Gaussian 16 GINC-CIBELES2-145 PAULAPLA Optimization fenbuconazole CONF10 octanol EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1004,.7276,-.3513;-3.4679,.6779,.3604;-4.3006,.1222,-.5227;-4.0974,2.3176,-.9111;-2.3153,-2.6596,-.9865;-1.5183,-.8286,.7015;-.8164,-1.6047,1.8423;-2.7539,-.123,1.316;-.6483,.2153,.012;.3558,-2.5069,1.4452;1.5837,-1.7678,.9921;-1.9828,-1.8301,-.2628;.131,1.0725,.7845;-.6619,.3856,-1.3669;2.4209,-1.1559,1.9204;1.8848,-1.6267,-.358;.9146,2.0452,.1869;.1165,1.3668,-1.9662;-3.3471,1.9849,.11;.9158,2.1928,-1.1934;3.5091,-.3965,1.5199;2.963,-.8655,-.7804;-4.6533,1.1412,-1.2628;3.7622,-.2477,.1663;-1.5728,-2.2275,2.326;-.4935,-.8866,2.5984;-3.4396,-.8523,1.7447;-2.4102,.5269,2.1196;.0395,-3.2178,.6783;.5989,-3.107,2.3251;.1473,.9829,1.8629;-1.27,-.2511,-1.9977;2.22,-1.2607,2.9806;1.2596,-2.1025,-1.1038;1.5318,2.6854,.8039;.0974,1.4779,-3.0426;-2.7194,2.6398,.6941;1.5339,2.949,-1.6601;4.1454,.0759,2.2564;3.1681,-.752,-1.8362;-5.347,1.0348,-2.0826; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512755/Gau-8715.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512755/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF10/opt #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 fenbuconazole CONF10 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 36 37 38 39 40 41 35 14 14 14 14 12 12 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 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.735 1.3349 1.4368 1.3362 1.3078 1.3101 1.3479 1.1499 1.548 1.55 1.5238 1.4658 1.5316 1.0927 1.0916 1.089 1.0891 1.3924 1.3894 1.503 1.0925 1.0924 1.3918 1.3904 1.3847 1.0822 1.3885 1.0831 1.3861 1.0841 1.3857 1.0833 1.3882 1.0823 1.385 1.0824 1.0789 1.0824 1.3851 1.0819 1.3845 1.0814 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.1919 109.8544 128.6741 102.6044 102.5878 107.3086 114.7091 106.6158 108.825 108.6196 110.566 116.8255 107.3409 108.3436 107.9892 109.9216 105.8514 112.7212 108.7973 108.3586 110.679 108.2158 107.9314 119.3554 121.8323 118.7242 114.4402 110.0994 106.5647 110.1738 109.3428 105.8018 120.4264 121.3069 118.2111 120.6482 120.6826 118.6635 120.63 120.7584 118.6076 121.3596 119.893 118.7441 121.3514 119.9231 118.7158 120.2843 119.4838 120.2305 120.2741 119.4668 120.2584 110.0392 123.0177 126.9404 119.399 120.2297 120.3711 118.9895 120.2874 120.7222 119.0632 120.1888 120.7461 114.9069 121.7655 123.3238 119.5305 119.4791 120.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 3 3 -1 -2 182.7871 estimate D2E/DX2|estimate D2E/DX2 178.5002 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 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 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -175.0079 -0.5803 78.6988 -44.4586 -161.5634 -94.5831 142.2595 25.1548 0.9064 -179.6607 174.7986 -5.7684 0.0831 -179.2346 -0.7857 179.8092 0.4392 179.745 173.7227 52.3594 -61.5317 -65.2503 173.3864 59.4953 57.4915 -63.8719 -177.7629 177.8099 -60.0872 57.9897 53.1418 175.2447 -66.6785 -67.2891 54.8138 172.8907 -45.1002 138.3564 75.0906 -101.4527 -165.687 17.7696 69.4612 -55.267 -169.558 -169.5165 65.7553 -48.5357 -54.4832 -179.2115 66.4976 -178.9378 1.936 -2.2865 178.5873 178.3968 -2.3367 1.8324 -178.9012 76.6652 -100.5735 -158.646 24.1154 -42.7692 139.9921 -175.7415 3.5886 1.5813 -179.0886 175.3321 -3.5273 -1.9659 179.1746 1.08 -178.4975 -179.7765 0.6461 -0.1699 179.5219 -179.4518 0.2399 0.0101 179.6694 -179.3275 0.3319 0.7487 -178.7487 179.6215 0.1242 0.6155 -179.5811 -179.8102 -0.0069 -1.0673 179.1296 179.2435 -0.5597 178.703 -1.285 -0.9548 179.0572 -179.0744 0.9137 0.4201 -179.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2168.8339820431 41 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= 638 RedAO= T EigKep= 1.16D-06 NBF= 638 NBsUse= 634 1.00D-06 EigRej= 8.84D-07 NBFU= 634 Berny optimization. local minimum Step number 20 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00238 0.00503 0.00617 0.00951 0.01320 0.01511 0.01814 0.01845 0.02029 0.02208 0.02232 0.02240 0.02252 0.02257 0.02260 0.02264 0.02270 0.02275 0.02281 0.02282 0.02287 0.02295 0.02326 0.02625 0.02636 0.02688 0.03371 0.04028 0.04267 0.04715 0.04810 0.05439 0.05604 0.05858 0.06898 0.07334 0.07890 0.08316 0.08746 0.09140 0.09520 0.09769 0.12843 0.12938 0.13402 0.15611 0.15820 0.15995 0.15997 0.15999 0.16001 0.16003 0.16003 0.16007 0.16019 0.16122 0.18074 0.20355 0.21084 0.21982 0.22028 0.22083 0.22841 0.23079 0.23285 0.23598 0.23755 0.24889 0.25008 0.25276 0.25637 0.27814 0.28397 0.29024 0.29882 0.31080 0.32225 0.33172 0.34523 0.34566 0.34587 0.34727 0.34939 0.35068 0.35514 0.35619 0.35665 0.35705 0.35715 0.35726 0.35765 0.35814 0.35968 0.36117 0.36175 0.36941 0.40017 0.43273 0.43334 0.43445 0.43570 0.46347 0.47457 0.47545 0.47768 0.47906 0.48068 0.48199 0.48887 0.49440 0.51389 0.55625 0.59816 0.61721 0.63521 1.34566 -6.98128079e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34495 2.57117 2.74246 2.54549 2.49616 2.50238 2.57429 2.17837 2.95605 2.95979 2.90312 2.77826 2.91479 2.06654 2.06419 2.05919 2.05871 2.64450 2.63737 2.85704 2.06624 2.06798 2.64410 2.63969 2.62897 2.04636 2.63666 2.04776 2.63129 2.05113 2.63277 2.04873 2.63698 2.04905 2.63005 2.04921 2.03823 2.04910 2.62839 2.04679 2.62565 2.04610 2.03979 2.12108 1.91176 2.24737 1.79295 1.79723 1.86173 1.99751 1.86244 1.90914 1.89624 1.93309 2.03787 1.86613 1.88348 1.89099 1.91578 1.86156 1.98318 1.88949 1.87935 1.92576 1.88316 1.90106 2.08282 2.12686 2.07269 1.99897 1.91798 1.86066 1.92013 1.90206 1.85785 2.09843 2.11837 2.06545 2.10546 2.10139 2.07613 2.10568 2.10012 2.07734 2.11796 2.08883 2.07624 2.11720 2.08903 2.07648 2.09908 2.08676 2.09730 2.09868 2.08552 2.09897 1.92227 2.14228 2.21863 2.08432 2.09823 2.10064 2.07147 2.10795 2.10373 2.07312 2.10541 2.10454 2.00050 2.12691 2.15574 2.08146 2.08114 2.12057 3.18121 3.10744 -3.07437 -0.00875 1.44088 -0.70489 -2.75771 -1.60885 2.52857 0.47574 0.01144 -3.12692 3.06997 -0.06839 0.00345 -3.13078 -0.00864 3.12955 0.00314 3.13722 3.07452 0.95467 -1.04218 -1.09483 3.06851 1.07166 1.04995 -1.06990 -3.06675 3.09793 -1.05953 1.01550 0.92869 3.05441 -1.15374 -1.18343 0.94229 3.01733 -0.86204 2.32353 1.22546 -1.87216 -2.96813 0.21744 1.29414 -0.87741 -2.88399 -2.88231 1.22933 -0.77725 -0.85580 -3.02734 1.24926 -3.13229 0.03112 -0.03330 3.13010 3.12408 -0.02840 0.02622 -3.12626 1.24616 -1.84815 -2.86662 0.32226 -0.83584 2.35304 -3.06705 0.05548 0.02868 -3.13198 3.06276 -0.04560 -0.03241 -3.14077 0.01702 -3.11538 3.13711 0.00472 -0.00283 3.13311 -3.13367 0.00226 -0.00186 3.13008 -3.12452 0.00742 0.00921 -3.11575 3.11781 -0.00715 0.00686 -3.13427 3.13919 -0.00193 -0.01391 3.12722 3.13339 -0.00867 3.11478 -0.02250 -0.01718 3.12872 -3.11838 0.01891 0.00659 -3.13931 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 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-0.00020 -0.00026 -0.00023 -0.00023 0.00006 0.00007 -0.00002 -0.00000 -0.00005 -0.00003 0.00003 0.00005 0.00022 0.00029 0.00019 0.00026 0.00020 0.00027 0.00010 0.00009 0.00003 0.00002 -0.00011 -0.00010 -0.00004 -0.00003 -0.00000 0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 0.00003 0.00003 0.00003 0.00003 3.34494 2.57117 2.74242 2.54549 2.49615 2.50239 2.57429 2.17837 2.95604 2.95979 2.90311 2.77827 2.91479 2.06654 2.06420 2.05919 2.05871 2.64449 2.63737 2.85703 2.06624 2.06798 2.64410 2.63970 2.62897 2.04636 2.63665 2.04777 2.63129 2.05113 2.63276 2.04874 2.63697 2.04905 2.63006 2.04921 2.03823 2.04910 2.62839 2.04679 2.62565 2.04610 2.03979 2.12108 1.91176 2.24736 1.79294 1.79722 1.86174 1.99756 1.86244 1.90908 1.89629 1.93304 2.03787 1.86614 1.88350 1.89099 1.91577 1.86154 1.98318 1.88952 1.87936 1.92578 1.88310 1.90106 2.08285 2.12682 2.07269 1.99895 1.91797 1.86067 1.92013 1.90208 1.85785 2.09843 2.11837 2.06544 2.10547 2.10141 2.07610 2.10568 2.10010 2.07736 2.11796 2.08884 2.07623 2.11720 2.08904 2.07648 2.09908 2.08675 2.09732 2.09868 2.08552 2.09897 1.92227 2.14228 2.21863 2.08431 2.09823 2.10064 2.07147 2.10794 2.10373 2.07312 2.10539 2.10454 2.00051 2.12691 2.15574 2.08147 2.08114 2.12057 3.18121 3.10743 -3.07438 -0.00879 1.44073 -0.70508 -2.75793 -1.60896 2.52841 0.47557 0.01138 -3.12689 3.06988 -0.06840 0.00358 -3.13080 -0.00851 3.12958 0.00297 3.13722 3.07443 0.95457 -1.04227 -1.09495 3.06838 1.07154 1.04979 -1.07006 -3.06690 3.09771 -1.05969 1.01532 0.92844 3.05421 -1.15396 -1.18362 0.94216 3.01717 -0.86197 2.32368 1.22553 -1.87200 -2.96806 0.21759 1.29390 -0.87762 -2.88421 -2.88253 1.22913 -0.77745 -0.85605 -3.02758 1.24903 -3.13223 0.03119 -0.03332 3.13010 3.12403 -0.02843 0.02625 -3.12622 1.24638 -1.84786 -2.86643 0.32252 -0.83564 2.35331 -3.06695 0.05557 0.02870 -3.13196 3.06265 -0.04570 -0.03245 -3.14080 0.01702 -3.11535 3.13710 0.00473 -0.00284 3.13311 -3.13370 0.00225 -0.00184 3.13009 -3.12450 0.00744 0.00923 -3.11573 3.11781 -0.00714 0.00687 -3.13424 3.13918 -0.00193 -0.01391 3.12720 3.13336 -0.00871 3.11474 -0.02255 -0.01722 3.12868 -3.11834 0.01894 0.00662 -3.13928 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001691 0.000376 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.701975e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7701 1.3606 1.4512 1.347 1.3209 1.3242 1.3623 1.1527 1.5643 1.5663 1.5363 1.4702 1.5424 1.0936 1.0923 1.0897 1.0894 1.3994 1.3956 1.5119 1.0934 1.0943 1.3992 1.3969 1.3912 1.0829 1.3953 1.0836 1.3924 1.0854 1.3932 1.0841 1.3954 1.0843 1.3918 1.0844 1.0786 1.0843 1.3909 1.0831 1.3894 1.0827 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.5291 109.5359 128.7646 102.7283 102.9737 106.6692 114.4487 106.71 109.3855 108.6465 110.7577 116.7611 106.9212 107.9157 108.3457 109.7661 106.6595 113.6278 108.2597 107.6789 110.3377 107.8972 108.9227 119.337 121.86 118.7562 114.5325 109.8923 106.6078 110.0155 108.98 106.447 120.2311 121.3737 118.3414 120.6341 120.4009 118.9535 120.6464 120.3279 119.0229 121.3501 119.6814 118.9597 121.3069 119.6925 118.9738 120.2685 119.5628 120.1666 120.2455 119.4914 120.2623 110.138 122.7435 127.1183 119.4225 120.2196 120.3579 118.6862 120.7767 120.5348 118.781 120.6308 120.5812 114.6204 121.8631 123.5151 119.2589 119.2407 121.5 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 3 -1 182.2701 -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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 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 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0558973319 PCM SMD-Coulomb. 