Gaussian 16 GINC-CIBELES2-324 VALENTIN Optimization Imidacloprid/ CONF1 octanol EM64L-G16RevC.01 19-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 27 27 66 66 442 (5D, 7F) 6-311+G(d,p) 75 75 C1[X(C9H10ClN5O2)] C1[X(C9H10ClN5O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 245.58159999999987 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7384,-.8401,-.7546;-3.0754,-2.739,.522;-3.7826,-1.4096,-.9927;-1.3568,1.3521,.5561;-2.7062,.9895,-1.1286;-2.2602,-.7494,.5162;3.1177,.929,.2452;-3.0762,-1.6499,-.0195;-1.186,2.5169,-.2985;-2.3811,2.4001,-1.2404;-.3937,1.03,1.5879;-2.1633,.4552,-.0373;.8968,.4925,1.0307;1.0578,-.855,.7154;1.9694,1.3348,.7782;2.247,-1.2922,.1632;3.2327,-.3406,-.052;-.2365,2.4638,-.8397;-1.198,3.4352,.2863;-3.222,3.0153,-.913;-2.1342,2.6664,-2.2658;-.843,.3162,2.2759;-.2077,1.9444,2.1528;-3.4846,.559,-1.5994;.2583,-1.5609,.8997;1.9054,2.3904,1.0217;2.4007,-2.3317,-.0893; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/valentin/opt-b3lyp-pople.com-5097129/Gau-29021.inp" -scrdir="/temporal/valentin/opt-b3lyp-pople.com-5097129/" chk=/home/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CONF1/ #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 Imidacloprid/ CONF1 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 8 8 9 11 12 10 12 24 8 12 15 17 10 18 19 20 21 13 22 23 14 15 16 25 26 17 27 1.735 1.2163 1.2263 1.4548 1.4478 1.3442 1.4519 1.3308 1.0064 1.3281 1.3293 1.3295 1.309 1.5262 1.0942 1.0887 1.0921 1.0878 1.5049 1.0884 1.0908 1.3932 1.387 1.3821 1.0824 1.0852 1.3869 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 10 10 12 8 15 2 2 3 4 4 4 10 10 18 5 5 5 9 9 20 4 4 4 13 13 22 4 4 5 11 11 14 13 13 16 7 7 13 14 14 17 1 1 7 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 12 24 24 12 17 3 6 6 10 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 5 6 6 14 15 15 16 25 25 13 26 26 17 27 27 7 16 16 121.2432 110.2058 124.4222 111.2144 123.5578 121.8278 119.4255 117.577 121.9479 115.2853 122.7667 102.0798 110.7083 111.0109 111.7489 112.794 108.432 101.6641 110.5984 111.1769 112.0116 112.6595 108.6318 112.7099 108.7732 107.2196 110.719 110.1738 107.0247 109.8089 117.6826 132.4963 121.8939 120.9072 117.1795 119.7224 120.4532 119.8244 123.7518 115.9626 120.2847 117.1624 121.3291 121.5085 116.5773 118.8232 124.5985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 12 12 12 24 24 24 10 10 24 24 12 12 8 8 17 17 15 15 4 4 4 18 18 18 19 19 19 4 4 22 22 23 23 11 11 15 15 11 11 14 14 13 13 25 25 14 14 27 27 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 8 8 12 12 15 15 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 10 18 19 10 18 19 13 22 23 13 22 23 5 6 5 6 9 20 21 9 20 21 4 6 4 6 2 3 4 5 13 26 1 16 5 20 21 5 20 21 5 20 21 14 15 14 15 14 15 16 25 16 25 7 26 7 26 17 27 17 27 1 7 1 7 -179.8778 177.4875 58.409 -62.0743 19.3919 -99.6865 139.8301 -72.8577 163.9587 48.5487 82.0284 -41.1552 -156.5652 -8.9131 169.9796 -166.1661 12.7267 18.0619 -101.0438 138.1839 177.5063 58.4007 -62.3717 -6.6284 174.7015 -166.4846 14.8452 177.8147 -2.0706 178.0952 -3.3177 -0.1424 179.528 179.6606 -0.7139 -21.3744 96.7204 -140.4461 96.9661 -144.9391 -22.1056 -140.5614 -22.4666 100.3669 -84.6354 93.7157 37.4576 -144.1913 155.6516 -25.9972 177.7889 -2.2018 -0.6208 179.3885 -177.6338 2.7094 0.7926 -178.8643 -0.1256 179.8645 179.8652 -0.1447 -179.5369 0.8454 0.4731 -179.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 459 A 442 A 709 459 1305.5516209819 27 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= 442 RedAO= T EigKep= 2.75D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 Berny optimization. local minimum Step number 12 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00387 0.00876 0.01345 0.01542 0.01601 0.01890 0.02143 0.02237 0.02258 0.02296 0.02323 0.02377 0.02448 0.02525 0.02648 0.02665 0.04480 0.04661 0.04826 0.05666 0.05880 0.06520 0.06691 0.08091 0.08206 0.08356 0.10079 0.10351 0.13408 0.13707 0.15969 0.16011 0.16111 0.19653 0.21559 0.22116 0.22568 0.22826 0.23521 0.23781 0.24971 0.25251 0.25875 0.26073 0.28511 0.29635 0.31049 0.32938 0.34408 0.34607 0.34696 0.34857 0.34986 0.35112 0.35235 0.35405 0.35866 0.35914 0.36515 0.39068 0.43559 0.45480 0.46412 0.47209 0.48538 0.50367 0.52856 0.56366 0.58877 0.59374 0.63330 0.83457 0.92217 0.97042 -3.72481135e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 3.34864 2.34393 2.36458 2.78268 2.76755 2.55559 2.77570 2.53450 1.90876 2.53731 2.54257 2.53689 2.48704 2.89870 2.06978 2.05861 2.06701 2.05700 2.86005 2.05759 2.06221 2.64494 2.63141 2.62336 2.04799 2.05180 2.63294 2.04420 2.11293 1.91383 2.17583 1.93104 2.17084 2.09787 2.07379 2.04418 2.11597 2.01654 2.15068 1.78083 1.91673 1.93020 1.95169 1.97515 1.90615 1.77030 1.91950 1.93771 1.95125 1.97190 1.90964 1.96808 1.88684 1.86620 1.93081 1.92394 1.88492 1.92456 2.06197 2.29631 2.12332 2.10902 2.05053 2.08875 2.09814 2.09629 2.15767 2.02324 2.10226 2.04183 2.12446 2.11689 2.02957 2.07022 2.18339 3.14078 3.09861 1.02616 -1.07880 0.35920 -1.71325 2.46497 -1.22407 2.91888 0.89325 1.45279 -0.68745 -2.71308 -0.15220 2.96418 -2.87389 0.24249 0.35272 -1.71489 2.45226 3.06441 0.99680 -1.11924 -0.14143 3.02989 -2.87370 0.29762 3.10330 -0.03906 3.08014 -0.09307 -0.00042 3.13587 3.14050 -0.00409 -0.40705 1.63758 -2.48226 1.64043 -2.59813 -0.43479 -2.48123 -0.43660 1.72675 -1.41590 1.69797 0.69952 -2.46980 2.78310 -0.38623 3.11206 -0.02870 -0.00269 3.13973 -3.11128 0.03585 0.00371 -3.13235 -0.00123 3.13737 3.13954 -0.00505 -3.13973 0.00492 0.00484 -3.13369 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00006 0.00003 0.00000 -0.00002 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -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 0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00003 0.00005 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 0.00003 0.00003 0.00006 -0.00000 -0.00001 -0.00006 -0.00003 -0.00002 0.00003 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00005 0.00014 0.00012 0.00011 -0.00016 -0.00018 -0.00019 0.00007 0.00012 0.00009 0.00041 0.00045 0.00042 0.00010 -0.00000 -0.00021 -0.00030 -0.00011 -0.00014 -0.00014 -0.00031 -0.00033 -0.00033 0.00001 0.00013 0.00018 0.00029 -0.00022 -0.00027 -0.00018 -0.00030 -0.00000 0.00001 0.00004 -0.00000 0.00016 0.00018 0.00018 0.00017 0.00019 0.00020 0.00018 0.00020 0.00020 0.00008 0.00008 0.00003 0.00004 0.00006 0.00006 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00000 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00012 0.00004 0.00001 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00003 0.00001 0.00002 -0.00000 -0.00003 0.00000 0.00006 0.00003 -0.00008 0.00009 -0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00004 0.00002 -0.00003 0.00001 -0.00000 0.00007 0.00008 0.00009 -0.00006 -0.00005 -0.00004 -0.00028 -0.00027 -0.00025 -0.00014 -0.00012 -0.00011 0.00005 -0.00001 -0.00008 -0.00015 -0.00002 -0.00004 -0.00002 -0.00008 -0.00010 -0.00008 -0.00002 0.00006 0.00005 0.00012 0.00003 0.00002 0.00001 -0.00007 0.00000 -0.00006 -0.00013 0.00004 0.00005 0.00006 0.00003 0.00004 0.00006 0.00002 0.00002 0.00003 -0.00000 -0.00019 -0.00023 -0.00021 -0.00025 -0.00021 -0.00025 -0.00001 -0.00002 0.00003 0.00002 0.00000 0.00007 -0.00004 0.00003 0.00000 0.00001 0.00001 0.00002 0.00013 -0.00004 0.00012 -0.00005 0.00013 -0.00002 -0.00003 -0.00001 -0.00001 -0.00010 0.00001 -0.00002 0.00001 -0.00009 0.00009 0.00001 -0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00002 -0.00001 0.00005 0.00004 0.00008 -0.00001 -0.00003 -0.00006 0.00003 0.00001 -0.00005 0.00006 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00002 -0.00003 -0.00002 -0.00005 -0.00002 0.00003 -0.00001 0.00004 0.00001 0.00004 0.00002 -0.00006 -0.00003 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 -0.00004 0.00004 -0.00005 0.00021 0.00019 0.00020 -0.00022 -0.00023 -0.00022 -0.00021 -0.00015 -0.00017 0.00027 0.00033 0.00032 0.00015 -0.00001 -0.00029 -0.00045 -0.00013 -0.00017 -0.00016 -0.00039 -0.00043 -0.00041 -0.00001 0.00018 0.00023 0.00042 -0.00020 -0.00025 -0.00017 -0.00037 0.00000 -0.00005 -0.00008 0.00004 0.00021 0.00024 0.00021 0.00022 0.00025 0.00022 0.00020 0.00023 0.00020 -0.00011 -0.00015 -0.00018 -0.00021 -0.00015 -0.00019 -0.00001 -0.00001 0.00003 0.00003 0.00001 0.00006 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00001 0.00008 -0.00004 0.00008 -0.00005 3.34877 2.34390 2.36454 2.78267 2.76754 2.55549 2.77571 2.53448 1.90876 2.53723 2.54266 2.53690 2.48700 2.89873 2.06977 2.05861 2.06700 2.05700 2.86004 2.05758 2.06221 2.64493 2.63141 2.62338 2.04799 2.05180 2.63292 2.04419 2.11298 1.91387 2.17591 1.93103 2.17081 2.09781 2.07381 2.04418 2.11592 2.01660 2.15067 1.78084 1.91673 1.93021 1.95170 1.97514 1.90613 1.77032 1.91951 1.93771 1.95127 1.97187 1.90963 1.96804 1.88682 1.86623 1.93080 1.92398 1.88492 1.92460 2.06199 2.29624 2.12329 2.10903 2.05054 2.08875 2.09814 2.09629 2.15765 2.02325 2.10227 2.04180 2.12446 2.11692 2.02957 2.07018 2.18343 3.14072 3.09882 1.02635 -1.07860 0.35898 -1.71348 2.46475 -1.22428 2.91872 0.89308 1.45306 -0.68712 -2.71276 -0.15205 2.96417 -2.87418 0.24204 0.35259 -1.71506 2.45210 3.06402 0.99637 -1.11965 -0.14143 3.03007 -2.87347 0.29803 3.10310 -0.03931 3.07997 -0.09344 -0.00042 3.13582 3.14042 -0.00405 -0.40684 1.63782 -2.48205 1.64064 -2.59788 -0.43457 -2.48103 -0.43637 1.72694 -1.41600 1.69782 0.69935 -2.47002 2.78295 -0.38641 3.11205 -0.02871 -0.00266 3.13976 -3.11127 0.03590 0.00367 -3.13234 -0.00122 3.13738 3.13954 -0.00504 -3.13965 0.00488 0.00492 -3.13374 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.001279 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.862478e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 8 8 9 11 12 10 12 24 8 12 15 17 10 18 19 20 21 13 22 23 14 15 16 25 26 17 27 1.772 1.2404 1.2513 1.4725 1.4645 1.3524 1.4688 1.3412 1.0101 1.3427 1.3455 1.3425 1.3161 1.5339 1.0953 1.0894 1.0938 1.0885 1.5135 1.0888 1.0913 1.3996 1.3925 1.3882 1.0837 1.0858 1.3933 1.0817 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 11 10 10 12 8 15 2 2 3 4 4 4 10 10 18 5 5 5 9 9 20 4 4 4 13 13 22 4 4 5 11 11 14 13 13 16 7 7 13 14 14 17 1 1 7 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 12 24 24 12 17 3 6 6 10 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 5 6 6 14 15 15 16 25 25 13 26 26 17 27 27 7 16 16 121.062 109.6545 124.6659 110.6406 124.3801 120.1989 118.8192 117.1227 121.236 115.5393 123.2247 102.0338 109.8207 110.5926 