Gaussian 16 GINC-CIBELES2-184 PAULAPLA Optimization penconazole CONF16 water EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589392/Gau-6975.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589392/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF16/opt-b3l #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization penconazole CONF16 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7374 1.7297 1.3347 1.4446 1.331 1.3083 1.3116 1.3435 1.5328 1.5315 1.5131 1.0929 1.525 1.0901 1.0945 1.0879 1.0894 1.3944 1.3947 1.5218 1.0941 1.0929 1.3871 1.3842 1.0822 1.0904 1.0913 1.092 1.3832 1.0809 1.383 1.0806 1.0784 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.6732 109.6227 127.7391 102.222 101.6885 110.4 115.3511 106.8733 112.3068 105.5963 105.5669 114.23 110.5427 107.2577 109.45 108.9799 106.0257 111.3001 107.4753 108.7452 112.3773 109.4907 107.3049 125.9285 118.0077 116.0416 113.9192 109.9198 108.0547 109.7254 108.9992 105.8942 121.4856 115.9257 122.5824 123.0283 118.6438 118.3279 111.0074 112.4617 111.1058 106.9933 107.5247 107.5047 118.8956 120.3608 120.7433 118.5934 120.2703 121.1361 110.7734 122.8552 126.3507 119.1896 119.9544 120.8556 115.6707 121.2843 123.0424 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -170.8465 -1.2709 69.3484 -167.2069 -51.3479 -98.2059 25.2389 141.0978 1.6357 -179.9273 170.4071 -11.1559 0.5516 -178.8737 -1.1863 -179.5561 0.3786 179.7926 177.8184 -58.2228 56.9359 -53.5493 70.4094 -174.4319 63.4531 -172.5882 -57.4295 178.3662 57.7638 -61.3766 48.0997 -72.5027 168.3569 -66.4625 172.9351 53.7947 -62.2767 119.5118 65.4066 -112.8048 179.9867 1.7752 -64.0378 59.5663 174.6856 171.4194 -64.9764 50.1429 55.8842 179.4884 -65.3923 0.1966 -178.8525 178.4391 -0.61 178.9763 -1.0034 0.5881 -179.3915 -175.7528 64.4104 -56.1508 60.5379 -59.2989 -179.8601 -55.0027 -174.8395 64.5993 -178.8633 0.9449 0.2351 -179.9567 -0.1882 179.9446 179.7915 -0.0757 179.9898 0.2027 0.1824 -179.6047 179.9891 -0.2254 -0.1449 179.6406 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1595.1917768121 33 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= 502 RedAO= T EigKep= 1.20D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.68D-07 NBFU= 500 Berny optimization. local minimum Step number 12 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00281 0.00407 0.00475 0.00557 0.00690 0.01176 0.01610 0.01805 0.02065 0.02236 0.02257 0.02276 0.02303 0.02307 0.02310 0.02592 0.02668 0.02767 0.03044 0.03400 0.03578 0.03845 0.04434 0.04856 0.04891 0.05126 0.05413 0.05527 0.05593 0.06110 0.06262 0.08591 0.08631 0.09570 0.12390 0.12681 0.13028 0.15886 0.15952 0.15992 0.16001 0.16007 0.16011 0.16047 0.16121 0.18928 0.19963 0.21437 0.22075 0.22420 0.22879 0.23470 0.24586 0.24901 0.24973 0.25255 0.26959 0.27527 0.29452 0.30110 0.30232 0.31319 0.32036 0.32265 0.33697 0.34314 0.34335 0.34500 0.34525 0.34599 0.34753 0.34901 0.34958 0.35698 0.35795 0.35905 0.36014 0.36196 0.36265 0.36445 0.39169 0.40290 0.43151 0.45938 0.47790 0.48281 0.49769 0.51274 0.53344 0.54770 0.55263 0.60562 0.64098 -1.84206763e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34461 3.33288 2.57218 2.75949 2.53716 2.49903 2.51078 2.57257 2.91831 2.91433 2.87689 2.06338 2.89813 2.06284 2.07136 2.05803 2.06010 2.64729 2.65027 2.89317 2.07109 2.06966 2.63241 2.62713 2.04766 2.06726 2.06627 2.06969 2.62250 2.04347 2.62393 2.04497 2.03804 2.03869 2.12496 1.90993 2.23247 1.79203 1.78934 1.91964 2.02635 1.86760 1.94836 1.85024 1.83959 1.99729 1.92366 1.86526 1.90815 1.90605 1.85787 1.94961 1.86627 1.88713 1.95164 1.91595 1.89085 2.20169 2.05660 2.02390 1.98896 1.90998 1.88625 1.91231 1.90727 1.85410 2.12380 2.01655 2.14280 2.14765 2.06546 2.07007 1.93650 1.94967 1.93576 1.87676 1.88206 1.88025 2.06893 2.10332 2.11092 2.06549 2.10673 2.11096 1.92880 2.14156 2.21279 2.07535 2.09026 2.11757 2.00434 2.12513 2.15368 -2.98780 -0.02235 1.29589 -2.84684 -0.81411 -1.63468 0.50578 2.53851 0.02605 -3.12520 2.97763 -0.17362 0.01210 -3.12196 -0.01724 3.13450 0.00276 3.13669 -3.05016 -0.89127 1.12071 -0.81694 1.34195 -2.92926 1.23082 -2.89347 -0.88150 -3.07345 1.11883 -0.98030 0.93414 -1.15676 3.02729 -1.06022 3.13206 1.03292 -1.03632 2.15531 1.18269 -1.90886 -3.09954 0.09209 -1.05366 1.09402 3.10593 3.06235 -1.07315 0.93875 1.03599 -3.09951 -1.08760 0.03341 -3.09940 3.12579 -0.00702 3.10133 -0.03704 0.00468 -3.13370 -3.06818 1.12106 -0.97681 1.06859 -1.02535 -3.12322 -0.95626 -3.05020 1.13511 -3.12770 0.00916 0.00561 -3.14071 -0.00099 -3.13941 3.13737 -0.00104 3.13792 -0.00152 0.00108 -3.13836 -3.14012 -0.00070 -0.00172 3.13771 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 -0.00001 -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 -0.00005 -0.00005 -0.00001 0.00000 0.00004 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00007 0.00001 0.00008 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00003 -0.00005 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00001 0.00014 0.00005 0.00013 0.00018 0.00018 0.00023 0.00029 0.00029 -0.00004 -0.00009 -0.00014 -0.00018 -0.00005 -0.00001 0.00001 0.00006 0.00003 -0.00001 -0.00020 -0.00023 -0.00021 -0.00016 -0.00018 -0.00017 -0.00017 -0.00020 -0.00019 -0.00022 -0.00027 -0.00026 -0.00019 -0.00024 -0.00023 -0.00023 -0.00028 -0.00026 -0.00010 -0.00019 -0.00010 -0.00019 -0.00008 -0.00017 0.00001 0.00001 -0.00000 0.00003 0.00003 0.00002 0.00003 0.00003 0.00002 -0.00008 -0.00009 0.00001 0.00000 0.00009 0.00008 0.00001 0.00000 -0.00003 -0.00002 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-0.00023 -0.00029 -0.00001 -0.00002 -0.00004 0.00007 0.00006 0.00004 0.00020 0.00015 0.00013 0.00008 0.00030 0.00007 -0.00002 0.00003 -0.00018 0.00005 0.00004 0.00003 0.00003 0.00006 0.00005 0.00005 0.00002 0.00001 0.00001 -0.00010 -0.00007 -0.00010 -0.00011 -0.00008 -0.00011 -0.00008 -0.00005 -0.00007 0.00002 0.00003 0.00005 0.00006 0.00004 0.00005 0.00002 0.00004 0.00004 0.00003 0.00006 0.00006 0.00003 0.00005 0.00006 -0.00003 -0.00001 -0.00004 -0.00002 0.00001 0.00003 0.00002 0.00003 0.00012 0.00010 0.00010 0.00009 0.00008 0.00008 0.00009 0.00007 0.00007 0.00002 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00005 0.00004 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00003 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00003 -0.00003 0.00003 0.00002 -0.00001 0.00002 -0.00008 0.00002 0.00008 -0.00002 -0.00002 0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00009 -0.00024 0.00012 0.00016 0.00015 0.00031 0.00035 0.00033 0.00016 0.00007 -0.00001 -0.00010 0.00025 0.00006 -0.00001 0.00009 -0.00016 0.00004 -0.00016 -0.00020 -0.00018 -0.00010 -0.00013 -0.00012 -0.00015 -0.00019 -0.00017 -0.00033 -0.00035 -0.00036 -0.00030 -0.00032 -0.00033 -0.00031 -0.00033 -0.00034 -0.00008 -0.00016 -0.00004 -0.00013 -0.00004 -0.00013 0.00002 0.00005 0.00004 0.00006 0.00009 0.00008 0.00006 0.00008 0.00008 -0.00011 -0.00010 -0.00003 -0.00002 0.00010 0.00011 0.00003 0.00003 0.00009 0.00008 0.00008 0.00007 0.00006 0.00006 0.00006 0.00005 0.00005 0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00002 0.00005 0.00005 -0.00002 -0.00001 -0.00002 -0.00002 3.34462 3.33288 2.57219 2.75951 2.53717 2.49902 2.51077 2.57258 2.91831 2.91431 2.87688 2.06338 2.89814 2.06283 2.07136 2.05803 2.06009 2.64729 2.65026 2.89316 2.07109 2.06966 2.63241 2.62713 2.04766 2.06725 2.06626 2.06969 2.62250 2.04347 2.62391 2.04497 2.03804 2.03869 2.12492 1.90990 2.23251 1.79204 1.78933 1.91966 2.02627 1.86762 1.94844 1.85021 1.83957 1.99730 1.92364 1.86528 1.90814 1.90605 1.85789 1.94959 1.86627 1.88712 1.95168 1.91594 1.89085 2.20171 2.05659 2.02390 1.98897 1.90998 1.88623 1.91232 1.90726 1.85410 2.12383 2.01653 2.14280 2.14766 2.06545 2.07007 1.93650 1.94968 1.93575 1.87677 1.88206 1.88025 2.06893 2.10333 2.11091 2.06548 2.10672 2.11097 1.92882 2.14155 2.21277 2.07535 2.09026 2.11758 2.00434 2.12515 2.15368 -2.98789 -0.02259 1.29601 -2.84668 -0.81396 -1.63437 0.50613 2.53884 0.02621 -3.12513 2.97763 -0.17372 0.01235 -3.12191 -0.01725 3.13459 0.00261 3.13673 -3.05032 -0.89146 1.12053 -0.81703 