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8.121351 2.132943 3.237839 2.154221 5.573720 3.664155 4.797754 2.848750 3.240988 6.030678 6.152143 4.628972 3.144272 3.757271 6.436936 6.407602 3.628805 4.166429 1.078584 4.120080 6.913054 6.881438 3.160338 7.101255 5.293394 4.577992 3.751071 2.590918 6.420992 6.850802 3.345111 4.328263 6.579940 6.519595 4.124648 4.941909 0.000000 4.579680 5.936599 6.737217 5.851106 6.874427 5.427885 6.234536 6.111061 3.891976 6.363928 5.420086 6.126898 3.399355 3.401011 5.603410 4.741530 2.155499 2.153657 5.354223 1.084339 5.157106 4.188591 6.639039 4.417429 7.265861 6.124410 7.177325 6.024386 6.629605 7.330737 4.282908 4.285758 6.398473 4.991922 2.486080 2.486292 4.876820 0.000000 2.872200 7.876435 9.008828 9.177875 7.899844 5.979158 5.232302 6.920082 5.376516 4.680438 3.416291 7.011394 4.469090 6.141586 2.157633 3.870361 4.436845 6.124066 8.011119 5.334573 1.083113 3.405541 9.675372 2.153711 6.120280 4.666196 7.595011 6.448380 5.528659 4.814391 4.152297 6.999701 2.472274 4.954398 4.091898 6.972102 7.392748 5.690955 0.000000 2.871015 7.405297 8.070403 8.289666 6.254894 5.512742 5.572593 6.918498 4.504994 4.690708 3.412946 5.797370 4.480240 4.205334 3.868339 2.156506 4.135760 3.843346 7.555141 3.798661 3.405770 1.082750 8.537724 2.152587 6.568470 5.774339 7.701986 7.048098 4.718305 5.426498 5.126829 4.695412 4.953689 2.470102 4.585446 4.116381 7.331478 4.034295 4.297842 0.000000 11.019737 3.135818 2.101255 2.155150 5.052784 5.197991 6.658401 4.477673 5.360581 7.744757 8.333059 4.919084 6.252754 5.077940 9.186856 8.298691 6.839471 5.779937 3.144056 6.635091 9.907196 9.077656 1.079409 9.832416 6.737501 7.082380 4.693872 5.182321 7.547992 8.606517 6.757234 4.672835 9.455482 7.844655 7.694911 5.937321 4.173837 7.367911 10.667198 9.259287 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1394,-1.3602,-.0242;-3.5087,-.1217,-.7465;-4.4886,.0902,.1734;-4.422,-2.0861,-.4255;-2.3085,2.1616,2.0719;-1.41,1.1655,-.181;-.5235,2.2911,-.8087;-2.6125,.9424,-1.1594;-.6804,-.1679,.0426;.6893,2.7629,.0193;1.8478,1.7917,.0451;-1.929,1.6947,1.0887;.0631,-.7264,-1.0031;-.7785,-.8686,1.2456;2.63,1.5976,-1.0987;2.1317,1.0285,1.1801;.7253,-1.9381,-.8337;-.1217,-2.0881,1.414;-3.4811,-1.4257,-1.0828;.6391,-2.6234,.3788;3.6462,.6461,-1.1284;3.1404,.0675,1.1725;-5.0068,-1.1147,.3295;3.8787,-.1182,.0102;-1.1767,3.1507,-.9828;-.1896,1.9476,-1.7904;-3.1938,1.8586,-1.2601;-2.2059,.6731,-2.1336;.3746,2.9973,1.0398;1.0244,3.7048,-.4257;.148,-.2107,-1.9515;-1.3595,-.4666,2.0673;2.4341,2.1854,-1.9899;1.5389,1.1605,2.0781;1.3165,-2.343,-1.6476;-.2044,-2.6129,2.3594;-2.7738,-1.8312,-1.7891;1.1611,-3.5644,.5122;4.2391,.4963,-2.0223;3.3354,-.5345,2.051;-5.8324,-1.2974,1.0004; 0.4556604 0.1487542 0.1294635 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= 656 656 656 656 656 MxSgAt= 41 MxSgA2= 41. 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.10D-07 NBFU= 635 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 1.01443727e+00 8.24822046e-01 -2.63675673e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 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 1 1 1 1 1 0.011438583 0.008568959 -0.004451406 0.005638808 0.000622378 0.010857068 -0.007953006 -0.016068337 -0.004521093 -0.002952482 0.012723103 -0.008139174 -0.001775294 -0.004942770 -0.003825602 -0.000443479 -0.003114407 -0.002030969 -0.001126473 -0.001787241 0.006467937 -0.000617572 -0.001510009 0.009388265 0.000534136 0.000537014 -0.000076904 0.000470164 -0.004740862 0.000747666 -0.000467862 -0.002737671 0.000850121 0.001207230 0.001105167 0.000611362 -0.000079554 0.000949736 0.005230068 -0.002341565 -0.002706735 -0.004117047 -0.000239476 -0.000459310 0.005018302 -0.001854928 -0.003403103 -0.004005540 0.002625923 0.003124511 0.002897805 -0.000295564 0.000408154 -0.004928851 0.009114692 0.010227359 0.010627672 0.002871030 0.004033620 -0.002410699 0.002348548 0.001618931 0.004721080 0.000559800 -0.000542538 -0.005302762 -0.011937035 0.000585471 -0.013862503 -0.005474390 -0.003878230 0.002110737 -0.001071904 -0.000573049 -0.000116990 0.000539176 0.000904926 -0.000069906 -0.000836001 -0.000939756 -0.000549158 0.000498940 0.001135855 -0.000304626 -0.000598359 0.000392174 -0.001146866 0.000785118 -0.000351600 0.001355717 0.000069867 -0.000554898 0.000081503 -0.000549440 -0.000784732 0.000498067 -0.000692028 -0.000195474 0.000925209 -0.001064099 -0.000080187 -0.000066510 0.000948200 0.000877073 0.000729536 0.000039150 0.000102342 -0.001489605 0.000419108 -0.000696056 0.000048398 0.000862441 0.000934875 -0.000634008 0.000932483 0.000782372 0.000177376 0.000670865 0.000575399 -0.000942361 -0.000203751 -0.000142457 -0.000351308 0.016068337 0.004176247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.78658742404 -1413.78658904824 -0.000001624199 -1413.78658904814 0.000000000095 -1413.78658906900 -0.000000020859 -1413.78658906959 -0.000000000588 -1413.78658906977 -0.000000000184 -1413.78658906990 -0.000000000131 -1413.78658906989 0.000000000013 -1413.78658907 8 1.408492950726e+03 -7.588185652290e+03 2.625576474274e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT123060S 2021-07-13T21:09:36.000 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 35 36 37 38 39 40 41 Cl N N N N C C 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 H H H H H 0.174432 0.149226 -0.203509 -0.207195 -0.325501 1.376475 -0.113290 -0.638262 1.442440 -1.027852 1.195979 -0.341021 -0.428386 -0.738058 -0.832775 -0.410824 -0.461104 -0.603513 -0.193420 -0.284922 -0.776520 -0.814651 -0.019841 1.122390 0.190517 0.180601 0.225655 0.219282 0.179419 0.181864 0.144884 0.164736 0.150510 0.157161 0.153315 0.156194 0.191009 0.158880 0.170778 0.166212 0.168684 -0.00000 -101.55554 -14.40906 -14.34669 -14.32355 -14.31513 -10.24558 -10.24429 -10.23671 -10.23632 -10.22493 -10.22359 -10.19780 -10.19033 -10.18675 -10.18537 -10.18436 -10.18004 -10.17991 -10.17903 -10.17866 -10.17843 -10.17747 -10.17730 -10.17680 -9.47020 -7.23456 -7.22515 -7.22483 -1.09125 -0.93243 -0.91655 -0.89398 -0.87817 -0.85503 -0.84659 -0.82803 -0.77788 -0.75928 -0.75411 -0.74932 -0.72459 -0.68874 -0.64393 -0.63633 -0.62210 -0.61573 -0.60743 -0.59690 -0.58344 -0.54864 -0.53967 -0.51124 -0.50714 -0.49209 -0.48219 -0.47555 -0.46367 -0.45804 -0.45164 -0.44593 -0.44025 -0.43530 -0.42988 -0.42788 -0.42106 -0.41509 -0.40540 -0.39421 -0.38786 -0.38581 -0.37257 -0.37015 -0.36196 -0.35624 -0.35261 -0.34904 -0.34406 -0.33834 -0.33282 -0.32863 -0.31926 -0.30256 -0.29547 -0.27781 -0.26951 -0.26506 -0.25919 -0.23867 -0.03094 -0.02636 -0.02119 -0.01567 -0.01335 0.00082 0.00627 0.00952 0.01311 0.01495 0.01813 0.01932 0.02883 0.03187 0.03464 0.03839 0.03914 0.04032 0.05071 0.05413 0.05606 0.05984 0.06424 0.06707 0.07027 0.07238 0.08143 0.08216 0.08550 0.08937 0.09059 0.09668 0.10010 0.10133 0.10504 0.11066 0.11252 0.11716 0.11853 0.12162 0.12480 0.12498 0.13030 0.13282 0.13752 0.14078 0.14255 0.14846 0.15302 0.15489 0.15627 0.15986 0.16176 0.16436 0.16700 0.16973 0.17283 0.17486 0.17706 0.17956 0.18328 0.18386 0.18726 0.18989 0.19492 0.19633 0.19765 0.19927 0.20425 0.20521 0.20940 0.21043 0.21296 0.21562 0.21933 0.22137 0.22381 0.22667 0.22921 0.23187 0.23443 0.23462 0.23529 0.23706 0.24039 0.24114 0.24475 0.24696 0.25187 0.25265 0.25342 0.25647 0.26148 0.26217 0.26609 0.26803 0.27141 0.27379 0.27595 0.27747 0.28088 0.28162 0.28522 0.28893 0.28989 0.29303 0.29654 0.29848 0.30201 0.30469 0.30579 0.30776 0.31390 0.31695 0.31904 0.32271 0.32659 0.33004 0.33580 0.33771 0.33938 0.34014 0.34396 0.34832 0.35291 0.35829 0.36202 0.36734 0.37122 0.37889 0.38377 0.38665 0.39452 0.41032 0.42504 0.42786 0.43341 0.43943 0.44641 0.45326 0.46219 0.46905 0.47321 0.49360 0.50657 0.51327 0.51501 0.52029 0.53043 0.53464 0.53935 0.54936 0.55370 0.55764 0.57309 0.57865 0.58422 0.58731 0.59651 0.59971 0.60492 0.60965 0.61359 0.61887 0.61894 0.62797 0.63337 0.64073 0.64487 0.64917 0.65031 0.65553 0.66039 0.66559 0.67275 0.67627 0.68224 0.68415 0.68905 0.69081 0.69142 0.70010 0.70467 0.70604 0.70660 0.71524 0.72050 0.72308 0.72932 0.73161 0.73470 0.73859 0.74269 0.74559 0.75067 0.75887 0.76230 0.76775 0.77313 0.77952 0.78191 0.79283 0.79726 0.80206 0.80321 0.80598 0.81420 0.82218 0.83111 0.83862 0.84539 0.85057 0.85328 0.86076 0.86279 0.86889 0.87001 0.87634 0.88252 0.88650 0.89012 0.89527 0.90098 0.90429 0.90690 0.91527 0.92220 0.93418 0.93895 0.94605 0.94860 0.95734 0.96696 0.96936 0.97308 0.97896 0.98495 0.99512 1.00027 1.00202 1.01072 1.01444 1.02420 1.03871 1.03960 1.04828 1.05440 1.06040 1.06259 1.07900 1.08100 1.09937 1.10701 1.11315 1.11578 1.12572 1.13518 1.14714 1.15661 1.16138 1.18104 1.18678 1.18921 1.20267 1.20531 1.21139 1.22310 1.24136 1.25900 1.26704 1.27566 1.29029 1.29935 1.30534 1.32200 1.32637 1.34140 1.35440 1.35931 1.37378 1.39359 1.40540 1.43621 1.44460 1.46266 1.46970 1.49447 1.50458 1.51947 1.52729 1.53168 1.53447 1.54216 1.54812 1.55809 1.56613 1.56959 1.58132 1.58792 1.59026 1.60119 1.61556 1.62185 1.63604 1.64238 1.64947 1.65603 1.66645 1.66745 1.67723 1.67795 1.68795 1.68972 1.69991 1.70089 1.70632 1.71506 1.71818 1.72470 1.73532 1.74198 1.75340 1.76425 1.76619 1.77321 1.77919 1.78729 1.79409 1.79703 1.80840 1.81241 1.81762 1.82425 1.82998 1.84630 1.85669 1.86255 1.86977 1.88979 1.90813 1.91264 1.91896 1.92636 1.93853 1.95061 1.95420 1.96194 1.96725 1.97126 1.97281 1.98040 1.98273 1.99329 2.00429 2.00990 2.01533 2.03652 2.04597 2.06188 2.06914 2.08242 2.08805 2.09246 2.10279 2.10889 2.11823 2.13960 2.14853 2.17474 2.18727 2.19783 2.21006 2.21294 2.22491 2.24886 2.27186 2.27928 2.28772 2.30009 2.30904 2.31220 2.33226 2.33679 2.34478 2.36782 2.37778 2.37979 2.40234 2.41055 2.41964 2.42895 2.44114 2.45003 2.45581 2.46262 2.46900 2.47860 2.48421 2.52332 2.53265 2.54699 2.55811 2.56620 2.58092 2.59755 2.60944 2.61968 2.63004 2.63215 2.65164 2.65724 2.66542 2.67845 2.69506 2.70474 2.71892 2.73565 2.75200 2.75944 2.76461 2.76566 2.77435 2.78537 2.78607 2.79016 2.79427 2.80168 2.80802 2.82170 2.82859 2.82990 2.84450 2.85736 2.86462 2.87351 2.88092 2.88671 2.89597 2.89920 2.90693 2.92518 2.92579 2.93358 2.94177 2.94450 2.95181 2.96010 2.96907 2.97436 2.98598 2.99960 3.00558 3.01282 3.02021 3.03959 3.06242 3.09022 3.09381 3.11068 3.11907 3.13897 3.13952 3.17077 3.17845 3.18724 3.19586 3.22728 3.23574 3.26602 3.28057 3.29763 3.38140 3.38962 3.43416 3.44581 3.49169 3.52200 3.53443 3.54638 3.55730 3.57989 3.59065 3.61684 3.66801 3.67732 3.69451 3.69842 3.76275 3.80020 3.81767 3.82942 3.84641 3.87667 3.90067 3.95333 3.99553 4.00366 4.01932 4.03640 4.04699 4.05292 4.06282 4.13100 4.15359 4.15860 4.17374 4.18063 4.20893 4.26960 4.35872 4.40256 4.46728 4.64081 4.68915 4.81083 4.84155 4.85594 5.09122 5.44077 9.79254 23.60053 23.66804 23.79915 23.86260 23.89827 23.94210 23.94337 23.95348 23.96120 23.97981 23.99438 24.00972 24.07200 24.08943 24.10108 24.10812 24.18144 24.20105 24.38670 25.91363 26.17223 26.70363 35.48124 35.54041 35.67710 35.90607 215.78763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C 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 H H H H H 0.202294 0.140209 -0.180506 -0.217906 -0.287535 1.482880 -0.176829 -0.623280 1.811543 -1.065012 1.120696 -0.669526 -0.526826 -0.990311 -0.960193 -0.278948 -0.384429 -0.455071 -0.184536 -0.319331 -0.773228 -0.719468 -0.020118 1.081868 0.189918 0.176682 0.225658 0.217666 0.179945 0.187072 0.147589 0.167734 0.154930 0.154673 0.156182 0.159456 0.197172 0.160211 0.174148 0.169931 0.174596 -0.00000 1.17891709e+00 7.64322573e-01 -2.43884342e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9965 1.9427 -6.1989 7.1540 -187.9836 -152.5016 -139.8854 -1.5101 7.9401 -15.9927 -27.8601 7.6219 20.2382 -1.5101 7.9401 -15.9927 15.2131 15.8479 -36.1991 57.0794 25.2223 -26.4870 23.9742 -25.4494 -25.6040 31.3355 -8773.9436 -2379.8447 -1003.4962 -48.1179 -122.7797 -168.9984 -110.2578 61.2720 -84.1719 -1976.0637 -1460.4510 -577.0823 -165.2590 32.3024 54.6493 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1413.7865891 7.07E-9 4.618E-6 -19.6687607,-1.7898744,21.4586351,0.1929376,-9.3094253,-3.047732 C01 [X(C19H17Cl1N4)] 1.0102507 0.2927438 2.6106869 -0.000006864 -0.000006229 -0.000002092 0.000008457 -0.000010626 0.000004460 0.000000883 -0.000005305 -0.000004155 0.000009899 0.000003785 -0.000018786 -0.000000415 -0.000001895 0.000005526 -0.000003686 0.000001169 0.000013734 -0.000000796 -0.000000365 -0.000000893 -0.000003396 0.000008197 -0.000009587 0.000000156 0.000002436 -0.000005156 0.000002369 0.000006313 0.000004434 -0.000004228 -0.000002905 -0.000000520 0.000004367 0.000004095 -0.000006344 -0.000003835 -0.000002388 -0.000001229 0.000000795 -0.000002829 -0.000000388 0.000000242 -0.000000593 0.000000197 0.000000654 0.000000820 -0.000000619 0.000001496 0.000001426 -0.000002872 0.000000221 -0.000005076 0.000000173 -0.000002895 0.000010883 0.000013361 -0.000000989 0.000000054 -0.000000324 -0.000003354 0.000000017 -0.000004201 -0.000005359 -0.000005170 0.000001246 -0.000011164 0.000000072 0.000011380 0.000010240 0.000008225 0.000001162 0.000001448 0.000004034 0.000004149 0.000000801 0.000001427 0.000003586 -0.000000617 0.000001802 0.000002840 0.000001829 0.000001982 -0.000001465 -0.000000547 -0.000000801 0.000003178 0.000000471 0.000000853 0.000003376 0.000003644 0.000004201 -0.000004578 -0.000004150 -0.000005158 0.000002289 0.000001867 0.000003145 0.000000318 -0.000000015 -0.000001974 0.000000703 0.000000639 -0.000000820 -0.000003018 -0.000001611 -0.000004147 -0.000001182 0.000001176 -0.000000152 -0.000002395 0.000000537 -0.000003989 -0.000004394 0.000002224 0.000000252 -0.000000977 -0.000001065 -0.000004030 -0.000001410 0.000000573 -0.000000736 0.000000475 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2402,.8058,-.0823;-3.5097,.7256,.4447;-4.4762,.2118,-.3634;-4.1963,2.4161,-.7665;-2.4701,-2.6547,-1.001;-1.5437,-.8464,.6565;-.8039,-1.6496,1.7766;-2.7466,-.1178,1.346;-.6686,.1877,-.0679;.3777,-2.5353,1.331;1.6338,-1.7732,.9741;-2.0749,-1.8358,-.2925;.0961,1.0863,.6846;-.6518,.2931,-1.4595;2.3946,-1.1606,1.9758;2.0346,-1.6133,-.3544;.8895,2.041,.0566;.137,1.2557,-2.0904;-3.3534,2.0375,.1821;.9167,2.1274,-1.3359;3.5055,-.38,1.6666;3.1397,-.8334,-.6883;-4.8569,1.2631,-1.0666;3.8555,-.2165,.3304;-1.5508,-2.2881,2.2565;-.4672,-.938,2.5337;-3.4257,-.8452,1.7901;-2.3454,.5182,2.1343;.073,-3.1681,.4929;.5953,-3.2094,2.1651;.0944,1.0353,1.7663;-1.2455,-.3802,-2.0664;2.108,-1.2781,3.0161;1.4606,-2.0779,-1.1482;1.4939,2.7126,.6561;.1419,1.3158,-3.1731;-2.6302,2.6527,.6936;1.5406,2.8674,-1.8248;4.0816,.0986,2.4489;3.4266,-.6975,-1.7234;-5.6359,1.1991,-1.811; Gaussian 16 GINC-CIBELES2-145 PAULAPLA Optimization fenbuconazole CONF10 octanol EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2402,.8058,-.0823;-3.5097,.7256,.4447;-4.4762,.2118,-.3634;-4.1963,2.4161,-.7665;-2.4701,-2.6547,-1.001;-1.5437,-.8464,.6565;-.8039,-1.6496,1.7766;-2.7466,-.1178,1.346;-.6686,.1877,-.0679;.3777,-2.5353,1.331;1.6338,-1.7732,.9741;-2.0749,-1.8358,-.2925;.0961,1.0863,.6846;-.6518,.2931,-1.4595;2.3946,-1.1606,1.9758;2.0346,-1.6133,-.3544;.8895,2.041,.0566;.137,1.2557,-2.0904;-3.3534,2.0375,.1821;.9167,2.1274,-1.3359;3.5055,-.38,1.6666;3.1397,-.8334,-.6883;-4.8569,1.2631,-1.0666;3.8555,-.2165,.3304;-1.5508,-2.2881,2.2565;-.4672,-.938,2.5337;-3.4257,-.8452,1.7901;-2.3454,.5182,2.1343;.073,-3.1681,.4929;.5953,-3.2094,2.1651;.0944,1.0353,1.7663;-1.2455,-.3802,-2.0664;2.108,-1.2781,3.0161;1.4606,-2.0779,-1.1482;1.4939,2.7126,.6561;.1419,1.3158,-3.1731;-2.6302,2.6527,.6936;1.5406,2.8674,-1.8248;4.0816,.0986,2.4489;3.4266,-.6975,-1.7234;-5.6359,1.1991,-1.811; Optimization fenbuconazole CONF10 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 36 37 38 39 40 41 35 14 14 14 14 12 12 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 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 1 1 1 1 1 14.2400000 4.5500000 4.5500000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/fenbuconazole/octanol/CONF10/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 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7701 1.3606 1.4512 1.347 1.3209 1.3242 1.3623 1.1527 1.5643 1.5663 1.5363 1.4702 1.5424 1.0936 1.0923 1.0897 1.0894 1.3994 1.3956 1.5119 1.0934 1.0943 1.3992 1.3969 1.3912 1.0829 1.3953 1.0836 1.3924 1.0854 1.3932 1.0841 1.3954 1.0843 1.3918 1.0844 1.0786 1.0843 1.3909 1.0831 1.3894 1.0827 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.5291 109.5359 128.7646 102.7283 102.9737 106.6692 114.4487 106.71 109.3855 108.6465 110.7577 116.7611 106.9212 107.9157 108.3457 109.7661 106.6595 113.6278 108.2597 107.6789 110.3377 107.8972 108.9227 119.337 121.86 118.7562 114.5325 109.8923 106.6078 110.0155 108.98 106.447 120.2311 121.3737 118.3414 120.6341 120.4009 118.9535 120.6464 120.3279 119.0229 121.3501 119.6814 118.9597 121.3069 119.6925 118.9738 120.2685 119.5628 120.1666 120.2455 119.4914 120.2623 110.138 122.7435 127.1183 119.4225 120.2196 120.3579 118.6862 120.7767 120.5348 118.781 120.6308 120.5812 114.6204 121.8631 123.5151 119.2589 119.2407 121.5 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 3 3 -1 -2 182.2701 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.0435 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 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 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -176.1485 -0.5012 82.5561 -40.387 -158.0053 -92.1806 144.8763 27.2581 0.6557 -179.1595 175.8966 -3.9187 0.1976 -179.3803 -0.4953 179.3099 0.1797 179.7497 176.1568 54.6987 -59.7125 -62.7291 175.8128 61.4016 60.1575 -61.3006 -175.7118 177.4982 -60.7068 58.1839 53.2098 175.0048 -66.1045 -67.8056 53.9895 172.8801 -49.3913 133.1285 70.2135 -107.2667 -170.0614 12.4584 74.1488 -50.2716 -165.2403 -165.1442 70.4354 -44.5334 -49.0335 -173.4539 71.5773 -179.4668 1.7828 -1.908 179.3416 178.9965 -1.6274 1.5022 -179.1217 71.3995 -105.8912 -164.2454 18.4639 -47.8899 134.8195 -175.7288 3.179 1.643 -179.4492 175.4834 -2.6126 -1.8569 -179.953 0.9751 -178.4979 179.7434 0.2704 -0.1619 179.5138 -179.546 0.1297 -0.1063 179.3403 -179.0218 0.4249 0.528 -178.5191 178.6374 -0.4097 0.3928 -179.5803 179.8626 -0.1105 -0.7968 179.1763 179.5301 -0.4969 178.4639 -1.2893 -0.9842 179.2627 -178.6698 1.0834 0.3778 -179.869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00121 0.00259 0.00516 0.00614 0.00806 0.00865 0.01424 0.01557 0.01696 0.01712 0.01728 0.01754 0.01850 0.02059 0.02203 0.02207 0.02297 0.02358 0.02469 0.02559 0.02612 0.02744 0.02843 0.02864 0.02872 0.03006 0.03679 0.03805 0.04096 0.04269 0.04543 0.04825 0.05263 0.05809 0.06049 0.06823 0.07006 0.07312 0.07642 0.08108 0.08455 0.08590 0.08723 0.10838 0.10862 0.11220 0.11502 0.11568 0.11659 0.11685 0.11818 0.12100 0.12219 0.12541 0.12911 0.12929 0.13826 0.15064 0.17249 0.17843 0.18387 0.18523 0.18916 0.19208 0.19361 0.19553 0.20342 0.20649 0.22302 0.22806 0.23161 0.24770 0.25147 0.25284 0.25763 0.26242 0.28060 0.28506 0.29210 0.30619 0.31272 0.32533 0.32909 0.33095 0.33693 0.33881 0.34006 0.34436 0.34904 0.35326 0.35516 0.35592 0.35690 0.35756 0.35950 0.36133 0.36136 0.36334 0.36903 0.37275 0.37763 0.40197 0.41199 0.41246 0.41848 0.42317 0.44470 0.46204 0.46329 0.46390 0.46706 0.49806 0.50479 0.50495 0.55498 0.59199 1.24724 Angle between quadratic step and forces= 78.65 degrees. 1 2 0.00058239 0.00000015 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34495 2.57117 2.74246 2.54549 2.49616 2.50238 2.57429 2.17837 2.95605 2.95979 2.90312 2.77826 2.91479 2.06654 2.06419 2.05919 2.05871 2.64450 2.63737 2.85704 2.06624 2.06798 2.64410 2.63969 2.62897 2.04636 2.63666 2.04776 2.63129 2.05113 2.63277 2.04873 2.63698 2.04905 2.63005 2.04921 2.03823 2.04910 2.62839 2.04679 2.62565 2.04610 2.03979 2.12108 1.91176 2.24737 1.79295 1.79723 1.86173 1.99751 1.86244 1.90914 1.89624 1.93309 2.03787 1.86613 1.88348 1.89099 1.91578 1.86156 1.98318 1.88949 1.87935 1.92576 1.88316 1.90106 2.08282 2.12686 2.07269 1.99897 1.91798 1.86066 1.92013 1.90206 1.85785 2.09843 2.11837 2.06545 2.10546 2.10139 2.07613 2.10568 2.10012 2.07734 2.11796 2.08883 2.07624 2.11720 2.08903 2.07648 2.09908 2.08676 2.09730 2.09868 2.08552 2.09897 1.92227 2.14228 2.21863 2.08432 2.09823 2.10064 2.07147 2.10795 2.10373 2.07312 2.10541 2.10454 2.00050 2.12691 2.15574 2.08146 2.08114 2.12057 3.18121 3.10744 -3.07437 -0.00875 1.44088 -0.70489 -2.75771 -1.60885 2.52857 0.47574 0.01144 -3.12692 3.06997 -0.06839 0.00345 -3.13078 -0.00864 3.12955 0.00314 3.13722 3.07452 0.95467 -1.04218 -1.09483 3.06851 1.07166 1.04995 -1.06990 -3.06675 3.09793 -1.05953 1.01550 0.92869 3.05441 -1.15374 -1.18343 0.94229 3.01733 -0.86204 2.32353 1.22546 -1.87216 -2.96813 0.21744 1.29414 -0.87741 -2.88399 -2.88231 1.22933 -0.77725 -0.85580 -3.02734 1.24926 -3.13229 0.03112 -0.03330 3.13010 3.12408 -0.02840 0.02622 -3.12626 1.24616 -1.84815 -2.86662 0.32226 -0.83584 2.35304 -3.06705 0.05548 0.02868 -3.13198 3.06276 -0.04560 -0.03241 -3.14077 0.01702 -3.11538 3.13711 0.00472 -0.00283 3.13311 -3.13367 0.00226 -0.00186 3.13008 -3.12452 0.00742 0.00921 -3.11575 3.11781 -0.00715 0.00686 -3.13427 3.13919 -0.00193 -0.01391 3.12722 3.13339 -0.00867 3.11478 -0.02250 -0.01718 3.12872 -3.11838 0.01891 0.00659 -3.13931 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -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 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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41 41 41 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 -0.0543048462 PCM SMD-Coulomb. 