111.8238 113.1679 109.2141 101.4307 109.979 111.0225 111.7984 112.9817 109.4145 112.7629 108.1081 106.9253 110.6271 110.2334 107.9977 110.2689 118.1423 131.5687 121.6574 120.8377 117.4868 119.6766 120.2146 120.1088 123.6256 115.9231 120.4506 116.9883 121.7225 121.289 116.2857 118.6148 125.0992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 6 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 12 12 12 24 24 24 10 10 24 24 12 12 8 8 17 17 15 15 4 4 4 18 18 18 19 19 19 4 4 22 22 23 23 11 11 15 15 11 11 14 14 13 13 25 25 14 14 27 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 8 8 12 12 15 15 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 2 10 18 19 10 18 19 13 22 23 13 22 23 5 6 5 6 9 20 21 9 20 21 4 6 4 6 2 3 4 5 13 26 1 16 5 20 21 5 20 21 5 20 21 14 15 14 15 14 15 16 25 16 25 7 26 7 26 17 27 17 27 1 7 1 179.9534 177.5373 58.7946 -61.8109 20.5808 -98.1619 141.2326 -70.1343 167.2393 51.1795 83.2385 -39.388 -155.4478 -8.7202 169.8351 -164.6616 13.8937 20.2093 -98.256 140.504 175.5777 57.1124 -64.1276 -8.1032 173.5996 -164.6507 17.0521 177.8059 -2.2382 176.4791 -5.3324 -0.0243 179.6719 179.9374 -0.2342 -23.322 93.8266 -142.2229 93.9895 -148.8618 -24.9114 -142.1638 -25.0152 98.9353 -81.1248 97.2863 40.0797 -141.5092 159.4597 -22.1292 178.308 -1.6445 -0.1541 179.8934 -178.2631 2.0539 0.2123 -179.4707 -0.0705 179.7579 179.8821 -0.2895 -179.8934 0.2819 0.2774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0265885177 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.7384,-.8401,-.7546;-3.0754,-2.739,.522;-3.7826,-1.4096,-.9927;-1.3569,1.3521,.5561;-2.7063,.9895,-1.1286;-2.2602,-.7494,.5162;3.1177,.929,.2452;-3.0762,-1.6499,-.0195;-1.186,2.5169,-.2985;-2.3811,2.4001,-1.2404;-.3937,1.03,1.5879;-2.1633,.4552,-.0373;.8968,.4925,1.0307;1.0578,-.855,.7154;1.9694,1.3348,.7782;2.247,-1.2922,.1632;3.2327,-.3406,-.052;-.2365,2.4638,-.8397;-1.198,3.4352,.2863;-3.2219,3.0153,-.913;-2.1342,2.6664,-2.2658;-.843,.3162,2.2759;-.2077,1.9444,2.1528;-3.4846,.559,-1.5994;.2583,-1.5609,.8997;1.9054,2.3904,1.0217;2.4007,-2.3317,-.0893; 0.000000 8.141935 0.000000 8.543366 2.135788 0.000000 6.608786 4.437543 3.988732 0.000000 7.675325 4.094228 2.633051 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0.7212960 0.2172654 0.1875016 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= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. 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= 442 RedAO= T EigKep= 2.89D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 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= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. 1 -3.91916912e-01 3.87199009e+00 8.64212048e-03 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 17 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.013876144 -0.004519296 -0.006469360 -0.001366770 -0.031850880 0.014323830 -0.019121870 0.005679109 -0.025774255 0.000378076 0.002481346 0.004905588 -0.006425144 -0.003400363 -0.009992861 0.008716265 0.000521141 0.010784268 0.008480369 0.007626570 -0.002046846 0.008538149 0.012089750 0.004373335 0.003111404 0.008632294 -0.002361148 -0.000317812 0.008353930 -0.004626337 0.002647054 0.000173796 0.008964417 0.000067124 0.002015625 0.000902494 -0.000593111 -0.000522215 0.001318949 -0.004037037 -0.003759796 0.000925256 -0.004953713 0.007344575 0.003267754 -0.000971743 -0.005434128 -0.000883038 -0.005744267 -0.002890755 0.002111636 0.001087655 -0.001217892 -0.000314703 0.000096511 0.000614788 0.001059671 -0.001411756 0.000207311 0.001190557 0.000148702 0.000079090 -0.001130373 -0.000474899 -0.000913450 -0.000467571 0.000321714 0.001174009 -0.000157165 -0.001396737 -0.002509360 -0.000016737 -0.000964271 -0.000080296 0.000181371 -0.000293576 0.000847115 0.000244661 0.000603541 -0.000742019 -0.000313392 0.031850880 0.006833796 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1233.56967597234 -1233.56968073051 -0.000004758164 -1233.56968067684 0.000000053667 -1233.56968081812 -0.000000141284 -1233.56968082360 -0.000000005477 -1233.56968082548 -0.000000001874 -1233.56968082554 -0.000000000065 -1233.56968082565 -0.000000000111 -1233.56968082573 -0.000000000074 -1233.56968083 9 1.229460147403e+03 -5.481956204574e+03 1.726639271303e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295453 LenY= 4246084313 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) PT39870.800S 2023-05-19T23:52:41.000 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 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.433299 -0.175873 -0.140456 0.131211 -0.361992 -0.083320 -0.009951 -0.252773 -0.218524 -0.281142 -1.141350 0.185186 1.167652 -0.401766 -0.390210 -0.039729 -0.558372 0.203912 0.198215 0.196878 0.198575 0.222325 0.211350 0.360328 0.194979 0.166048 0.185500 -0.00000 -101.56010 -19.15207 -19.14813 -14.57211 -14.36817 -14.36064 -14.35108 -14.33491 -10.31431 -10.27760 -10.22445 -10.22396 -10.22289 -10.22151 -10.20312 -10.20222 -10.19984 -9.47485 -7.23921 -7.22993 -7.22932 -1.23776 -1.05428 -1.04330 -0.98174 -0.95339 -0.92747 -0.86448 -0.83119 -0.78887 -0.78137 -0.72549 -0.68882 -0.65743 -0.65227 -0.63207 -0.59416 -0.56911 -0.55046 -0.53312 -0.52798 -0.52166 -0.51322 -0.49742 -0.49295 -0.47769 -0.45332 -0.44632 -0.43320 -0.42165 -0.41385 -0.40787 -0.40550 -0.39290 -0.37711 -0.35539 -0.34730 -0.32784 -0.32623 -0.31942 -0.30668 -0.29280 -0.28470 -0.27999 -0.26880 -0.25695 -0.07895 -0.05032 -0.03775 0.00088 0.00667 0.01222 0.01862 0.02143 0.02631 0.03711 0.03942 0.04473 0.04644 0.05347 0.06050 0.06773 0.07265 0.07541 0.07810 0.08588 0.09071 0.09245 0.09780 0.10213 0.10738 0.11075 0.11503 0.12119 0.12591 0.12847 0.13125 0.13701 0.13719 0.14515 0.14753 0.14967 0.15418 0.15943 0.16209 0.16639 0.16867 0.17424 0.17659 0.18098 0.18667 0.18931 0.19498 0.19862 0.20252 0.20581 0.20852 0.21150 0.21551 0.21823 0.22432 0.23048 0.23192 0.23433 0.23744 0.24087 0.24462 0.24700 0.25254 0.25746 0.26080 0.26380 0.27056 0.27248 0.28192 0.28322 0.28827 0.29152 0.29491 0.29847 0.30147 0.30631 0.31380 0.31600 0.31881 0.32169 0.32656 0.32741 0.33319 0.33574 0.33833 0.34930 0.35740 0.36180 0.37068 0.37405 0.38036 0.38966 0.39511 0.40530 0.42259 0.43583 0.44276 0.44719 0.46164 0.46368 0.48236 0.48630 0.49472 0.50311 0.52104 0.53010 0.53419 0.54236 0.55539 0.57427 0.58170 0.58900 0.60013 0.60543 0.60733 0.62465 0.63945 0.64053 0.65254 0.65479 0.66570 0.67243 0.68327 0.68528 0.69059 0.69975 0.70584 0.71319 0.72518 0.72657 0.73294 0.74009 0.75237 0.76113 0.76830 0.78967 0.79640 0.80319 0.83202 0.83505 0.84834 0.85172 0.85634 0.86741 0.86834 0.87241 0.87717 0.88762 0.89831 0.90271 0.91336 0.92141 0.93273 0.93880 0.94524 0.95293 0.95726 0.96543 0.96937 0.97640 0.99300 1.00126 1.01464 1.03604 1.03811 1.06281 1.07806 1.08231 1.08727 1.09550 1.10606 1.12484 1.13791 1.14401 1.15444 1.16316 1.18748 1.19841 1.20730 1.21210 1.22666 1.24965 1.26191 1.26913 1.28134 1.28902 1.31353 1.35925 1.37141 1.43069 1.43962 1.45963 1.47248 1.49886 1.50694 1.51477 1.52130 1.53060 1.55163 1.55925 1.56927 1.57531 1.58902 1.59578 1.61337 1.61940 1.63147 1.63980 1.65542 1.66871 1.67740 1.68544 1.68889 1.70752 1.71380 1.71953 1.72492 1.74264 1.75108 1.77861 1.78608 1.79423 1.80496 1.81293 1.83789 1.85651 1.87421 1.87654 1.90106 1.90598 1.92861 1.93696 1.96250 1.96717 1.98905 1.99613 2.04348 2.07199 2.08889 2.09745 2.11128 2.12044 2.13779 2.14020 2.16527 2.17309 2.19616 2.21653 2.23399 2.25193 2.27089 2.28500 2.29943 2.31214 2.33648 2.35249 2.38316 2.40105 2.40470 2.42370 2.44143 2.46146 2.47767 2.47980 2.50762 2.53648 2.54684 2.55784 2.56798 2.58762 2.59707 2.62204 2.64051 2.66988 2.68558 2.69276 2.71080 2.72462 2.73974 2.74475 2.76052 2.77668 2.78348 2.79230 2.79998 2.81308 2.82299 2.82476 2.84917 2.85709 2.86879 2.87777 2.89305 2.90234 2.91482 2.92367 2.93810 2.95304 2.96229 2.97592 2.99390 3.02073 3.05514 3.06534 3.07670 3.11348 3.12704 3.15045 3.21833 3.25993 3.30277 3.33118 3.34895 3.39232 3.46677 3.48092 3.50075 3.50908 3.55213 3.57334 3.61130 3.63188 3.65137 3.70944 3.71250 3.77701 3.78044 3.79911 3.84955 3.88061 3.93449 3.93815 3.97102 3.99872 4.03268 4.07102 4.10412 4.23246 4.29920 4.39493 4.42692 4.47362 4.50128 4.73092 4.87109 4.93292 4.98859 5.03082 5.04428 5.14100 5.17981 5.20495 5.22600 5.86571 6.20298 9.77351 23.64133 23.83238 23.84638 23.86926 23.88982 23.90686 23.97991 24.06794 24.12732 25.81944 26.03060 26.55754 35.32292 35.47629 35.63810 35.64587 35.66801 49.88849 49.97722 215.76512 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 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.427733 -0.183157 -0.151933 0.139748 -0.340327 -0.098171 -0.001495 -0.217145 -0.204257 -0.297339 -1.144976 0.140596 1.178693 -0.410961 -0.401863 -0.043126 -0.557057 0.207422 0.201023 0.200155 0.201802 0.226839 0.212136 0.356190 0.201412 0.169660 0.188400 -0.00000 -2.01562407e-01 3.98117294e+00 -2.72801530e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5123 10.1191 -0.0693 10.1323 -144.4964 -105.3191 -102.5387 -34.5080 6.3456 0.5463 -27.0450 12.1323 14.9127 -34.5080 6.3456 0.5463 -62.2866 73.9843 -5.8678 30.5084 79.3127 -5.5695 -11.7410 16.0415 -11.2494 12.1306 -5915.8920 -1468.9826 -520.5082 -388.7275 11.2266 -218.6640 21.9953 15.8598 -6.2235 -1276.7950 -965.0278 -319.7316 -37.3616 35.0961 -25.2671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1233.5696808 6.054E-9 1.669E-5 -20.746021,9.4503539,11.2956671,-25.2470723,4.8843538,-0.1424354 C01 [X(C9H10Cl1N5O2)] -0.1664017 3.9792923 -0.1692711 0.000016818 -0.000016492 -0.000010913 -0.000013015 0.000010115 -0.000001359 0.000001942 -0.000007448 0.000021288 0.000002730 -0.000021721 -0.000022141 0.000008225 -0.000014539 -0.000003826 -0.000049556 -0.000058127 -0.000031550 -0.000002567 -0.000035582 -0.000010723 0.000045803 0.000029391 0.000036712 -0.000004450 -0.000002122 0.000005686 -0.000001143 -0.000008377 -0.000003206 -0.000002603 0.000009075 -0.000002039 0.000014473 0.000059680 0.000015216 -0.000002498 0.000003000 0.000002591 -0.000005246 0.000000786 0.000004099 -0.000000827 0.000009398 -0.000006682 0.000006416 -0.000013356 -0.000004258 -0.000013341 0.000037408 0.000021361 0.000002756 -0.000000401 -0.000005849 0.000005627 0.000002536 -0.000007726 -0.000000450 0.000003090 -0.000008800 0.000000899 -0.000001290 -0.000005146 -0.000000221 0.000007727 0.000000259 0.000002789 0.000004866 0.000001880 -0.000006631 0.000004358 0.000005565 -0.000001797 0.000000672 0.000005337 0.000001984 0.000000318 -0.000003264 -0.000006120 -0.000002964 0.000007488 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.8094,-.7155;-3.2151,-2.7528,.5728;-3.9035,-1.382,-.9637;-1.3612,1.3473,.5597;-2.711,.9592,-1.1467;-2.3106,-.7632,.5494;3.1823,.9537,.3319;-3.1757,-1.6431,.0201;-1.1681,2.4984,-.3381;-2.3826,2.3857,-1.2683;-.382,1.0286,1.601;-2.1817,.4461,-.0263;.9216,.5045,1.0385;1.0699,-.8324,.6513;2.0123,1.3509,.8569;2.273,-1.2611,.1075;3.2824,-.3096,-.0236;-.2252,2.3893,-.8845;-1.148,3.4279,.2297;-3.2213,2.9936,-.9168;-2.1535,2.6471,-2.2998;-.8296,.2998,2.2748;-.2077,1.9466,2.1649;-3.5113,.5194,-1.5783;.2497,-1.53,.7745;1.953,2.3951,1.1484;2.425,-2.2872,-.1993; Gaussian 16 GINC-CIBELES2-324 VALENTIN Optimization Imidacloprid/ CONF1 octanol EM64L-G16RevC.01 75 C1[X(C9H10ClN5O2)] 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 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.8094,-.7155;-3.2151,-2.7528,.5728;-3.9035,-1.382,-.9637;-1.3612,1.3473,.5597;-2.711,.9592,-1.1467;-2.3106,-.7632,.5494;3.1823,.9537,.3319;-3.1757,-1.6431,.0201;-1.1681,2.4984,-.3381;-2.3826,2.3857,-1.2683;-.382,1.0286,1.601;-2.1817,.4461,-.0263;.9216,.5045,1.0385;1.0699,-.8324,.6513;2.0123,1.3509,.8569;2.273,-1.2611,.1075;3.2824,-.3096,-.0236;-.2252,2.3893,-.8845;-1.148,3.4279,.2297;-3.2213,2.9936,-.9168;-2.1535,2.6471,-2.2998;-.8296,.2998,2.2748;-.2077,1.9466,2.1649;-3.5113,.5194,-1.5783;.2497,-1.53,.7745;1.953,2.3951,1.1484;2.425,-2.2872,-.1993; Optimization Imidacloprid/ CONF1 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 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 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/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CONF1/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 1 2 3 4 4 4 5 5 5 6 6 7 7 9 9 9 10 10 11 11 11 13 13 14 14 15 16 16 17 8 8 9 11 12 10 12 24 8 12 15 17 10 18 19 20 21 13 22 23 14 15 16 25 26 17 27 1.772 1.2404 1.2513 1.4725 1.4645 1.3524 1.4688 1.3412 1.0101 1.3427 1.3455 1.3425 1.3161 1.5339 1.0953 1.0894 1.0938 1.0885 1.5135 1.0888 1.0913 1.3996 1.3925 1.3882 1.0837 1.0858 1.3933 1.0817 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 11 10 10 12 8 15 2 2 3 4 4 4 10 10 18 5 5 5 9 9 20 4 4 4 13 13 22 4 4 5 11 11 14 13 13 16 7 7 13 14 14 17 1 1 7 4 4 4 5 5 5 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 11 12 12 12 24 24 12 17 3 6 6 10 18 19 18 19 19 9 20 21 20 21 21 13 22 23 22 23 23 5 6 6 14 15 15 16 25 25 13 26 26 17 27 27 7 16 16 121.062 109.6545 124.6659 110.6406 124.3801 120.1989 118.8192 117.1227 121.236 115.5393 123.2247 102.0338 109.8207 110.5926 111.8238 113.1679 109.2141 101.4307 109.979 111.0225 111.7984 112.9817 109.4145 112.7629 108.1081 106.9253 110.6271 110.2334 107.9977 110.2689 118.1423 131.5687 121.6574 120.8377 117.4868 119.6766 120.2146 120.1088 123.6256 115.9231 120.4506 116.9883 121.7225 121.289 116.2857 118.6148 125.0992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 11 11 11 12 12 12 9 9 9 12 12 12 9 9 11 11 12 12 12 24 24 24 10 10 24 24 12 12 8 8 17 17 15 15 4 4 4 18 18 18 19 19 19 4 4 22 22 23 23 11 11 15 15 11 11 14 14 13 13 25 25 14 14 27 27 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 8 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 10 10 10 10 10 10 12 12 12 12 8 8 12 12 15 15 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 2 10 18 19 10 18 19 13 22 23 13 22 23 5 6 5 6 9 20 21 9 20 21 4 6 4 6 2 3 4 5 13 26 1 16 5 20 21 5 20 21 5 20 21 14 15 14 15 14 15 16 25 16 25 7 26 7 26 17 27 17 27 1 7 1 7 179.9534 177.5373 58.7946 -61.8109 20.5808 -98.1619 141.2326 -70.1343 167.2393 51.1795 83.2385 -39.388 -155.4478 -8.7202 169.8351 -164.6616 13.8937 20.2093 -98.256 140.504 175.5777 57.1124 -64.1276 -8.1032 173.5996 -164.6507 17.0521 177.8059 -2.2382 176.4791 -5.3324 -0.0243 179.6719 179.9374 -0.2342 -23.322 93.8266 -142.2229 93.9895 -148.8618 -24.9114 -142.1638 -25.0152 98.9353 -81.1248 97.2863 40.0797 -141.5092 159.4597 -22.1292 178.308 -1.6445 -0.1541 179.8934 -178.2631 2.0539 0.2123 -179.4707 -0.0705 179.7579 179.8821 -0.2895 -179.8934 0.2819 0.2774 -179.5473 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00178 0.00265 0.00332 0.00489 0.00671 0.01076 0.01269 0.01413 0.01614 0.01945 0.01956 0.02438 0.02674 0.02920 0.03311 0.03526 0.04366 0.04377 0.04440 0.04795 0.05057 0.05335 0.06479 0.06997 0.07283 0.07872 0.08175 0.08917 0.09560 0.10362 0.11165 0.11967 0.13176 0.13341 0.14977 0.17587 0.19160 0.19918 0.20405 0.20855 0.21246 0.22701 0.22976 0.24642 0.24887 0.25680 0.25856 0.26614 0.28887 0.29232 0.29713 0.32167 0.32988 0.33380 0.33718 0.34249 0.34569 0.35206 0.35267 0.35846 0.36379 0.36473 0.38021 0.41412 0.42404 0.42933 0.43379 0.46801 0.46990 0.50388 0.50873 0.54219 0.55235 0.69140 0.92056 Angle between quadratic step and forces= 76.09 degrees. 1 2 0.00047335 0.00000018 0.00000013 0.00000002 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 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 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 3.34864 2.34393 2.36458 2.78268 2.76755 2.55559 2.77570 2.53450 1.90876 2.53731 2.54257 2.53689 2.48704 2.89870 2.06978 2.05861 2.06701 2.05700 2.86005 2.05759 2.06221 2.64494 2.63141 2.62336 2.04799 2.05180 2.63294 2.04420 2.11293 1.91383 2.17583 1.93104 2.17084 2.09787 2.07379 2.04418 2.11597 2.01654 2.15068 1.78083 1.91673 1.93020 1.95169 1.97515 1.90615 1.77030 1.91950 1.93771 1.95125 1.97190 1.90964 1.96808 1.88684 1.86620 1.93081 1.92394 1.88492 1.92456 2.06197 2.29631 2.12332 2.10902 2.05053 2.08875 2.09814 2.09629 2.15767 2.02324 2.10226 2.04183 2.12446 2.11689 2.02957 2.07022 2.18339 3.14078 3.09861 1.02616 -1.07880 0.35920 -1.71325 2.46497 -1.22407 2.91888 0.89325 1.45279 -0.68745 -2.71308 -0.15220 2.96418 -2.87389 0.24249 0.35272 -1.71489 2.45226 3.06441 0.99680 -1.11924 -0.14143 3.02989 -2.87370 0.29762 3.10330 -0.03906 3.08014 -0.09307 -0.00042 3.13587 3.14050 -0.00409 -0.40705 1.63758 -2.48226 1.64043 -2.59813 -0.43479 -2.48123 -0.43660 1.72675 -1.41590 1.69797 0.69952 -2.46980 2.78310 -0.38623 3.11206 -0.02870 -0.00269 3.13973 -3.11128 0.03585 0.00371 -3.13235 -0.00123 3.13737 3.13954 -0.00505 -3.13973 0.00492 0.00484 -3.13369 0.00002 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00006 0.00003 0.00001 -0.00002 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00015 0.00002 0.00002 -0.00003 -0.00003 -0.00015 0.00002 0.00004 0.00001 -0.00022 0.00009 0.00002 -0.00009 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00012 0.00008 0.00012 -0.00005 -0.00016 -0.00012 0.00009 0.00004 -0.00007 0.00007 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00004 0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00005 -0.00006 -0.00001 0.00004 0.00001 0.00004 -0.00002 0.00006 0.00004 -0.00010 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00006 0.00003 -0.00005 0.00002 -0.00011 0.00039 0.00038 0.00043 -0.00038 -0.00039 -0.00034 -0.00066 -0.00062 -0.00062 0.00022 0.00025 0.00026 0.00035 0.00010 -0.00045 -0.00069 -0.00009 -0.00015 -0.00011 -0.00091 -0.00098 -0.00093 -0.00016 0.00012 0.00063 0.00092 -0.00027 -0.00037 -0.00025 -0.00055 -0.00001 -0.00006 -0.00007 -0.00001 0.00027 0.00033 0.00026 0.00027 0.00033 0.00026 0.00023 0.00029 0.00022 -0.00035 -0.00042 -0.00040 -0.00047 -0.00039 -0.00046 -0.00006 -0.00005 0.00000 0.00001 0.00007 0.00013 0.00001 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 0.00002 0.00008 0.00001 0.00015 0.00002 0.00002 -0.00003 -0.00003 -0.00015 0.00002 0.00004 0.00001 -0.00022 0.00009 0.00002 -0.00009 0.00005 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00012 0.00008 0.00012 -0.00005 -0.00016 -0.00012 0.00009 0.00004 -0.00007 0.00007 0.00000 0.00002 -0.00000 0.00001 -0.00000 0.00002 -0.00004 0.00003 0.00002 0.00001 0.00003 -0.00004 -0.00005 -0.00006 -0.00001 0.00004 0.00001 0.00004 -0.00002 0.00006 0.00004 -0.00010 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00004 -0.00002 0.00006 0.00003 -0.00005 0.00002 -0.00011 0.00039 0.00038 0.00043 -0.00038 -0.00039 -0.00034 -0.00066 -0.00062 -0.00062 0.00022 0.00025 0.00026 0.00035 0.00010 -0.00045 -0.00069 -0.00009 -0.00015 -0.00011 -0.00091 -0.00098 -0.00093 -0.00016 0.00012 0.00063 0.00092 -0.00027 -0.00037 -0.00025 -0.00055 -0.00001 -0.00006 -0.00007 -0.00001 0.00027 0.00033 0.00026 0.00027 0.00033 0.00026 0.00023 0.00029 0.00022 -0.00035 -0.00042 -0.00040 -0.00047 -0.00039 -0.00046 -0.00006 -0.00005 0.00000 0.00001 0.00007 0.00013 0.00001 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 0.00008 0.00002 0.00008 0.00001 3.34879 2.34394 2.36460 2.78265 2.76752 2.55544 2.77572 2.53454 1.90877 2.53709 2.54265 2.53691 2.48696 2.89875 2.06978 2.05861 2.06701 2.05701 2.86004 2.05758 2.06222 2.64496 2.63141 2.62337 2.04799 2.05180 2.63296 2.04419 2.11305 1.91391 2.17595 1.93099 2.17068 2.09775 2.07388 2.04422 2.11589 2.01661 2.15068 1.78084 1.91673 1.93022 1.95169 1.97517 1.90610 1.77033 1.91952 1.93772 1.95128 1.97186 1.90959 1.96803 1.88683 1.86624 1.93081 1.92398 1.88490 1.92461 2.06201 2.29621 2.12330 2.10904 2.05053 2.08876 2.09813 2.09629 2.15763 2.02326 2.10228 2.04180 2.12444 2.11695 2.02960 2.07017 2.18341 3.14067 3.09900 1.02654 -1.07838 0.35882 -1.71363 2.46463 -1.22473 2.91825 0.89263 1.45300 -0.68720 -2.71282 -0.15185 2.96429 -2.87434 0.24180 0.35263 -1.71504 2.45215 3.06350 0.99582 -1.12017 -0.14159 3.03001 -2.87306 0.29853 3.10303 -0.03943 3.07989 -0.09362 -0.00043 3.13580 3.14043 -0.00409 -0.40678 1.63791 -2.48200 1.64070 -2.59779 -0.43452 -2.48099 -0.43630 1.72697 -1.41625 1.69755 0.69912 -2.47027 2.78270 -0.38669 3.11200 -0.02875 -0.00269 3.13974 -3.11121 0.03598 0.00372 -3.13229 -0.00124 3.13736 3.13951 -0.00507 -3.13965 0.00494 0.00492 -3.13368 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000008 0.001815 0.000473 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.403772e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 442 A 442 709 459 66 66 1292.3133031346 27 27 27 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 -0.0264162934 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.381189 0.000000 8.760980 2.171135 0.000000 6.683770 4.499782 4.029024 0.000000 7.762702 4.121907 2.633798 2.210064 0.000000 7.257127 2.185703 2.282460 2.314216 2.450264 0.000000 2.633954 7.397447 7.572433 4.566138 6.075916 5.759076 0.000000 8.087764 1.240352 1.251281 3.539227 2.889568 1.342688 6.874923 0.000000 6.864759 5.709234 4.788665 1.472532 2.324535 3.568051 4.664898 4.616387 0.000000 7.912742 5.521517 4.074499 2.337336 1.468836 3.636577 