 2.131438 3.502018 4.040009 3.369207 4.114934 6.572839 4.298841 0.000000 4.918674 7.898316 2.302047 6.090679 5.044129 2.710695 3.796021 2.142397 3.738290 4.843828 4.206324 3.368838 1.081118 5.079510 3.776267 5.980727 5.473685 3.851935 2.137533 6.231006 3.383569 6.008032 5.014714 3.870049 0.000000 5.043313 6.209334 0.967108 5.455470 5.006515 1.976755 2.445692 2.749798 3.190492 3.009085 3.224254 4.096830 2.810036 4.307652 3.730157 4.077943 4.239940 5.111456 4.142147 4.579274 5.132242 5.673883 3.120110 3.497565 2.244004 0.000000 3.049527 5.764473 3.933171 2.061677 3.807026 2.864212 2.698160 3.850771 2.162492 2.670241 3.622941 3.955907 5.173248 1.082905 3.364484 3.554135 4.324693 5.288732 6.257610 4.275367 6.309601 3.241839 2.638243 4.207269 5.530636 4.536614 0.000000 4.699364 8.701278 2.586807 3.802399 2.065508 2.718572 4.207822 2.969737 2.159659 4.816686 5.273450 3.852068 3.165265 3.360373 1.084662 6.205685 6.572250 4.691010 4.140934 6.949335 4.815534 3.244895 4.441111 5.302850 3.076794 3.463820 4.292734 0.000000 6.112987 2.872001 4.907216 5.722678 7.039321 4.675554 3.413876 5.980461 5.083135 2.152625 3.871582 6.581150 6.932382 4.784521 6.290224 1.082734 3.404641 7.892635 8.188618 2.155677 8.617393 6.732255 2.461464 4.953233 6.852455 4.818404 4.083115 6.845955 0.000000 4.776689 2.872707 5.476024 7.236398 8.235368 4.726366 3.408735 4.930279 5.850413 3.867138 2.154532 4.981577 5.701938 5.971651 7.142548 3.405286 1.082743 5.767979 6.402768 2.152559 6.435824 8.207838 4.950262 2.453248 6.053714 5.060008 5.237091 7.426818 4.299137 0.000000 2.778957 8.628641 5.868223 6.340790 6.272331 4.753840 5.290153 3.419324 5.116246 6.605609 4.949441 2.144690 3.853811 5.593579 5.516673 7.450571 6.021214 1.082935 3.389995 7.179098 2.154641 6.600286 7.137697 4.099987 4.934769 6.111232 5.693373 5.548843 8.472182 6.132621 0.000000 5.618724 9.535154 4.698391 7.711219 6.534985 4.691632 5.688559 3.415582 5.564761 6.948405 5.667251 3.850995 2.145372 6.804588 5.450078 7.991454 6.898206 3.389702 1.083970 7.953334 2.153465 7.534018 7.267827 4.908948 2.452216 4.620666 7.241728 4.702382 8.964247 7.174700 4.294188 0.000000 4.833859 9.867068 6.076412 7.823706 7.058676 5.463399 6.277174 3.915641 6.104661 7.662070 5.978062 3.389359 3.398660 7.017842 6.162071 8.609393 7.141083 2.145677 2.158181 8.364187 1.083925 7.789177 8.129843 5.016618 4.284604 6.148787 7.319358 5.740123 9.655160 7.224256 2.479567 2.496278 0.000000 5.658947 9.769211 5.771127 2.064339 2.066512 5.301154 6.152129 5.937696 3.767476 6.164242 7.306415 6.088041 6.801785 3.250241 3.245889 7.287588 8.287914 7.035721 7.666543 8.260375 7.774401 1.085164 5.522232 7.623439 7.010219 6.721266 4.117556 4.122413 7.566899 9.212234 7.398463 8.445017 8.618723 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8479,-.6127,2.21;-5.4794,-.2176,.2274;.5526,.3539,-2.3207;1.3724,3.2982,1.1158;3.1284,2.8196,-.4181;.4907,.1573,-.8924;-.9959,.045,-.5251;1.3258,-1.0832,-.488;1.195,1.4031,-.3356;-1.8358,1.1315,-.8056;-1.5688,-1.1317,-.041;1.5585,-1.4783,.8393;1.9381,-1.8522,-1.485;.7024,2.2258,.6723;2.4458,1.754,-.847;-3.205,1.0625,-.5761;-2.9408,-1.2215,.1919;2.3495,-2.5793,1.1571;2.7304,-2.957,-1.1848;-3.7418,-.1185,-.0714;2.9392,-3.3239,.1407;2.5513,3.543,.5454;-1.4215,2.0445,-1.2164;-.9575,-2.0016,.1599;1.8013,-1.5697,-2.5196;-.0289,-.2912,-2.7461;-.25,2.0265,1.1474;2.9109,1.1567,-1.6238;-3.8422,1.9112,-.7904;-3.3719,-2.1389,.5726;2.4995,-2.8475,2.1955;3.1852,-3.5235,-1.9893;3.5558,-4.1796,.3905;3.097,4.4119,.8987; 0.3328461 0.1834683 0.1475331 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= 572 RedAO= T EigKep= 1.06D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 9.15D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 587 587 587 587 587 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.47278288231 -1760.47278288 1 1.754669664717e+03 -8.139931129789e+03 2.625203646162e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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= 9.8629, EpsInf= 2.0435) 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. 10469 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.11D-14 1.00D-09 XBig12= 2.80D+02 5.69D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.11D-14 1.00D-09 XBig12= 4.83D+01 1.13D+00. 102 vectors produced by pass 2 Test12= 4.11D-14 1.00D-09 XBig12= 4.52D-01 5.07D-02. 102 vectors produced by pass 3 Test12= 4.11D-14 1.00D-09 XBig12= 2.60D-03 5.03D-03. 102 vectors produced by pass 4 Test12= 4.11D-14 1.00D-09 XBig12= 8.63D-06 2.60D-04. 101 vectors produced by pass 5 Test12= 4.11D-14 1.00D-09 XBig12= 1.91D-08 1.23D-05. 53 vectors produced by pass 6 Test12= 4.11D-14 1.00D-09 XBig12= 3.24D-11 5.55D-07. 3 vectors produced by pass 7 Test12= 4.11D-14 1.00D-09 XBig12= 4.55D-14 3.17D-08. 1 vectors produced by pass 8 Test12= 4.11D-14 1.00D-09 XBig12= 6.21D-17 1.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 668 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 321.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.273 -18.568 332.442 -29.806 9.359 278.109 391.680 -22.641 376.386 -41.216 10.385 339.543 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT76393.200S 2021-11-18T17:54:42.000 -101.56037 -101.55972 -19.14218 -14.32825 -14.32787 -10.27512 -10.24826 -10.24533 -10.24477 -10.22911 -10.22899 -10.20864 -10.20650 -10.20035 -10.19175 -10.19143 -10.19083 -10.19054 -10.19028 -10.18696 -10.18667 -10.18396 -9.47493 -9.47488 -7.23938 -7.23927 -7.22989 -7.22976 -7.22950 -7.22935 -1.04930 -0.99776 -0.90519 -0.90000 -0.89946 -0.85293 -0.84575 -0.82394 -0.77977 -0.76678 -0.75594 -0.74308 -0.70059 -0.66949 -0.64844 -0.63163 -0.61846 -0.61189 -0.59252 -0.55258 -0.54170 -0.53608 -0.51736 -0.49763 -0.49178 -0.48144 -0.47116 -0.46134 -0.45609 -0.44458 -0.43891 -0.43597 -0.43204 -0.42564 -0.42066 -0.40996 -0.40074 -0.39805 -0.37663 -0.36927 -0.36616 -0.36025 -0.34921 -0.34234 -0.33205 -0.32356 -0.32209 -0.31705 -0.30854 -0.28974 -0.27298 -0.26767 -0.26605 -0.25770 -0.25509 -0.05422 -0.04703 -0.03638 -0.03337 -0.02457 -0.02386 -0.00034 0.00093 0.00684 0.01470 0.01829 0.02192 0.03161 0.03450 0.03879 0.04206 0.04640 0.04982 0.05426 0.05602 0.06143 0.06674 0.06963 0.07347 0.07643 0.08647 0.08736 0.09448 0.09881 0.10029 0.10255 0.10438 0.10602 0.11043 0.11472 0.11489 0.11891 0.12083 0.12490 0.13366 0.13723 0.13837 0.14150 0.14391 0.14655 0.15078 0.15314 0.15806 0.16075 0.16312 0.16784 0.17149 0.17373 0.17740 0.18109 0.18241 0.18427 0.18847 0.19387 0.19429 0.19665 0.19846 0.20139 0.20349 0.20636 0.21081 0.21231 0.21540 0.21753 0.21975 0.22266 0.22325 0.22403 0.22990 0.23298 0.23543 0.23926 0.24043 0.24255 0.24566 0.24872 0.25110 0.25528 0.25658 0.25830 0.26362 0.26626 0.26918 0.27523 0.27603 0.28038 0.28060 0.28507 0.29081 0.29107 0.29537 0.30131 0.30489 0.30734 0.30908 0.31418 0.31965 0.32243 0.32824 0.33226 0.33643 0.33825 0.34323 0.34861 0.35083 0.35625 0.36105 0.36437 0.37100 0.37643 0.38575 0.39390 0.39561 0.40245 0.41464 0.42825 0.43884 0.45106 0.45784 0.46008 0.46242 0.46800 0.48849 0.49894 0.50698 0.51321 0.51920 0.52810 0.52868 0.53247 0.53877 0.54305 0.54643 0.55932 0.57066 0.57102 0.58017 0.58222 0.58821 0.59299 0.59584 0.60125 0.60953 0.61204 0.61343 0.62535 0.63229 0.63821 0.64051 0.65186 0.65974 0.66345 0.66811 0.67128 0.67619 0.67876 0.68581 0.69166 0.69406 0.69555 0.70498 0.70834 0.71792 0.72232 0.72425 0.73135 0.73590 0.74112 0.74241 0.75086 0.75528 0.76239 0.77220 0.77611 0.78472 0.79429 0.79954 0.81822 0.82835 0.83475 0.83703 0.84293 0.84579 0.84981 0.85444 0.86134 0.86508 0.87349 0.87465 0.87697 0.88087 0.88629 0.89318 0.89906 0.90191 0.91333 0.91925 0.92397 0.93239 0.93601 0.94563 0.94689 0.95285 0.95789 0.96633 0.97566 0.98108 0.98422 0.99537 0.99999 1.01163 1.02065 1.03210 1.03867 1.04132 1.04732 1.05725 1.05878 1.07675 1.08233 1.09353 1.10446 1.11031 1.11758 1.12361 1.13561 1.14739 1.15937 1.16048 1.16383 1.16945 1.19030 1.19917 1.21791 1.24091 1.25785 1.27453 1.28860 