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4.814391 4.152297 6.999701 2.472274 4.954398 4.091898 6.972102 7.392748 5.690955 0.000000 2.871015 7.405297 8.070403 8.289666 6.254894 5.512742 5.572593 6.918498 4.504994 4.690708 3.412946 5.797370 4.480240 4.205334 3.868339 2.156506 4.135760 3.843346 7.555141 3.798661 3.405770 1.082750 8.537724 2.152587 6.568470 5.774339 7.701986 7.048098 4.718305 5.426498 5.126829 4.695412 4.953689 2.470102 4.585446 4.116381 7.331478 4.034295 4.297842 0.000000 11.019737 3.135818 2.101255 2.155150 5.052784 5.197991 6.658401 4.477673 5.360581 7.744757 8.333059 4.919084 6.252754 5.077940 9.186856 8.298691 6.839471 5.779937 3.144056 6.635091 9.907196 9.077656 1.079409 9.832416 6.737501 7.082380 4.693872 5.182321 7.547992 8.606517 6.757234 4.672835 9.455482 7.844655 7.694911 5.937321 4.173837 7.367911 10.667198 9.259287 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1394,-1.3602,-.0242;-3.5087,-.1217,-.7465;-4.4886,.0902,.1734;-4.422,-2.0861,-.4255;-2.3085,2.1616,2.0719;-1.41,1.1655,-.181;-.5235,2.2911,-.8087;-2.6125,.9424,-1.1594;-.6804,-.1679,.0426;.6893,2.7629,.0193;1.8478,1.7917,.0451;-1.929,1.6947,1.0887;.0631,-.7264,-1.0031;-.7785,-.8686,1.2456;2.63,1.5976,-1.0987;2.1317,1.0285,1.1801;.7253,-1.9381,-.8337;-.1217,-2.0881,1.414;-3.4811,-1.4257,-1.0828;.6391,-2.6234,.3788;3.6462,.6461,-1.1284;3.1404,.0675,1.1725;-5.0068,-1.1147,.3295;3.8787,-.1182,.0102;-1.1767,3.1507,-.9828;-.1896,1.9476,-1.7904;-3.1938,1.8586,-1.2601;-2.2059,.6731,-2.1336;.3746,2.9973,1.0398;1.0244,3.7048,-.4257;.148,-.2107,-1.9515;-1.3595,-.4666,2.0673;2.4341,2.1854,-1.9899;1.5389,1.1605,2.0781;1.3165,-2.343,-1.6476;-.2044,-2.6129,2.3594;-2.7738,-1.8312,-1.7891;1.1611,-3.5644,.5122;4.2391,.4963,-2.0223;3.3354,-.5345,2.051;-5.8324,-1.2974,1.0004; 0.4556604 0.1487542 0.1294635 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.10D-07 NBFU= 635 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= 657 657 657 657 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78658906974 -1413.78658907 1 1.408492952174e+03 -7.588185656654e+03 2.625576477191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12660 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 840000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.81D-14 1.00D-09 XBig12= 2.49D+02 5.20D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.81D-14 1.00D-09 XBig12= 5.43D+01 1.42D+00. 123 vectors produced by pass 2 Test12= 4.81D-14 1.00D-09 XBig12= 6.74D-01 5.61D-02. 123 vectors produced by pass 3 Test12= 4.81D-14 1.00D-09 XBig12= 2.51D-03 3.28D-03. 123 vectors produced by pass 4 Test12= 4.81D-14 1.00D-09 XBig12= 7.20D-06 1.66D-04. 119 vectors produced by pass 5 Test12= 4.81D-14 1.00D-09 XBig12= 1.33D-08 7.60D-06. 48 vectors produced by pass 6 Test12= 4.81D-14 1.00D-09 XBig12= 1.92D-11 2.85D-07. 3 vectors produced by pass 7 Test12= 4.81D-14 1.00D-09 XBig12= 2.39D-14 1.13D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 785 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 333.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.014 -54.227 345.325 -40.261 -11.531 321.910 357.201 -68.825 398.074 -56.218 -13.025 401.303 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69781S 2021-07-13T22:22:22.000 -101.55554 -14.40906 -14.34669 -14.32355 -14.31513 -10.24558 -10.24429 -10.23671 -10.23632 -10.22493 -10.22359 -10.19780 -10.19033 -10.18675 -10.18537 -10.18436 -10.18004 -10.17991 -10.17903 -10.17866 -10.17843 -10.17747 -10.17730 -10.17680 -9.47020 -7.23456 -7.22515 -7.22483 -1.09125 -0.93243 -0.91655 -0.89398 -0.87817 -0.85503 -0.84659 -0.82803 -0.77788 -0.75928 -0.75411 -0.74932 -0.72459 -0.68874 -0.64393 -0.63633 -0.62210 -0.61573 -0.60743 -0.59690 -0.58344 -0.54864 -0.53967 -0.51124 -0.50714 -0.49209 -0.48219 -0.47555 -0.46367 -0.45804 -0.45164 -0.44593 -0.44025 -0.43530 -0.42988 -0.42788 -0.42106 -0.41509 -0.40540 -0.39421 -0.38786 -0.38581 -0.37257 -0.37015 -0.36196 -0.35624 -0.35261 -0.34904 -0.34406 -0.33834 -0.33282 -0.32863 -0.31926 -0.30256 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2.14853 2.17474 2.18727 2.19783 2.21006 2.21294 2.22491 2.24886 2.27186 2.27928 2.28772 2.30009 2.30904 2.31220 2.33226 2.33679 2.34478 2.36782 2.37778 2.37979 2.40234 2.41055 2.41964 2.42895 2.44114 2.45003 2.45581 2.46262 2.46900 2.47860 2.48421 2.52332 2.53265 2.54699 2.55811 2.56620 2.58092 2.59755 2.60944 2.61968 2.63004 2.63215 2.65164 2.65724 2.66542 2.67845 2.69506 2.70474 2.71892 2.73565 2.75200 2.75944 2.76461 2.76566 2.77435 2.78537 2.78607 2.79016 2.79427 2.80168 2.80802 2.82170 2.82859 2.82990 2.84450 2.85736 2.86462 2.87351 2.88092 2.88671 2.89597 2.89920 2.90693 2.92518 2.92579 2.93358 2.94177 2.94450 2.95181 2.96010 2.96907 2.97436 2.98598 2.99960 3.00558 3.01282 3.02021 3.03959 3.06242 3.09022 3.09381 3.11068 3.11907 3.13897 3.13952 3.17077 3.17845 3.18724 3.19586 3.22728 3.23574 3.26602 3.28057 3.29763 3.38140 3.38962 3.43416 3.44581 3.49169 3.52200 3.53443 3.54638 3.55730 3.57989 3.59065 3.61684 3.66801 3.67732 3.69451 3.69842 3.76275 3.80020 3.81767 3.82942 3.84641 3.87667 3.90067 3.95333 3.99553 4.00366 4.01932 4.03640 4.04699 4.05292 4.06281 4.13100 4.15359 4.15860 4.17374 4.18063 4.20893 4.26960 4.35872 4.40256 4.46728 4.64081 4.68915 4.81083 4.84155 4.85594 5.09122 5.44077 9.79254 23.60053 23.66804 23.79915 23.86260 23.89827 23.94210 23.94337 23.95348 23.96120 23.97981 23.99438 24.00972 24.07200 24.08943 24.10108 24.10812 24.18144 24.20105 24.38670 25.91363 26.17223 26.70363 35.48124 35.54041 35.67710 35.90607 215.78763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C 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 H H H H H 0.202294 0.140208 -0.180506 -0.217906 -0.287535 1.482880 -0.176829 -0.623281 1.811543 -1.065012 1.120696 -0.669526 -0.526826 -0.990311 -0.960193 -0.278948 -0.384429 -0.455071 -0.184536 -0.319331 -0.773229 -0.719468 -0.020118 1.081868 0.189918 0.176682 0.225658 0.217666 0.179945 0.187072 0.147589 0.167734 0.154930 0.154673 0.156182 0.159456 0.197172 0.160211 0.174148 0.169932 0.174596 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 Cl N N N N C C C C C C C C C C C C C C C C C C C 0.202294 0.140208 -0.180506 -0.217906 -0.287535 1.482880 0.189771 -0.179957 1.811543 -0.697995 1.120696 -0.669526 -0.379236 -0.822577 -0.805263 -0.124276 -0.228247 -0.295614 0.012637 -0.159121 -0.599081 -0.549537 0.154478 1.081868 0.00000 1.17891691e+00 7.64321656e-01 -2.43884389e+00 3.34014031e+02 -5.42266979e+01 3.45324756e+02 -4.02614451e+01 -1.15313598e+01 3.21910117e+02 -11.6745 -0.0026 -0.0016 -0.0015 2.7437 17.2604 19.8220 27.5628 38.6596 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.0480 27.1247 38.4679 50.5803 65.2774 71.8274 79.1289 90.4115 125.0006 128.8757 143.0631 178.0584 201.9034 255.6000 260.1095 281.7626 293.1339 365.2594 371.8493 383.8144 400.2358 409.7915 418.1596 422.1116 438.4793 454.9154 529.0969 545.8091 606.1863 629.0255 635.9275 639.8157 645.1156 665.5764 689.6616 705.0860 708.2648 729.1369 744.4173 777.7243 791.4968 823.3107 832.2884 852.9801 854.8674 880.1418 905.5243 920.0492 931.6413 944.8093 954.3183 964.7269 982.3843 992.2651 994.3695 1012.3616 1017.1058 1026.3571 1028.3141 1040.1488 1053.7110 1070.0399 1087.8717 1093.4275 1121.8981 1140.6288 1142.3808 1182.2742 1185.1775 1197.8060 1205.7753 1217.0729 1223.5700 1227.4908 1245.2052 1284.1018 1306.1628 1319.1721 1326.6483 1337.2946 1349.5363 1364.1517 1370.9612 1382.0989 1393.5538 1407.2582 1435.7954 1469.6025 1475.9059 1481.4616 1484.6158 1489.3734 1517.7503 1526.7433 1532.0798 1613.4814 1622.6811 1629.9661 1640.1216 2341.4289 3035.0667 3047.4923 3076.3041 3092.2748 3092.6960 3150.8339 3162.8079 3165.6082 3173.4847 3176.3538 3182.4204 3189.2451 3194.9454 3195.4703 3201.1547 3249.1704 3263.0193 7.2428 7.4384 7.7943 4.8595 5.4288 4.5171 4.5911 4.8691 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF10/ #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 fenbuconazole CONF10 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 36 37 38 39 40 41 35 14 14 14 14 12 12 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 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 1 1 1 1 1 14.2400000 4.5500000 4.5500000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 638 A 638 1017 662 88 88 2140.3874831027 41 41 41 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 -0.0543048462 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.766174 0.000000 9.738688 1.360605 0.000000 9.597355 2.190016 2.258281 0.000000 8.501102 3.820642 3.556390 5.361694 0.000000 7.021248 2.526118 3.280201 4.439045 2.622065 0.000000 6.783547 3.838858 4.640066 5.874128 3.391299 1.564272 0.000000 8.165934 1.451245 2.454076 3.603496 3.467051 1.566251 2.511107 0.000000 5.941095 2.936670 3.819174 4.230634 3.492200 1.536264 2.606964 2.531911 0.000000 6.066704 5.150789 5.829048 7.059508 3.682654 2.645542 1.542438 3.950347 3.235173 0.000000 4.557887 5.742779 6.562096 7.387106 4.638896 3.325068 2.569325 4.697429 3.198731 1.511883 0.000000 7.780309 3.027002 3.156576 4.775272 1.152746 1.470193 2.435347 2.467202 2.474378 3.023241 3.919443 0.000000 5.208546 3.631724 4.771712 4.722142 4.839551 2.534774 3.080189 3.157237 1.399409 3.689542 3.259581 3.769077 0.000000 6.072584 3.461246 3.979188 4.189281 3.493733 2.563470 3.777478 3.525262 1.395637 4.104447 3.926332 2.814085 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0.4556604 0.1487542 0.1294635 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.10D-07 NBFU= 635 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= 657 654 654 656 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78658906990 -1413.78658906972 0.000000000181 -1413.78658907 2 1.408492951264e+03 -7.588185654529e+03 2.625576475975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.49360 0.50657 0.51327 0.51501 0.52029 0.53043 0.53464 0.53935 0.54936 0.55370 0.55764 0.57309 0.57865 0.58422 0.58731 0.59651 0.59971 0.60492 0.60965 0.61359 0.61887 0.61894 0.62797 0.63337 0.64073 0.64487 0.64917 0.65031 0.65553 0.66039 0.66559 0.67275 0.67627 0.68224 0.68415 0.68905 0.69081 0.69142 0.70010 0.70467 0.70604 0.70660 0.71524 0.72050 0.72308 0.72932 0.73161 0.73470 0.73859 0.74269 0.74559 0.75067 0.75887 0.76230 0.76775 0.77313 0.77952 0.78191 0.79283 0.79726 0.80206 0.80321 0.80598 0.81420 0.82218 0.83111 0.83862 0.84539 0.85057 0.85328 0.86076 0.86279 0.86889 0.87001 0.87634 0.88252 0.88650 0.89012 0.89527 0.90098 0.90429 0.90690 0.91527 0.92220 0.93418 0.93895 0.94605 0.94860 0.95734 0.96696 0.96936 0.97308 0.97896 0.98495 0.99512 1.00027 1.00202 1.01072 1.01444 1.02420 1.03871 1.03960 1.04828 1.05440 1.06040 1.06259 1.07900 1.08100 1.09937 1.10701 1.11315 1.11578 1.12572 1.13518 1.14714 1.15661 1.16138 1.18104 1.18678 1.18921 1.20267 1.20531 1.21139 1.22310 1.24136 1.25900 1.26704 1.27566 1.29029 1.29935 1.30534 1.32200 1.32637 1.34140 1.35440 1.35931 1.37378 1.39359 1.40540 1.43621 1.44460 1.46266 1.46970 1.49447 1.50458 1.51947 1.52729 1.53168 1.53447 1.54216 1.54812 1.55809 1.56613 1.56959 1.58132 1.58792 1.59026 1.60119 1.61556 1.62185 1.63604 1.64238 1.64947 1.65603 1.66645 1.66745 1.67723 1.67795 1.68795 1.68972 1.69991 1.70089 1.70632 1.71506 1.71818 1.72470 1.73532 1.74198 1.75340 1.76425 1.76619 1.77321 1.77919 1.78729 1.79409 1.79703 1.80840 1.81241 1.81762 1.82425 1.82998 1.84630 1.85669 