5.964818 4.303533 1.533928 0.000000 5.997005 4.835614 4.978965 1.464525 3.602691 2.834819 3.784211 4.176422 2.557070 3.751982 0.000000 7.161662 3.414610 2.680481 1.352360 1.341201 1.345468 5.399874 2.314038 2.310157 2.311963 2.495348 0.000000 4.485429 5.285738 5.554182 2.480051 4.263519 3.506215 2.410725 4.736799 3.199663 4.447248 1.513473 3.281453 0.000000 4.005845 4.696284 5.257817 3.266383 4.553870 3.382761 2.784646 4.368160 4.133037 5.095157 2.544238 3.559020 1.399642 0.000000 3.886919 6.651830 6.766095 3.386562 5.145644 4.822011 1.342466 6.048142 3.586126 4.990270 2.527893 4.380522 1.392484 2.386857 0.000000 2.728769 5.706249 6.269870 4.496141 5.598483 4.631773 2.404596 5.462837 5.116051 6.071774 3.810840 4.772548 2.410424 1.388222 2.729806 0.000000 1.772023 6.967197 7.325981 4.964618 6.228253 5.640537 1.316087 6.594468 5.271669 6.395714 4.225804 5.516091 2.713600 2.371485 2.268317 1.393293 0.000000 5.988997 6.124072 5.268649 2.112283 2.879757 4.042655 3.892466 5.077799 1.095280 2.191284 2.837922 2.888024 2.926661 3.796707 3.019475 4.533208 4.508606 0.000000 7.392384 6.526291 5.670321 2.117424 3.229870 4.361121 4.988339 5.465449 1.089368 2.203293 2.867775 3.166348 3.672061 4.821512 3.833426 5.805594 5.801783 1.780927 0.000000 8.911266 5.936324 4.428681 2.889689 2.109931 4.134261 6.835635 4.730600 2.189856 1.093815 4.273445 2.891959 5.213665 5.959107 5.765000 7.024130 7.348842 3.056593 2.408679 0.000000 7.956180 6.207933 4.591467 3.239483 2.118839 4.446696 6.185837 4.983297 2.200372 1.088517 4.579841 3.164581 5.019141 5.586305 5.385147 6.376795 6.593326 2.405877 2.831830 1.781245 0.000000 6.500968 4.231543 4.771306 2.078852 3.960000 2.510069 4.505285 3.789841 3.431614 4.395085 1.088828 2.672988 2.153419 2.743256 3.345400 4.093890 4.749950 3.835689 3.750920 4.812831 5.309476 0.000000 6.428328 5.801999 5.875883 2.065494 4.267069 3.791386 3.979672 5.127836 2.737101 4.087746 1.091274 3.308992 2.150322 3.412564 2.644658 4.547082 4.696813 3.081373 2.612190 4.435606 4.920434 1.763715 0.000000 8.495585 3.927122 2.036373 3.143168 1.010072 2.759303 6.974338 2.709968 3.308366 2.203015 4.490035 2.044973 5.147667 5.271219 6.093623 6.282538 7.018394 3.844018 4.160998 2.577459 2.625166 4.699640 5.192495 0.000000 4.875087 3.679770 4.504674 3.304510 4.318902 2.682178 3.868392 3.509335 4.413204 5.141470 2.762028 3.233885 2.158750 1.083749 3.378324 2.147348 3.365021 4.282335 5.179913 5.947340 5.716244 2.600774 3.772129 4.886794 0.000000 4.695767 7.317213 7.281893 3.525375 5.392790 5.339677 2.062894 6.624502 3.458594 4.963669 2.743044 4.719620 2.156471 3.382847 1.085768 3.814901 3.233550 2.979459 3.395130 5.603263 5.368199 3.660877 2.429644 6.388429 4.295055 0.000000 2.873928 5.711723 6.438449 5.302894 6.149422 5.030891 3.370274 5.641942 5.986016 6.789104 4.702679 5.359387 3.403772 2.162528 3.810705 1.081742 2.162627 5.418714 6.753749 7.764148 7.051455 4.838007 5.517741 6.709582 2.500728 4.895203 0.000000 C9H10ClN5O2 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 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8645,-.7927,-.8788;-3.1388,-2.849,.522;-3.8728,-1.432,-.9501;-1.318,1.265,.6095;-2.7032,.9244,-1.0785;-2.2508,-.852,.5474;3.222,.9188,.2661;-3.1208,-1.7206,.0074;-1.1546,2.4481,-.2519;-2.389,2.357,-1.1579;-.3129,.9191,1.6169;-2.1446,.3775,.0112;.9817,.4259,1.0073;1.1316,-.8954,.5708;2.0612,1.2875,.8308;2.3254,-1.2946,-.0146;3.3239,-.3305,-.1352;-.2235,2.366,-.8228;-1.1288,3.3576,.3472;-3.2242,2.9451,-.7668;-2.1855,2.6559,-2.1846;-.7393,.1635,2.2749;-.1331,1.8185,2.2082;-3.5097,.4928,-1.507;.3199,-1.6039,.688;2.0004,2.3205,1.1596;2.4784,-2.3082,-.3601; 0.7212960 0.2172654 0.1875016 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= 442 RedAO= T EigKep= 2.89D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 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= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1233.56968082569 -1233.56968083 1 1.229460147211e+03 -5.481956205538e+03 1.726639272459e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295453 LenY= 4246084313 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= 27. Will process 28 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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. 8355 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 81 IRICut= 202 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 2.95D-14 1.19D-09 XBig12= 2.10D+02 6.65D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 2.95D-14 1.19D-09 XBig12= 5.49D+01 2.07D+00. 81 vectors produced by pass 2 Test12= 2.95D-14 1.19D-09 XBig12= 6.59D-01 8.82D-02. 81 vectors produced by pass 3 Test12= 2.95D-14 1.19D-09 XBig12= 4.19D-03 6.46D-03. 81 vectors produced by pass 4 Test12= 2.95D-14 1.19D-09 XBig12= 1.21D-05 3.35D-04. 77 vectors produced by pass 5 Test12= 2.95D-14 1.19D-09 XBig12= 2.25D-08 1.23D-05. 35 vectors produced by pass 6 Test12= 2.95D-14 1.19D-09 XBig12= 3.32D-11 3.85D-07. 3 vectors produced by pass 7 Test12= 2.95D-14 1.19D-09 XBig12= 4.94D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 9.64D-15 Solved reduced A of dimension 520 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.406 17.793 253.429 -4.848 3.321 169.501 267.341 19.526 291.362 -3.733 4.028 203.954 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT32168.300S 2023-05-20T00:15:05.000 -101.56010 -19.15207 -19.14813 -14.57211 -14.36817 -14.36064 -14.35108 -14.33491 -10.31431 -10.27760 -10.22445 -10.22396 -10.22289 -10.22151 -10.20312 -10.20222 -10.19984 -9.47485 -7.23921 -7.22993 -7.22932 -1.23776 -1.05428 -1.04330 -0.98174 -0.95339 -0.92747 -0.86448 -0.83119 -0.78887 -0.78137 -0.72549 -0.68882 -0.65743 -0.65227 -0.63207 -0.59416 -0.56911 -0.55046 -0.53312 -0.52798 -0.52166 -0.51322 -0.49742 -0.49295 -0.47769 -0.45332 -0.44632 -0.43320 -0.42165 -0.41385 -0.40787 -0.40550 -0.39290 -0.37711 -0.35539 -0.34730 -0.32784 -0.32623 -0.31942 -0.30668 -0.29280 -0.28470 -0.27999 -0.26880 -0.25695 -0.07895 -0.05032 -0.03775 0.00088 0.00667 0.01222 0.01862 0.02143 0.02631 0.03711 0.03942 0.04473 0.04644 0.05347 0.06050 0.06773 0.07265 0.07541 0.07810 0.08588 0.09071 0.09245 0.09780 0.10213 0.10738 0.11075 0.11503 0.12119 0.12591 0.12847 0.13125 0.13701 0.13719 0.14515 0.14753 0.14967 0.15418 0.15943 0.16209 0.16639 0.16867 0.17424 0.17659 0.18098 0.18667 0.18931 0.19498 0.19862 0.20252 0.20581 0.20852 0.21150 0.21551 0.21823 0.22432 0.23048 0.23192 0.23433 0.23744 0.24087 0.24462 0.24700 0.25254 0.25746 0.26080 0.26380 0.27056 0.27248 0.28192 0.28322 0.28827 0.29152 0.29491 0.29847 0.30147 0.30631 0.31380 0.31600 0.31881 0.32169 0.32656 0.32741 0.33319 0.33574 0.33833 0.34930 0.35740 0.36180 0.37068 0.37405 0.38036 0.38966 0.39511 0.40530 0.42259 0.43583 0.44276 0.44719 0.46164 0.46368 0.48236 0.48630 0.49472 0.50311 0.52104 0.53010 0.53419 0.54236 0.55539 0.57427 0.58170 0.58900 0.60013 0.60543 0.60733 0.62465 0.63945 0.64053 0.65254 0.65479 0.66570 0.67243 0.68327 0.68528 0.69059 0.69975 0.70584 0.71319 0.72519 0.72657 0.73294 0.74009 0.75237 0.76113 0.76830 0.78967 0.79640 0.80319 0.83202 0.83505 0.84834 0.85172 0.85634 0.86741 0.86834 0.87241 0.87717 0.88762 0.89831 0.90271 0.91336 0.92141 0.93273 0.93880 0.94524 0.95293 0.95726 0.96543 0.96937 0.97640 0.99300 1.00127 1.01464 1.03604 1.03811 1.06281 1.07806 1.08231 1.08727 1.09550 1.10606 1.12484 1.13791 1.14401 1.15444 1.16316 1.18748 1.19841 1.20730 1.21210 1.22666 1.24965 1.26191 1.26913 1.28134 1.28902 1.31353 1.35925 1.37141 1.43069 1.43962 1.45963 1.47248 1.49886 1.50694 1.51477 1.52130 1.53060 1.55163 1.55925 1.56927 1.57531 1.58902 1.59578 1.61337 1.61940 1.63147 1.63980 1.65542 1.66871 1.67740 1.68544 1.68889 1.70752 1.71380 1.71953 1.72492 1.74264 1.75108 1.77861 1.78608 1.79423 1.80496 1.81293 1.83789 1.85651 1.87421 1.87654 1.90106 1.90598 1.92861 1.93696 1.96250 1.96717 1.98905 1.99613 2.04348 2.07199 2.08889 2.09745 2.11128 2.12044 2.13779 2.14020 2.16527 2.17309 2.19616 2.21653 2.23399 2.25193 2.27089 2.28500 2.29943 2.31214 2.33648 2.35249 2.38316 2.40105 2.40470 2.42370 2.44143 2.46146 2.47767 2.47980 2.50762 2.53648 2.54684 2.55784 2.56798 2.58762 2.59707 2.62204 2.64051 2.66988 2.68558 2.69276 2.71080 2.72462 2.73974 2.74475 2.76052 2.77668 2.78348 2.79230 2.79998 2.81308 2.82299 2.82476 2.84917 2.85709 2.86879 2.87777 2.89305 2.90234 2.91482 2.92367 2.93810 2.95304 2.96229 2.97592 2.99390 3.02073 3.05514 3.06534 3.07670 3.11348 3.12704 3.15045 3.21833 3.25993 3.30277 3.33118 3.34895 3.39232 3.46677 3.48092 3.50075 3.50908 3.55213 3.57334 3.61130 3.63188 3.65137 3.70944 3.71250 3.77701 3.78044 3.79911 3.84955 3.88061 3.93449 3.93815 3.97102 3.99872 4.03268 4.07102 4.10412 4.23246 4.29920 4.39493 4.42692 4.47362 4.50128 4.73092 4.87109 4.93292 4.98859 5.03082 5.04428 5.14100 5.17981 5.20495 5.22600 5.86571 6.20298 9.77351 23.64133 23.83238 23.84638 23.86926 23.88982 23.90686 23.97991 24.06794 24.12732 25.81944 26.03060 26.55754 35.32292 35.47629 35.63810 35.64587 35.66801 49.88849 49.97722 215.76512 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 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.427732 -0.183158 -0.151933 0.139749 -0.340328 -0.098171 -0.001495 -0.217145 -0.204257 -0.297339 -1.144975 0.140596 1.178694 -0.410960 -0.401864 -0.043126 -0.557057 0.207422 0.201022 0.200155 0.201802 0.226839 0.212136 0.356190 0.201412 0.169660 0.188400 -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 Cl O O N N N N N C C C C C C C C C 0.427732 -0.183158 -0.151933 0.139749 0.015862 -0.098171 -0.001495 -0.217145 0.204188 0.104617 -0.706001 0.140596 1.178694 -0.209549 -0.232204 0.145274 -0.557057 0.00000 -2.01562916e-01 3.98117279e+00 -2.72786864e-02 2.50406420e+02 1.77932901e+01 2.53428701e+02 -4.84784791e+00 3.32109654e+00 1.69500647e+02 -11.4101 -8.5409 -0.0016 -0.0011 0.0017 5.6635 19.0657 38.7909 51.7012 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3544 38.7505 51.6136 57.3417 109.7145 126.0184 149.3600 163.5043 219.4182 242.1479 270.8975 309.0489 335.1974 393.5095 416.0493 424.8411 455.0128 478.9148 529.0781 557.3423 641.8222 654.2534 682.6094 724.3405 753.9880 759.9789 771.4506 787.3200 832.1159 863.5444 867.2061 916.0061 943.5093 960.7933 977.4257 1008.3943 1009.9884 1044.0868 1052.7341 1107.2483 1124.1468 1146.9716 1166.8157 1199.3697 1225.8504 1233.2583 1244.3539 1275.3555 1293.1641 1307.5363 1318.6260 1321.4941 1342.0762 1387.0976 1399.5502 1415.5846 1434.4590 1477.9138 1490.3999 1499.2879 1514.2200 1560.7323 1588.6016 