1.29593 1.30084 1.30781 1.31786 1.32661 1.33399 1.35722 1.36956 1.37482 1.38817 1.39791 1.43139 1.43803 1.44476 1.44954 1.49095 1.49620 1.51765 1.53574 1.53709 1.54220 1.55091 1.55552 1.56691 1.56862 1.57715 1.58695 1.58842 1.59748 1.61054 1.61135 1.62117 1.62935 1.64226 1.66481 1.67331 1.68730 1.69494 1.70468 1.71114 1.72356 1.72972 1.74697 1.75187 1.75509 1.77043 1.78917 1.79627 1.79920 1.80621 1.81447 1.83420 1.84807 1.85149 1.86186 1.88577 1.89837 1.90554 1.91412 1.92046 1.92327 1.92924 1.94137 1.94986 1.95731 1.96879 1.97278 1.97774 1.98607 1.99143 2.00295 2.01766 2.03290 2.03953 2.04760 2.05945 2.06392 2.08204 2.09104 2.11488 2.12991 2.14478 2.15720 2.17368 2.19511 2.20120 2.23226 2.24101 2.25822 2.27971 2.28491 2.29707 2.30828 2.32246 2.32611 2.32791 2.33720 2.34571 2.35316 2.38122 2.40117 2.41191 2.41762 2.42822 2.44172 2.45370 2.45664 2.48557 2.50656 2.51825 2.53981 2.57584 2.57751 2.62188 2.62772 2.63468 2.64321 2.67628 2.67995 2.69376 2.70831 2.72473 2.72742 2.73632 2.74003 2.74729 2.75254 2.76035 2.77110 2.77826 2.78392 2.79382 2.80066 2.80759 2.82273 2.82380 2.83707 2.83967 2.84322 2.85057 2.86554 2.87540 2.88304 2.89300 2.89975 2.91514 2.91887 2.92983 2.93774 2.94657 2.94862 2.95958 3.00108 3.01557 3.02265 3.03085 3.04867 3.09437 3.10107 3.11113 3.14033 3.17016 3.19439 3.20103 3.21549 3.24100 3.26205 3.34456 3.36032 3.39432 3.40011 3.40779 3.42573 3.45372 3.49546 3.52030 3.55625 3.57775 3.59132 3.61629 3.63087 3.67924 3.68425 3.70017 3.76151 3.78608 3.84500 3.87031 3.91530 3.93215 3.95528 3.99701 4.03547 4.07619 4.13412 4.15652 4.16262 4.17536 4.18660 4.30225 4.37766 4.45555 4.50484 4.83514 4.84360 4.95097 5.21110 5.28510 5.44474 5.66408 9.77425 9.90337 23.53260 23.60297 23.78051 23.81177 23.92559 23.93000 23.95057 23.96457 23.97979 24.00953 24.04335 24.05964 24.08639 24.09601 24.10148 24.17394 24.18215 25.83211 26.02989 26.11893 26.42003 26.58007 26.83522 35.62143 35.65451 49.98561 215.76567 215.91950 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 Cl 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 0.083563 0.387623 -0.182345 -0.122147 -0.155335 0.372888 0.048286 0.426207 0.670821 -0.336968 -0.635998 -0.872796 -0.086299 -0.674397 -0.075298 -0.892075 -0.374309 0.195786 -0.553015 0.686974 -0.160203 0.027577 0.182343 0.197806 0.157990 0.249569 0.198205 0.188425 0.179786 0.177174 0.179765 0.165607 0.169167 0.175624 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl O N N C C C C C C C C C C C C C C C C C 0.083563 0.387623 0.067224 -0.122147 -0.155335 0.372888 0.048286 0.426207 0.670821 -0.154624 -0.438193 -0.872796 0.071692 -0.476192 0.113127 -0.712289 -0.197135 0.375551 -0.387407 0.686974 0.008963 0.203201 0.00000 1.03587056e-01 -2.12481124e+00 -9.39734973e-01 3.55272980e+02 -1.85684040e+01 3.32441675e+02 -2.98055253e+01 9.35870665e+00 2.78109101e+02 -0.0021 0.0002 0.0014 5.7816 7.3145 11.3042 31.5949 44.8883 55.5207 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 31.2924 44.8052 55.5002 57.6624 86.1900 96.2062 136.1899 150.8713 191.2001 209.3666 228.6824 249.2085 271.3902 286.5337 312.2419 344.2647 358.9864 397.4283 413.8665 423.3265 428.7413 435.7942 451.8308 467.0789 483.1642 528.1146 557.0200 606.3115 641.5099 647.4802 652.2827 693.1792 714.7688 741.4022 748.4579 750.3143 758.5303 771.4228 841.3710 846.8056 877.2906 912.1381 920.9241 955.0891 975.9066 979.0915 997.7411 1005.6872 1008.9942 1011.6178 1023.4822 1028.8164 1049.3937 1066.0552 1076.4963 1098.0151 1124.5772 1145.8468 1153.0033 1179.5168 1191.5450 1205.1587 1212.2757 1218.8331 1224.1286 1243.6731 1295.6790 1306.9619 1316.8643 1334.4454 1340.0141 1386.2098 1427.8001 1453.7993 1457.7354 1461.8005 1493.0550 1518.9616 1600.8936 1603.9849 1611.0174 1616.4983 1627.3035 1630.0886 3174.9676 3176.3814 3180.8662 3184.7044 3189.2584 3193.0715 3194.7807 3201.1751 3202.3557 3208.1092 3209.4069 3772.0192 6.1854 8.7089 6.0076 8.5590 6.0831 4.4868 5.5571 8.9962 10.0223 6.4431 7.6086 6.1454 6.0373 4.8124 8.0104 5.5178 5.1399 4.8321 3.2513 1.4567 2.3977 8.3675 4.0095 5.0587 4.6680 4.1325 3.6102 4.9236 7.0395 8.5858 6.6821 5.6439 7.4455 3.4874 2.7239 2.6408 5.1749 1.5747 1.2692 1.6098 1.4720 3.9380 3.0967 2.3388 1.4139 1.4637 1.3585 4.1738 1.3275 1.4265 1.6369 4.1335 7.3027 4.1789 2.3821 3.0227 5.1004 1.6898 1.4742 2.7397 1.1036 2.3206 2.4831 1.1425 2.4386 4.9795 1.5120 6.3747 8.4430 1.4909 1.5642 1.2085 2.6419 2.5321 2.0426 2.1042 2.3456 2.1879 5.1699 5.5075 6.6692 4.6200 5.8634 5.6621 1.0906 1.0876 1.0935 1.0895 1.0922 1.0928 1.0893 1.0956 1.0953 1.0948 1.0933 1.0669 0.0036 0.0103 0.0109 0.0168 0.0266 0.0245 0.0607 0.1206 0.2159 0.1664 0.2344 0.2249 0.2620 0.2328 0.4601 0.3853 0.3903 0.4497 0.3281 0.1538 0.2597 0.9363 0.4823 0.6502 0.6420 0.6791 0.6600 1.0664 1.7069 2.1207 1.6751 1.5978 2.2412 1.1294 0.8990 0.8759 1.7543 0.5521 0.5294 0.6801 0.6675 1.9304 1.5474 1.2570 0.7934 0.8267 0.7968 2.4872 0.7962 0.8601 1.0103 2.5778 4.7382 2.7982 1.6264 2.1471 3.8005 1.3072 1.1547 2.2458 0.9232 1.9858 2.1500 0.9999 2.1530 4.5378 1.4955 6.4156 8.6264 1.5643 1.6548 1.3682 3.1733 3.1532 2.5574 2.6492 3.0807 2.9742 7.8065 8.3484 10.1982 7.1129 9.1483 8.8644 6.4773 6.4650 6.5186 6.5104 6.5453 6.5648 6.5509 6.6149 6.6180 6.6384 6.6351 8.9437 0.5282 0.8870 0.5082 0.2773 0.4307 0.0494 0.4118 1.3327 3.3509 0.3536 1.5101 3.1145 0.8920 1.3731 10.9520 9.1616 3.7545 2.5500 13.7478 149.0745 62.1242 12.4559 12.8022 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96 C1[X(C17H12Cl2N2O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 319.1006999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/octanol/CONF8/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fenarimol CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 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 34.9688527 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 3 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 14.2400000 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 594 A 572 A 572 922 594 85 85 1999.6326860679 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 -0.0437219144 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.642413 0.000000 4.642042 6.573009 0.000000 4.094758 7.752284 4.598961 0.000000 4.887482 9.150701 4.041558 2.380174 0.000000 3.216358 6.085836 1.443123 3.830858 3.777549 0.000000 3.363378 4.553809 2.391152 4.345658 4.971869 1.535464 0.000000 2.780117 6.897269 2.453965 4.665950 4.299520 1.549075 2.581557 0.000000 3.265555 6.891447 2.335392 2.393636 2.398131 1.535596 2.584674 2.494402 0.000000 4.397500 4.020374 2.933300 4.321924 5.257623 2.523751 1.401668 3.873160 3.079034 0.000000 3.343114 4.024992 3.450307 5.441755 6.149652 2.574517 1.395387 2.929334 3.761750 2.403756 0.000000 1.770032 7.176079 3.788717 4.788063 4.745195 2.610320 3.272086 1.404276 3.132851 4.586687 3.267252 0.000000 4.046966 7.786175 2.735937 5.797498 4.937688 2.546420 3.623450 1.400097 3.531346 4.858657 3.860449 2.384585 0.000000 3.231482 6.662097 3.533323 1.340005 2.725189 2.602263 3.012297 3.561525 1.391179 3.134367 4.115817 3.805365 4.776101 0.000000 4.183249 8.237202 2.777880 2.718311 1.336120 2.524688 3.856172 3.071349 1.396125 4.326836 5.009432 3.752134 3.697278 2.360133 0.000000 5.195574 2.730741 4.203012 5.367863 6.574526 3.818125 2.432715 5.013976 4.419763 1.390077 2.788866 5.581173 5.981099 4.263796 5.699471 0.000000 4.335580 2.730164 4.582479 6.315472 7.316931 3.853876 2.429143 4.322660 4.926666 2.784416 1.394515 4.552867 5.197487 5.038641 6.240925 2.424081 0.000000 2.689017 8.230059 4.891596 5.958239 5.677602 3.891526 4.572506 2.447977 4.406828 5.927774 4.345555 1.392431 2.771009 5.102583 4.775235 6.864289 5.546363 0.000000 4.534795 8.769248 4.122526 6.801774 5.840797 3.847096 4.830343 2.443238 4.699868 6.140789 4.808662 2.767129 1.392205 5.867087 4.731662 7.194129 6.088486 2.402599 0.000000 5.149118 1.765952 4.870729 6.264026 7.480057 4.320207 2.787884 5.175362 5.172714 2.394672 2.397737 5.547145 