1.86255 1.86977 1.88979 1.90813 1.91264 1.91896 1.92636 1.93853 1.95061 1.95420 1.96194 1.96725 1.97126 1.97281 1.98040 1.98273 1.99329 2.00429 2.00990 2.01533 2.03652 2.04597 2.06188 2.06914 2.08242 2.08805 2.09246 2.10279 2.10889 2.11823 2.13960 2.14853 2.17474 2.18727 2.19783 2.21006 2.21294 2.22491 2.24886 2.27186 2.27928 2.28772 2.30009 2.30904 2.31220 2.33226 2.33679 2.34478 2.36782 2.37778 2.37979 2.40234 2.41055 2.41964 2.42895 2.44114 2.45003 2.45581 2.46262 2.46900 2.47860 2.48421 2.52332 2.53265 2.54699 2.55811 2.56620 2.58092 2.59755 2.60944 2.61968 2.63004 2.63215 2.65164 2.65724 2.66542 2.67845 2.69506 2.70474 2.71892 2.73565 2.75200 2.75944 2.76461 2.76566 2.77435 2.78537 2.78607 2.79016 2.79427 2.80168 2.80802 2.82170 2.82859 2.82990 2.84450 2.85736 2.86462 2.87351 2.88092 2.88671 2.89597 2.89920 2.90693 2.92518 2.92579 2.93358 2.94177 2.94450 2.95181 2.96010 2.96907 2.97436 2.98598 2.99960 3.00558 3.01282 3.02021 3.03959 3.06242 3.09022 3.09381 3.11068 3.11907 3.13897 3.13952 3.17077 3.17845 3.18724 3.19586 3.22728 3.23574 3.26602 3.28057 3.29763 3.38140 3.38962 3.43416 3.44581 3.49169 3.52200 3.53443 3.54638 3.55730 3.57989 3.59065 3.61684 3.66801 3.67732 3.69451 3.69842 3.76275 3.80020 3.81767 3.82942 3.84641 3.87667 3.90067 3.95333 3.99553 4.00366 4.01932 4.03640 4.04699 4.05292 4.06282 4.13100 4.15359 4.15860 4.17374 4.18063 4.20893 4.26960 4.35872 4.40256 4.46728 4.64081 4.68915 4.81083 4.84155 4.85594 5.09122 5.44077 9.79254 23.60053 23.66804 23.79915 23.86260 23.89827 23.94210 23.94337 23.95348 23.96120 23.97981 23.99438 24.00972 24.07200 24.08943 24.10108 24.10812 24.18144 24.20105 24.38670 25.91363 26.17223 26.70363 35.48124 35.54041 35.67710 35.90607 215.78763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C 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 H H H H H 0.202294 0.140209 -0.180506 -0.217906 -0.287535 1.482880 -0.176829 -0.623280 1.811543 -1.065012 1.120696 -0.669526 -0.526826 -0.990311 -0.960193 -0.278948 -0.384429 -0.455071 -0.184536 -0.319331 -0.773228 -0.719468 -0.020118 1.081868 0.189918 0.176682 0.225658 0.217666 0.179945 0.187072 0.147589 0.167734 0.154930 0.154673 0.156182 0.159456 0.197172 0.160211 0.174148 0.169931 0.174596 -0.00000 2.9965 1.9427 -6.1989 7.1540 -187.9836 -152.5016 -139.8854 -1.5101 7.9401 -15.9927 -27.8601 7.6219 20.2382 -1.5101 7.9401 -15.9927 15.2131 15.8479 -36.1991 57.0794 25.2222 -26.4870 23.9742 -25.4494 -25.6040 31.3355 -8773.9434 -2379.8447 -1003.4962 -48.1178 -122.7798 -168.9983 -110.2578 61.2720 -84.1719 -1976.0636 -1460.4510 -577.0823 -165.2590 32.3024 54.6494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-145 PAULAPLA 2021-07-13T00:00:00.000 0 Wavefunction fenbuconazole CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7865891 RMSD=5.954e-09 Dipole=1.0102507,0.2927442,2.6106869 Quadrupole=-19.6687613,-1.7898737,21.458635,0.192934,-9.3094238,-3.0477334 PG=C01 [X(C19H17Cl1N4)] 0 5.240246895 0.8058386455 -0.0822819225 0 -3.5097043117 0.7255935732 0.4447034979 0 -4.4762385758 0.211767001 -0.3634053844 0 -4.196288191 2.4160722898 -0.7665163778 0 -2.4700873962 -2.6547293426 -1.0009517254 0 -1.5437118619 -0.8464395058 0.6564992344 0 -0.8039144248 -1.6496322561 1.7765567647 0 -2.7465719002 -0.1178460314 1.3460083363 0 -0.6685882238 0.1877189467 -0.0679186159 0 0.3776867955 -2.5352876839 1.3309689791 0 1.6337512976 -1.773228306 0.9740982818 0 -2.0748721604 -1.8357636216 -0.2924861625 0 0.0960979546 1.0862572346 0.684564134 0 -0.6518479674 0.2931407106 -1.4594672861 0 2.3946295372 -1.1605819153 1.9758379652 0 2.0346037455 -1.6132859633 -0.3544236633 0 0.8895236987 2.0409841701 0.0565649384 0 0.1369655876 1.2556844376 -2.0903627863 0 -3.353444856 2.0374822625 0.1820605673 0 0.9166897169 2.1273823879 -1.3359235147 0 3.5054593896 -0.3800362823 1.6665879727 0 3.139730508 -0.8333776562 -0.6882608729 0 -4.8569395457 1.2631497095 -1.0665902609 0 3.8554623659 -0.2165119601 0.3304282384 0 -1.5507998339 -2.2881262208 2.2565334908 0 -0.4671797904 -0.9379854732 2.5337462196 0 -3.4256687175 -0.8451549066 1.7901272183 0 -2.3453932229 0.5182077901 2.1342524713 0 0.0730201414 -3.1680539701 0.4929238135 0 0.5952636223 -3.209402611 2.165104726 0 0.094374838 1.035320441 1.766252842 0 -1.2455049767 -0.3802457436 -2.0664074944 0 2.1080108453 -1.2780601398 3.0161095131 0 1.4606097754 -2.0778548544 -1.1481958854 0 1.4938823243 2.7126108244 0.6560609292 0 0.1418574939 1.3158439801 -3.1730764708 0 -2.6301606707 2.6527436577 0.693585572 0 1.5406013502 2.8673599726 -1.824757842 0 4.0816237895 0.0986332855 2.4489200354 0 3.4266051288 -0.6975045989 -1.7234363576 0 -5.635939932 1.1990733533 -1.8110204952 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2402,.8058,-.0823;-3.5097,.7256,.4447;-4.4762,.2118,-.3634;-4.1963,2.4161,-.7665;-2.4701,-2.6547,-1.001;-1.5437,-.8464,.6565;-.8039,-1.6496,1.7766;-2.7466,-.1178,1.346;-.6686,.1877,-.0679;.3777,-2.5353,1.331;1.6338,-1.7732,.9741;-2.0749,-1.8358,-.2925;.0961,1.0863,.6846;-.6518,.2931,-1.4595;2.3946,-1.1606,1.9758;2.0346,-1.6133,-.3544;.8895,2.041,.0566;.137,1.2557,-2.0904;-3.3534,2.0375,.1821;.9167,2.1274,-1.3359;3.5055,-.38,1.6666;3.1397,-.8334,-.6883;-4.8569,1.2631,-1.0666;3.8555,-.2165,.3304;-1.5508,-2.2881,2.2565;-.4672,-.938,2.5337;-3.4257,-.8452,1.7901;-2.3454,.5182,2.1343;.073,-3.1681,.4929;.5953,-3.2094,2.1651;.0944,1.0353,1.7663;-1.2455,-.3802,-2.0664;2.108,-1.2781,3.0161;1.4606,-2.0779,-1.1482;1.4939,2.7126,.6561;.1419,1.3158,-3.1731;-2.6302,2.6527,.6936;1.5406,2.8674,-1.8248;4.0816,.0986,2.4489;3.4266,-.6975,-1.7234;-5.6359,1.1991,-1.811; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF10/ #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 fenbuconazole CONF10 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 36 37 38 39 40 41 35 14 14 14 14 12 12 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 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 1 1 1 1 1 14.2400000 4.5500000 4.5500000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 662 A 638 A 638 1017 662 88 88 2140.3874831027 41 41 41 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 -0.0543048462 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.766174 0.000000 9.738688 1.360605 0.000000 9.597355 2.190016 2.258281 0.000000 8.501102 3.820642 3.556390 5.361694 0.000000 7.021248 2.526118 3.280201 4.439045 2.622065 0.000000 6.783547 3.838858 4.640066 5.874128 3.391299 1.564272 0.000000 8.165934 1.451245 2.454076 3.603496 3.467051 1.566251 2.511107 0.000000 5.941095 2.936670 3.819174 4.230634 3.492200 1.536264 2.606964 2.531911 0.000000 6.066704 5.150789 5.829048 7.059508 3.682654 2.645542 1.542438 3.950347 3.235173 0.000000 4.557887 5.742779 6.562096 7.387106 4.638896 3.325068 2.569325 4.697429 3.198731 1.511883 0.000000 7.780309 3.027002 3.156576 4.775272 1.152746 1.470193 2.435347 2.467202 2.474378 3.023241 3.919443 0.000000 5.208546 3.631724 4.771712 4.722142 4.839551 2.534774 3.080189 3.157237 1.399409 3.689542 3.259581 3.769077 0.000000 6.072584 3.461246 3.979188 4.189281 3.493733 2.563470 3.777478 3.525262 1.395637 4.104447 3.926332 2.814085 2.405271 0.000000 4.024948 6.384606 7.386760 7.984558 5.895695 4.165318 3.241846 5.283553 3.921500 2.524625 1.399198 5.057431 3.463946 4.816187 0.000000 4.025217 6.070281 6.761802 7.431659 4.668495 3.796625 3.549589 5.290317 3.260821 2.536929 1.396866 4.115960 3.482073 3.474566 2.400975 0.000000 4.524782 4.608049 5.684524 5.165621 5.869843 3.823319 4.409847 4.420905 2.424418 4.777902 3.992989 4.892714 1.391190 2.780133 4.024795 3.851469 0.000000 5.502566 4.472780 5.035256 4.677195 4.824404 3.845628 4.927392 4.691484 2.424819 5.112233 4.561316 4.204954 2.780395 1.395259 5.241124 3.852987 2.406728 0.000000 8.685526 1.347015 2.211659 1.324203 4.919013 3.437620 4.757871 2.523591 3.269949 6.012617 6.326212 4.106334 3.613403 3.610536 6.818036 6.530466 4.244826 4.237698 0.000000 4.691614 4.972787 5.805088 5.152680 5.869502 4.343609 5.187856 5.064908 2.807710 5.398456 4.589678 5.073927 2.416544 2.416613 4.895179 4.025627 1.395431 1.391764 4.532814 0.000000 2.733923 7.206104 8.257034 8.547230 6.927998 5.170294 4.493848 6.265733 4.555605 3.813228 2.433889 6.090748 3.839028 5.244864 1.392419 2.787258 3.911091 5.304433 7.422451 4.690837 0.000000 2.732473 6.923076 7.694208 8.023853 5.906366 4.872698 4.721645 6.268875 3.991335 3.821344 2.432022 5.324800 3.851408 4.029872 2.785617 1.393201 3.725608 3.917482 7.152665 3.758654 2.425817 0.000000 10.155352 2.094760 1.320912 1.362254 4.588153 4.289159 5.744110 3.490191 4.438038 6.897661 7.450709 4.235847 5.256464 4.333366 8.228979 7.501629 5.906636 5.097770 2.102193 5.844162 8.949863 8.275584 0.000000 1.770073 7.426056 8.371503 8.541925 6.908694 5.445568 5.084773 6.680419 4.559508 4.297991 2.788131 6.178905 3.994426 4.876404 2.394300 2.394896 3.737390 4.674913 7.554525 4.111807 1.390886 1.389433 8.946899 0.000000 7.820549 4.025238 4.655291 6.186026 3.404511 2.153746 1.093568 2.639895 3.508730 2.153327 3.471473 2.641360 4.070605 4.612994 4.112974 4.486382 5.434725 5.856847 5.124827 6.204109 5.436414 5.726184 5.880924 6.101568 0.000000 6.516076 4.048277 5.078186 6.003973 4.410548 2.165954 1.092322 2.697958 2.841907 2.170679 2.746642 3.373169 2.798985 4.182766 2.924169 3.880268 4.105037 5.153597 4.765958 5.126979 4.104282 4.837569 6.089122 4.905137 1.753271 0.000000 9.018303 2.069898 2.618871 4.214960 3.460898 2.197015 2.742438 1.089675 3.481473 4.187229 5.208162 2.672683 4.165989 4.421500 5.831797 5.916392 5.473200 5.671340 3.301620 6.120805 6.947815 7.017622 3.828096 7.452569 2.411397 3.051925 0.000000 7.908078 2.062330 3.297378 3.929652 4.462352 2.165343 2.683959 1.089421 2.787554 4.169444 4.736056 3.391670 2.895713 3.979142 5.031028 5.470023 4.135253 4.955134 2.671220 5.027201 5.937847 6.315057 4.136206 6.499554 2.919219 2.409934 1.773182 0.000000 6.543922 5.291383 5.731688 7.141124 2.993754 2.833809 2.173093 4.240474 3.482203 1.093405 2.147778 2.646754 4.258688 4.039447 3.408643 2.642558 5.290668 5.123175 6.239784 5.665519 4.575169 4.031206 6.809710 4.800508 2.553700 3.070827 4.395386 4.704382 0.000000 6.538255 5.940937 6.619509 7.949801 4.441616 3.526287 2.131092 4.625636 4.257247 1.094328 2.135310 3.880240 4.570980 5.192362 2.733351 3.311693 5.665606 6.185147 6.859633 6.390758 4.089385 4.501278 7.757196 4.790859 2.337241 2.534565 4.679548 4.747999 1.752323 0.000000 5.472636 3.851209 5.109226 5.170221 5.277344 2.730550 2.831254 3.094734 2.159798 3.608182 3.299263 4.145740 1.082889 3.393074 3.187018 3.908564 2.136973 3.863141 3.924469 3.390029 3.694410 4.334843 5.708977 4.215976 3.740625 2.190508 3.990923 2.520972 4.392059 4.292743 0.000000 6.885385 3.557409 3.699775 4.268048 2.794293 2.778576 4.071206 3.737196 2.156241 4.338332 4.413071 2.439914 3.393873 1.083630 5.495385 3.900050 3.863640 2.141977 