1603.9572 1621.3511 3031.7700 3048.6511 3079.2817 3117.3021 3130.3373 3135.7172 3166.1296 3192.8074 3215.3372 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1233.5696808 4.553E-9 1.669E-5 0.2018984 0.2164931 -1233.3531878 -1233.3522436 -1233.4124201 -20.7460358,9.4503585,11.2956773,-25.2470765,4.8843503,-0.142435 C01 [X(C9H10Cl1N5O2)] -0.1664022 3.9792922 -0.1692697 -1.0567792 0.3371667 0.3867037 0.2893971 -0.2053647 -0.1138814 0.414761 -0.1515426 -0.2892466 -0.5770853 -0.2684047 -0.0345386 -0.430088 -2.147246 0.6153213 0.0115357 0.6568378 -0.746572 -1.1096719 -0.2396535 -0.6472724 -0.0370917 -0.7459919 0.2137977 -0.8856831 -0.093257 -1.1695882 -1.172108 -0.1702386 -0.1948097 -0.742648 -1.2043883 -0.3404367 -0.5772204 -0.2093756 -0.8741388 -0.6789858 -0.0481672 -0.2006374 0.0091954 -0.95884 0.2356537 -0.5705577 0.4712311 -1.2693534 -1.1168101 -1.0502775 -0.1229559 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-0.0472033 0.1593868 250.8906335|17.6222479|253.2802377|-3.6016673|0.846671|169.1648973 0.000016840 -0.000016503 -0.000010925 -0.000013037 0.000010052 -0.000001346 0.000001897 -0.000007467 0.000021248 0.000002706 -0.000021778 -0.000022204 0.000008233 -0.000014541 -0.000003853 -0.000049539 -0.000058067 -0.000031559 -0.000002515 -0.000035560 -0.000010737 0.000045866 0.000029487 0.000036720 -0.000004455 -0.000002154 0.000005709 -0.000001135 -0.000008341 -0.000003221 -0.000002658 0.000009088 -0.000002046 0.000014526 0.000059650 0.000015363 -0.000002468 0.000002906 0.000002555 -0.000005276 0.000000867 0.000004125 -0.000000857 0.000009379 -0.000006661 0.000006369 -0.000013387 -0.000004241 -0.000013353 0.000037416 0.000021368 0.000002750 -0.000000393 -0.000005849 0.000005628 0.000002537 -0.000007731 -0.000000453 0.000003088 -0.000008799 0.000000898 -0.000001291 -0.000005148 -0.000000209 0.000007745 0.000000245 0.000002789 0.000004862 0.000001879 -0.000006656 0.000004348 0.000005552 -0.000001768 0.000000689 0.000005333 0.000001991 0.000000330 -0.000003263 -0.000006114 -0.000002964 0.000007486 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.8094,-.7155;-3.2151,-2.7528,.5728;-3.9035,-1.382,-.9637;-1.3612,1.3473,.5597;-2.711,.9592,-1.1467;-2.3106,-.7632,.5494;3.1823,.9537,.3319;-3.1757,-1.6431,.0201;-1.1681,2.4984,-.3381;-2.3826,2.3857,-1.2683;-.382,1.0286,1.601;-2.1817,.4461,-.0263;.9216,.5045,1.0385;1.0699,-.8324,.6513;2.0123,1.3509,.8569;2.273,-1.2611,.1075;3.2824,-.3096,-.0236;-.2252,2.3893,-.8845;-1.148,3.4279,.2297;-3.2213,2.9936,-.9168;-2.1535,2.6471,-2.2998;-.8296,.2998,2.2748;-.2077,1.9466,2.1649;-3.5113,.5194,-1.5783;.2497,-1.53,.7745;1.953,2.3951,1.1484;2.425,-2.2872,-.1993; Gaussian 16 20-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H10ClN5O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.8094,-.7155;-3.2151,-2.7528,.5728;-3.9035,-1.382,-.9637;-1.3612,1.3473,.5597;-2.711,.9592,-1.1467;-2.3106,-.7632,.5494;3.1823,.9537,.3319;-3.1757,-1.6431,.0201;-1.1681,2.4984,-.3381;-2.3826,2.3857,-1.2683;-.382,1.0286,1.601;-2.1817,.4461,-.0263;.9216,.5045,1.0385;1.0699,-.8324,.6513;2.0123,1.3509,.8569;2.273,-1.2611,.1075;3.2824,-.3096,-.0236;-.2252,2.3893,-.8845;-1.148,3.4279,.2297;-3.2213,2.9936,-.9168;-2.1535,2.6471,-2.2998;-.8296,.2998,2.2748;-.2077,1.9466,2.1649;-3.5113,.5194,-1.5783;.2497,-1.53,.7745;1.953,2.3951,1.1484;2.425,-2.2872,-.1993; oldchk=/home/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CON #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 Imidacloprid/ CONF1 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 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 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 459 A 442 A 442 709 459 66 66 1292.3133031346 27 27 27 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 -0.0264162934 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.381189 0.000000 8.760980 2.171135 0.000000 6.683770 4.499782 4.029024 0.000000 7.762702 4.121907 2.633798 2.210064 0.000000 7.257127 2.185703 2.282460 2.314216 2.450264 0.000000 2.633954 7.397447 7.572433 4.566138 6.075916 5.759076 0.000000 8.087764 1.240352 1.251281 3.539227 2.889568 1.342688 6.874923 0.000000 6.864759 5.709234 4.788665 1.472532 2.324535 3.568051 4.664898 4.616387 0.000000 7.912742 5.521517 4.074499 2.337336 1.468836 3.636577 5.964818 4.303533 1.533928 0.000000 5.997005 4.835614 4.978965 1.464525 3.602691 2.834819 3.784211 4.176422 2.557070 3.751982 0.000000 7.161662 3.414610 2.680481 1.352360 1.341201 1.345468 5.399874 2.314038 2.310157 2.311963 2.495348 0.000000 4.485429 5.285738 5.554182 2.480051 4.263519 3.506215 2.410725 4.736799 3.199663 4.447248 1.513473 3.281453 0.000000 4.005845 4.696284 5.257817 3.266383 4.553870 3.382761 2.784646 4.368160 4.133037 5.095157 2.544238 3.559020 1.399642 0.000000 3.886919 6.651830 6.766095 3.386562 5.145644 4.822011 1.342466 6.048142 3.586126 4.990270 2.527893 4.380522 1.392484 2.386857 0.000000 2.728769 5.706249 6.269870 4.496141 5.598483 4.631773 2.404596 5.462837 5.116051 6.071774 3.810840 4.772548 2.410424 1.388222 2.729806 0.000000 1.772023 6.967197 7.325981 4.964618 6.228253 5.640537 1.316087 6.594468 5.271669 6.395714 4.225804 5.516091 2.713600 2.371485 2.268317 1.393293 0.000000 5.988997 6.124072 5.268649 2.112283 2.879757 4.042655 3.892466 5.077799 1.095280 2.191284 2.837922 2.888024 2.926661 3.796707 3.019475 4.533208 4.508606 0.000000 7.392384 6.526291 5.670321 2.117424 3.229870 4.361121 4.988339 5.465449 1.089368 2.203293 2.867775 3.166348 3.672061 4.821512 3.833426 5.805594 5.801783 1.780927 0.000000 8.911266 5.936324 4.428681 2.889689 2.109931 4.134261 6.835635 4.730600 2.189856 1.093815 4.273445 2.891959 5.213665 5.959107 5.765000 7.024130 7.348842 3.056593 2.408679 0.000000 7.956180 6.207933 4.591467 3.239483 2.118839 4.446696 6.185837 4.983297 2.200372 1.088517 4.579841 3.164581 5.019141 5.586305 5.385147 6.376795 6.593326 2.405877 2.831830 1.781245 0.000000 6.500968 4.231543 4.771306 2.078852 3.960000 2.510069 4.505285 3.789841 3.431614 4.395085 1.088828 2.672988 2.153419 2.743256 3.345400 4.093890 4.749950 3.835689 3.750920 4.812831 5.309476 0.000000 6.428328 5.801999 5.875883 2.065494 4.267069 3.791386 3.979672 5.127836 2.737101 4.087746 1.091274 3.308992 2.150322 3.412564 2.644658 4.547082 4.696813 3.081373 2.612190 4.435606 4.920434 1.763715 0.000000 8.495585 3.927122 2.036373 3.143168 1.010072 2.759303 6.974338 2.709968 3.308366 2.203015 4.490035 2.044973 5.147667 5.271219 6.093623 6.282538 7.018394 3.844018 4.160998 2.577459 2.625166 4.699640 5.192495 0.000000 4.875087 3.679770 4.504674 3.304510 4.318902 2.682178 3.868392 3.509335 4.413204 5.141470 2.762028 3.233885 2.158750 1.083749 3.378324 2.147348 3.365021 4.282335 5.179913 5.947340 5.716244 2.600774 3.772129 4.886794 0.000000 4.695767 7.317213 7.281893 3.525375 5.392790 5.339677 2.062894 6.624502 3.458594 4.963669 2.743044 4.719620 2.156471 3.382847 1.085768 3.814901 3.233550 2.979459 3.395130 5.603263 5.368199 3.660877 2.429644 6.388429 4.295055 0.000000 2.873928 5.711723 6.438449 5.302894 6.149422 5.030891 3.370274 5.641942 5.986016 6.789104 4.702679 5.359387 3.403772 2.162528 3.810705 1.081742 2.162627 5.418714 6.753749 7.764148 7.051455 4.838007 5.517741 6.709582 2.500728 4.895203 0.000000 C9H10ClN5O2 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 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8645,-.7927,-.8788;-3.1388,-2.849,.522;-3.8728,-1.432,-.9501;-1.318,1.265,.6095;-2.7032,.9244,-1.0785;-2.2508,-.852,.5474;3.222,.9188,.2661;-3.1208,-1.7206,.0074;-1.1546,2.4481,-.2519;-2.389,2.357,-1.1579;-.3129,.9191,1.6169;-2.1446,.3775,.0112;.9817,.4259,1.0073;1.1316,-.8954,.5708;2.0612,1.2875,.8308;2.3254,-1.2946,-.0146;3.3239,-.3305,-.1352;-.2235,2.366,-.8228;-1.1288,3.3576,.3472;-3.2242,2.9451,-.7668;-2.1855,2.6559,-2.1846;-.7393,.1635,2.2749;-.1331,1.8185,2.2082;-3.5097,.4928,-1.507;.3199,-1.6039,.688;2.0004,2.3205,1.1596;2.4784,-2.3082,-.3601; 0.7212960 0.2172654 0.1875016 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= 442 RedAO= T EigKep= 2.89D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 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= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1233.56968082567 -1233.56968083 1 1.229460146777e+03 -5.481956200317e+03 1.726639267673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295453 LenY= 4246084313 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. PT433.100S 2023-05-20T00:15:25.000 -101.56010 -19.15207 -19.14813 -14.57211 -14.36817 -14.36064 -14.35108 -14.33491 -10.31431 -10.27760 -10.22445 -10.22396 -10.22289 -10.22151 -10.20312 -10.20222 -10.19984 -9.47485 -7.23921 -7.22993 -7.22932 -1.23776 -1.05428 -1.04330 -0.98174 -0.95339 -0.92747 -0.86448 -0.83119 -0.78887 -0.78137 -0.72549 -0.68882 -0.65743 -0.65227 -0.63207 -0.59416 -0.56911 -0.55046 -0.53312 -0.52798 -0.52166 -0.51322 -0.49742 -0.49295 -0.47769 -0.45332 -0.44632 -0.43320 -0.42165 -0.41385 -0.40787 -0.40550 -0.39290 -0.37711 -0.35539 -0.34730 -0.32784 -0.32623 -0.31942 -0.30668 -0.29280 -0.28470 -0.27999 -0.26880 -0.25695 -0.07895 -0.05032 -0.03775 0.00088 0.00667 0.01222 0.01862 0.02143 0.02631 0.03711 0.03942 0.04473 0.04644 0.05347 0.06050 0.06773 0.07265 0.07541 0.07810 0.08588 0.09071 0.09245 0.09780 0.10213 0.10738 0.11075 0.11503 0.12119 0.12591 0.12847 0.13125 0.13701 0.13719 0.14515 0.14753 0.14967 0.15418 0.15943 0.16209 0.16639 0.16867 0.17424 0.17659 0.18098 0.18667 0.18931 0.19498 0.19862 0.20252 0.20581 0.20852 0.21150 0.21551 0.21823 0.22432 0.23048 0.23192 0.23433 0.23744 0.24087 0.24462 0.24700 0.25254 0.25746 0.26080 0.26380 0.27056 0.27248 0.28192 0.28322 0.28827 0.29152 0.29491 0.29847 0.30147 0.30631 0.31380 0.31600 0.31881 0.32169 0.32656 0.32741 0.33319 0.33574 0.33833 0.34930 0.35740 0.36180 0.37068 0.37405 0.38036 0.38966 0.39511 0.40530 0.42259 0.43583 0.44276 0.44719 0.46164 0.46368 0.48236 0.48630 0.49472 0.50311 0.52104 0.53010 0.53419 0.54236 0.55539 0.57427 0.58170 0.58900 0.60013 0.60543 0.60733 0.62465 0.63945 0.64053 0.65254 0.65479 0.66570 0.67243 0.68327 0.68528 0.69059 0.69975 0.70584 0.71319 0.72518 0.72657 0.73294 0.74009 0.75237 0.76113 0.76830 0.78967 0.79640 0.80319 0.83202 0.83505 0.84834 0.85172 0.85634 0.86741 0.86834 0.87241 0.87717 0.88762 0.89831 0.90271 0.91336 0.92141 0.93273 0.93880 0.94524 0.95293 0.95726 0.96543 0.96937 0.97640 0.99300 1.00126 1.01464 1.03604 1.03811 1.06281 1.07806 1.08231 1.08727 1.09550 1.10606 1.12484 1.13791 1.14401 1.15444 