6.104526 5.079332 6.511094 1.391931 1.388341 6.683385 7.154391 0.000000 4.000743 8.973803 5.027975 6.874376 6.171700 4.379542 5.222734 2.831745 5.060934 6.598927 5.016015 2.408424 2.410528 6.007022 5.196515 7.583170 6.244708 1.391134 1.391129 7.413087 0.000000 4.789741 8.873311 4.730726 1.332283 1.335929 4.216182 5.095546 4.896074 2.682322 5.185273 6.258725 5.126880 5.797152 2.273621 2.269438 6.367575 7.279325 6.156021 6.728705 7.306810 6.889692 0.000000 4.893902 4.864991 2.823904 3.849273 4.683958 2.706129 2.158024 4.226171 2.834310 1.083439 3.389882 5.051312 5.152045 2.847985 3.895791 2.134319 3.867601 6.421262 6.500282 3.372406 7.048123 4.597027 0.000000 3.064472 4.861597 3.739299 5.867670 6.346008 2.804538 2.158481 2.544934 4.058409 3.394097 1.082023 2.658099 3.333581 4.570390 5.167303 3.870575 2.131438 3.502018 4.040009 3.369207 4.114934 6.572839 4.298841 0.000000 4.918674 7.898316 2.302047 6.090679 5.044129 2.710695 3.796021 2.142397 3.738290 4.843828 4.206324 3.368838 1.081118 5.079510 3.776267 5.980727 5.473685 3.851935 2.137533 6.231006 3.383569 6.008032 5.014714 3.870049 0.000000 5.043313 6.209334 0.967108 5.455470 5.006515 1.976755 2.445692 2.749798 3.190492 3.009085 3.224254 4.096830 2.810036 4.307652 3.730157 4.077943 4.239940 5.111456 4.142147 4.579274 5.132242 5.673883 3.120110 3.497565 2.244004 0.000000 3.049527 5.764473 3.933171 2.061677 3.807026 2.864212 2.698160 3.850771 2.162492 2.670241 3.622941 3.955907 5.173248 1.082905 3.364484 3.554135 4.324693 5.288732 6.257610 4.275367 6.309601 3.241839 2.638243 4.207269 5.530636 4.536614 0.000000 4.699364 8.701278 2.586807 3.802399 2.065508 2.718572 4.207822 2.969737 2.159659 4.816686 5.273450 3.852068 3.165265 3.360373 1.084662 6.205685 6.572250 4.691010 4.140934 6.949335 4.815534 3.244895 4.441111 5.302850 3.076794 3.463820 4.292734 0.000000 6.112987 2.872001 4.907216 5.722678 7.039321 4.675554 3.413876 5.980461 5.083135 2.152625 3.871582 6.581150 6.932382 4.784521 6.290224 1.082734 3.404641 7.892635 8.188618 2.155677 8.617393 6.732255 2.461464 4.953233 6.852455 4.818404 4.083115 6.845955 0.000000 4.776689 2.872707 5.476024 7.236398 8.235368 4.726366 3.408735 4.930279 5.850413 3.867138 2.154532 4.981577 5.701938 5.971651 7.142548 3.405286 1.082743 5.767979 6.402768 2.152559 6.435824 8.207838 4.950262 2.453248 6.053714 5.060008 5.237091 7.426818 4.299137 0.000000 2.778957 8.628641 5.868223 6.340790 6.272331 4.753840 5.290153 3.419324 5.116246 6.605609 4.949441 2.144690 3.853811 5.593579 5.516673 7.450571 6.021214 1.082935 3.389995 7.179098 2.154641 6.600286 7.137697 4.099987 4.934769 6.111232 5.693373 5.548843 8.472182 6.132621 0.000000 5.618724 9.535154 4.698391 7.711219 6.534985 4.691632 5.688559 3.415582 5.564761 6.948405 5.667251 3.850995 2.145372 6.804588 5.450078 7.991454 6.898206 3.389702 1.083970 7.953334 2.153465 7.534018 7.267827 4.908948 2.452216 4.620666 7.241728 4.702382 8.964247 7.174700 4.294188 0.000000 4.833859 9.867068 6.076412 7.823706 7.058676 5.463399 6.277174 3.915641 6.104661 7.662070 5.978062 3.389359 3.398660 7.017842 6.162071 8.609393 7.141083 2.145677 2.158181 8.364187 1.083925 7.789177 8.129843 5.016618 4.284604 6.148787 7.319358 5.740123 9.655160 7.224256 2.479567 2.496278 0.000000 5.658947 9.769211 5.771127 2.064339 2.066512 5.301154 6.152129 5.937696 3.767476 6.164242 7.306415 6.088041 6.801785 3.250241 3.245889 7.287588 8.287914 7.035721 7.666543 8.260375 7.774401 1.085164 5.522232 7.623439 7.010219 6.721266 4.117556 4.122413 7.566899 9.212234 7.398463 8.445017 8.618723 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8479,-.6127,2.21;-5.4794,-.2176,.2274;.5526,.3539,-2.3207;1.3724,3.2982,1.1158;3.1284,2.8196,-.4181;.4907,.1573,-.8924;-.9959,.045,-.5251;1.3258,-1.0832,-.488;1.195,1.4031,-.3356;-1.8358,1.1315,-.8056;-1.5688,-1.1317,-.041;1.5585,-1.4783,.8393;1.9381,-1.8522,-1.485;.7024,2.2258,.6723;2.4458,1.754,-.847;-3.205,1.0625,-.5761;-2.9408,-1.2215,.1919;2.3495,-2.5793,1.1571;2.7304,-2.957,-1.1848;-3.7418,-.1185,-.0714;2.9392,-3.3239,.1407;2.5513,3.543,.5454;-1.4215,2.0445,-1.2164;-.9575,-2.0016,.1599;1.8013,-1.5697,-2.5196;-.0289,-.2912,-2.7461;-.25,2.0265,1.1474;2.9109,1.1567,-1.6238;-3.8422,1.9112,-.7904;-3.3719,-2.1389,.5726;2.4995,-2.8475,2.1955;3.1852,-3.5235,-1.9893;3.5558,-4.1796,.3905;3.097,4.4119,.8987; 0.3328461 0.1834683 0.1475331 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= 572 RedAO= T EigKep= 1.06D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 9.15D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 587 587 587 587 587 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.47278288233 -1760.47278288 1 1.754669664600e+03 -8.139931128318e+03 2.625203644807e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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. PT835.900S 2021-11-18T17:55:44.000 -101.56037 -101.55972 -19.14218 -14.32825 -14.32787 -10.27512 -10.24827 -10.24533 -10.24477 -10.22911 -10.22899 -10.20864 -10.20650 -10.20035 -10.19175 -10.19143 -10.19083 -10.19054 -10.19028 -10.18696 -10.18667 -10.18396 -9.47493 -9.47488 -7.23938 -7.23927 -7.22989 -7.22976 -7.22950 -7.22935 -1.04930 -0.99776 -0.90519 -0.90000 -0.89946 -0.85293 -0.84575 -0.82394 -0.77977 -0.76678 -0.75594 -0.74308 -0.70059 -0.66949 -0.64844 -0.63163 -0.61846 -0.61189 -0.59252 -0.55258 -0.54170 -0.53608 -0.51736 -0.49763 -0.49178 -0.48144 -0.47116 -0.46134 -0.45609 -0.44458 -0.43891 -0.43597 -0.43204 -0.42564 -0.42066 -0.40996 -0.40074 -0.39805 -0.37663 -0.36927 -0.36616 -0.36025 -0.34921 -0.34234 -0.33205 -0.32356 -0.32209 -0.31705 -0.30854 -0.28974 -0.27298 -0.26767 -0.26605 -0.25770 -0.25509 -0.05422 -0.04703 -0.03638 -0.03337 -0.02457 -0.02386 -0.00034 0.00093 0.00684 0.01470 0.01829 0.02192 0.03161 0.03450 0.03879 0.04206 0.04640 0.04982 0.05426 0.05602 0.06143 0.06674 0.06963 0.07347 0.07643 0.08647 0.08736 0.09448 0.09881 0.10029 0.10255 0.10438 0.10602 0.11043 0.11472 0.11489 0.11891 0.12083 0.12490 0.13366 0.13723 0.13837 0.14150 0.14391 0.14655 0.15078 0.15314 0.15806 0.16075 0.16312 0.16784 0.17149 0.17373 0.17740 0.18109 0.18241 0.18427 0.18847 0.19387 0.19429 0.19665 0.19846 0.20139 0.20349 0.20636 0.21081 0.21231 0.21540 0.21753 0.21975 0.22266 0.22325 0.22403 0.22990 0.23298 0.23543 0.23926 0.24043 0.24255 0.24566 0.24872 0.25110 0.25528 0.25658 0.25830 0.26362 0.26626 0.26918 0.27523 0.27603 0.28038 0.28060 0.28507 0.29081 0.29107 0.29537 0.30131 0.30489 0.30734 0.30908 0.31418 0.31965 0.32243 0.32824 0.33226 0.33643 0.33825 0.34323 0.34861 0.35083 0.35625 0.36105 0.36437 0.37100 0.37643 0.38575 0.39390 0.39561 0.40245 0.41464 0.42825 0.43884 0.45106 0.45784 0.46008 0.46242 0.46800 0.48849 0.49894 0.50698 0.51321 0.51920 0.52810 0.52868 0.53247 0.53877 0.54305 0.54643 0.55932 0.57066 0.57102 0.58017 0.58222 0.58821 0.59299 0.59584 0.60125 0.60953 0.61204 0.61343 0.62535 0.63229 0.63821 0.64051 0.65186 0.65974 0.66345 0.66811 0.67128 0.67619 0.67876 0.68581 0.69166 0.69406 0.69555 0.70498 0.70834 0.71792 0.72232 0.72425 0.73135 0.73590 0.74112 0.74241 0.75086 0.75528 0.76239 0.77220 0.77611 0.78472 0.79429 0.79954 0.81822 0.82835 0.83475 0.83703 0.84293 0.84579 0.84981 0.85444 0.86134 0.86508 0.87349 0.87465 0.87697 0.88087 0.88629 0.89318 0.89906 0.90191 0.91333 0.91925 0.92397 0.93239 0.93601 0.94563 0.94689 0.95285 0.95789 0.96633 0.97566 0.98108 0.98422 0.99537 0.99999 1.01163 1.02065 1.03210 1.03867 1.04132 1.04732 1.05725 1.05878 1.07675 1.08233 1.09353 1.10446 1.11031 1.11758 1.12361 1.13561 1.14739 1.15937 1.16048 1.16383 1.16945 1.19030 1.19917 1.21791 1.24091 1.25785 1.27453 1.28860 1.29593 1.30084 1.30781 1.31786 1.32661 1.33399 1.35722 1.36956 1.37482 1.38817 1.39791 1.43139 1.43803 1.44476 1.44954 1.49095 1.49620 1.51765 1.53574 1.53709 1.54220 1.55091 1.55552 1.56691 1.56862 1.57715 1.58695 1.58842 1.59748 1.61054 1.61135 1.62117 1.62935 1.64226 1.66481 1.67331 1.68730 1.69494 1.70468 1.71114 1.72356 1.72972 1.74697 1.75187 1.75509 