1.34182 -2.92937 1.23067 -2.89366 -0.88167 -3.07378 1.11849 -0.98066 0.93384 -1.15708 3.02695 -1.06053 3.13173 1.03258 -1.03640 2.15514 1.18265 -1.90899 -3.09958 0.09196 -1.05364 1.09407 3.10598 3.06241 -1.07307 0.93884 1.03605 -3.09943 -1.08752 0.03330 -3.09950 3.12576 -0.00704 3.10143 -0.03693 0.00470 -3.13366 -3.06809 1.12114 -0.97673 1.06866 -1.02529 -3.12316 -0.95620 -3.05015 1.13517 -3.12769 0.00914 0.00560 -3.14074 -0.00100 -3.13941 3.13735 -0.00105 3.13795 -0.00150 0.00113 -3.13831 -3.14014 -0.00071 -0.00174 3.13769 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001092 0.000236 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.024826e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7699 1.7637 1.3611 1.4603 1.3426 1.3224 1.3286 1.3613 1.5443 1.5422 1.5224 1.0919 1.5336 1.0916 1.0961 1.0891 1.0902 1.4009 1.4025 1.531 1.096 1.0952 1.393 1.3902 1.0836 1.0939 1.0934 1.0952 1.3878 1.0814 1.3885 1.0822 1.0785 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.751 109.4309 127.9114 102.6757 102.5215 109.9871 116.1014 107.0056 111.6329 106.0107 105.4006 114.4363 110.2179 106.8716 109.3292 109.2086 106.4484 111.7042 106.9296 108.1248 111.8208 109.7756 108.3379 126.1477 117.8343 115.961 113.9592 109.4337 108.0743 109.5673 109.2786 106.2321 121.685 115.5396 122.7736 123.0512 118.3422 118.6063 110.9532 111.708 110.9107 107.5304 107.8342 107.7306 118.5412 120.5115 120.9468 118.3441 120.7067 120.949 110.5118 122.7021 126.7835 118.909 119.7631 121.3278 114.8403 121.7612 123.3971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -171.1881 -1.2806 74.2492 -163.1117 -46.645 -93.6602 28.979 145.4457 1.4925 -179.0609 170.6057 -9.9477 0.6934 -178.8753 -0.988 179.5935 0.1584 179.7192 -174.7611 -51.0659 64.212 -46.8071 76.8882 -167.834 70.5209 -165.7838 -50.506 -176.0957 64.1043 -56.1673 53.5225 -66.2776 173.4509 -60.7464 179.4536 59.182 -59.3768 123.49 67.7634 -109.3698 -177.5906 5.2762 -60.3703 62.6829 177.9568 175.4596 -61.4872 53.7867 59.3579 -177.5888 -62.315 1.9143 -177.5828 179.0947 -0.4024 177.6934 -2.1222 0.268 -179.5477 -175.794 64.232 -55.9672 61.2257 -58.7484 -178.9476 -54.7895 -174.7636 65.0372 -179.2042 0.5248 0.3215 -179.9495 -0.0569 -179.8749 179.7582 -0.0597 179.7898 -0.0871 0.062 -179.8149 -179.9158 -0.04 -0.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0405227413 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328810 0.000000 4.001246 6.449344 0.000000 5.201514 6.821253 1.334732 0.000000 5.081998 6.027025 2.174893 2.244890 0.000000 3.199991 6.046624 2.457601 3.079392 4.323907 0.000000 3.352397 6.887443 3.801620 4.488742 5.775367 1.532800 0.000000 3.362998 6.788208 1.444612 2.427607 3.571586 1.531516 2.516261 0.000000 2.737443 4.536310 2.859151 3.493326 4.057070 1.513139 2.573943 2.528704 0.000000 4.117155 6.765512 5.022874 5.533905 6.824958 2.567811 1.524980 3.903010 3.069319 0.000000 1.737407 3.976892 3.529888 4.436059 4.380374 2.590383 3.265645 3.230242 1.394410 3.734556 0.000000 3.996202 3.978557 3.449985 3.609077 4.158689 2.493368 3.618370 3.526414 1.394720 3.738856 2.365852 0.000000 5.420922 7.233209 5.443669 5.595475 7.182913 3.140892 2.554076 4.514085 3.705646 1.521800 4.704716 3.891479 0.000000 2.655207 2.690475 4.517171 5.285553 4.795882 3.861042 4.565190 4.502976 2.439628 4.771727 1.387146 2.755038 5.628555 0.000000 4.498126 2.700613 4.454171 4.601343 4.591851 3.796046 4.828129 4.723413 2.442512 4.775678 2.762942 1.384219 4.957360 2.405868 0.000000 3.917517 5.944375 1.330962 2.178564 1.311631 3.391175 4.724005 2.492395 3.263072 5.888044 3.484569 3.782554 6.448531 4.171756 4.428637 0.000000 3.951817 1.729670 4.897648 5.343617 4.886323 4.317151 5.199396 5.108446 2.806673 5.202477 2.385734 2.379322 5.721589 1.383205 1.383005 4.589640 0.000000 5.676438 6.545781 2.057280 1.308265 1.343541 4.086748 5.573902 3.445035 4.093218 6.562353 4.811154 3.994510 6.654874 5.375326 4.646189 2.059005 5.292098 0.000000 4.262091 6.375499 2.703877 2.821556 4.479078 1.092862 2.125150 2.107103 2.090813 2.803125 3.413115 