3.917196 3.390707 6.042095 4.618972 4.091802 5.638395 4.735085 4.698753 4.454449 4.434244 4.007563 5.412786 4.299813 0.000000 4.873763 6.495035 7.549374 8.227944 6.244276 4.369112 3.186513 5.263298 4.401050 2.722929 2.154048 5.362308 3.882511 5.487830 1.085411 3.387958 4.610821 6.031661 6.989432 5.653006 2.140214 3.870988 8.463848 3.375404 3.870928 2.641956 5.684369 4.882321 3.752297 2.596670 3.311888 6.155008 0.000000 4.872116 5.924582 6.411274 7.234746 3.975531 3.714735 3.723657 5.269067 3.291399 2.743761 2.151025 3.645611 3.902884 3.190766 3.387236 1.084144 4.329252 3.708395 6.471530 4.244421 3.871305 2.140026 7.147055 3.374351 4.550273 4.309568 5.833439 5.656825 2.409816 3.606548 4.477998 3.323860 4.289550 0.000000 4.268041 5.387837 6.552547 5.872793 6.875106 4.679083 5.056139 5.144800 3.402279 5.407572 4.499274 5.858623 2.144677 3.864383 4.189842 4.475136 1.084310 3.392153 4.917017 2.154912 3.825189 4.134012 6.738056 3.776620 6.069512 4.549541 6.176227 4.662670 6.052081 6.176971 2.450398 4.947913 4.676798 5.119083 0.000000 5.983869 5.174034 5.517250 5.081490 5.225498 4.709805 5.846999 5.551632 3.401690 5.930705 5.382116 4.810855 3.864737 2.147637 6.141579 4.484093 3.393437 1.084395 4.898453 2.152694 6.132877 4.447550 5.424761 5.330433 6.733079 6.165914 6.483097 5.915267 5.792205 7.012818 4.947517 2.454834 6.992862 4.166106 4.294324 0.000000 8.121351 2.132943 3.237839 2.154221 5.573720 3.664155 4.797754 2.848750 3.240988 6.030678 6.152143 4.628972 3.144272 3.757271 6.436936 6.407602 3.628805 4.166429 1.078584 4.120080 6.913054 6.881438 3.160338 7.101255 5.293394 4.577992 3.751071 2.590918 6.420992 6.850802 3.345111 4.328263 6.579940 6.519595 4.124648 4.941909 0.000000 4.579680 5.936599 6.737217 5.851106 6.874427 5.427885 6.234536 6.111061 3.891976 6.363928 5.420086 6.126898 3.399355 3.401011 5.603410 4.741530 2.155499 2.153657 5.354223 1.084339 5.157106 4.188591 6.639039 4.417429 7.265861 6.124410 7.177325 6.024386 6.629605 7.330737 4.282908 4.285758 6.398473 4.991922 2.486080 2.486292 4.876820 0.000000 2.872200 7.876435 9.008828 9.177875 7.899844 5.979158 5.232302 6.920082 5.376516 4.680438 3.416291 7.011394 4.469090 6.141586 2.157633 3.870361 4.436845 6.124066 8.011119 5.334573 1.083113 3.405541 9.675372 2.153711 6.120280 4.666196 7.595011 6.448380 5.528659 4.814391 4.152297 6.999701 2.472274 4.954398 4.091898 6.972102 7.392748 5.690955 0.000000 2.871015 7.405297 8.070403 8.289666 6.254894 5.512742 5.572593 6.918498 4.504994 4.690708 3.412946 5.797370 4.480240 4.205334 3.868339 2.156506 4.135760 3.843346 7.555141 3.798661 3.405770 1.082750 8.537724 2.152587 6.568470 5.774339 7.701986 7.048098 4.718305 5.426498 5.126829 4.695412 4.953689 2.470102 4.585446 4.116381 7.331478 4.034295 4.297842 0.000000 11.019737 3.135818 2.101255 2.155150 5.052784 5.197991 6.658401 4.477673 5.360581 7.744757 8.333059 4.919084 6.252754 5.077940 9.186856 8.298691 6.839471 5.779937 3.144056 6.635091 9.907196 9.077656 1.079409 9.832416 6.737501 7.082380 4.693872 5.182321 7.547992 8.606517 6.757234 4.672835 9.455482 7.844655 7.694911 5.937321 4.173837 7.367911 10.667198 9.259287 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1394,-1.3602,-.0242;-3.5087,-.1217,-.7465;-4.4886,.0902,.1734;-4.422,-2.0861,-.4255;-2.3085,2.1616,2.0719;-1.41,1.1655,-.181;-.5235,2.2911,-.8087;-2.6125,.9424,-1.1594;-.6804,-.1679,.0426;.6893,2.7629,.0193;1.8478,1.7917,.0451;-1.929,1.6947,1.0887;.0631,-.7264,-1.0031;-.7785,-.8686,1.2456;2.63,1.5976,-1.0987;2.1317,1.0285,1.1801;.7253,-1.9381,-.8337;-.1217,-2.0881,1.414;-3.4811,-1.4257,-1.0828;.6391,-2.6234,.3788;3.6462,.6461,-1.1284;3.1404,.0675,1.1725;-5.0068,-1.1147,.3295;3.8787,-.1182,.0102;-1.1767,3.1507,-.9828;-.1896,1.9476,-1.7904;-3.1938,1.8586,-1.2601;-2.2059,.6731,-2.1336;.3746,2.9973,1.0398;1.0244,3.7048,-.4257;.148,-.2107,-1.9515;-1.3595,-.4666,2.0673;2.4341,2.1854,-1.9899;1.5389,1.1605,2.0781;1.3165,-2.343,-1.6476;-.2044,-2.6129,2.3594;-2.7738,-1.8312,-1.7891;1.1611,-3.5644,.5122;4.2391,.4963,-2.0223;3.3354,-.5345,2.051;-5.8324,-1.2974,1.0004; 0.4556604 0.1487542 0.1294635 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= 638 RedAO= T EigKep= 1.00D-06 NBF= 638 NBsUse= 635 1.00D-06 EigRej= 9.10D-07 NBFU= 635 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= 657 654 654 656 657 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78658906990 -1413.78658906981 0.000000000093 -1413.78658907 2 1.408492951264e+03 -7.588185654529e+03 2.625576475975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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 4.8784 254.15 0.0031 0.000 85 91 -0.12007 87 89 0.13625 87 90 -0.16095 88 89 0.56535 88 90 0.30203 -1413.60731087 2 Singlet-A 5.1269 241.83 0.0171 0.000 87 89 0.20813 88 89 -0.32280 88 90 0.51434 88 92 -0.19558 3 Singlet-A 5.1549 240.52 0.0068 0.000 85 89 -0.15181 85 90 0.14691 86 90 -0.15813 87 91 0.19797 88 89 0.18850 88 90 -0.13662 88 91 0.39686 88 92 -0.38093 4 Singlet-A 5.3895 230.05 0.1167 0.000 85 89 0.16999 86 89 0.15736 86 92 -0.10051 87 90 0.10893 87 91 -0.13112 88 90 0.23488 88 91 0.51882 88 92 0.26680 5 Singlet-A 5.4970 225.55 0.0129 0.000 86 89 -0.14651 86 90 -0.22670 86 92 0.19977 87 89 0.38158 87 90 -0.23126 88 90 -0.18751 88 92 0.35445 6 Singlet-A 5.5852 221.99 0.0085 0.000 86 89 -0.15008 86 93 -0.10537 88 93 0.65823 7 Singlet-A 5.6403 219.82 0.0097 0.000 85 90 -0.11608 86 89 0.32777 86 90 0.21142 87 89 0.41921 87 90 0.11585 87 91 -0.18484 88 90 -0.10505 88 92 -0.18695 88 94 0.11195 8 Singlet-A 5.7079 217.21 0.0394 0.000 85 89 -0.10101 85 92 -0.10825 86 89 -0.15371 86 90 -0.13701 86 91 0.19352 87 89 0.17954 87 90 0.54243 88 94 -0.11092 9 Singlet-A 5.7169 216.87 0.0040 0.000 86 90 -0.18891 88 94 0.47488 88 95 0.38158 88 97 0.15966 10 Singlet-A 5.7880 214.21 0.0104 0.000 85 89 0.51954 86 89 -0.18075 86 90 0.14932 87 91 0.38128 PT27716.800S 2021-07-13T22:52:25.000 -101.55554 -14.40906 -14.34669 -14.32355 -14.31513 -10.24558 -10.24429 -10.23671 -10.23632 -10.22493 -10.22359 -10.19780 -10.19033 -10.18675 -10.18537 -10.18436 -10.18004 -10.17991 -10.17903 -10.17866 -10.17843 -10.17747 -10.17730 -10.17680 -9.47020 -7.23456 -7.22515 -7.22483 -1.09125 -0.93243 -0.91655 -0.89398 -0.87817 -0.85503 -0.84659 -0.82803 -0.77788 -0.75928 -0.75411 -0.74932 -0.72459 -0.68874 -0.64393 -0.63633 -0.62210 -0.61573 -0.60743 -0.59690 -0.58344 -0.54864 -0.53967 -0.51124 -0.50714 -0.49209 -0.48219 -0.47555 -0.46367 -0.45804 -0.45164 -0.44593 -0.44025 -0.43530 -0.42988 -0.42788 -0.42106 -0.41509 -0.40540 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0.91527 0.92220 0.93418 0.93895 0.94605 0.94860 0.95734 0.96696 0.96936 0.97308 0.97896 0.98495 0.99512 1.00027 1.00202 1.01072 1.01444 1.02420 1.03871 1.03960 1.04828 1.05440 1.06040 1.06259 1.07900 1.08100 1.09937 1.10701 1.11315 1.11578 1.12572 1.13518 1.14714 1.15661 1.16138 1.18104 1.18678 1.18921 1.20267 1.20531 1.21139 1.22310 1.24136 1.25900 1.26704 1.27566 1.29029 1.29935 1.30534 1.32200 1.32637 1.34140 1.35440 1.35931 1.37378 1.39359 1.40540 1.43621 1.44460 1.46266 1.46970 1.49447 1.50458 1.51947 1.52729 1.53168 1.53447 1.54216 1.54812 1.55809 1.56613 1.56959 1.58132 1.58792 1.59026 1.60119 1.61556 1.62185 1.63604 1.64238 1.64947 1.65603 1.66645 1.66745 1.67723 1.67795 1.68795 1.68972 1.69991 1.70089 1.70632 1.71506 1.71818 1.72470 1.73532 1.74198 1.75340 1.76425 1.76619 1.77321 1.77919 1.78729 1.79409 1.79703 1.80840 1.81241 1.81762 1.82425 1.82998 1.84630 1.85669 1.86255 1.86977 1.88979 1.90813 1.91264 1.91896 1.92636 1.93853 1.95061 1.95420 1.96194 1.96725 1.97126 1.97281 1.98040 1.98273 1.99329 2.00429 2.00990 2.01533 2.03652 2.04597 2.06188 2.06914 2.08242 2.08805 2.09246 2.10279 2.10889 2.11823 2.13960 2.14853 2.17474 2.18727 2.19783 2.21006 2.21294 2.22491 2.24886 2.27186 2.27928 2.28772 2.30009 2.30904 2.31220 2.33226 2.33679 2.34478 2.36782 2.37778 2.37979 2.40234 2.41055 2.41964 2.42895 2.44114 2.45003 2.45581 2.46262 2.46900 2.47860 2.48421 2.52332 2.53265 2.54699 2.55811 2.56620 2.58092 2.59755 2.60944 2.61968 2.63004 2.63215 2.65164 2.65724 2.66542 2.67845 2.69506 2.70474 2.71892 2.73565 2.75200 2.75944 2.76461 2.76566 2.77435 2.78537 2.78607 2.79016 2.79427 2.80168 2.80802 2.82170 2.82859 2.82990 2.84450 2.85736 2.86462 2.87351 2.88092 2.88671 2.89597 2.89920 2.90693 2.92518 2.92579 2.93358 2.94177 2.94450 2.95181 2.96010 2.96907 2.97436 2.98598 2.99960 3.00558 3.01282 3.02021 3.03959 3.06242 3.09022 3.09381 3.11068 3.11907 3.13897 3.13952 3.17077 3.17845 3.18724 3.19586 3.22728 3.23574 3.26602 3.28057 3.29763 3.38140 3.38962 3.43416 3.44581 3.49169 3.52200 3.53443 3.54638 3.55730 3.57989 3.59065 3.61684 3.66801 3.67732 3.69451 3.69842 3.76275 3.80020 3.81767 3.82942 3.84641 3.87667 3.90067 3.95333 3.99553 4.00366 4.01932 4.03640 4.04699 4.05292 4.06282 4.13100 4.15359 4.15860 4.17374 4.18063 4.20893 4.26960 4.35872 4.40256 4.46728 4.64081 4.68915 4.81083 4.84155 4.85594 5.09122 5.44077 9.79254 23.60053 23.66804 23.79915 23.86260 23.89827 23.94210 23.94337 23.95348 23.96120 23.97981 23.99438 24.00972 24.07200 24.08943 24.10108 24.10812 24.18144 24.20105 24.38670 25.91363 26.17223 26.70363 35.48124 35.54041 35.67710 35.90607 215.78763 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C 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 H H H H H 0.202294 0.140209 -0.180506 -0.217906 -0.287535 1.482880 -0.176829 -0.623280 1.811543 -1.065012 1.120696 -0.669526 -0.526826 -0.990311 -0.960193 -0.278948 -0.384429 -0.455071 -0.184536 -0.319331 -0.773228 -0.719468 -0.020118 1.081868 0.189918 0.176682 0.225658 0.217666 0.179945 0.187072 0.147589 0.167734 0.154930 0.154673 0.156182 0.159456 0.197172 0.160211 0.174148 0.169931 0.174596 -0.00000 2.9965 1.9427 -6.1989 7.1540 -187.9836 -152.5016 -139.8854 -1.5101 7.9401 -15.9927 -27.8601 7.6219 20.2382 -1.5101 7.9401 -15.9927 15.2131 15.8479 -36.1991 57.0794 25.2222 -26.4870 23.9742 -25.4494 -25.6040 31.3355 -8773.9434 -2379.8447 -1003.4962 -48.1178 -122.7798 -168.9983 -110.2578 61.2720 -84.1719 -1976.0636 -1460.4510 -577.0823 -165.2590 32.3024 54.6494 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-145 PAULAPLA 2021-07-13T00:00:00.000 0 Electronic spectrum fenbuconazole CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7865891 RMSD=5.948e-09 PG=C01 [X(C19H17Cl1N4)] 0 5.240246895 0.8058386455 -0.0822819225 0 -3.5097043117 0.7255935732 0.4447034979 0 -4.4762385758 0.211767001 -0.3634053844 0 -4.196288191 2.4160722898 -0.7665163778 0 -2.4700873962 -2.6547293426 -1.0009517254 0 -1.5437118619 -0.8464395058 0.6564992344 0 -0.8039144248 -1.6496322561 1.7765567647 0 -2.7465719002 -0.1178460314 1.3460083363 0 -0.6685882238 0.1877189467 -0.0679186159 0 0.3776867955 -2.5352876839 1.3309689791 0 1.6337512976 -1.773228306 0.9740982818 0 -2.0748721604 -1.8357636216 -0.2924861625 0 0.0960979546 1.0862572346 