1.77043 1.78917 1.79627 1.79920 1.80621 1.81447 1.83420 1.84807 1.85149 1.86186 1.88577 1.89837 1.90554 1.91412 1.92046 1.92327 1.92924 1.94137 1.94986 1.95731 1.96879 1.97278 1.97774 1.98607 1.99143 2.00295 2.01766 2.03290 2.03953 2.04760 2.05945 2.06392 2.08204 2.09104 2.11488 2.12991 2.14478 2.15720 2.17368 2.19511 2.20120 2.23226 2.24101 2.25822 2.27971 2.28491 2.29707 2.30828 2.32246 2.32611 2.32791 2.33720 2.34571 2.35316 2.38122 2.40117 2.41191 2.41762 2.42822 2.44172 2.45370 2.45664 2.48557 2.50656 2.51825 2.53981 2.57584 2.57751 2.62188 2.62772 2.63468 2.64321 2.67628 2.67995 2.69376 2.70831 2.72473 2.72742 2.73632 2.74003 2.74729 2.75254 2.76035 2.77110 2.77826 2.78392 2.79382 2.80066 2.80759 2.82273 2.82380 2.83707 2.83967 2.84322 2.85057 2.86554 2.87540 2.88304 2.89300 2.89975 2.91514 2.91887 2.92983 2.93774 2.94657 2.94862 2.95958 3.00108 3.01557 3.02265 3.03085 3.04867 3.09437 3.10107 3.11113 3.14033 3.17016 3.19439 3.20103 3.21549 3.24100 3.26205 3.34456 3.36032 3.39432 3.40011 3.40779 3.42573 3.45372 3.49546 3.52030 3.55625 3.57775 3.59132 3.61629 3.63087 3.67924 3.68425 3.70017 3.76151 3.78608 3.84500 3.87031 3.91530 3.93215 3.95528 3.99701 4.03547 4.07619 4.13412 4.15652 4.16262 4.17536 4.18660 4.30225 4.37766 4.45555 4.50484 4.83514 4.84360 4.95097 5.21110 5.28510 5.44474 5.66408 9.77425 9.90337 23.53260 23.60297 23.78051 23.81177 23.92559 23.93000 23.95057 23.96457 23.97979 24.00953 24.04335 24.05964 24.08639 24.09601 24.10148 24.17394 24.18215 25.83211 26.02989 26.11893 26.42003 26.58007 26.83522 35.62143 35.65451 49.98561 215.76567 215.91950 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 Cl 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 0.083563 0.387623 -0.182345 -0.122147 -0.155335 0.372888 0.048286 0.426207 0.670820 -0.336968 -0.635998 -0.872796 -0.086299 -0.674397 -0.075298 -0.892075 -0.374309 0.195786 -0.553015 0.686974 -0.160203 0.027577 0.182343 0.197806 0.157990 0.249569 0.198205 0.188425 0.179786 0.177174 0.179765 0.165607 0.169167 0.175624 -0.00000 0.2633 -5.4007 -2.3886 5.9112 -155.2818 -137.0906 -141.1737 -16.7156 2.2650 -0.0205 -10.7664 7.4248 3.3416 -16.7156 2.2650 -0.0205 29.5876 -57.3146 -17.2218 4.3963 -42.3279 6.3050 0.7152 -29.6705 -4.6216 17.0132 -6470.1372 -3027.9417 -1148.8427 -219.4255 43.0242 -137.8808 -54.7914 -12.4543 18.4188 -1367.9968 -1181.3820 -722.8470 25.0739 42.2598 -55.0854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 PAULAPLA 2021-11-18T00:00:00.000 0 Wavefunction fenarimolCONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.4727829 RMSD=9.722e-09 Dipole=0.2181005,2.1363075,0.8929036 Quadrupole=-8.0001472,5.2462771,2.7538702,12.4804948,-0.7930086,-1.301836 PG=C01 [X(C17H12Cl2N2O1)] 0 0.7411641807 0.5441939205 -2.3036368736 0 -5.3570911237 0.2457096025 0.3124374383 0 0.8956730499 -0.3565413303 2.2475560022 0 1.3363773575 -3.3566929885 -1.2100894553 0 3.2426940626 -2.8762037341 0.1316679576 0 0.6918109984 -0.1789422701 0.8299865903 0 -0.8231893268 -0.0554602862 0.6127866465 0 1.4935039645 1.0466477774 0.3251605872 0 1.3244292343 -1.4399435668 0.223584318 0 -1.640714293 -1.1287673493 0.9927044022 0 -1.4308638175 1.1206054535 0.1715310366 0 1.5947224636 1.4207943306 -1.0245657443 0 2.2106364784 1.8226044999 1.2437914086 0 0.7247968433 -2.2710308791 -0.7172208855 0 2.6170985875 -1.7974353731 0.6113612506 0 -3.0254281111 -1.047920157 0.9013500965 0 -2.8184450264 1.2222180476 0.0768503131 0 2.3599956238 2.5085788084 -1.4368101149 0 2.9789786686 2.91438207 0.8489427508 0 -3.5991483779 0.1317677962 0.4358908416 0 3.0563163218 3.2606475605 -0.4961813327 0 2.5644379655 -3.6064769713 -0.7579247518 0 -1.1957658132 -2.0404611108 1.3730654964 0 -0.834727544 1.98089919 -0.1028574286 0 2.176321704 1.5559117332 2.2909367046 0 0.3663053211 0.3007447042 2.7198296022 0 -0.2688448692 -2.067915571 -1.0968316997 0 3.1638096861 -1.1945477799 1.3283858156 0 -3.6456916999 -1.8866541031 1.1913715109 0 -3.2770322763 2.1389271264 -0.271968052 0 2.4069312067 2.7608352199 -2.4889089644 0 3.5180996271 3.4868833213 1.594987465 0 3.6526439462 4.1060643274 -0.8195342728 0 3.0633852564 -4.4860791141 -1.1515392393 Gaussian 16 18-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7412,.5442,-2.3036;-5.3571,.2457,.3124;.8957,-.3565,2.2476;1.3364,-3.3567,-1.2101;3.2427,-2.8762,.1317;.6918,-.1789,.83;-.8232,-.0555,.6128;1.4935,1.0466,.3252;1.3244,-1.4399,.2236;-1.6407,-1.1288,.9927;-1.4309,1.1206,.1715;1.5947,1.4208,-1.0246;2.2106,1.8226,1.2438;.7248,-2.271,-.7172;2.6171,-1.7974,.6114;-3.0254,-1.0479,.9013;-2.8184,1.2222,.0769;2.36,2.5086,-1.4368;2.979,2.9144,.8489;-3.5991,.1318,.4359;3.0563,3.2606,-.4962;2.5644,-3.6065,-.7579;-1.1958,-2.0405,1.3731;-.8347,1.9809,-.1029;2.1763,1.5559,2.2909;.3663,.3007,2.7198;-.2688,-2.0679,-1.0968;3.1638,-1.1945,1.3284;-3.6457,-1.8867,1.1914;-3.277,2.1389,-.272;2.4069,2.7608,-2.4889;3.5181,3.4869,1.595;3.6526,4.1061,-.8195;3.0634,-4.4861,-1.1515; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/octanol/CONF8/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 fenarimol CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 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 34.9688527 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 3 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 14.2400000 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 594 A 572 A 572 922 594 85 85 1999.6326860679 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 -0.0437219144 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.642413 0.000000 4.642042 6.573009 0.000000 4.094758 7.752284 4.598961 0.000000 4.887482 9.150701 4.041558 2.380174 0.000000 3.216358 6.085836 1.443123 3.830858 3.777549 0.000000 3.363378 4.553809 2.391152 4.345658 4.971869 1.535464 0.000000 2.780117 6.897269 2.453965 4.665950 4.299520 1.549075 2.581557 0.000000 3.265555 6.891447 2.335392 2.393636 2.398131 1.535596 2.584674 2.494402 0.000000 4.397500 4.020374 2.933300 4.321924 5.257623 2.523751 1.401668 3.873160 3.079034 0.000000 3.343114 4.024992 3.450307 5.441755 6.149652 2.574517 1.395387 2.929334 3.761750 2.403756 0.000000 1.770032 7.176079 3.788717 4.788063 4.745195 2.610320 3.272086 1.404276 3.132851 4.586687 3.267252 0.000000 4.046966 7.786175 2.735937 5.797498 4.937688 2.546420 3.623450 1.400097 3.531346 4.858657 3.860449 2.384585 0.000000 3.231482 6.662097 3.533323 1.340005 2.725189 2.602263 3.012297 3.561525 1.391179 3.134367 4.115817 3.805365 4.776101 0.000000 4.183249 8.237202 2.777880 2.718311 1.336120 2.524688 3.856172 3.071349 1.396125 4.326836 5.009432 3.752134 3.697278 2.360133 0.000000 5.195574 2.730741 4.203012 5.367863 6.574526 3.818125 2.432715 5.013976 4.419763 1.390077 2.788866 5.581173 5.981099 4.263796 5.699471 0.000000 4.335580 2.730164 4.582479 6.315472 7.316931 3.853876 2.429143 4.322660 4.926666 2.784416 1.394515 4.552867 5.197487 5.038641 6.240925 2.424081 0.000000 2.689017 8.230059 4.891596 5.958239 5.677602 3.891526 4.572506 2.447977 4.406828 5.927774 4.345555 1.392431 2.771009 5.102583 4.775235 6.864289 5.546363 0.000000 4.534795 8.769248 4.122526 6.801774 5.840797 3.847096 4.830343 2.443238 4.699868 6.140789 4.808662 2.767129 1.392205 5.867087 4.731662 7.194129 6.088486 2.402599 0.000000 5.149118 1.765952 4.870729 6.264026 7.480057 4.320207 2.787884 5.175362 5.172714 2.394672 2.397737 5.547145 6.104526 5.079332 6.511094 1.391931 1.388341 6.683385 7.154391 0.000000 4.000743 8.973803 5.027975 6.874376 6.171700 4.379542 5.222734 2.831745 5.060934 6.598927 5.016015 2.408424 2.410528 6.007022 5.196515 7.583170 6.244708 1.391134 1.391129 7.413087 0.000000 4.789741 8.873311 4.730726 1.332283 1.335929 4.216182 5.095546 4.896074 2.682322 5.185273 6.258725 5.126880 5.797152 2.273621 2.269438 6.367575 7.279325 6.156021 6.728705 7.306810 6.889692 0.000000 4.893902 4.864991 2.823904 3.849273 4.683958 2.706129 2.158024 4.226171 2.834310 1.083439 3.389882 5.051312 5.152045 2.847985 3.895791 