2.468094 2.799561 4.526464 3.852211 3.800766 4.684187 3.919307 0.000000 2.685119 6.978997 4.085578 5.018517 5.992366 2.170379 1.090128 2.749131 2.923328 2.149666 3.147596 4.181027 3.477731 4.455894 5.249547 4.809059 5.345034 6.014212 3.039297 0.000000 4.231029 7.908776 4.041537 4.598108 6.161362 2.131392 1.094503 2.689694 3.476252 2.146906 4.272225 4.423073 2.762456 5.602388 5.719665 5.135057 6.201683 5.809218 2.395556 1.745021 0.000000 2.729915 6.907218 2.052872 3.282912 3.889790 2.190353 2.772080 1.087891 2.911249 4.222122 3.142730 4.124253 5.123031 4.421714 5.177257 2.625989 5.283541 4.096160 3.039261 2.557532 3.031357 0.000000 4.277891 7.819741 2.070072 2.668038 4.213187 2.155390 2.757995 1.089404 3.453723 4.173474 4.264415 4.342253 4.608399 5.563355 5.623565 3.266607 6.125722 3.850403 2.382556 3.096893 2.475642 1.753674 0.000000 3.730002 5.846529 5.191087 5.761770 6.752541 2.817808 2.158609 4.233381 2.738389 1.094118 3.151458 3.317438 2.153348 3.973849 4.110362 5.852264 4.377893 6.630986 3.184551 2.516187 3.055791 4.466369 4.741595 0.000000 4.558633 7.570820 5.892619 6.481369 7.768349 3.484221 2.133812 4.649076 4.043000 1.092927 4.503965 4.797334 2.143200 5.522933 5.768911 6.753364 6.071356 7.547464 3.791924 2.392801 2.486420 4.809408 4.810499 1.745436 0.000000 4.869190 4.823787 3.572901 3.368965 4.381087 2.652363 3.784644 3.687616 2.136192 3.846210 3.351122 1.082156 3.591763 3.837100 2.123374 4.155647 3.353660 3.875419 2.158097 4.564855 4.383910 4.502104 4.286143 3.656178 4.936760 0.000000 6.125521 7.484043 6.467140 6.593393 8.114661 4.144913 3.495088 5.567177 4.488802 2.166703 5.368187 4.520023 1.090407 6.126600 5.386389 7.414729 6.120948 7.597346 3.824522 4.294447 3.745769 6.133002 5.695532 2.504604 2.458367 4.238213 0.000000 5.458345 6.651624 4.959176 4.929132 6.508833 2.892969 2.878267 4.287921 3.273796 2.185371 4.446597 3.132390 1.091303 5.271655 4.203335 5.932290 5.155429 5.900421 2.293959 3.886154 3.184401 5.046118 4.470328 2.518771 3.070163 2.640068 1.753707 0.000000 6.011619 8.210881 5.614375 5.681509 7.493758 3.480197 2.795856 4.617936 4.385154 2.169151 5.456590 4.649982 1.092023 6.501046 5.828446 6.754903 6.646086 6.849270 3.015899 3.750490 2.556253 5.273927 4.450902 3.068412 2.521765 4.218018 1.760287 1.760784 0.000000 2.765841 2.839405 5.274628 6.154293 5.415840 4.734898 5.289358 5.237303 3.412923 5.508075 2.146681 3.835914 6.503915 1.080909 3.387462 4.764694 2.147140 6.169638 5.499602 4.987384 6.332980 4.961410 6.305437 4.669626 6.128276 4.917989 6.956622 6.243709 7.380992 0.000000 5.578680 2.863474 5.174748 5.077683 5.089519 4.635925 5.685698 5.568368 3.413594 5.509948 3.843498 2.142876 5.439573 3.389838 1.080646 5.159118 2.150830 5.001865 4.487170 6.208872 6.512086 6.123194 6.395150 4.872323 6.515461 2.442528 5.758526 4.572041 6.295777 4.287385 0.000000 3.302714 5.847143 2.119364 3.204474 2.135424 3.707521 4.838467 2.817124 3.446843 6.023955 3.244506 4.197538 6.809973 3.877062 4.717303 1.078382 4.565428 3.116484 4.362701 4.682452 5.341560 2.519900 3.680040 5.901578 6.793319 4.777426 7.747555 6.414021 7.176939 4.253966 5.562869 0.000000 6.703282 6.995916 3.095343 2.083225 2.132638 4.959475 6.448393 4.430040 4.936120 7.337172 5.720252 4.593069 7.251913 6.167025 5.120231 3.101177 5.887486 1.078421 4.619197 6.976381 6.638556 5.145906 4.727287 7.410255 8.352503 4.308573 8.147899 6.406902 7.415948 6.984071 5.263093 4.129927 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3692038 0.2939135 0.2278850 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384741 0.000000 4.230942 6.526086 0.000000 5.487497 7.091308 1.361139 0.000000 5.458149 6.131535 2.195002 2.261558 0.000000 3.240688 6.097113 2.485234 3.168216 4.356864 0.000000 3.337457 6.978664 3.832543 4.534813 5.835332 1.544305 0.000000 3.452651 6.808305 1.460259 2.465144 3.608880 1.542199 2.528117 0.000000 2.774820 4.578362 2.923764 3.687708 4.140535 1.522385 2.602164 2.535177 0.000000 3.927220 6.797776 5.069079 5.653018 6.877633 2.587739 1.533625 3.924543 3.052802 0.000000 