0.684564134 0 -0.6518479674 0.2931407106 -1.4594672861 0 2.3946295372 -1.1605819153 1.9758379652 0 2.0346037455 -1.6132859633 -0.3544236633 0 0.8895236987 2.0409841701 0.0565649384 0 0.1369655876 1.2556844376 -2.0903627863 0 -3.353444856 2.0374822625 0.1820605673 0 0.9166897169 2.1273823879 -1.3359235147 0 3.5054593896 -0.3800362823 1.6665879727 0 3.139730508 -0.8333776562 -0.6882608729 0 -4.8569395457 1.2631497095 -1.0665902609 0 3.8554623659 -0.2165119601 0.3304282384 0 -1.5507998339 -2.2881262208 2.2565334908 0 -0.4671797904 -0.9379854732 2.5337462196 0 -3.4256687175 -0.8451549066 1.7901272183 0 -2.3453932229 0.5182077901 2.1342524713 0 0.0730201414 -3.1680539701 0.4929238135 0 0.5952636223 -3.209402611 2.165104726 0 0.094374838 1.035320441 1.766252842 0 -1.2455049767 -0.3802457436 -2.0664074944 0 2.1080108453 -1.2780601398 3.0161095131 0 1.4606097754 -2.0778548544 -1.1481958854 0 1.4938823243 2.7126108244 0.6560609292 0 0.1418574939 1.3158439801 -3.1730764708 0 -2.6301606707 2.6527436577 0.693585572 0 1.5406013502 2.8673599726 -1.824757842 0 4.0816237895 0.0986332855 2.4489200354 0 3.4266051288 -0.6975045989 -1.7234363576 0 -5.635939932 1.1990733533 -1.8110204952 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] 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 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.2402,.8058,-.0823;-3.5097,.7256,.4447;-4.4762,.2118,-.3634;-4.1963,2.4161,-.7665;-2.4701,-2.6547,-1.001;-1.5437,-.8464,.6565;-.8039,-1.6496,1.7766;-2.7466,-.1178,1.346;-.6686,.1877,-.0679;.3777,-2.5353,1.331;1.6338,-1.7732,.9741;-2.0749,-1.8358,-.2925;.0961,1.0863,.6846;-.6518,.2931,-1.4595;2.3946,-1.1606,1.9758;2.0346,-1.6133,-.3544;.8895,2.041,.0566;.137,1.2557,-2.0904;-3.3534,2.0375,.1821;.9167,2.1274,-1.3359;3.5055,-.38,1.6666;3.1397,-.8334,-.6883;-4.8569,1.2631,-1.0666;3.8555,-.2165,.3304;-1.5508,-2.2881,2.2565;-.4672,-.938,2.5337;-3.4257,-.8452,1.7901;-2.3454,.5182,2.1343;.073,-3.1681,.4929;.5953,-3.2094,2.1651;.0944,1.0353,1.7663;-1.2455,-.3802,-2.0664;2.108,-1.2781,3.0161;1.4606,-2.0779,-1.1482;1.4939,2.7126,.6561;.1419,1.3158,-3.1731;-2.6302,2.6527,.6936;1.5406,2.8674,-1.8248;4.0816,.0986,2.4489;3.4266,-.6975,-1.7234;-5.6359,1.1991,-1.811; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF10/ #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 fenbuconazole CONF10 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 36 37 38 39 40 41 35 14 14 14 14 12 12 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 1 1 1 1 1 34.9688527 14.0030740 14.0030740 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 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 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 1 1 1 1 1 14.2400000 4.5500000 4.5500000 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 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1241 A 1097 A 1097 1596 1241 88 88 2140.3874831027 41 41 41 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 -0.0543048462 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.766174 0.000000 9.738688 1.360605 0.000000 9.597355 2.190016 2.258281 0.000000 8.501102 3.820642 3.556390 5.361694 0.000000 7.021248 2.526118 3.280201 4.439045 2.622065 0.000000 6.783547 3.838858 4.640066 5.874128 3.391299 1.564272 0.000000 8.165934 1.451245 2.454076 3.603496 3.467051 1.566251 2.511107 0.000000 5.941095 2.936670 3.819174 4.230634 3.492200 1.536264 2.606964 2.531911 0.000000 6.066704 5.150789 5.829048 7.059508 3.682654 2.645542 1.542438 3.950347 3.235173 0.000000 4.557887 5.742779 6.562096 7.387106 4.638896 3.325068 2.569325 4.697429 3.198731 1.511883 0.000000 7.780309 3.027002 3.156576 4.775272 1.152746 1.470193 2.435347 2.467202 2.474378 3.023241 3.919443 0.000000 5.208546 3.631724 4.771712 4.722142 4.839551 2.534774 3.080189 3.157237 1.399409 3.689542 3.259581 3.769077 0.000000 6.072584 3.461246 3.979188 4.189281 3.493733 2.563470 3.777478 3.525262 1.395637 4.104447 3.926332 2.814085 2.405271 0.000000 4.024948 6.384606 7.386760 7.984558 5.895695 4.165318 3.241846 5.283553 3.921500 2.524625 1.399198 5.057431 3.463946 4.816187 0.000000 4.025217 6.070281 6.761802 7.431659 4.668495 3.796625 3.549589 5.290317 3.260821 2.536929 1.396866 4.115960 3.482073 3.474566 2.400975 0.000000 4.524782 4.608049 5.684524 5.165621 5.869843 3.823319 4.409847 4.420905 2.424418 4.777902 3.992989 4.892714 1.391190 2.780133 4.024795 3.851469 0.000000 5.502566 4.472780 5.035256 4.677195 4.824404 3.845628 4.927392 4.691484 2.424819 5.112233 4.561316 4.204954 2.780395 1.395259 5.241124 3.852987 2.406728 0.000000 8.685526 1.347015 2.211659 1.324203 4.919013 3.437620 4.757871 2.523591 3.269949 6.012617 6.326212 4.106334 3.613403 3.610536 6.818036 6.530466 4.244826 4.237698 0.000000 4.691614 4.972787 5.805088 5.152680 5.869502 4.343609 5.187856 5.064908 2.807710 5.398456 4.589678 5.073927 2.416544 2.416613 4.895179 4.025627 1.395431 1.391764 4.532814 0.000000 2.733923 7.206104 8.257034 8.547230 6.927998 5.170294 4.493848 6.265733 4.555605 3.813228 2.433889 6.090748 3.839028 5.244864 1.392419 2.787258 3.911091 5.304433 7.422451 4.690837 0.000000 2.732473 6.923076 7.694208 8.023853 5.906366 4.872698 4.721645 6.268875 3.991335 3.821344 2.432022 5.324800 3.851408 4.029872 2.785617 1.393201 3.725608 3.917482 7.152665 3.758654 2.425817 0.000000 10.155352 2.094760 1.320912 1.362254 4.588153 4.289159 5.744110 3.490191 4.438038 6.897661 7.450709 4.235847 5.256464 4.333366 8.228979 7.501629 5.906636 5.097770 2.102193 5.844162 8.949863 8.275584 0.000000 1.770073 7.426056 8.371503 8.541925 6.908694 5.445568 5.084773 6.680419 4.559508 4.297991 2.788131 6.178905 3.994426 4.876404 2.394300 2.394896 3.737390 4.674913 7.554525 4.111807 1.390886 1.389433 8.946899 0.000000 7.820549 4.025238 4.655291 6.186026 3.404511 2.153746 1.093568 2.639895 3.508730 2.153327 3.471473 2.641360 4.070605 4.612994 4.112974 4.486382 5.434725 5.856847 5.124827 6.204109 5.436414 5.726184 5.880924 6.101568 0.000000 6.516076 4.048277 5.078186 6.003973 4.410548 2.165954 1.092322 2.697958 2.841907 2.170679 2.746642 3.373169 2.798985 4.182766 2.924169 3.880268 4.105037 5.153597 4.765958 5.126979 4.104282 4.837569 6.089122 4.905137 1.753271 0.000000 9.018303 2.069898 2.618871 4.214960 3.460898 2.197015 2.742438 1.089675 3.481473 4.187229 5.208162 2.672683 4.165989 4.421500 5.831797 5.916392 5.473200 5.671340 3.301620 6.120805 6.947815 7.017622 3.828096 7.452569 2.411397 3.051925 0.000000 7.908078 2.062330 3.297378 3.929652 4.462352 2.165343 2.683959 1.089421 2.787554 4.169444 4.736056 3.391670 2.895713 3.979142 5.031028 5.470023 4.135253 4.955134 2.671220 5.027201 5.937847 6.315057 4.136206 6.499554 2.919219 2.409934 1.773182 0.000000 6.543922 5.291383 5.731688 7.141124 2.993754 2.833809 2.173093 4.240474 3.482203 1.093405 2.147778 2.646754 4.258688 4.039447 3.408643 2.642558 5.290668 5.123175 6.239784 5.665519 4.575169 4.031206 6.809710 4.800508 2.553700 3.070827 4.395386 4.704382 0.000000 6.538255 5.940937 6.619509 7.949801 4.441616 3.526287 2.131092 4.625636 4.257247 1.094328 2.135310 3.880240 4.570980 5.192362 2.733351 3.311693 5.665606 6.185147 6.859633 6.390758 4.089385 4.501278 7.757196 4.790859 2.337241 2.534565 4.679548 4.747999 1.752323 0.000000 5.472636 3.851209 5.109226 5.170221 5.277344 2.730550 2.831254 3.094734 2.159798 3.608182 3.299263 4.145740 1.082889 3.393074 3.187018 3.908564 2.136973 3.863141 3.924469 3.390029 3.694410 4.334843 5.708977 4.215976 3.740625 2.190508 3.990923 2.520972 4.392059 4.292743 0.000000 6.885385 3.557409 3.699775 4.268048 2.794293 2.778576 4.071206 3.737196 2.156241 4.338332 4.413071 2.439914 3.393873 1.083630 5.495385 3.900050 3.863640 2.141977 3.917196 3.390707 6.042095 4.618972 4.091802 5.638395 4.735085 4.698753 4.454449 4.434244 4.007563 5.412786 4.299813 0.000000 4.873763 6.495035 7.549374 8.227944 6.244276 4.369112 3.186513 5.263298 4.401050 2.722929 2.154048 5.362308 3.882511 5.487830 1.085411 3.387958 4.610821 6.031661 6.989432 5.653006 2.140214 3.870988 8.463848 3.375404 3.870928 2.641956 5.684369 4.882321 3.752297 2.596670 3.311888 6.155008 0.000000 4.872116 5.924582 6.411274 7.234746 3.975531 3.714735 3.723657 5.269067 3.291399 2.743761 2.151025 3.645611 3.902884 3.190766 3.387236 1.084144 4.329252 3.708395 6.471530 4.244421 3.871305 2.140026 7.147055 3.374351 4.550273 4.309568 5.833439 5.656825 2.409816 3.606548 4.477998 3.323860 4.289550 0.000000 4.268041 5.387837 6.552547 5.872793 6.875106 4.679083 5.056139 5.144800 3.402279 5.407572 4.499274 5.858623 2.144677 3.864383 4.189842 4.475136 1.084310 3.392153 4.917017 2.154912 3.825189 4.134012 6.738056 3.776620 6.069512 4.549541 6.176227 4.662670 6.052081 6.176971 2.450398 4.947913 4.676798 5.119083 0.000000 5.983869 5.174034 5.517250 5.081490 5.225498 4.709805 5.846999 5.551632 3.401690 5.930705 5.382116 4.810855 3.864737 2.147637 6.141579 4.484093 3.393437 1.084395 4.898453 2.152694 6.132877 4.447550 5.424761 5.330433 6.733079 6.165914 6.483097 5.915267 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5.528659 4.814391 4.152297 6.999701 2.472274 4.954398 4.091898 6.972102 7.392748 5.690955 0.000000 2.871015 7.405297 8.070403 8.289666 6.254894 5.512742 5.572593 6.918498 4.504994 4.690708 3.412946 5.797370 4.480240 4.205334 3.868339 2.156506 4.135760 3.843346 7.555141 3.798661 3.405770 1.082750 8.537724 2.152587 6.568470 5.774339 7.701986 7.048098 4.718305 5.426498 5.126829 4.695412 4.953689 2.470102 4.585446 4.116381 7.331478 4.034295 4.297842 0.000000 11.019737 3.135818 2.101255 2.155150 5.052784 5.197991 6.658401 4.477673 5.360581 7.744757 8.333059 4.919084 6.252754 5.077940 9.186856 8.298691 6.839471 5.779937 3.144056 6.635091 9.907196 9.077656 1.079409 9.832416 6.737501 7.082380 4.693872 5.182321 7.547992 8.606517 6.757234 4.672835 9.455482 7.844655 7.694911 5.937321 4.173837 7.367911 10.667198 9.259287 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;4;5;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41/rA:41nCl0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.1394,-1.3602,-.0242;-3.5087,-.1217,-.7465;-4.4886,.0902,.1734;-4.422,-2.0861,-.4255;-2.3085,2.1616,2.0719;-1.41,1.1655,-.181;-.5235,2.2911,-.8087;-2.6125,.9424,-1.1594;-.6804,-.1679,.0426;.6893,2.7629,.0193;1.8478,1.7917,.0451;-1.929,1.6947,1.0887;.0631,-.7264,-1.0031;-.7785,-.8686,1.2456;2.63,1.5976,-1.0987;2.1317,1.0285,1.1801;.7253,-1.9381,-.8337;-.1217,-2.0881,1.414;-3.4811,-1.4257,-1.0828;.6391,-2.6234,.3788;3.6462,.6461,-1.1284;3.1404,.0675,1.1725;-5.0068,-1.1147,.3295;3.8787,-.1182,.0102;-1.1767,3.1507,-.9828;-.1896,1.9476,-1.7904;-3.1938,1.8586,-1.2601;-2.2059,.6731,-2.1336;.3746,2.9973,1.0398;1.0244,3.7048,-.4257;.148,-.2107,-1.9515;-1.3595,-.4666,2.0673;2.4341,2.1854,-1.9899;1.5389,1.1605,2.0781;1.3165,-2.343,-1.6476;-.2044,-2.6129,2.3594;-2.7738,-1.8312,-1.7891;1.1611,-3.5644,.5122;4.2391,.4963,-2.0223;3.3354,-.5345,2.051;-5.8324,-1.2974,1.0004; 