2.134319 3.867601 6.421262 6.500282 3.372406 7.048123 4.597027 0.000000 3.064472 4.861597 3.739299 5.867670 6.346008 2.804538 2.158481 2.544934 4.058409 3.394097 1.082023 2.658099 3.333581 4.570390 5.167303 3.870575 2.131438 3.502018 4.040009 3.369207 4.114934 6.572839 4.298841 0.000000 4.918674 7.898316 2.302047 6.090679 5.044129 2.710695 3.796021 2.142397 3.738290 4.843828 4.206324 3.368838 1.081118 5.079510 3.776267 5.980727 5.473685 3.851935 2.137533 6.231006 3.383569 6.008032 5.014714 3.870049 0.000000 5.043313 6.209334 0.967108 5.455470 5.006515 1.976755 2.445692 2.749798 3.190492 3.009085 3.224254 4.096830 2.810036 4.307652 3.730157 4.077943 4.239940 5.111456 4.142147 4.579274 5.132242 5.673883 3.120110 3.497565 2.244004 0.000000 3.049527 5.764473 3.933171 2.061677 3.807026 2.864212 2.698160 3.850771 2.162492 2.670241 3.622941 3.955907 5.173248 1.082905 3.364484 3.554135 4.324693 5.288732 6.257610 4.275367 6.309601 3.241839 2.638243 4.207269 5.530636 4.536614 0.000000 4.699364 8.701278 2.586807 3.802399 2.065508 2.718572 4.207822 2.969737 2.159659 4.816686 5.273450 3.852068 3.165265 3.360373 1.084662 6.205685 6.572250 4.691010 4.140934 6.949335 4.815534 3.244895 4.441111 5.302850 3.076794 3.463820 4.292734 0.000000 6.112987 2.872001 4.907216 5.722678 7.039321 4.675554 3.413876 5.980461 5.083135 2.152625 3.871582 6.581150 6.932382 4.784521 6.290224 1.082734 3.404641 7.892635 8.188618 2.155677 8.617393 6.732255 2.461464 4.953233 6.852455 4.818404 4.083115 6.845955 0.000000 4.776689 2.872707 5.476024 7.236398 8.235368 4.726366 3.408735 4.930279 5.850413 3.867138 2.154532 4.981577 5.701938 5.971651 7.142548 3.405286 1.082743 5.767979 6.402768 2.152559 6.435824 8.207838 4.950262 2.453248 6.053714 5.060008 5.237091 7.426818 4.299137 0.000000 2.778957 8.628641 5.868223 6.340790 6.272331 4.753840 5.290153 3.419324 5.116246 6.605609 4.949441 2.144690 3.853811 5.593579 5.516673 7.450571 6.021214 1.082935 3.389995 7.179098 2.154641 6.600286 7.137697 4.099987 4.934769 6.111232 5.693373 5.548843 8.472182 6.132621 0.000000 5.618724 9.535154 4.698391 7.711219 6.534985 4.691632 5.688559 3.415582 5.564761 6.948405 5.667251 3.850995 2.145372 6.804588 5.450078 7.991454 6.898206 3.389702 1.083970 7.953334 2.153465 7.534018 7.267827 4.908948 2.452216 4.620666 7.241728 4.702382 8.964247 7.174700 4.294188 0.000000 4.833859 9.867068 6.076412 7.823706 7.058676 5.463399 6.277174 3.915641 6.104661 7.662070 5.978062 3.389359 3.398660 7.017842 6.162071 8.609393 7.141083 2.145677 2.158181 8.364187 1.083925 7.789177 8.129843 5.016618 4.284604 6.148787 7.319358 5.740123 9.655160 7.224256 2.479567 2.496278 0.000000 5.658947 9.769211 5.771127 2.064339 2.066512 5.301154 6.152129 5.937696 3.767476 6.164242 7.306415 6.088041 6.801785 3.250241 3.245889 7.287588 8.287914 7.035721 7.666543 8.260375 7.774401 1.085164 5.522232 7.623439 7.010219 6.721266 4.117556 4.122413 7.566899 9.212234 7.398463 8.445017 8.618723 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8479,-.6127,2.21;-5.4794,-.2176,.2274;.5526,.3539,-2.3207;1.3724,3.2982,1.1158;3.1284,2.8196,-.4181;.4907,.1573,-.8924;-.9959,.045,-.5251;1.3258,-1.0832,-.488;1.195,1.4031,-.3356;-1.8358,1.1315,-.8056;-1.5688,-1.1317,-.041;1.5585,-1.4783,.8393;1.9381,-1.8522,-1.485;.7024,2.2258,.6723;2.4458,1.754,-.847;-3.205,1.0625,-.5761;-2.9408,-1.2215,.1919;2.3495,-2.5793,1.1571;2.7304,-2.957,-1.1848;-3.7418,-.1185,-.0714;2.9392,-3.3239,.1407;2.5513,3.543,.5454;-1.4215,2.0445,-1.2164;-.9575,-2.0016,.1599;1.8013,-1.5697,-2.5196;-.0289,-.2912,-2.7461;-.25,2.0265,1.1474;2.9109,1.1567,-1.6238;-3.8422,1.9112,-.7904;-3.3719,-2.1389,.5726;2.4995,-2.8475,2.1955;3.1852,-3.5235,-1.9893;3.5558,-4.1796,.3905;3.097,4.4119,.8987; 0.3328461 0.1834683 0.1475331 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= 572 RedAO= T EigKep= 1.06D-06 NBF= 572 NBsUse= 568 1.00D-06 EigRej= 9.15D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 587 587 587 587 587 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.47278288234 -1760.47278288220 0.000000000137 -1760.47278288 2 1.754669664669e+03 -8.139931131273e+03 2.625203647694e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774152092 LenY= 3773798662 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 4.4225 280.35 0.0055 0.000 81 86 -0.13832 82 86 0.19533 83 86 0.63648 84 86 -0.10779 -1760.31025815 2 Singlet-A 4.6534 266.44 0.0005 0.000 81 87 -0.13256 82 87 0.19396 83 87 0.61761 83 90 0.15623 84 87 -0.11754 3 Singlet-A 4.8401 256.16 0.0014 0.000 84 86 0.14083 85 86 0.66730 4 Singlet-A 4.8805 254.04 0.0137 0.000 83 86 0.13949 84 86 0.67266 85 86 -0.11508 5 Singlet-A 4.9930 248.31 0.0209 0.000 82 88 0.12171 82 89 -0.16860 82 91 -0.11133 84 87 0.56354 84 90 -0.15019 85 87 0.26845 6 Singlet-A 5.0618 244.94 0.0091 0.000 83 87 -0.13607 84 87 -0.25386 85 87 0.63257 7 Singlet-A 5.1228 242.03 0.0011 0.000 81 86 0.19717 81 88 0.26812 81 89 0.16896 82 86 0.21506 84 89 -0.12353 85 86 0.12672 85 88 -0.23399 85 89 0.33214 85 91 -0.29382 8 Singlet-A 5.1508 240.71 0.0147 0.000 81 86 -0.10575 82 86 0.61924 83 86 -0.19334 85 89 -0.10465 9 Singlet-A 5.2848 234.61 0.0472 0.000 82 87 -0.33219 82 88 -0.15736 82 89 0.18031 82 91 0.10987 83 87 0.13008 84 87 0.23841 84 88 0.26760 84 90 0.33660 10 Singlet-A 5.3594 231.34 0.0013 0.000 81 86 0.59054 82 87 0.11223 83 86 0.11251 85 88 0.30387 PT32794S 2021-11-18T18:30:16.000 -101.56037 -101.55972 -19.14218 -14.32825 -14.32787 -10.27512 -10.24826 -10.24533 -10.24477 -10.22911 -10.22899 -10.20864 -10.20650 -10.20035 -10.19175 -10.19143 -10.19083 -10.19054 -10.19028 -10.18696 -10.18667 -10.18396 -9.47493 -9.47488 -7.23938 -7.23927 -7.22989 -7.22976 -7.22950 -7.22935 -1.04930 -0.99776 -0.90519 -0.90000 -0.89946 -0.85293 -0.84575 -0.82394 -0.77977 -0.76678 -0.75594 -0.74308 -0.70059 -0.66949 -0.64844 -0.63163 -0.61846 -0.61189 -0.59252 -0.55258 -0.54170 -0.53608 -0.51736 -0.49763 -0.49178 -0.48144 -0.47116 -0.46134 -0.45609 -0.44458 -0.43891 -0.43597 -0.43204 -0.42564 -0.42066 -0.40996 -0.40074 -0.39805 -0.37663 -0.36927 -0.36616 -0.36025 -0.34921 -0.34234 -0.33205 -0.32356 -0.32209 -0.31705 -0.30854 -0.28974 -0.27298 -0.26767 -0.26605 -0.25770 -0.25509 -0.05422 -0.04703 -0.03638 -0.03337 -0.02457 -0.02386 -0.00034 0.00093 0.00684 0.01470 0.01829 0.02192 0.03161 0.03450 0.03879 0.04206 0.04640 0.04982 0.05426 0.05602 0.06143 0.06674 0.06963 0.07347 0.07643 0.08647 0.08736 0.09448 0.09881 0.10029 0.10255 0.10438 0.10602 0.11043 0.11472 0.11489 0.11891 0.12083 0.12490 0.13366 0.13723 0.13837 0.14150 0.14391 0.14655 0.15078 0.15314 0.15806 0.16075 0.16312 0.16784 0.17149 0.17373 0.17740 0.18109 0.18241 0.18427 0.18847 0.19387 0.19429 0.19665 0.19846 0.20139 0.20349 0.20636 0.21081 0.21231 0.21540 0.21753 0.21975 0.22266 0.22325 0.22403 0.22990 0.23298 0.23543 0.23926 0.24043 0.24255 0.24566 0.24872 0.25110 0.25528 0.25658 0.25830 0.26362 0.26626 0.26918 0.27523 0.27603 0.28038 0.28060 0.28507 0.29081 0.29107 0.29537 0.30131 0.30489 0.30734 0.30908 0.31418 0.31965 0.32243 0.32824 0.33226 0.33643 0.33825 0.34323 0.34861 0.35083 0.35625 0.36105 0.36437 0.37100 0.37643 0.38575 0.39390 0.39561 0.40245 0.41464 0.42825 0.43884 0.45106 0.45784 0.46008 0.46242 0.46800 0.48849 0.49894 0.50698 0.51321 0.51920 0.52810 0.52868 0.53247 0.53877 0.54305 0.54643 0.55932 0.57066 0.57102 0.58017 0.58222 0.58821 0.59299 0.59584 0.60125 0.60953 0.61204 0.61343 0.62535 0.63229 0.63821 0.64051 0.65186 0.65974 0.66345 0.66811 0.67128 0.67619 0.67876 0.68581 0.69166 0.69406 0.69555 0.70498 0.70834 0.71792 0.72232 0.72425 0.73135 0.73590 0.74112 0.74241 0.75086 0.75528 0.76239 0.77220 0.77611 0.78472 0.79429 0.79954 0.81822 0.82835 0.83475 0.83703 0.84293 0.84579 0.84981 0.85444 0.86134 0.86508 0.87349 0.87465 0.87697 0.88087 0.88629 0.89318 0.89906 0.90191 0.91333 0.91925 0.92397 0.93239 0.93601 0.94563 0.94689 0.95285 0.95789 0.96633 0.97566 0.98108 0.98422 0.99537 0.99999 1.01163 1.02065 1.03210 1.03867 1.04132 1.04732 