1.769894 4.013010 3.664590 4.688970 4.604371 2.606942 3.282437 3.258503 1.400885 3.634058 0.000000 4.040526 4.017198 3.437534 3.769246 4.099533 2.505669 3.676941 3.508817 1.402464 3.815672 2.376869 0.000000 5.206207 7.056781 5.475042 5.709717 7.143185 3.129964 2.569615 4.570692 3.570754 1.530998 4.492873 3.805855 0.000000 2.683081 2.720829 4.635918 5.558568 5.015809 3.883406 4.602224 4.521062 2.452690 4.698705 1.393013 2.770359 5.399070 0.000000 4.543002 2.733117 4.453488 4.791345 4.546231 3.814530 4.896421 4.706499 2.454861 4.844101 2.775532 1.390220 4.832838 2.420260 0.000000 4.226491 5.910701 1.342609 2.207078 1.328648 3.394563 4.772792 2.518779 3.264143 5.903227 3.606770 3.643809 6.393244 4.253799 4.284197 0.000000 3.984648 1.763685 4.950858 5.582645 4.974353 4.333741 5.252967 5.100764 2.814714 5.199565 2.390334 2.386133 5.525932 1.387768 1.388521 4.541532 0.000000 6.045547 6.833952 2.095585 1.322428 1.361347 4.169451 5.640925 3.496854 4.283629 6.677419 5.107602 4.109748 6.712698 5.699100 4.805733 2.098301 5.548775 0.000000 4.300155 6.421847 2.689069 2.869511 4.429500 1.091891 2.136217 2.121205 2.095894 2.882331 3.424909 2.476537 2.860502 4.544654 3.866660 3.738281 4.696891 3.931023 0.000000 2.713764 7.154410 4.094569 5.033122 6.082983 2.177534 1.091605 2.698139 2.999669 2.156816 3.237287 4.284630 3.496471 4.575038 5.380578 4.882511 5.477047 6.082562 3.038877 0.000000 4.291139 7.975711 4.073871 4.574992 6.200353 2.137500 1.096116 2.754642 3.490714 2.158616 4.308408 4.431619 2.807627 5.645286 5.740930 5.204559 6.232141 5.809817 2.357431 1.752333 0.000000 2.783914 6.828504 2.060244 3.309270 3.928744 2.193864 2.823429 1.089065 2.857439 4.228140 3.096532 4.043358 5.162719 4.351193 5.079647 2.654968 5.184198 4.142551 3.049613 2.553063 3.197739 0.000000 4.308212 7.860289 2.076353 2.663669 4.242566 2.168979 2.729282 1.090156 3.471570 4.202692 4.278566 4.365144 4.750410 5.578395 5.644488 3.300061 6.137416 3.871215 2.438148 2.947555 2.506024 1.766797 0.000000 3.407623 5.924844 5.247069 5.952580 6.840600 2.854509 2.161397 4.223654 2.752460 1.095976 3.003741 3.495769 2.160797 3.877181 4.278440 5.857642 4.420725 6.824819 3.319679 2.493710 3.062674 4.380473 4.738190 0.000000 4.415549 7.673871 5.936985 6.561596 7.840429 3.506866 2.143298 4.668118 4.065860 1.095215 4.469110 4.899192 2.156539 5.521246 5.881938 6.801814 6.133253 7.644049 3.842103 2.423198 2.478910 4.846214 4.802931 1.752629 0.000000 4.911644 4.865811 3.497478 3.445077 4.206525 2.657196 3.844336 3.655157 2.141011 3.984183 3.361512 1.083574 3.604490 3.853894 2.132919 3.946184 3.364423 3.867214 2.161643 4.649392 4.373203 4.424028 4.310395 3.919497 5.073854 0.000000 5.855485 7.284038 6.507364 6.737564 8.083826 4.145873 3.512915 5.621167 4.364686 2.176815 5.132465 4.466548 1.093945 5.863267 5.280959 7.357031 5.912866 7.683984 3.908346 4.315418 3.785820 6.155658 5.833488 2.516970 2.471891 4.307270 0.000000 5.194171 6.352626 4.979538 5.088685 6.423081 2.862066 2.881446 4.336940 3.056653 2.185838 4.146074 2.948938 1.093421 4.933713 3.962937 5.816441 4.838300 5.968879 2.385233 3.876684 3.234230 5.040844 4.647498 2.512243 3.077131 2.607301 1.764333 0.000000 5.878308 8.017247 5.620510 5.701263 7.408273 3.444105 2.807371 4.688472 4.240295 2.177253 5.282281 4.497326 1.095233 6.300329 5.646496 6.696263 6.437717 6.811165 2.989190 3.783276 2.601130 5.377837 4.617483 3.076557 2.537142 4.107038 1.769219 1.767629 0.000000 2.785735 2.863595 5.420722 6.444614 5.705320 4.758462 5.318591 5.265047 3.426652 5.398738 2.153925 3.851694 6.246710 1.081357 3.401956 4.909026 2.153752 6.534142 5.518482 5.103187 6.383445 4.903329 6.318423 4.502787 6.094238 4.935237 6.645874 5.882624 7.171438 0.000000 5.624968 2.884290 5.142302 5.237568 4.957361 4.659270 5.767275 5.546803 3.430257 5.623353 3.857659 2.154116 5.361096 3.402598 1.082152 4.955996 2.155118 5.101643 4.509039 6.348085 6.534078 6.020999 6.422472 5.108628 6.667734 2.461705 5.714242 4.390147 6.129168 4.299246 0.000000 3.585547 5.614529 2.128459 3.233598 2.155109 