1.16316 1.18748 1.19841 1.20730 1.21210 1.22666 1.24965 1.26191 1.26913 1.28134 1.28902 1.31353 1.35925 1.37141 1.43069 1.43962 1.45963 1.47248 1.49886 1.50694 1.51477 1.52130 1.53060 1.55163 1.55925 1.56927 1.57531 1.58902 1.59578 1.61337 1.61940 1.63147 1.63980 1.65542 1.66871 1.67740 1.68544 1.68889 1.70752 1.71380 1.71953 1.72492 1.74264 1.75108 1.77861 1.78608 1.79423 1.80496 1.81293 1.83789 1.85651 1.87421 1.87654 1.90106 1.90598 1.92861 1.93696 1.96250 1.96717 1.98905 1.99613 2.04348 2.07199 2.08889 2.09745 2.11128 2.12044 2.13779 2.14020 2.16527 2.17309 2.19616 2.21653 2.23399 2.25193 2.27089 2.28500 2.29943 2.31214 2.33648 2.35249 2.38316 2.40105 2.40470 2.42370 2.44143 2.46146 2.47767 2.47980 2.50762 2.53648 2.54684 2.55784 2.56798 2.58762 2.59707 2.62204 2.64051 2.66988 2.68558 2.69276 2.71080 2.72462 2.73974 2.74475 2.76052 2.77668 2.78348 2.79230 2.79998 2.81308 2.82299 2.82476 2.84917 2.85709 2.86879 2.87777 2.89305 2.90234 2.91482 2.92367 2.93810 2.95304 2.96229 2.97592 2.99390 3.02073 3.05514 3.06534 3.07670 3.11348 3.12704 3.15045 3.21833 3.25993 3.30277 3.33118 3.34895 3.39232 3.46677 3.48092 3.50075 3.50908 3.55213 3.57334 3.61130 3.63188 3.65137 3.70944 3.71250 3.77701 3.78044 3.79911 3.84955 3.88061 3.93449 3.93815 3.97102 3.99872 4.03268 4.07102 4.10412 4.23246 4.29920 4.39493 4.42692 4.47362 4.50128 4.73092 4.87109 4.93292 4.98859 5.03082 5.04428 5.14100 5.17981 5.20495 5.22600 5.86571 6.20298 9.77351 23.64133 23.83238 23.84638 23.86926 23.88982 23.90686 23.97991 24.06794 24.12732 25.81944 26.03060 26.55754 35.32292 35.47629 35.63810 35.64587 35.66801 49.88849 49.97722 215.76512 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 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.427732 -0.183157 -0.151933 0.139748 -0.340327 -0.098172 -0.001495 -0.217145 -0.204257 -0.297339 -1.144976 0.140596 1.178693 -0.410961 -0.401863 -0.043126 -0.557057 0.207422 0.201023 0.200155 0.201802 0.226839 0.212136 0.356190 0.201412 0.169660 0.188400 -0.00000 -0.5123 10.1191 -0.0693 10.1323 -144.4964 -105.3191 -102.5387 -34.5080 6.3456 0.5463 -27.0450 12.1323 14.9127 -34.5080 6.3456 0.5463 -62.2866 73.9843 -5.8678 30.5083 79.3127 -5.5695 -11.7410 16.0415 -11.2494 12.1306 -5915.8918 -1468.9826 -520.5082 -388.7274 11.2267 -218.6640 21.9953 15.8598 -6.2235 -1276.7950 -965.0278 -319.7316 -37.3616 35.0962 -25.2671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-20T00:00:00.000 0 Wavefunction Imidacloprid/ CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1233.5696808 RMSD=7.730e-09 Dipole=-0.1664013,3.9792919,-0.1692726 Quadrupole=-20.7460103,9.4503503,11.29566,-25.2470657,4.88436,-0.1424367 PG=C01 [X(C9H10Cl1N5O2)] 0 4.8352539781 -0.8094113879 -0.7154820759 0 -3.2150810774 -2.7528161 0.5727750714 0 -3.903469659 -1.3819979217 -0.9637165668 0 -1.361152803 1.3472830772 0.5596619782 0 -2.7109685744 0.9592279742 -1.1467363239 0 -2.310639945 -0.7631582831 0.5494109239 0 3.1822816306 0.9536579407 0.3318870758 0 -3.1757263054 -1.643090928 0.0201145228 0 -1.1681286161 2.4984397647 -0.3380746824 0 -2.3825742735 2.3857117948 -1.2683161588 0 -0.3819666377 1.0286229849 1.6010473766 0 -2.1817380214 0.4460727228 -0.0262870763 0 0.9216222961 0.5044612882 1.0384555729 0 1.0698760312 -0.8323846795 0.6513367652 0 2.0123356394 1.3508672907 0.8569263279 0 2.2730365465 -1.2610626233 0.1074611536 0 3.2823520752 -0.3095524674 -0.0235993348 0 -0.2251729998 2.3892773112 -0.8844776069 0 -1.1479601102 3.4279420904 0.229676592 0 -3.2212613241 2.9935717123 -0.916831041 0 -2.1535102911 2.6471426358 -2.2998458044 0 -0.8295784587 0.2997816447 2.2748279748 0 -0.2077159477 1.9465629979 2.1648758253 0 -3.5112873951 0.5193851432 -1.5783296949 0 0.2497060703 -1.5300029309 0.7744748217 0 1.9530193984 2.3950957676 1.1484067758 0 2.4250311377 -2.2871983376 -0.1993098277 Gaussian 16 20-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H10ClN5O2)] 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 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.8094,-.7155;-3.2151,-2.7528,.5728;-3.9035,-1.382,-.9637;-1.3612,1.3473,.5597;-2.711,.9592,-1.1467;-2.3106,-.7632,.5494;3.1823,.9537,.3319;-3.1757,-1.6431,.0201;-1.1681,2.4984,-.3381;-2.3826,2.3857,-1.2683;-.382,1.0286,1.601;-2.1817,.4461,-.0263;.9216,.5045,1.0385;1.0699,-.8324,.6513;2.0123,1.3509,.8569;2.273,-1.2611,.1075;3.2824,-.3096,-.0236;-.2252,2.3893,-.8845;-1.148,3.4279,.2297;-3.2213,2.9936,-.9168;-2.1535,2.6471,-2.2998;-.8296,.2998,2.2748;-.2077,1.9466,2.1649;-3.5113,.5194,-1.5783;.2497,-1.53,.7745;1.953,2.3951,1.1484;2.425,-2.2872,-.1993; oldchk=/home/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CON #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 Imidacloprid/ CONF1 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 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 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 459 A 442 A 442 709 459 66 66 1292.3133031346 27 27 27 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 -0.0264162934 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.381189 0.000000 8.760980 2.171135 0.000000 6.683770 4.499782 4.029024 0.000000 7.762702 4.121907 2.633798 2.210064 0.000000 7.257127 2.185703 2.282460 2.314216 2.450264 0.000000 2.633954 7.397447 7.572433 4.566138 6.075916 5.759076 0.000000 8.087764 1.240352 1.251281 3.539227 2.889568 1.342688 6.874923 0.000000 6.864759 5.709234 4.788665 1.472532 2.324535 3.568051 4.664898 4.616387 0.000000 7.912742 5.521517 4.074499 2.337336 1.468836 3.636577 5.964818 4.303533 1.533928 0.000000 5.997005 4.835614 4.978965 1.464525 3.602691 2.834819 3.784211 4.176422 2.557070 3.751982 0.000000 7.161662 3.414610 2.680481 1.352360 1.341201 1.345468 5.399874 2.314038 2.310157 2.311963 2.495348 0.000000 4.485429 5.285738 5.554182 2.480051 4.263519 3.506215 2.410725 4.736799 3.199663 4.447248 1.513473 3.281453 0.000000 4.005845 4.696284 5.257817 3.266383 4.553870 3.382761 2.784646 4.368160 4.133037 5.095157 2.544238 3.559020 1.399642 0.000000 3.886919 6.651830 6.766095 3.386562 5.145644 4.822011 1.342466 6.048142 3.586126 4.990270 2.527893 4.380522 1.392484 2.386857 0.000000 2.728769 5.706249 6.269870 4.496141 5.598483 4.631773 2.404596 5.462837 5.116051 6.071774 3.810840 4.772548 2.410424 1.388222 2.729806 0.000000 1.772023 6.967197 7.325981 4.964618 6.228253 5.640537 1.316087 6.594468 5.271669 6.395714 4.225804 5.516091 2.713600 2.371485 2.268317 1.393293 0.000000 5.988997 6.124072 5.268649 2.112283 2.879757 4.042655 3.892466 5.077799 1.095280 2.191284 2.837922 2.888024 2.926661 3.796707 3.019475 4.533208 4.508606 0.000000 7.392384 6.526291 5.670321 2.117424 3.229870 4.361121 4.988339 5.465449 1.089368 2.203293 2.867775 3.166348 3.672061 4.821512 3.833426 5.805594 5.801783 1.780927 0.000000 8.911266 5.936324 4.428681 2.889689 2.109931 4.134261 6.835635 4.730600 2.189856 1.093815 4.273445 2.891959 5.213665 5.959107 5.765000 7.024130 7.348842 3.056593 2.408679 0.000000 7.956180 6.207933 4.591467 3.239483 2.118839 4.446696 6.185837 4.983297 2.200372 1.088517 4.579841 3.164581 5.019141 5.586305 5.385147 6.376795 6.593326 2.405877 2.831830 1.781245 0.000000 6.500968 4.231543 4.771306 2.078852 3.960000 2.510069 4.505285 3.789841 3.431614 4.395085 1.088828 2.672988 2.153419 2.743256 3.345400 4.093890 4.749950 3.835689 3.750920 4.812831 5.309476 0.000000 6.428328 5.801999 5.875883 2.065494 4.267069 3.791386 3.979672 5.127836 2.737101 4.087746 1.091274 3.308992 2.150322 3.412564 2.644658 4.547082 4.696813 3.081373 2.612190 4.435606 4.920434 1.763715 0.000000 8.495585 3.927122 2.036373 3.143168 1.010072 2.759303 6.974338 2.709968 3.308366 2.203015 4.490035 2.044973 5.147667 5.271219 6.093623 6.282538 7.018394 3.844018 4.160998 2.577459 2.625166 4.699640 5.192495 0.000000 4.875087 3.679770 4.504674 3.304510 4.318902 2.682178 3.868392 3.509335 4.413204 5.141470 2.762028 3.233885 2.158750 1.083749 3.378324 2.147348 3.365021 4.282335 5.179913 5.947340 5.716244 2.600774 3.772129 4.886794 0.000000 4.695767 7.317213 7.281893 3.525375 5.392790 5.339677 2.062894 6.624502 3.458594 4.963669 2.743044 4.719620 2.156471 3.382847 1.085768 3.814901 3.233550 2.979459 3.395130 5.603263 5.368199 3.660877 2.429644 6.388429 4.295055 0.000000 2.873928 5.711723 6.438449 5.302894 6.149422 5.030891 3.370274 5.641942 5.986016 6.789104 4.702679 5.359387 3.403772 2.162528 3.810705 1.081742 2.162627 5.418714 6.753749 7.764148 7.051455 4.838007 5.517741 6.709582 2.500728 4.895203 0.000000 C9H10ClN5O2 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 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8645,-.7927,-.8788;-3.1388,-2.849,.522;-3.8728,-1.432,-.9501;-1.318,1.265,.6095;-2.7032,.9244,-1.0785;-2.2508,-.852,.5474;3.222,.9188,.2661;-3.1208,-1.7206,.0074;-1.1546,2.4481,-.2519;-2.389,2.357,-1.1579;-.3129,.9191,1.6169;-2.1446,.3775,.0112;.9817,.4259,1.0073;1.1316,-.8954,.5708;2.0612,1.2875,.8308;2.3254,-1.2946,-.0146;3.3239,-.3305,-.1352;-.2235,2.366,-.8228;-1.1288,3.3576,.3472;-3.2242,2.9451,-.7668;-2.1855,2.6559,-2.1846;-.7393,.1635,2.2749;-.1331,1.8185,2.2082;-3.5097,.4928,-1.507;.3199,-1.6039,.688;2.0004,2.3205,1.1596;2.4784,-2.3082,-.3601; 0.7212960 0.2172654 0.1875016 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= 442 RedAO= T EigKep= 2.89D-06 NBF= 442 NBsUse= 442 1.00D-06 EigRej= -1.00D+00 NBFU= 442 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= 456 456 456 456 456 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1233.56968082567 -1233.56968083 1 1.229460146777e+03 -5.481956200317e+03 1.726639267673e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295453 LenY= 4246084313 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 3.9170 316.53 0.0040 0.000 63 67 0.61751 64 67 0.23839 65 67 0.16436 66 67 -0.14628 -1233.42573314 2 Singlet-A 4.2496 291.76 0.1226 0.000 63 67 0.11907 66 67 0.68587 3 Singlet-A 4.6504 266.61 0.0087 0.000 63 67 -0.12815 65 67 0.68163 4 Singlet-A 4.8412 256.10 0.0291 0.000 62 68 -0.15969 64 67 0.24938 66 68 0.62227 5 Singlet-A 4.9062 252.71 0.3633 0.000 63 67 -0.23349 64 67 0.57664 66 68 -0.25609 66 69 -0.10430 6 Singlet-A 5.1082 242.72 0.0247 0.000 58 67 0.38413 59 67 0.52559 62 67 -0.10556 66 69 -0.13743 7 Singlet-A 5.1359 241.41 0.0314 0.000 61 69 0.19052 62 67 -0.14480 62 68 0.16119 65 68 0.53630 66 68 0.10458 66 69 0.29773 8 Singlet-A 5.2025 238.32 0.0760 0.000 62 69 -0.18895 64 67 0.10154 65 68 -0.29158 65 69 -0.14403 66 69 0.55322 9 Singlet-A 5.2719 235.18 0.0115 0.000 62 67 0.52474 