1.05725 1.05878 1.07675 1.08233 1.09353 1.10446 1.11031 1.11758 1.12361 1.13561 1.14739 1.15937 1.16048 1.16383 1.16945 1.19030 1.19917 1.21791 1.24091 1.25785 1.27453 1.28860 1.29593 1.30084 1.30781 1.31786 1.32661 1.33399 1.35722 1.36956 1.37482 1.38817 1.39791 1.43139 1.43803 1.44476 1.44954 1.49095 1.49620 1.51765 1.53574 1.53709 1.54220 1.55091 1.55552 1.56691 1.56862 1.57715 1.58695 1.58842 1.59748 1.61054 1.61135 1.62117 1.62935 1.64226 1.66481 1.67331 1.68730 1.69494 1.70468 1.71114 1.72356 1.72972 1.74697 1.75187 1.75509 1.77043 1.78917 1.79627 1.79920 1.80621 1.81447 1.83420 1.84807 1.85149 1.86186 1.88577 1.89837 1.90554 1.91412 1.92046 1.92327 1.92924 1.94137 1.94986 1.95731 1.96879 1.97278 1.97774 1.98607 1.99143 2.00295 2.01766 2.03290 2.03953 2.04760 2.05945 2.06392 2.08204 2.09104 2.11488 2.12991 2.14478 2.15720 2.17368 2.19511 2.20120 2.23226 2.24101 2.25822 2.27971 2.28491 2.29707 2.30828 2.32246 2.32611 2.32791 2.33720 2.34571 2.35316 2.38122 2.40117 2.41191 2.41762 2.42822 2.44172 2.45370 2.45664 2.48557 2.50656 2.51825 2.53981 2.57584 2.57751 2.62188 2.62772 2.63468 2.64321 2.67628 2.67995 2.69376 2.70831 2.72473 2.72742 2.73632 2.74003 2.74729 2.75254 2.76035 2.77110 2.77826 2.78392 2.79382 2.80066 2.80759 2.82273 2.82380 2.83707 2.83967 2.84322 2.85057 2.86554 2.87540 2.88304 2.89300 2.89975 2.91514 2.91887 2.92983 2.93774 2.94657 2.94862 2.95958 3.00108 3.01557 3.02265 3.03085 3.04867 3.09437 3.10107 3.11113 3.14033 3.17016 3.19439 3.20103 3.21549 3.24100 3.26205 3.34456 3.36032 3.39432 3.40011 3.40779 3.42573 3.45372 3.49546 3.52030 3.55625 3.57775 3.59132 3.61629 3.63087 3.67924 3.68425 3.70017 3.76151 3.78608 3.84500 3.87031 3.91530 3.93215 3.95528 3.99701 4.03547 4.07619 4.13412 4.15652 4.16262 4.17536 4.18660 4.30225 4.37766 4.45555 4.50484 4.83514 4.84360 4.95097 5.21110 5.28510 5.44474 5.66408 9.77425 9.90337 23.53260 23.60297 23.78051 23.81177 23.92559 23.93000 23.95057 23.96457 23.97979 24.00953 24.04335 24.05964 24.08639 24.09601 24.10148 24.17394 24.18215 25.83211 26.02989 26.11893 26.42003 26.58007 26.83522 35.62143 35.65451 49.98561 215.76567 215.91950 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 Cl 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 0.083563 0.387623 -0.182345 -0.122147 -0.155335 0.372888 0.048286 0.426207 0.670821 -0.336968 -0.635998 -0.872796 -0.086299 -0.674397 -0.075298 -0.892075 -0.374309 0.195786 -0.553015 0.686974 -0.160203 0.027577 0.182343 0.197806 0.157990 0.249569 0.198205 0.188425 0.179786 0.177174 0.179765 0.165607 0.169167 0.175624 -0.00000 0.2633 -5.4007 -2.3886 5.9112 -155.2818 -137.0906 -141.1737 -16.7156 2.2650 -0.0205 -10.7664 7.4248 3.3417 -16.7156 2.2650 -0.0205 29.5876 -57.3146 -17.2218 4.3963 -42.3279 6.3050 0.7152 -29.6705 -4.6216 17.0132 -6470.1372 -3027.9418 -1148.8427 -219.4255 43.0242 -137.8808 -54.7914 -12.4543 18.4188 -1367.9968 -1181.3820 -722.8470 25.0739 42.2598 -55.0854 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 PAULAPLA 2021-11-18T00:00:00.000 0 Electronic spectrum fenarimol CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.4727829 RMSD=4.974e-09 PG=C01 [X(C17H12Cl2N2O1)] 0 0.7411641807 0.5441939205 -2.3036368736 0 -5.3570911237 0.2457096025 0.3124374383 0 0.8956730499 -0.3565413303 2.2475560022 0 1.3363773575 -3.3566929885 -1.2100894553 0 3.2426940626 -2.8762037341 0.1316679576 0 0.6918109984 -0.1789422701 0.8299865903 0 -0.8231893268 -0.0554602862 0.6127866465 0 1.4935039645 1.0466477774 0.3251605872 0 1.3244292343 -1.4399435668 0.223584318 0 -1.640714293 -1.1287673493 0.9927044022 0 -1.4308638175 1.1206054535 0.1715310366 0 1.5947224636 1.4207943306 -1.0245657443 0 2.2106364784 1.8226044999 1.2437914086 0 0.7247968433 -2.2710308791 -0.7172208855 0 2.6170985875 -1.7974353731 0.6113612506 0 -3.0254281111 -1.047920157 0.9013500965 0 -2.8184450264 1.2222180476 0.0768503131 0 2.3599956238 2.5085788084 -1.4368101149 0 2.9789786686 2.91438207 0.8489427508 0 -3.5991483779 0.1317677962 0.4358908416 0 3.0563163218 3.2606475605 -0.4961813327 0 2.5644379655 -3.6064769713 -0.7579247518 0 -1.1957658132 -2.0404611108 1.3730654964 0 -0.834727544 1.98089919 -0.1028574286 0 2.176321704 1.5559117332 2.2909367046 0 0.3663053211 0.3007447042 2.7198296022 0 -0.2688448692 -2.067915571 -1.0968316997 0 3.1638096861 -1.1945477799 1.3283858156 0 -3.6456916999 -1.8866541031 1.1913715109 0 -3.2770322763 2.1389271264 -0.271968052 0 2.4069312067 2.7608352199 -2.4889089644 0 3.5180996271 3.4868833213 1.594987465 0 3.6526439462 4.1060643274 -0.8195342728 0 3.0633852564 -4.4860791141 -1.1515392393 Gaussian 16 18-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C17H12Cl2N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.7412,.5442,-2.3036;-5.3571,.2457,.3124;.8957,-.3565,2.2476;1.3364,-3.3567,-1.2101;3.2427,-2.8762,.1317;.6918,-.1789,.83;-.8232,-.0555,.6128;1.4935,1.0466,.3252;1.3244,-1.4399,.2236;-1.6407,-1.1288,.9927;-1.4309,1.1206,.1715;1.5947,1.4208,-1.0246;2.2106,1.8226,1.2438;.7248,-2.271,-.7172;2.6171,-1.7974,.6114;-3.0254,-1.0479,.9013;-2.8184,1.2222,.0769;2.36,2.5086,-1.4368;2.979,2.9144,.8489;-3.5991,.1318,.4359;3.0563,3.2606,-.4962;2.5644,-3.6065,-.7579;-1.1958,-2.0405,1.3731;-.8347,1.9809,-.1029;2.1763,1.5559,2.2909;.3663,.3007,2.7198;-.2688,-2.0679,-1.0968;3.1638,-1.1945,1.3284;-3.6457,-1.8867,1.1914;-3.277,2.1389,-.272;2.4069,2.7608,-2.4889;3.5181,3.4869,1.595;3.6526,4.1061,-.8195;3.0634,-4.4861,-1.1515; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenarimol/octanol/CONF8/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fenarimol CONF8 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 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 34.9688527 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 3 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 14.2400000 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 1114 A 982 A 982 1442 1114 85 85 1999.6326860679 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 -0.0437219144 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.642413 0.000000 4.642042 6.573009 0.000000 4.094758 7.752284 4.598961 0.000000 4.887482 9.150701 4.041558 2.380174 0.000000 3.216358 6.085836 1.443123 3.830858 3.777549 0.000000 3.363378 4.553809 2.391152 4.345658 4.971869 1.535464 0.000000 2.780117 6.897269 2.453965 4.665950 4.299520 1.549075 2.581557 0.000000 3.265555 6.891447 2.335392 2.393636 2.398131 1.535596 2.584674 2.494402 0.000000 4.397500 4.020374 2.933300 4.321924 5.257623 2.523751 1.401668 3.873160 3.079034 0.000000 3.343114 4.024992 3.450307 5.441755 6.149652 2.574517 1.395387 2.929334 3.761750 2.403756 0.000000 1.770032 7.176079 3.788717 4.788063 4.745195 2.610320 3.272086 1.404276 3.132851 4.586687 3.267252 0.000000 4.046966 7.786175 2.735937 5.797498 4.937688 2.546420 3.623450 1.400097 3.531346 4.858657 3.860449 2.384585 0.000000 3.231482 6.662097 3.533323 1.340005 2.725189 2.602263 3.012297 3.561525 1.391179 3.134367 4.115817 3.805365 4.776101 0.000000 4.183249 8.237202 2.777880 2.718311 1.336120 2.524688 3.856172 3.071349 1.396125 4.326836 5.009432 3.752134 3.697278 2.360133 0.000000 5.195574 2.730741 4.203012 5.367863 6.574526 3.818125 2.432715 5.013976 4.419763 1.390077 2.788866 5.581173 5.981099 4.263796 5.699471 0.000000 4.335580 2.730164 4.582479 6.315472 7.316931 3.853876 2.429143 4.322660 4.926666 2.784416 1.394515 4.552867 5.197487 5.038641 6.240925 2.424081 0.000000 2.689017 8.230059 4.891596 5.958239 5.677602 3.891526 4.572506 2.447977 4.406828 5.927774 4.345555 1.392431 2.771009 5.102583 4.775235 6.864289 5.546363 0.000000 4.534795 8.769248 4.122526 6.801774 5.840797 3.847096 4.830343 2.443238 4.699868 6.140789 4.808662 2.767129 1.392205 5.867087 4.731662 7.194129 6.088486 2.402599 0.000000 5.149118 1.765952 4.870729 6.264026 7.480057 4.320207 2.787884 5.175362 5.172714 2.394672 2.397737 5.547145 6.104526 5.079332 6.511094 1.391931 1.388341 6.683385 7.154391 0.000000 4.000743 