3.670639 4.882357 2.838645 3.332102 5.983159 3.237511 3.931400 6.686868 3.789506 4.406196 1.078486 4.326336 3.155793 4.267542 4.775912 5.451751 2.558288 3.729095 5.798433 6.818113 4.479613 7.603248 6.195402 7.096917 4.249057 5.199465 0.000000 7.090231 7.396092 3.135644 2.101102 2.152662 5.058320 6.518253 4.484198 5.166973 7.479939 6.056688 4.781761 7.340930 6.557749 5.376992 3.140399 6.237473 1.078829 4.653474 7.044065 6.615464 5.191538 4.745254 7.660738 8.462303 4.374575 8.278078 6.531583 7.376292 7.416232 5.474459 4.169453 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606969 0.2906480 0.2198504 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1577.3112946528 33 33 33 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 -0.0398615647 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1575.5414008836 33 33 33 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 -0.0401525025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1578.0235187699 33 33 33 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 -0.0404316196 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1577.7132993786 33 33 33 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 -0.0402346907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1580.7746607700 33 33 33 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 -0.0405363244 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1579.4671670528 33 33 33 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 -0.0404867573 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1579.5681646590 33 33 33 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 -0.0404783906 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1579.5564085844 33 33 33 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 -0.0404910462 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1579.5347985462 33 33 33 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 -0.0404866271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1579.4930702615 33 33 33 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 -0.0404833218 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1579.5077842347 33 33 33 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 -0.0404832511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 502 RedAO= T EigKep= 1.44D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.77D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.85825255761 -1589.05328152290 -0.195028965284 -1589.31862722653 -0.265345703635 -1589.32909691936 -0.010469692832 -1589.33863996951 -0.009543050151 -1589.33894656898 -0.000306599467 -1589.33898608997 -0.000039520992 -1589.33898899144 -0.000002901467 -1589.33898922137 -0.000000229933 -1589.33898925000 -0.000000028632 -1589.33898925272 -0.000000002714 -1589.33898925318 -0.000000000457 -1589.33898925328 -0.000000000109 -1589.33898925332 -0.000000000035 -1589.33898925313 0.000000000186 -1589.33898925 15 1.584782054888e+03 -6.931000808241e+03 2.161723950856e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. -1.19335628e+00 -1.48773017e+00 1.91640326e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003668752 0.001067632 -0.014288298 0.014685061 0.002794265 0.002028437 -0.004311629 0.005235464 -0.010500795 -0.012107365 0.000194253 0.013762554 0.013160052 -0.008039703 0.000628878 -0.002235088 0.000130849 0.003688993 -0.002722260 0.000399512 -0.003183288 -0.006500019 0.002166416 -0.005927417 -0.001864313 0.000311283 0.001313169 0.000453092 0.003216090 -0.001351469 0.002253762 -0.000108618 0.005217121 -0.002027917 -0.000660941 0.004601730 -0.000344960 0.000601327 0.004123452 0.003286643 0.001202129 -0.003361964 0.000346336 -0.000455982 0.005075062 0.004438697 0.004358807 -0.016303709 -0.007306634 -0.001423003 -0.001437970 0.004108854 -0.011089174 0.015100820 0.000623187 -0.000032213 -0.000330015 0.000794871 -0.000131969 -0.000854149 -0.001473705 -0.000489184 0.000292339 0.001016413 0.000082503 -0.000292608 -0.000781700 -0.000617560 0.000734759 0.001511467 -0.000236192 -0.000282186 -0.001025440 