0.4556604 0.1487542 0.1294635 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= 1097 RedAO= T EigKep= 1.01D-06 NBF= 1097 NBsUse= 1092 1.00D-06 EigRej= 8.33D-07 NBFU= 1092 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= 1227 1224 1227 1227 1227 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.79136233046 -1413.85568242010 -0.064320089638 -1413.85565478629 0.000027633807 -1413.85596868003 -0.000313893742 -1413.85600894978 -0.000040269750 -1413.85601435347 -0.000005403686 -1413.85601534208 -0.000000988613 -1413.85601539792 -0.000000055838 -1413.85601540566 -0.000000007739 -1413.85601540609 -0.000000000434 -1413.85601540661 -0.000000000515 -1413.85601540622 0.000000000390 -1413.85601541 12 1.408178887252e+03 -7.588256511381e+03 2.625891970503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.41696 0.41937 0.42361 0.42645 0.43278 0.43356 0.43842 0.44274 0.45094 0.45449 0.45815 0.46017 0.46371 0.46381 0.46911 0.47291 0.48204 0.48751 0.48982 0.49169 0.49458 0.49616 0.49790 0.50367 0.50674 0.50847 0.52077 0.52463 0.52712 0.53162 0.54005 0.54189 0.54446 0.54541 0.54647 0.54999 0.55420 0.55796 0.56029 0.56153 0.56570 0.56643 0.56998 0.57294 0.57602 0.57728 0.58166 0.58275 0.58577 0.58951 0.59133 0.59309 0.59809 0.60057 0.60169 0.60592 0.61327 0.61404 0.61639 0.61843 0.62251 0.62562 0.62734 0.63105 0.63472 0.63890 0.64374 0.64573 0.64947 0.65524 0.65983 0.66238 0.66453 0.66537 0.66906 0.67758 0.68028 0.68669 0.69154 0.69624 0.69815 0.70063 0.70657 0.71241 0.71711 0.71965 0.72149 0.72580 0.73164 0.73485 0.73670 0.74120 0.74459 0.74920 0.75567 0.76092 0.76584 0.76809 0.77261 0.77579 0.77914 0.78238 0.78411 0.78864 0.79529 0.80086 0.80406 0.81128 0.81551 0.81937 0.82759 0.83153 0.83295 0.83545 0.83765 0.84939 0.85219 0.85912 0.86281 0.87037 0.87875 0.88040 0.88285 0.89120 0.89691 0.90099 0.90884 0.91220 0.91826 0.93162 0.93291 0.93589 0.93826 0.94678 0.95449 0.95521 0.96116 0.96326 0.97469 0.97919 0.98848 0.99313 0.99627 1.00500 1.00551 1.00845 1.01633 1.02712 1.03363 1.04034 1.04261 1.04631 1.04791 1.05559 1.06100 1.06909 1.07360 1.07828 1.08136 1.08825 1.09725 1.09795 1.10130 1.10256 1.11138 1.11564 1.11853 1.12458 1.13318 1.13425 1.13727 1.14687 1.15224 1.15694 1.16337 1.16656 1.17086 1.17453 1.17939 1.18492 1.18716 1.18772 1.19264 1.19591 1.20086 1.20670 1.21357 1.21653 1.22065 1.22333 1.22895 1.23097 1.23495 1.23971 1.24699 1.25345 1.25456 1.26092 1.26318 1.26611 1.27047 1.27690 1.27833 1.28400 1.28456 1.29011 1.29145 1.29656 1.30368 1.30564 1.31199 1.31280 1.32147 1.32622 1.32680 1.33313 1.33843 1.34058 1.34484 1.34866 1.35582 1.36025 1.36059 1.36909 1.37106 1.37355 1.37820 1.38833 1.39277 1.39472 1.40051 1.40131 1.40917 1.41616 1.42164 1.42483 1.42690 1.43185 1.43628 1.44023 1.44515 1.44852 1.45309 1.46061 1.46119 1.47072 1.47777 1.48050 1.48959 1.49184 1.49875 1.50617 1.50725 1.51574 1.52635 1.52849 1.53281 1.53710 1.53845 1.54943 1.55189 1.56181 1.56668 1.57268 1.58182 1.58694 1.59497 1.59645 1.60294 1.60616 1.61068 1.61844 1.62433 1.63180 1.64215 1.64893 1.65349 1.66308 1.67008 1.67980 1.68570 1.68630 1.69277 1.70021 1.71041 1.71850 1.72535 1.73531 1.74186 1.74510 1.75072 1.75399 1.76454 1.76708 1.78286 1.79263 1.79844 1.80296 1.81354 1.81644 1.82394 1.84292 1.85297 1.86099 1.86644 1.87432 1.88079 1.88510 1.90182 1.90710 1.90943 1.92000 1.92568 1.93381 1.93896 1.95549 1.96592 1.97337 1.97664 1.98586 1.99338 1.99606 2.01176 2.01454 2.02782 2.03084 2.03217 2.03467 2.04571 2.05252 2.05738 2.05964 2.06508 2.07452 2.08468 2.08908 2.09332 2.09998 2.11084 2.11891 2.12581 2.13513 2.13853 2.15484 2.16182 2.16361 2.17311 2.17944 2.18598 2.19696 2.20820 2.21406 2.21570 2.22045 2.22849 2.23589 2.24209 2.25860 2.27752 2.28449 2.28797 2.30606 2.30830 2.32532 2.33741 2.34866 2.36293 2.37354 2.38487 2.38722 2.39595 2.40086 2.40821 2.42214 2.42716 2.43370 2.44228 2.45183 2.45302 2.47059 2.48071 2.48666 2.49040 2.50130 2.52200 2.52513 2.52864 2.53314 2.54358 2.55355 2.57789 2.58344 2.58753 2.60080 2.61243 2.62831 2.66169 2.66644 2.67775 2.68382 2.70398 2.72222 2.72666 2.73832 2.75400 2.76144 2.76647 2.77268 2.77841 2.78276 2.79523 2.79814 2.81450 2.81929 2.82566 2.83379 2.84808 2.85019 2.85857 2.85923 2.86650 2.87242 2.87810 2.88066 2.88903 2.89538 2.90038 2.90454 2.91151 2.92157 2.92421 2.93110 2.94049 2.94598 2.94773 2.95639 2.95757 2.96407 2.96935 2.97447 2.98362 3.00560 3.01027 3.02320 3.02664 3.03779 3.04116 3.05004 3.05815 3.06487 3.08134 3.09121 3.09602 3.10377 3.11723 3.11892 3.12753 3.13345 3.13691 3.15495 3.16160 3.17051 3.17684 3.18646 3.18882 3.20218 3.20765 3.21481 3.21923 3.22608 3.22703 3.23239 3.23570 3.24420 3.25162 3.25678 3.26404 3.27339 3.28189 3.28665 3.29531 3.30218 3.30573 3.30837 3.32141 3.32457 3.33123 3.34307 3.34393 3.34825 3.35848 3.36207 3.37660 3.37963 3.38404 3.39028 3.39615 3.40132 3.40438 3.41552 3.41628 3.42859 3.44143 3.44865 3.45758 3.46397 3.47152 3.48092 3.49056 3.49536 3.49752 3.51221 3.51918 3.52579 3.53253 3.53602 3.54053 3.55013 3.55662 3.56052 3.57411 3.58052 3.58548 3.59555 3.60512 3.61103 3.62833 3.63191 3.64341 3.64373 3.65055 3.66389 3.66665 3.67472 3.68599 3.68937 3.69202 3.70602 3.71348 3.72188 3.72757 3.73725 3.74312 3.75000 3.76012 3.78360 3.79047 3.79991 3.80653 3.81033 3.81740 3.83507 3.84172 3.84867 3.85476 3.86427 3.87318 3.89069 3.89769 3.90946 3.92599 3.93102 3.93598 3.96088 3.97726 3.98518 4.00736 4.01287 4.01878 4.03893 4.04628 4.05887 4.06978 4.07529 4.08774 4.08951 4.09777 4.09931 4.12767 4.16356 4.17048 4.18584 4.19747 4.19899 4.21115 4.21708 4.21995 4.22165 4.24057 4.24984 4.25345 4.26213 4.26916 4.28480 4.28827 4.29740 4.30543 4.31240 4.31592 4.32696 4.33221 4.34350 4.35490 4.36092 4.36866 4.37968 4.38488 4.39274 4.40106 4.40964 4.41390 4.42004 4.42731 4.43847 4.43977 4.44253 4.45662 4.46914 4.47708 4.48085 4.48840 4.49216 4.49606 4.51950 4.53024 4.53195 4.53752 4.54862 4.55435 4.56553 4.58043 4.58759 4.59543 4.60579 4.61706 4.62819 4.63324 4.64208 4.66132 4.66301 4.66533 4.67030 4.68319 4.70115 4.70467 4.71127 4.71927 4.73780 4.74851 4.75302 4.76747 4.79623 4.81842 4.82825 4.85000 4.85795 4.87057 4.87598 4.89110 4.89426 4.90859 4.91741 4.94719 4.95357 4.96517 4.99449 5.01250 5.02485 5.03619 5.04490 5.09968 5.11659 5.13917 5.17032 5.19962 5.20265 5.22309 5.23753 5.27012 5.28232 5.29288 5.33123 5.36252 5.37365 5.38525 5.40236 5.43408 5.44765 5.46324 5.50955 5.52966 5.62301 5.73205 5.75257 5.80055 5.81667 5.81963 5.84730 5.85567 5.86398 5.87904 5.89936 5.90142 5.91744 5.96354 5.97100 5.98601 6.01975 6.03198 6.08112 6.17789 6.19687 6.21812 6.23422 6.34014 6.42265 6.59576 6.65808 6.68272 7.10613 7.12691 7.13716 7.14797 7.15677 7.16272 7.17878 7.18413 7.19430 7.20479 7.21855 7.22965 7.24328 7.25456 7.27587 7.29242 7.30674 7.31458 7.32429 7.33066 7.34147 7.35577 7.36660 7.37471 7.38485 7.39727 7.40522 7.42003 7.43242 7.44266 7.44746 7.45601 7.46842 7.47141 7.47882 7.48589 7.49556 7.51770 7.52930 7.54645 7.55522 7.56938 7.58430 7.61299 7.63804 7.64406 7.64967 7.66468 7.68443 7.69084 7.70398 7.75810 7.79752 7.81696 7.86643 7.86833 7.87620 7.88691 7.89108 7.90799 7.92978 7.93506 7.95866 7.96676 7.98340 7.98708 7.99301 8.00699 8.01550 8.03002 8.03530 8.09869 8.11670 8.16367 8.20832 8.25449 8.27900 8.30026 8.31060 8.32950 8.34780 8.35967 8.40122 8.41120 8.44607 8.47033 8.47686 8.51826 8.54843 8.72719 8.83814 8.89610 8.99270 9.37798 9.39676 10.05731 10.19257 10.22578 10.24175 10.44588 10.49857 10.53521 10.55891 10.58214 10.67405 10.71289 10.79410 10.91098 10.91856 10.92115 10.98401 11.09224 11.22409 11.27910 11.48921 12.29519 24.02119 24.09696 24.39859 24.47412 24.50599 24.66217 24.96972 24.97390 24.97529 24.98881 24.99871 25.14780 25.33295 25.37576 25.38458 25.41417 25.41770 25.79537 25.81099 26.13652 27.07197 28.22983 36.18404 36.22194 36.33248 37.05101 216.07659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 Cl N N N N C C 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 H H H H H -0.644861 -0.174114 -0.672261 -0.924752 -1.321942 -0.388326 0.133658 0.159759 2.256921 -0.548847 1.178198 0.937082 -0.392385 -0.676993 -0.464468 -0.326422 -0.520697 -0.489858 0.360656 -0.386665 -0.954258 -1.043967 0.490828 1.575147 0.172831 0.164926 0.188792 0.182363 0.161935 0.164641 0.134268 0.171245 0.147096 0.142600 0.145517 0.154479 0.240789 0.152670 0.161997 0.154195 0.198223 -0.00000 2.9712 1.9102 -6.1720 7.1113 -187.1363 -152.1472 -139.8986 -1.1272 8.1276 -15.8511 -27.4089 7.5802 19.8287 -1.1272 8.1276 -15.8511 14.6609 15.5353 -36.2153 56.1430 25.4735 -26.2350 23.6628 -25.3972 -25.6488 31.2103 -8742.2050 -2377.0037 -1004.1993 -40.8164 -117.6106 -163.6505 -108.8720 62.4933 -83.2681 -1969.0696 -1458.1298 -577.2191 -163.3171 33.3121 54.3289 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-145 PAULAPLA 2021-07-13T00:00:00.000 0 Single Point fenbuconazole CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8560154 RMSD=4.696e-09 Dipole=1.002079,0.3003428,2.5948801 Quadrupole=-19.3905905,-1.7367079,21.1272984,-0.1428987,-9.2654511,-3.1175929 PG=C01 [X(C19H17Cl1N4)] 0 5.240246895 0.8058386455 -0.0822819225 0 -3.5097043117 0.7255935732 0.4447034979 0 -4.4762385758 0.211767001 -0.3634053844 0 -4.196288191 2.4160722898 -0.7665163778 0 -2.4700873962 -2.6547293426 -1.0009517254 0 -1.5437118619 -0.8464395058 0.6564992344 0 -0.8039144248 -1.6496322561 1.7765567647 0 -2.7465719002 -0.1178460314 1.3460083363 0 -0.6685882238 0.1877189467 -0.0679186159 0 0.3776867955 -2.5352876839 1.3309689791 0 1.6337512976 -1.773228306 0.9740982818 0 -2.0748721604 -1.8357636216 -0.2924861625 0 0.0960979546 1.0862572346 0.684564134 0 -0.6518479674 0.2931407106 -1.4594672861 0 2.3946295372 -1.1605819153 1.9758379652 0 2.0346037455 -1.6132859633 -0.3544236633 0 0.8895236987 2.0409841701 0.0565649384 0 0.1369655876 1.2556844376 -2.0903627863 0 -3.353444856 2.0374822625 0.1820605673 0 0.9166897169 2.1273823879 -1.3359235147 0 3.5054593896 -0.3800362823 1.6665879727 0 3.139730508 -0.8333776562 -0.6882608729 0 -4.8569395457 1.2631497095 -1.0665902609 0 3.8554623659 -0.2165119601 0.3304282384 0 -1.5507998339 -2.2881262208 2.2565334908 0 -0.4671797904 -0.9379854732 2.5337462196 0 -3.4256687175 -0.8451549066 1.7901272183 0 -2.3453932229 0.5182077901 2.1342524713 0 0.0730201414 -3.1680539701 0.4929238135 0 0.5952636223 -3.209402611 2.165104726 0 0.094374838 1.035320441 1.766252842 0 -1.2455049767 -0.3802457436 -2.0664074944 0 2.1080108453 -1.2780601398 3.0161095131 0 1.4606097754 -2.0778548544 -1.1481958854 0 1.4938823243 2.7126108244 0.6560609292 0 0.1418574939 1.3158439801 -3.1730764708 0 -2.6301606707 2.6527436577 0.693585572 0 1.5406013502 2.8673599726 -1.824757842 0 4.0816237895 0.0986332855 2.4489200354 0 3.4266051288 -0.6975045989 -1.7234363576 0 -5.635939932 1.1990733533 -1.8110204952