62 68 -0.35618 65 68 0.17959 66 68 -0.11937 66 69 0.10383 10 Singlet-A 5.4213 228.70 0.0150 0.000 62 67 0.39089 62 68 0.51958 62 69 0.10971 64 68 0.14061 65 68 -0.11558 66 68 0.10028 PT13325.300S 2023-05-20T00:24:44.000 -101.56010 -19.15207 -19.14813 -14.57211 -14.36817 -14.36064 -14.35108 -14.33491 -10.31431 -10.27760 -10.22445 -10.22396 -10.22289 -10.22151 -10.20312 -10.20222 -10.19984 -9.47485 -7.23921 -7.22993 -7.22932 -1.23776 -1.05428 -1.04330 -0.98174 -0.95339 -0.92747 -0.86448 -0.83119 -0.78887 -0.78137 -0.72549 -0.68882 -0.65743 -0.65227 -0.63207 -0.59416 -0.56911 -0.55046 -0.53312 -0.52798 -0.52166 -0.51322 -0.49742 -0.49295 -0.47769 -0.45332 -0.44632 -0.43320 -0.42165 -0.41385 -0.40787 -0.40550 -0.39290 -0.37711 -0.35539 -0.34730 -0.32784 -0.32623 -0.31942 -0.30668 -0.29280 -0.28470 -0.27999 -0.26880 -0.25695 -0.07895 -0.05032 -0.03775 0.00088 0.00667 0.01222 0.01862 0.02143 0.02631 0.03711 0.03942 0.04473 0.04644 0.05347 0.06050 0.06773 0.07265 0.07541 0.07810 0.08588 0.09071 0.09245 0.09780 0.10213 0.10738 0.11075 0.11503 0.12119 0.12591 0.12847 0.13125 0.13701 0.13719 0.14515 0.14753 0.14967 0.15418 0.15943 0.16209 0.16639 0.16867 0.17424 0.17659 0.18098 0.18667 0.18931 0.19498 0.19862 0.20252 0.20581 0.20852 0.21150 0.21551 0.21823 0.22432 0.23048 0.23192 0.23433 0.23744 0.24087 0.24462 0.24700 0.25254 0.25746 0.26080 0.26380 0.27056 0.27248 0.28192 0.28322 0.28827 0.29152 0.29491 0.29847 0.30147 0.30631 0.31380 0.31600 0.31881 0.32169 0.32656 0.32741 0.33319 0.33574 0.33833 0.34930 0.35740 0.36180 0.37068 0.37405 0.38036 0.38966 0.39511 0.40530 0.42259 0.43583 0.44276 0.44719 0.46164 0.46368 0.48236 0.48630 0.49472 0.50311 0.52104 0.53010 0.53419 0.54236 0.55539 0.57427 0.58170 0.58900 0.60013 0.60543 0.60733 0.62465 0.63945 0.64053 0.65254 0.65479 0.66570 0.67243 0.68327 0.68528 0.69059 0.69975 0.70584 0.71319 0.72518 0.72657 0.73294 0.74009 0.75237 0.76113 0.76830 0.78967 0.79640 0.80319 0.83202 0.83505 0.84834 0.85172 0.85634 0.86741 0.86834 0.87241 0.87717 0.88762 0.89831 0.90271 0.91336 0.92141 0.93273 0.93880 0.94524 0.95293 0.95726 0.96543 0.96937 0.97640 0.99300 1.00126 1.01464 1.03604 1.03811 1.06281 1.07806 1.08231 1.08727 1.09550 1.10606 1.12484 1.13791 1.14401 1.15444 1.16316 1.18748 1.19841 1.20730 1.21210 1.22666 1.24965 1.26191 1.26913 1.28134 1.28902 1.31353 1.35925 1.37141 1.43069 1.43962 1.45963 1.47248 1.49886 1.50694 1.51477 1.52130 1.53060 1.55163 1.55925 1.56927 1.57531 1.58902 1.59578 1.61337 1.61940 1.63147 1.63980 1.65542 1.66871 1.67740 1.68544 1.68889 1.70752 1.71380 1.71953 1.72492 1.74264 1.75108 1.77861 1.78608 1.79423 1.80496 1.81293 1.83789 1.85651 1.87421 1.87654 1.90106 1.90598 1.92861 1.93696 1.96250 1.96717 1.98905 1.99613 2.04348 2.07199 2.08889 2.09745 2.11128 2.12044 2.13779 2.14020 2.16527 2.17309 2.19616 2.21653 2.23399 2.25193 2.27089 2.28500 2.29943 2.31214 2.33648 2.35249 2.38316 2.40105 2.40470 2.42370 2.44143 2.46146 2.47767 2.47980 2.50762 2.53648 2.54684 2.55784 2.56798 2.58762 2.59707 2.62204 2.64051 2.66988 2.68558 2.69276 2.71080 2.72462 2.73974 2.74475 2.76052 2.77668 2.78348 2.79230 2.79998 2.81308 2.82299 2.82476 2.84917 2.85709 2.86879 2.87777 2.89305 2.90234 2.91482 2.92367 2.93810 2.95304 2.96229 2.97592 2.99390 3.02073 3.05514 3.06534 3.07670 3.11348 3.12704 3.15045 3.21833 3.25993 3.30277 3.33118 3.34895 3.39232 3.46677 3.48092 3.50075 3.50908 3.55213 3.57334 3.61130 3.63188 3.65137 3.70944 3.71250 3.77701 3.78044 3.79911 3.84955 3.88061 3.93449 3.93815 3.97102 3.99872 4.03268 4.07102 4.10412 4.23246 4.29920 4.39493 4.42692 4.47362 4.50128 4.73092 4.87109 4.93292 4.98859 5.03082 5.04428 5.14100 5.17981 5.20495 5.22600 5.86571 6.20298 9.77351 23.64133 23.83238 23.84638 23.86926 23.88982 23.90686 23.97991 24.06794 24.12732 25.81944 26.03060 26.55754 35.32292 35.47629 35.63810 35.64587 35.66801 49.88849 49.97722 215.76512 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 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H 0.427732 -0.183157 -0.151933 0.139748 -0.340327 -0.098172 -0.001495 -0.217145 -0.204257 -0.297339 -1.144976 0.140596 1.178693 -0.410961 -0.401863 -0.043126 -0.557057 0.207422 0.201023 0.200155 0.201802 0.226839 0.212136 0.356190 0.201412 0.169660 0.188400 -0.00000 -0.5123 10.1191 -0.0693 10.1323 -144.4964 -105.3191 -102.5387 -34.5080 6.3456 0.5463 -27.0450 12.1323 14.9127 -34.5080 6.3456 0.5463 -62.2866 73.9843 -5.8678 30.5083 79.3127 -5.5695 -11.7410 16.0415 -11.2494 12.1306 -5915.8918 -1468.9826 -520.5082 -388.7274 11.2267 -218.6640 21.9953 15.8598 -6.2235 -1276.7950 -965.0278 -319.7316 -37.3616 35.0962 -25.2671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-20T00:00:00.000 0 Electronic spectrum Imidacloprid/ CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1233.5696808 RMSD=7.709e-09 PG=C01 [X(C9H10Cl1N5O2)] 0 4.8352539781 -0.8094113879 -0.7154820759 0 -3.2150810774 -2.7528161 0.5727750714 0 -3.903469659 -1.3819979217 -0.9637165668 0 -1.361152803 1.3472830772 0.5596619782 0 -2.7109685744 0.9592279742 -1.1467363239 0 -2.310639945 -0.7631582831 0.5494109239 0 3.1822816306 0.9536579407 0.3318870758 0 -3.1757263054 -1.643090928 0.0201145228 0 -1.1681286161 2.4984397647 -0.3380746824 0 -2.3825742735 2.3857117948 -1.2683161588 0 -0.3819666377 1.0286229849 1.6010473766 0 -2.1817380214 0.4460727228 -0.0262870763 0 0.9216222961 0.5044612882 1.0384555729 0 1.0698760312 -0.8323846795 0.6513367652 0 2.0123356394 1.3508672907 0.8569263279 0 2.2730365465 -1.2610626233 0.1074611536 0 3.2823520752 -0.3095524674 -0.0235993348 0 -0.2251729998 2.3892773112 -0.8844776069 0 -1.1479601102 3.4279420904 0.229676592 0 -3.2212613241 2.9935717123 -0.916831041 0 -2.1535102911 2.6471426358 -2.2998458044 0 -0.8295784587 0.2997816447 2.2748279748 0 -0.2077159477 1.9465629979 2.1648758253 0 -3.5112873951 0.5193851432 -1.5783296949 0 0.2497060703 -1.5300029309 0.7744748217 0 1.9530193984 2.3950957676 1.1484067758 0 2.4250311377 -2.2871983376 -0.1993098277 Gaussian 16 20-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 75 C1[X(C9H10ClN5O2)] 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 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8353,-.8094,-.7155;-3.2151,-2.7528,.5728;-3.9035,-1.382,-.9637;-1.3612,1.3473,.5597;-2.711,.9592,-1.1467;-2.3106,-.7632,.5494;3.1823,.9537,.3319;-3.1757,-1.6431,.0201;-1.1681,2.4984,-.3381;-2.3826,2.3857,-1.2683;-.382,1.0286,1.601;-2.1817,.4461,-.0263;.9216,.5045,1.0385;1.0699,-.8324,.6513;2.0123,1.3509,.8569;2.273,-1.2611,.1075;3.2824,-.3096,-.0236;-.2252,2.3893,-.8845;-1.148,3.4279,.2297;-3.2213,2.9936,-.9168;-2.1535,2.6471,-2.2998;-.8296,.2998,2.2748;-.2077,1.9466,2.1649;-3.5113,.5194,-1.5783;.2497,-1.53,.7745;1.953,2.3951,1.1484;2.425,-2.2872,-.1993; oldchk=/home/valentin/Almacen/Insecticides/G4/Imidacloprid/gaussian/octanol/CON #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 Imidacloprid/ CONF1 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 35 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 4.5500000 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 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 863 A 761 A 761 1113 863 66 66 1292.3133031346 27 27 27 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 -0.0264162934 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.381189 0.000000 8.760980 2.171135 0.000000 6.683770 4.499782 4.029024 0.000000 7.762702 4.121907 2.633798 2.210064 0.000000 7.257127 2.185703 2.282460 2.314216 2.450264 0.000000 2.633954 7.397447 7.572433 4.566138 6.075916 5.759076 0.000000 8.087764 1.240352 1.251281 3.539227 2.889568 1.342688 6.874923 0.000000 6.864759 5.709234 4.788665 1.472532 2.324535 3.568051 4.664898 4.616387 0.000000 7.912742 5.521517 4.074499 2.337336 1.468836 3.636577 5.964818 4.303533 1.533928 0.000000 5.997005 4.835614 4.978965 1.464525 3.602691 2.834819 3.784211 4.176422 2.557070 3.751982 0.000000 7.161662 3.414610 2.680481 1.352360 1.341201 1.345468 5.399874 2.314038 2.310157 2.311963 2.495348 0.000000 4.485429 5.285738 5.554182 2.480051 4.263519 3.506215 2.410725 4.736799 3.199663 4.447248 1.513473 3.281453 0.000000 4.005845 4.696284 5.257817 3.266383 4.553870 3.382761 2.784646 4.368160 4.133037 5.095157 2.544238 3.559020 1.399642 0.000000 3.886919 6.651830 6.766095 3.386562 5.145644 4.822011 1.342466 6.048142 3.586126 4.990270 2.527893 4.380522 1.392484 2.386857 0.000000 2.728769 5.706249 6.269870 4.496141 5.598483 4.631773 2.404596 5.462837 5.116051 6.071774 3.810840 4.772548 2.410424 1.388222 2.729806 0.000000 1.772023 6.967197 7.325981 4.964618 6.228253 5.640537 1.316087 6.594468 5.271669 6.395714 4.225804 5.516091 2.713600 2.371485 2.268317 1.393293 0.000000 5.988997 6.124072 5.268649 2.112283 2.879757 4.042655 3.892466 5.077799 1.095280 2.191284 2.837922 2.888024 2.926661 3.796707 3.019475 4.533208 4.508606 0.000000 7.392384 6.526291 5.670321 2.117424 3.229870 4.361121 4.988339 5.465449 1.089368 2.203293 2.867775 3.166348 3.672061 4.821512 3.833426 5.805594 5.801783 1.780927 0.000000 8.911266 5.936324 4.428681 2.889689 2.109931 4.134261 6.835635 4.730600 2.189856 1.093815 4.273445 2.891959 5.213665 5.959107 5.765000 7.024130 7.348842 3.056593 2.408679 0.000000 7.956180 6.207933 4.591467 3.239483 2.118839 4.446696 6.185837 4.983297 2.200372 1.088517 4.579841 3.164581 5.019141 5.586305 5.385147 6.376795 6.593326 2.405877 2.831830 1.781245 0.000000 6.500968 4.231543 4.771306 2.078852 3.960000 2.510069 4.505285 3.789841 3.431614 4.395085 1.088828 2.672988 2.153419 2.743256 3.345400 4.093890 4.749950 3.835689 3.750920 4.812831 5.309476 0.000000 6.428328 5.801999 5.875883 2.065494 4.267069 3.791386 3.979672 5.127836 2.737101 4.087746 1.091274 3.308992 2.150322 3.412564 2.644658 4.547082 4.696813 3.081373 2.612190 4.435606 4.920434 1.763715 0.000000 8.495585 3.927122 2.036373 3.143168 1.010072 2.759303 6.974338 2.709968 3.308366 2.203015 4.490035 2.044973 5.147667 5.271219 6.093623 6.282538 7.018394 3.844018 4.160998 2.577459 2.625166 4.699640 5.192495 0.000000 4.875087 3.679770 4.504674 3.304510 4.318902 2.682178 3.868392 3.509335 4.413204 5.141470 2.762028 3.233885 2.158750 1.083749 3.378324 2.147348 3.365021 4.282335 5.179913 5.947340 5.716244 2.600774 3.772129 4.886794 0.000000 4.695767 7.317213 7.281893 3.525375 5.392790 5.339677 2.062894 6.624502 3.458594 4.963669 2.743044 4.719620 2.156471 3.382847 1.085768 3.814901 3.233550 2.979459 3.395130 5.603263 5.368199 3.660877 2.429644 6.388429 4.295055 0.000000 2.873928 5.711723 