8.973803 5.027975 6.874376 6.171700 4.379542 5.222734 2.831745 5.060934 6.598927 5.016015 2.408424 2.410528 6.007022 5.196515 7.583170 6.244708 1.391134 1.391129 7.413087 0.000000 4.789741 8.873311 4.730726 1.332283 1.335929 4.216182 5.095546 4.896074 2.682322 5.185273 6.258725 5.126880 5.797152 2.273621 2.269438 6.367575 7.279325 6.156021 6.728705 7.306810 6.889692 0.000000 4.893902 4.864991 2.823904 3.849273 4.683958 2.706129 2.158024 4.226171 2.834310 1.083439 3.389882 5.051312 5.152045 2.847985 3.895791 2.134319 3.867601 6.421262 6.500282 3.372406 7.048123 4.597027 0.000000 3.064472 4.861597 3.739299 5.867670 6.346008 2.804538 2.158481 2.544934 4.058409 3.394097 1.082023 2.658099 3.333581 4.570390 5.167303 3.870575 2.131438 3.502018 4.040009 3.369207 4.114934 6.572839 4.298841 0.000000 4.918674 7.898316 2.302047 6.090679 5.044129 2.710695 3.796021 2.142397 3.738290 4.843828 4.206324 3.368838 1.081118 5.079510 3.776267 5.980727 5.473685 3.851935 2.137533 6.231006 3.383569 6.008032 5.014714 3.870049 0.000000 5.043313 6.209334 0.967108 5.455470 5.006515 1.976755 2.445692 2.749798 3.190492 3.009085 3.224254 4.096830 2.810036 4.307652 3.730157 4.077943 4.239940 5.111456 4.142147 4.579274 5.132242 5.673883 3.120110 3.497565 2.244004 0.000000 3.049527 5.764473 3.933171 2.061677 3.807026 2.864212 2.698160 3.850771 2.162492 2.670241 3.622941 3.955907 5.173248 1.082905 3.364484 3.554135 4.324693 5.288732 6.257610 4.275367 6.309601 3.241839 2.638243 4.207269 5.530636 4.536614 0.000000 4.699364 8.701278 2.586807 3.802399 2.065508 2.718572 4.207822 2.969737 2.159659 4.816686 5.273450 3.852068 3.165265 3.360373 1.084662 6.205685 6.572250 4.691010 4.140934 6.949335 4.815534 3.244895 4.441111 5.302850 3.076794 3.463820 4.292734 0.000000 6.112987 2.872001 4.907216 5.722678 7.039321 4.675554 3.413876 5.980461 5.083135 2.152625 3.871582 6.581150 6.932382 4.784521 6.290224 1.082734 3.404641 7.892635 8.188618 2.155677 8.617393 6.732255 2.461464 4.953233 6.852455 4.818404 4.083115 6.845955 0.000000 4.776689 2.872707 5.476024 7.236398 8.235368 4.726366 3.408735 4.930279 5.850413 3.867138 2.154532 4.981577 5.701938 5.971651 7.142548 3.405286 1.082743 5.767979 6.402768 2.152559 6.435824 8.207838 4.950262 2.453248 6.053714 5.060008 5.237091 7.426818 4.299137 0.000000 2.778957 8.628641 5.868223 6.340790 6.272331 4.753840 5.290153 3.419324 5.116246 6.605609 4.949441 2.144690 3.853811 5.593579 5.516673 7.450571 6.021214 1.082935 3.389995 7.179098 2.154641 6.600286 7.137697 4.099987 4.934769 6.111232 5.693373 5.548843 8.472182 6.132621 0.000000 5.618724 9.535154 4.698391 7.711219 6.534985 4.691632 5.688559 3.415582 5.564761 6.948405 5.667251 3.850995 2.145372 6.804588 5.450078 7.991454 6.898206 3.389702 1.083970 7.953334 2.153465 7.534018 7.267827 4.908948 2.452216 4.620666 7.241728 4.702382 8.964247 7.174700 4.294188 0.000000 4.833859 9.867068 6.076412 7.823706 7.058676 5.463399 6.277174 3.915641 6.104661 7.662070 5.978062 3.389359 3.398660 7.017842 6.162071 8.609393 7.141083 2.145677 2.158181 8.364187 1.083925 7.789177 8.129843 5.016618 4.284604 6.148787 7.319358 5.740123 9.655160 7.224256 2.479567 2.496278 0.000000 5.658947 9.769211 5.771127 2.064339 2.066512 5.301154 6.152129 5.937696 3.767476 6.164242 7.306415 6.088041 6.801785 3.250241 3.245889 7.287588 8.287914 7.035721 7.666543 8.260375 7.774401 1.085164 5.522232 7.623439 7.010219 6.721266 4.117556 4.122413 7.566899 9.212234 7.398463 8.445017 8.618723 0.000000 C17H12Cl2N2O 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 0 319.1006999999998 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:34nCl0Cl0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8479,-.6127,2.21;-5.4794,-.2176,.2274;.5526,.3539,-2.3207;1.3724,3.2982,1.1158;3.1284,2.8196,-.4181;.4907,.1573,-.8924;-.9959,.045,-.5251;1.3258,-1.0832,-.488;1.195,1.4031,-.3356;-1.8358,1.1315,-.8056;-1.5688,-1.1317,-.041;1.5585,-1.4783,.8393;1.9381,-1.8522,-1.485;.7024,2.2258,.6723;2.4458,1.754,-.847;-3.205,1.0625,-.5761;-2.9408,-1.2215,.1919;2.3495,-2.5793,1.1571;2.7304,-2.957,-1.1848;-3.7418,-.1185,-.0714;2.9392,-3.3239,.1407;2.5513,3.543,.5454;-1.4215,2.0445,-1.2164;-.9575,-2.0016,.1599;1.8013,-1.5697,-2.5196;-.0289,-.2912,-2.7461;-.25,2.0265,1.1474;2.9109,1.1567,-1.6238;-3.8422,1.9112,-.7904;-3.3719,-2.1389,.5726;2.4995,-2.8475,2.1955;3.1852,-3.5235,-1.9893;3.5558,-4.1796,.3905;3.097,4.4119,.8987; 0.3328461 0.1834683 0.1475331 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= 982 RedAO= T EigKep= 1.08D-06 NBF= 982 NBsUse= 975 1.00D-06 EigRej= 9.75D-07 NBFU= 975 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= 1101 1101 1101 1101 1101 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -1760.47662530010 -1760.53961926280 -0.062993962706 -1760.53951816699 0.000101095813 -1760.53998732898 -0.000469161985 -1760.54004021861 -0.000052889636 -1760.54004394050 -0.000003721892 -1760.54004451576 -0.000000575254 -1760.54004455058 -0.000000034826 -1760.54004455717 -0.000000006581 -1760.54004455719 -0.000000000027 -1760.54004455720 -0.000000000012 -1760.54004455738 -0.000000000176 -1760.54004456 12 1.754360729113e+03 -8.140069393065e+03 2.625583583368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772363844 LenY= 3771121734 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. PT36527.400S 2021-11-18T19:08:44.000 -101.55836 -101.55763 -19.14144 -14.32659 -14.32619 -10.27249 -10.24591 -10.24318 -10.24236 -10.22671 -10.22667 -10.20654 -10.20405 -10.19845 -10.18984 -10.18955 -10.18893 -10.18870 -10.18845 -10.18505 -10.18493 -10.18232 -9.47305 -9.47288 -7.23678 -7.23655 -7.22838 -7.22816 -7.22799 -7.22771 -1.04616 -0.99400 -0.90215 -0.89689 -0.89633 -0.85030 -0.84322 -0.82121 -0.77738 -0.76472 -0.75377 -0.74109 -0.69808 -0.66716 -0.64612 -0.62947 -0.61640 -0.60998 -0.59033 -0.55030 -0.53983 -0.53406 -0.51502 -0.49566 -0.48948 -0.47938 -0.46918 -0.45945 -0.45443 -0.44277 -0.43725 -0.43412 -0.43059 -0.42374 -0.41885 -0.40899 -0.39993 -0.39682 -0.37501 -0.36753 -0.36446 -0.35878 -0.34869 -0.34174 -0.33105 -0.32267 -0.32101 -0.31618 -0.30768 -0.28839 -0.27240 -0.26689 -0.26517 -0.25692 -0.25421 -0.05360 -0.04622 -0.03670 -0.03373 -0.02437 -0.02419 -0.00178 -0.00044 0.00533 0.01328 0.01695 0.02076 0.03019 0.03281 0.03745 0.03969 0.04497 0.04761 0.05267 0.05445 0.06074 0.06631 0.06766 0.07188 0.07461 0.08466 0.08650 0.09287 0.09689 0.09932 0.10042 0.10318 0.10463 0.10953 0.11230 0.11284 0.11650 0.11946 0.12203 0.13108 0.13485 0.13565 0.13950 0.14250 0.14528 0.14637 0.15012 0.15438 0.15658 0.15950 0.16240 0.16749 0.16906 0.17283 0.17728 0.17838 0.17975 0.18355 0.18704 0.18865 0.19074 0.19408 0.19579 0.19921 0.20004 0.20414 0.20604 0.20719 0.21153 0.21453 0.21656 0.21742 0.21823 0.22109 0.22447 0.22755 0.23252 0.23482 0.23585 0.24015 0.24083 0.24522 0.24721 0.24912 0.25053 0.25424 0.25957 0.26421 0.26549 0.26587 0.26942 0.27321 0.27712 0.27827 0.28299 0.28705 0.28834 0.29374 0.29818 0.30067 0.30221 0.30538 0.30780 0.30856 0.31012 0.31219 0.31465 0.32157 0.32805 0.32936 0.33634 0.33912 0.34482 0.34618 0.35185 0.35343 0.36081 0.36160 0.36892 0.37282 0.37693 0.38198 0.38375 0.39102 0.39449 0.39681 0.40303 0.40871 0.41090 0.41322 0.41970 0.42004 0.42490 0.43311 0.43838 0.43958 0.44917 0.45542 0.46082 0.46205 0.46514 0.46652 0.47212 0.47712 0.48118 0.48310 0.48452 0.48837 0.49046 0.49679 0.50116 0.50301 0.50547 0.51329 0.51738 0.52319 0.52980 0.53677 0.53946 0.54460 0.54992 0.55402 0.55549 0.55915 0.56290 0.56720 0.57089 0.57281 0.57454 0.57630 0.57940 0.58320 0.58485 0.59024 0.59321 0.59590 0.59762 0.60072 0.60566 0.60765 0.60942 0.60992 0.61545 0.62176 0.62455 0.62778 0.63254 0.63679 0.64212 0.64529 0.65008 0.65454 0.65576 0.65951 0.66451 0.66740 0.67010 0.67236 0.67502 0.67933 0.68302 0.68680 0.69831 0.70816 0.71086 0.71563 0.72812 0.73061 0.73545 0.73695 0.74119 0.74239 0.74760 0.75566 0.75684 0.75971 0.76536 0.76749 0.76883 0.77908 0.78726 0.78917 0.79293 0.80285 0.80416 0.80661 0.81679 0.81811 0.82386 0.83842 0.84209 0.84265 0.85005 0.86166 0.86625 0.87467 0.87846 0.88374 0.89386 0.89522 0.90634 0.91011 0.91278 0.92368 0.92427 0.93083 0.93525 0.95119 0.95917 0.96400 0.97613 0.98017 0.98525 0.99230 0.99786 1.00494 1.01419 1.02193 1.02569 1.03001 1.04222 1.04724 1.04887 1.05696 1.06238 1.07411 1.08026 1.08660 1.09110 1.09357 1.10069 1.10377 1.10636 1.12061 1.12318 1.12764 1.13417 1.14143 1.14533 1.14933 1.15456 1.15716 1.16530 1.16967 1.17193 1.17432 1.17941 1.18344 1.18691 1.18870 1.19396 1.19638 1.20042 1.20513 1.20934 1.21930 1.22111 1.22891 1.23262 1.23460 1.23595 1.24491 1.24852 1.25229 1.25894 1.26365 1.27025 1.27389 1.27818 1.28377 1.28784 1.29360 1.29634 1.29926 1.30584 1.30795 1.31233 1.31768 1.32275 1.32811 1.33330 1.33881 1.34228 1.34648 1.35079 1.35632 1.35987 1.36989 1.37570 1.37779 1.38299 1.38509 1.39034 1.39317 1.40048 1.40308 1.40434 1.40929 1.41615 1.42445 1.43121 1.43390 1.43645 1.43983 1.44417 1.44804 1.44987 1.46225 1.46851 1.47567 1.48118 1.48954 1.49258 1.49625 1.50592 1.51201 1.52455 1.54167 1.54266 1.55228 1.55600 1.57436 1.57665 1.58421 1.58759 1.59234 1.61290 1.61782 1.62501 1.62834 1.63444 1.64770 1.64970 1.65421 1.65945 1.66914 1.67265 1.68243 1.68770 1.69099 1.69935 1.70592 1.71413 1.71645 1.72804 1.73130 1.73979 1.74351 1.76608 1.77890 1.78684 1.79654 1.80142 1.81567 1.83550 1.83661 1.84397 1.85371 1.88033 1.88683 1.89583 1.89948 1.91329 1.91898 1.92319 1.93620 1.94362 1.94847 1.96557 1.96899 1.97201 1.99059 1.99645 2.00088 2.01556 2.01902 2.02694 2.03662 2.04091 2.04415 2.05258 2.05669 2.06542 2.07874 2.08572 2.09169 2.09541 2.10398 2.11450 2.12469 2.13236 2.14460 2.15518 2.16047 2.17366 2.18202 2.18920 2.19750 2.20863 2.21290 2.22373 2.22923 2.23409 2.23941 2.25706 2.26154 2.26824 2.28045 2.28642 2.30008 2.31842 2.32220 2.33944 2.34480 2.35987 2.36622 2.38355 2.38900 2.40140 2.41130 2.41743 2.41888 2.43444 2.44086 2.45723 2.45872 2.46465 2.48332 2.48841 2.49810 2.50206 2.51754 2.52597 2.55191 2.56522 2.57410 2.59447 2.60624 2.62428 2.63225 2.63938 2.66166 2.67195 2.67886 2.68358 2.70026 2.71038 2.71619 2.73789 2.76141 2.76640 2.76940 2.79095 2.79627 2.80471 2.81439 2.81911 2.82297 2.83079 2.83423 2.83723 2.84116 2.85151 2.85532 2.85805 2.86870 2.87301 2.87611 2.88822 2.89177 2.89633 2.90200 2.90876 2.92764 2.92807 2.93595 2.94077 2.94527 2.95346 2.96212 2.97251 2.97682 2.98481 2.99293 2.99878 3.00721 3.02178 3.02854 3.03199 3.04975 3.05704 3.07139 3.08419 3.09583 3.10378 3.11375 3.12561 3.13083 3.13471 3.15189 3.15661 3.17245 3.17717 3.18982 3.19519 3.19954 3.21137 3.21464 3.22555 3.24022 3.24702 3.25461 3.25947 3.26981 3.27444 3.27826 3.29220 3.29710 3.30007 3.31300 3.31452 3.32316 3.32738 3.34166 3.35209 3.35699 3.36683 3.37122 3.38332 3.38886 3.39370 3.40662 3.41227 3.42546 3.43781 3.43883 3.45158 3.45479 3.46909 3.48015 3.48705 3.49500 3.51034 3.51244 3.52132 3.54197 3.54445 3.55719 3.56785 3.58040 3.58504 3.59910 3.60740 3.61632 3.62098 3.62440 3.63726 3.64373 3.64632 3.65678 3.67304 3.67915 3.68797 3.69699 3.70776 3.72248 3.72469 3.73942 3.74907 3.75692 3.76884 3.77789 3.79222 3.79511 3.81009 3.81270 3.83783 3.85369 3.86259 3.87272 3.87806 3.89632 3.91316 3.92434 3.95412 3.97815 3.99203 4.00874 4.02445 4.02642 4.06056 4.07243 4.08664 4.11094 4.12445 4.12924 4.14024 4.14697 4.15866 4.16335 4.17769 4.17923 4.19879 4.20677 4.21167 4.22210 4.22992 4.24613 4.24872 4.25370 4.26022 4.26647 4.27595 4.28350 4.29291 4.30696 4.31120 4.33012 4.33032 4.34729 4.35546 4.36512 4.37778 4.39029 4.39658 4.40943 4.41200 4.41786 4.42185 4.43749 4.44358 4.45341 4.46815 4.47213 4.48213 4.49815 4.52074 4.53465 4.54704 4.55088 4.56138 4.56919 4.57879 4.58884 4.59686 4.61449 4.63468 4.67282 4.67965 4.69250 4.70208 4.71438 4.72536 4.73416 4.77546 4.77946 4.81781 4.82309 4.84285 4.87540 4.88257 4.91354 4.92548 4.94263 4.94677 4.97699 4.98211 4.98676 5.02890 5.04731 5.07644 5.15626 5.18839 5.19325 5.19851 5.23797 5.26777 5.27166 5.29102 5.30117 5.31714 5.32198 5.34609 5.36491 5.39083 5.43251 5.43733 5.44161 5.49087 5.50093 5.55271 5.57919 5.61647 5.62732 5.68884 5.73151 5.78574 5.80248 5.81894 5.85074 5.87580 5.88187 5.90397 5.92859 5.93322 5.95174 5.95957 5.98412 5.99508 6.00455 6.03246 6.08550 6.19340 6.21729 6.30498 6.47473 6.58167 6.60534 7.04046 7.09001 7.09597 7.10686 7.11341 7.12526 7.13657 7.15067 7.16535 7.19241 7.19515 7.20830 7.21714 7.22420 7.23200 7.27776 7.28032 7.29089 7.30271 7.31409 7.32463 7.33283 7.35946 7.36942 7.38623 7.40147 7.40350 7.41705 7.43082 7.43597 7.44461 7.44719 7.45521 7.46853 7.47438 7.48631 7.49279 7.52206 7.53194 7.54737 7.59602 7.60770 7.62709 7.63969 7.64639 7.65394 7.66093 7.70343 7.72817 7.79812 7.82609 7.85439 7.85909 7.86462 7.87170 7.88558 7.89314 7.90330 7.93842 7.95502 7.95918 7.96869 7.98666 7.99274 8.01728 8.05106 8.05907 8.10923 8.12270 8.20179 8.27045 8.27487 8.27637 8.28229 8.33583 8.38074 8.38379 8.41532 8.45256 8.46723 8.49862 8.51369 8.68600 8.90424 8.94569 9.36652 9.37749 10.02508 10.15215 10.37339 10.39855 10.49330 10.52377 10.66957 10.70786 11.00880 11.10988 11.27113 11.66979 14.49661 14.55377 14.56285 14.88204 15.12985 24.01112 24.01907 24.47207 24.55587 24.92423 24.95330 24.95886 24.96400 25.08605 25.20203 25.33878 25.36163 25.40074 25.40745 25.54740 25.78054 25.78900 26.04591 26.36030 26.98379 27.28652 28.13203 28.57826 36.27819 36.35324 50.33044 216.03428 216.19580 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 Cl 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 -0.769426 -0.349704 -0.706960 -0.982802 -0.995285 0.534975 0.983197 0.846493 0.554316 -0.371775 -0.491462 0.908358 -0.249955 -0.116028 0.289815 -0.628392 -0.460926 -0.444180 -0.515129 0.462891 -0.277698 0.643054 0.171957 0.174538 0.168394 0.253655 0.204289 0.193730 0.165602 0.160896 0.158519 0.155887 0.158095 0.171061 -0.00000 0.3308 -5.2632 -2.3998 5.7940 -154.9556 -136.9112 -140.6546 -16.2799 2.1601 -0.0329 -10.7818 7.2626 3.5192 -16.2799 2.1601 -0.0329 31.8600 -55.5227 -17.2958 4.0205 -40.9345 5.7475 0.4349 -28.4915 -4.3963 16.4150 -6463.5055 -3024.9217 -1146.6871 -213.3632 43.4302 -131.5789 -52.9109 -12.4203 16.9015 -1368.2883 -1177.9584 -721.4982 24.6820 41.5293 -52.5776 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS24 PAULAPLA 2021-11-18T00:00:00.000 0 Single Point fenarimol CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1760.5400446 RMSD=4.285e-09 Dipole=0.2444422,2.0819963,0.8954202 Quadrupole=-8.0005822,5.1325476,2.8680346,12.1575565,-0.6971918,-1.2757907 PG=C01 [X(C17H12Cl2N2O1)] 0 0.7411641807 0.5441939205 -2.3036368736 0 -5.3570911237 0.2457096025 0.3124374383 0 0.8956730499 -0.3565413303 2.2475560022 0 1.3363773575 -3.3566929885 -1.2100894553 0 3.2426940626 -2.8762037341 0.1316679576 0 0.6918109984 -0.1789422701 0.8299865903 0 -0.8231893268 -0.0554602862 0.6127866465 0 1.4935039645 1.0466477774 0.3251605872 0 1.3244292343 -1.4399435668 0.223584318 0 -1.640714293 -1.1287673493 0.9927044022 0 -1.4308638175 1.1206054535 0.1715310366 0 1.5947224636 1.4207943306 -1.0245657443 0 2.2106364784 1.8226044999 1.2437914086 0 0.7247968433 -2.2710308791 -0.7172208855 0 2.6170985875 -1.7974353731 0.6113612506 0 -3.0254281111 -1.047920157 0.9013500965 0 -2.8184450264 1.2222180476 0.0768503131 0 2.3599956238 2.5085788084 -1.4368101149 0 2.9789786686 2.91438207 0.8489427508 0 -3.5991483779 0.1317677962 0.4358908416 0 3.0563163218 3.2606475605 -0.4961813327 0 2.5644379655 -3.6064769713 -0.7579247518 0 -1.1957658132 -2.0404611108 1.3730654964 0 -0.834727544 1.98089919 -0.1028574286 0 2.176321704 1.5559117332 2.2909367046 0 0.3663053211 0.3007447042 2.7198296022 0 -0.2688448692 -2.067915571 -1.0968316997 0 3.1638096861 -1.1945477799 1.3283858156 0 -3.6456916999 -1.8866541031 1.1913715109 0 -3.2770322763 2.1389271264 -0.271968052 0 2.4069312067 2.7608352199 -2.4889089644 0 3.5180996271 3.4868833213 1.594987465 0 3.6526439462 4.1060643274 -0.8195342728 0 3.0633852564 -4.4860791141 -1.1515392393