6.438449 5.302894 6.149422 5.030891 3.370274 5.641942 5.986016 6.789104 4.702679 5.359387 3.403772 2.162528 3.810705 1.081742 2.162627 5.418714 6.753749 7.764148 7.051455 4.838007 5.517741 6.709582 2.500728 4.895203 0.000000 C9H10ClN5O2 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 0 245.58159999999987 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;1;4;5;6;7;8;2;3;18;19;20;21;22;23;24;25;26;27/rA:27nCl0O0O0N0N0N0N0N0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:4.8645,-.7927,-.8788;-3.1388,-2.849,.522;-3.8728,-1.432,-.9501;-1.318,1.265,.6095;-2.7032,.9244,-1.0785;-2.2508,-.852,.5474;3.222,.9188,.2661;-3.1208,-1.7206,.0074;-1.1546,2.4481,-.2519;-2.389,2.357,-1.1579;-.3129,.9191,1.6169;-2.1446,.3775,.0112;.9817,.4259,1.0073;1.1316,-.8954,.5708;2.0612,1.2875,.8308;2.3254,-1.2946,-.0146;3.3239,-.3305,-.1352;-.2235,2.366,-.8228;-1.1288,3.3576,.3472;-3.2242,2.9451,-.7668;-2.1855,2.6559,-2.1846;-.7393,.1635,2.2749;-.1331,1.8185,2.2082;-3.5097,.4928,-1.507;.3199,-1.6039,.688;2.0004,2.3205,1.1596;2.4784,-2.3082,-.3601; 0.7212960 0.2172654 0.1875016 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= 761 RedAO= T EigKep= 1.87D-06 NBF= 761 NBsUse= 761 1.00D-06 EigRej= -1.00D+00 NBFU= 761 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= 857 857 857 857 857 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 1 1 -1233.57253902085 -1233.62730171756 -0.054762696706 -1233.62705342311 0.000248294450 -1233.62772699033 -0.000673567221 -1233.62774842715 -0.000021436816 -1233.62775282186 -0.000004394712 -1233.62775372187 -0.000000900005 -1233.62775378811 -0.000000066249 -1233.62775380340 -0.000000015285 -1233.62775380434 -0.000000000946 -1233.62775380440 -0.000000000059 -1233.62775380441 -0.000000000010 -1233.62775380 12 1.229163187657e+03 -5.482105949045e+03 1.727027902541e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245214777 LenY= 4244469145 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. PT15286.800S 2023-05-20T00:35:23.000 -101.55841 -19.15027 -19.14676 -14.56963 -14.36660 -14.35848 -14.34850 -14.33322 -10.31097 -10.27509 -10.22230 -10.22186 -10.22087 -10.21960 -10.20119 -10.20033 -10.19767 -9.47329 -7.23691 -7.22873 -7.22817 -1.23136 -1.04969 -1.03855 -0.97813 -0.94881 -0.92465 -0.86163 -0.82871 -0.78616 -0.77896 -0.72295 -0.68596 -0.65508 -0.64995 -0.62981 -0.59193 -0.56688 -0.54767 -0.53122 -0.52592 -0.51983 -0.51145 -0.49515 -0.49088 -0.47608 -0.45141 -0.44460 -0.43212 -0.41997 -0.41232 -0.40666 -0.40381 -0.39139 -0.37546 -0.35341 -0.34683 -0.32707 -0.32467 -0.31837 -0.30584 -0.29180 -0.28354 -0.27895 -0.26778 -0.25627 -0.07629 -0.05031 -0.03770 -0.00073 0.00530 0.01095 0.01752 0.02022 0.02687 0.03508 0.03807 0.04320 0.04471 0.05205 0.05853 0.06592 0.07070 0.07354 0.07593 0.08349 0.08846 0.09088 0.09494 0.09982 0.10603 0.10904 0.11196 0.11874 0.12312 0.12683 0.12923 0.13337 0.13434 0.14175 0.14265 0.14576 0.15083 0.15591 0.15833 0.16316 0.16525 0.17025 0.17237 0.17707 0.18216 0.18417 0.19006 0.19343 0.19784 0.19946 0.20297 0.20529 0.20959 0.21243 0.21715 0.22056 0.22399 0.22715 0.23091 0.23186 0.23462 0.23835 0.24287 0.24948 0.25315 0.25443 0.26066 0.26430 0.26853 0.27239 0.27658 0.28058 0.28497 0.28544 0.28973 0.29519 0.29557 0.30310 0.30420 0.30980 0.31291 0.31714 0.32067 0.32186 0.32601 0.33165 0.33554 0.34030 0.34539 0.34991 0.35411 0.35788 0.36366 0.36820 0.37613 0.38082 0.38186 0.38647 0.39246 0.39902 0.40394 0.41501 0.41734 0.42274 0.42773 0.42941 0.43606 0.44698 0.45198 0.45636 0.46255 0.47082 0.47504 0.48186 0.48667 0.49466 0.49875 0.50360 0.51333 0.52179 0.52808 0.53571 0.54455 0.54982 0.55153 0.56077 0.56587 0.57237 0.57691 0.58379 0.58754 0.58927 0.59253 0.59972 0.60110 0.60965 0.61568 0.61958 0.62502 0.62976 0.63917 0.64054 0.64595 0.65125 0.65462 0.65999 0.66684 0.66931 0.67068 0.67567 0.67749 0.68461 0.69286 0.69604 0.70634 0.71447 0.71744 0.72341 0.72756 0.74204 0.74642 0.75165 0.76069 0.76635 0.77124 0.77678 0.77885 0.78774 0.78900 0.79746 0.80139 0.81460 0.81563 0.82701 0.82967 0.84576 0.85575 0.85806 0.86328 0.86887 0.88659 0.89009 0.90543 0.91335 0.91873 0.92033 0.93358 0.93549 0.95330 0.95552 0.96027 0.97145 0.97512 0.98131 0.98796 1.00102 1.00653 1.01084 1.02481 1.02843 1.03375 1.04183 1.04859 1.05878 1.06297 1.06538 1.07596 1.08272 1.09267 1.09695 1.10699 1.11233 1.12128 1.12576 1.13388 1.13646 1.14152 1.14619 1.14868 1.15709 1.16395 1.17058 1.17461 1.18154 1.18751 1.19182 1.19533 1.20576 1.20870 1.21271 1.22800 1.23272 1.23876 1.24359 1.26002 1.26174 1.27052 1.27328 1.28442 1.28771 1.29274 1.29448 1.30808 1.31577 1.32464 1.32742 1.33896 1.35300 1.36000 1.36217 1.36745 1.37966 1.39685 1.39903 1.40826 1.40887 1.42097 1.42684 1.43908 1.44555 1.45015 1.45478 1.46094 1.47368 1.47834 1.48948 1.50088 1.50871 1.51496 1.52457 1.52932 1.54409 1.54663 1.55478 1.56004 1.57428 1.58004 1.59427 1.59925 1.60642 1.61131 1.63356 1.64105 1.65447 1.65891 1.66749 1.67553 1.68215 1.69272 1.71688 1.72161 1.72953 1.74656 1.75636 1.76525 1.78186 1.80217 1.80504 1.81290 1.83133 1.84591 1.86211 1.87213 1.87501 1.88940 1.89347 1.89978 1.91774 1.94106 1.94421 1.95755 1.96842 1.98274 2.01059 2.01974 2.02571 2.03182 2.04547 2.05614 2.07145 2.07587 2.08678 2.10374 2.11279 2.12112 2.14055 2.14624 2.15773 2.16198 2.17065 2.19130 2.19397 2.19966 2.21517 2.22905 2.24469 2.25585 2.26448 2.27323 2.28824 2.30458 2.32475 2.34124 2.35172 2.37543 2.41009 2.41941 2.43333 2.43802 2.46543 2.47297 2.48215 2.49171 2.50180 2.52427 2.54382 2.55523 2.57666 2.58966 2.59743 2.60985 2.61692 2.63279 2.66808 2.68009 2.68836 2.69878 2.70811 2.71681 2.73007 2.74316 2.77508 2.77797 2.79165 2.79791 2.82194 2.82519 2.83925 2.84935 2.85541 2.87850 2.88109 2.90450 2.91853 2.92783 2.93690 2.94412 2.94801 2.95511 2.96700 2.97476 2.98510 2.99958 3.00714 3.02300 3.03077 3.05422 3.06725 3.08819 3.09363 3.10128 3.11207 3.12302 3.14803 3.16240 3.16488 3.17758 3.18784 3.19750 3.21054 3.22462 3.22915 3.24572 3.24763 3.26202 3.26783 3.28305 3.29377 3.30613 3.31461 3.32016 3.34737 3.35187 3.35742 3.37000 3.37119 3.39146 3.40071 3.41195 3.42343 3.43052 3.45405 3.46320 3.48127 3.49850 3.51929 3.52279 3.54141 3.54956 3.56513 3.57186 3.57898 3.59135 3.59932 3.62163 3.62537 3.63298 3.64137 3.65851 3.67408 3.67890 3.69775 3.71606 3.72696 3.74029 3.75561 3.77231 3.77881 3.78961 3.79931 3.82869 3.86578 3.88024 3.91185 3.91820 3.93071 3.95708 3.95850 3.97341 3.99445 4.01137 4.02975 4.03468 4.05097 4.05871 4.07424 4.08929 4.10147 4.11409 4.13152 4.13997 4.16056 4.17290 4.17809 4.19648 4.21190 4.21867 4.23206 4.24690 4.24910 4.25393 4.26808 4.27968 4.28577 4.30564 4.31198 4.32911 4.33881 4.35521 4.36832 4.38339 4.39285 4.39872 4.41399 4.41931 4.44265 4.45788 4.46693 4.48117 4.50500 4.50767 4.51957 4.54472 4.54711 4.56115 4.57104 4.60178 4.61834 4.62254 4.65430 4.68974 4.69976 4.71176 4.72432 4.72994 4.74575 4.75442 4.79867 4.80352 4.84286 4.85247 4.86876 4.87186 4.88166 4.89312 4.91711 4.96949 4.98457 4.99138 5.03426 5.04473 5.06258 5.07348 5.08762 5.09932 5.12090 5.13954 5.15282 5.15780 5.17643 5.18548 5.22944 5.23451 5.28176 5.31297 5.32299 5.32571 5.34818 5.41071 5.42162 5.43165 5.46426 5.48279 5.52935 5.57927 5.62150 5.63477 5.68260 5.70727 5.71112 5.73547 5.75587 5.77200 5.81398 5.83686 5.84528 5.86840 5.88122 5.93348 5.94878 6.01447 6.06037 6.13979 6.16850 6.18380 6.32822 6.35897 6.36899 6.45404 6.66473 6.84904 7.09106 7.13218 7.14234 7.15928 7.20003 7.20390 7.22792 7.29158 7.31807 7.32515 7.34214 7.35717 7.38309 7.40145 7.40959 7.44517 7.47378 7.50139 7.51539 7.53221 7.54973 7.57090 7.60915 7.63223 7.64833 7.71876 7.74372 7.75614 7.78734 7.81132 7.86361 7.90575 7.91013 7.95811 8.01621 8.04536 8.13961 8.15869 8.20868 8.27239 8.28826 8.31662 8.34498 8.39409 8.43045 8.54760 8.62867 8.78569 10.01521 10.10775 10.33338 10.38799 10.41619 10.44115 10.44726 10.49595 10.54740 10.59040 10.65739 10.66652 10.70055 10.77051 10.80353 10.88915 10.92771 10.95846 11.12868 11.19119 11.28754 11.35151 11.46808 11.48349 11.67232 11.78503 14.30800 14.33306 14.34156 14.41996 14.57023 14.60977 14.65258 14.84260 15.06771 15.40328 24.21694 24.34417 24.46035 24.49622 24.88482 25.19010 25.20441 25.40419 25.66107 25.96034 26.83255 28.18776 36.04653 36.12067 36.19940 36.24446 36.32993 50.29119 50.44198 216.03538 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 Cl O O N N N N N C C C C C C C C C H H H H H H H H H H -0.414560 -0.539435 -0.480470 -0.695752 -0.954347 -0.438217 -0.976111 0.264187 0.019102 0.063122 -0.436972 1.445548 0.877528 0.140170 -0.009226 -0.014101 0.263858 0.179357 0.176936 0.164778 0.173457 0.200486 0.181469 0.280208 0.187746 0.172854 0.168386 -0.00000 -0.4769 9.9908 -0.0527 10.0023 -143.3343 -104.8580 -102.0211 -33.8375 6.3815 0.4936 -26.5965 11.8798 14.7167 -33.8375 6.3815 0.4936 -61.4600 70.9298 -6.0452 29.1511 78.1260 -6.0890 -12.2563 15.5053 -10.4868 11.7335 -5876.2380 -1462.0432 -518.6273 -377.4518 16.5642 -209.5261 20.4412 16.2735 -5.7286 -1268.2624 -958.8739 -318.9339 -36.7959 33.1013 -23.6901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 VALENTIN 2023-05-20T00:00:00.000 0 Single Point Imidacloprid/ CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1233.6277538 RMSD=4.529e-09 Dipole=-0.1530465,3.9289352,-0.1606854 Quadrupole=-20.4054174,9.2521451,11.1532723,-24.7513999,4.9044087,-0.1688654 PG=C01 [X(C9H10Cl1N5O2)] 0 4.8352539781 -0.8094113879 -0.7154820759 0 -3.2150810774 -2.7528161 0.5727750714 0 -3.903469659 -1.3819979217 -0.9637165668 0 -1.361152803 1.3472830772 0.5596619782 0 -2.7109685744 0.9592279742 -1.1467363239 0 -2.310639945 -0.7631582831 0.5494109239 0 3.1822816306 0.9536579407 0.3318870758 0 -3.1757263054 -1.643090928 0.0201145228 0 -1.1681286161 2.4984397647 -0.3380746824 0 -2.3825742735 2.3857117948 -1.2683161588 0 -0.3819666377 1.0286229849 1.6010473766 0 -2.1817380214 0.4460727228 -0.0262870763 0 0.9216222961 0.5044612882 1.0384555729 0 1.0698760312 -0.8323846795 0.6513367652 0 2.0123356394 1.3508672907 0.8569263279 0 2.2730365465 -1.2610626233 0.1074611536 0 3.2823520752 -0.3095524674 -0.0235993348 0 -0.2251729998 2.3892773112 -0.8844776069 0 -1.1479601102 3.4279420904 0.229676592 0 -3.2212613241 2.9935717123 -0.916831041 0 -2.1535102911 2.6471426358 -2.2998458044 0 -0.8295784587 0.2997816447 2.2748279748 0 -0.2077159477 1.9465629979 2.1648758253 0 -3.5112873951 0.5193851432 -1.5783296949 0 0.2497060703 -1.5300029309 0.7744748217 0 1.9530193984 2.3950957676 1.1484067758 0 2.4250311377 -2.2871983376 -0.1993098277