0.001123820 -0.000824326 -0.001098927 -0.000143794 0.000475364 0.000094554 0.002467266 0.000822791 0.001442051 -0.001372488 0.000170754 -0.002075918 -0.000857364 -0.000195149 0.000335638 0.000044369 -0.000426458 0.001104970 0.000118292 0.000921736 -0.000281510 0.000574751 -0.000069105 0.000170485 -0.000430844 0.000670947 0.016303709 0.004715291 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.34267159395 -1589.34267229904 -0.000000705085 -1589.34267230244 -0.000000003399 -1589.34267230728 -0.000000004844 -1589.34267230744 -0.000000000162 -1589.34267230733 0.000000000114 -1589.34267230755 -0.000000000221 -1589.34267231 7 1.584198673148e+03 -6.899005577318e+03 2.145991615907e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT35203.600S Tue Jul 27 20:15:39 2021 -8.61331568e-01 -1.60361605e+00 6.07619613e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3426723 8.114E-9 5.686E-6 0.3783083,-9.1967693,8.818461,0.352855,1.2048995,2.1178333 C01 [X(C13H15Cl2N3)] -1.4013937 1.1084927 -0.3528571 0.000000439 -0.000003199 -0.000010851 0.000009712 0.000002877 0.000003616 0.000009732 -0.000005846 -0.000016681 0.000005346 0.000007681 0.000018787 0.000011682 0.000001299 0.000001034 -0.000001908 -0.000009739 -0.000004719 0.000001637 -0.000001352 -0.000003829 -0.000008795 0.000011401 0.000006129 -0.000000533 -0.000001441 -0.000003266 0.000002754 0.000001205 -0.000003008 0.000002878 -0.000003982 0.000017135 -0.000002428 0.000001220 -0.000000153 0.000000870 0.000002869 -0.000002095 0.000002379 0.000002204 -0.000007732 0.000006012 0.000003685 0.000002369 -0.000001971 0.000003603 0.000015540 -0.000015425 -0.000003472 0.000004276 -0.000016899 -0.000004262 -0.000004894 0.000000638 0.000000445 0.000000275 0.000002023 -0.000001542 -0.000002198 -0.000000767 -0.000000672 -0.000003389 0.000000733 -0.000005389 -0.000000731 -0.000000019 -0.000001818 0.000001028 0.000000087 -0.000000596 -0.000003281 -0.000000365 -0.000000181 -0.000004891 -0.000001850 0.000001055 0.000001287 -0.000001896 0.000001461 -0.000004759 -0.000001993 0.000003073 -0.000002551 -0.000002673 0.000000609 -0.000003987 0.000002162 -0.000002246 0.000002025 -0.000003057 0.000001350 0.000001836 0.000001315 -0.000001541 0.000003493 0.000000180 0.000001237 0.000004186 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-184 PAULAPLA Optimization penconazole CONF16 water EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF16/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7699 1.7637 1.3611 1.4603 1.3426 1.3224 1.3286 1.3613 1.5443 1.5422 1.5224 1.0919 1.5336 1.0916 1.0961 1.0891 1.0902 1.4009 1.4025 1.531 1.096 1.0952 1.393 1.3902 1.0836 1.0939 1.0934 1.0952 1.3878 1.0814 1.3885 1.0822 1.0785 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.751 109.4309 127.9114 102.6757 102.5215 109.9871 116.1014 107.0056 111.6329 106.0107 105.4006 114.4363 110.2179 106.8716 109.3292 109.2086 106.4484 111.7042 106.9296 108.1248 111.8208 109.7756 108.3379 126.1477 117.8343 115.961 113.9592 109.4337 108.0743 109.5673 109.2786 106.2321 121.685 115.5396 122.7736 123.0512 118.3422 118.6063 110.9532 111.708 110.9107 107.5304 107.8342 107.7306 118.5412 120.5115 120.9468 118.3441 120.7067 120.949 110.5118 122.7021 126.7835 118.909 119.7631 121.3278 114.8403 121.7612 123.3971 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -171.1881 -1.2806 74.2492 -163.1117 -46.645 -93.6602 28.979 145.4457 1.4925 -179.0609 170.6057 -9.9477 0.6934 -178.8753 -0.988 179.5935 0.1584 179.7192 -174.7611 -51.0659 64.212 -46.8071 76.8882 -167.834 70.5209 -165.7838 -50.506 -176.0957 64.1043 -56.1673 53.5225 -66.2776 173.4509 -60.7464 179.4536 59.182 -59.3768 123.49 67.7634 -109.3698 -177.5906 5.2762 -60.3703 62.6829 177.9568 175.4596 -61.4872 53.7867 59.3579 -177.5888 -62.315 1.9143 -177.5828 179.0947 -0.4024 177.6934 -2.1222 0.268 -179.5477 -175.794 64.232 -55.9672 61.2257 -58.7484 -178.9476 -54.7895 -174.7636 65.0372 -179.2042 0.5248 0.3215 -179.9495 -0.0569 -179.8749 179.7582 -0.0597 179.7898 -0.0871 0.062 -179.8149 -179.9158 -0.04 -0.0984 179.7774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00227 0.00313 0.00343 0.00493 0.00603 0.00767 0.01136 0.01281 0.01672 0.01761 0.02043 0.02369 0.02448 0.02502 0.02662 0.02939 0.03550 0.03612 0.03721 0.03806 0.03885 0.04128 0.04234 0.04351 0.04500 0.04667 0.05109 0.05429 0.05728 0.06196 0.07098 0.07267 0.07383 0.08226 0.10615 0.11228 0.11272 0.11817 0.11967 0.12002 0.12041 0.12369 0.12805 0.14118 0.14900 0.15318 0.15826 0.16511 0.17718 0.18317 0.19465 0.19553 0.20347 0.21796 0.22114 0.22641 0.23891 0.24432 0.25157 0.25366 0.25810 0.26989 0.28319 0.29215 0.30543 0.32289 0.32507 0.32805 0.32973 0.33208 0.33356 0.33633 0.33885 0.34114 0.34498 0.35001 0.35857 0.36234 0.36404 0.36889 0.37037 0.37372 0.37512 0.37597 0.40178 0.41666 0.41768 0.45367 0.46323 0.48445 0.50226 0.54534 0.54872 Angle between quadratic step and forces= 67.59 degrees. 1 2 0.00021907 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34461 3.33288 2.57218 2.75949 2.53716 2.49903 2.51078 2.57257 2.91831 2.91433 2.87689 2.06338 2.89813 2.06284 2.07136 2.05803 2.06010 2.64729 2.65027 2.89317 2.07109 2.06966 2.63241 2.62713 2.04766 2.06726 2.06627 2.06969 2.62250 2.04347 2.62393 2.04497 2.03804 2.03869 2.12496 1.90993 2.23247 1.79203 1.78934 1.91964 2.02635 1.86760 1.94836 1.85024 1.83959 1.99729 1.92366 1.86526 1.90815 1.90605 1.85787 1.94961 1.86627 1.88713 1.95164 1.91595 1.89085 2.20169 2.05660 2.02390 1.98896 1.90998 1.88625 1.91231 1.90727 1.85410 2.12380 2.01655 2.14280 2.14765 2.06546 2.07007 1.93650 1.94967 1.93576 1.87676 1.88206 1.88025 2.06893 2.10332 2.11092 2.06549 2.10673 2.11096 1.92880 2.14156 2.21279 2.07535 2.09026 2.11757 2.00434 2.12513 2.15368 -2.98780 -0.02235 1.29589 -2.84684 -0.81411 -1.63468 0.50578 2.53851 0.02605 -3.12520 2.97763 -0.17362 0.01210 -3.12196 -0.01724 3.13450 0.00276 3.13669 -3.05016 -0.89127 1.12071 -0.81694 1.34195 -2.92926 1.23082 -2.89347 -0.88150 -3.07345 1.11883 -0.98030 0.93414 -1.15676 3.02729 -1.06022 3.13206 1.03292 -1.03632 2.15531 1.18269 -1.90886 -3.09954 0.09209 -1.05366 1.09402 3.10593 3.06235 -1.07315 0.93875 1.03599 -3.09951 -1.08760 0.03341 -3.09940 3.12579 -0.00702 3.10133 -0.03704 0.00468 -3.13370 -3.06818 1.12106 -0.97681 1.06859 -1.02535 -3.12322 -0.95626 -3.05020 1.13511 -3.12770 0.00916 0.00561 -3.14071 -0.00099 -3.13941 3.13737 -0.00104 3.13792 -0.00152 0.00108 -3.13836 -3.14012 -0.00070 -0.00172 3.13771 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 0.00006 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00007 0.00002 0.00007 -0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00013 -0.00011 0.00020 0.00025 0.00022 0.00018 0.00023 0.00020 0.00007 0.00002 0.00009 0.00003 0.00011 0.00002 -0.00001 0.00005 -0.00007 0.00002 -0.00020 -0.00022 -0.00022 -0.00015 -0.00018 -0.00017 -0.00021 -0.00023 -0.00023 -0.00026 -0.00029 -0.00030 -0.00023 -0.00025 -0.00027 -0.00024 -0.00026 -0.00028 -0.00005 -0.00016 -0.00004 -0.00015 -0.00002 -0.00013 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00013 -0.00013 -0.00003 -0.00002 0.00012 0.00011 0.00003 0.00002 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 0.00007 0.00006 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00005 -0.00001 -0.00002 0.00001 -0.00007 0.00002 0.00007 -0.00000 -0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 0.00001 -0.00002 -0.00013 -0.00011 0.00020 0.00025 0.00022 0.00018 0.00023 0.00020 0.00007 0.00002 0.00009 0.00003 0.00011 0.00002 -0.00001 0.00005 -0.00007 0.00002 -0.00020 -0.00022 -0.00022 -0.00015 -0.00018 -0.00017 -0.00021 -0.00023 -0.00023 -0.00026 -0.00029 -0.00030 -0.00023 -0.00025 -0.00027 -0.00024 -0.00026 -0.00028 -0.00005 -0.00016 -0.00004 -0.00015 -0.00002 -0.00013 -0.00003 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00000 0.00002 0.00002 -0.00013 -0.00013 -0.00003 -0.00002 0.00012 0.00011 0.00003 0.00002 0.00014 0.00013 0.00013 0.00012 0.00012 0.00012 0.00012 0.00012 0.00012 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00002 -0.00002 3.34468 3.33294 2.57221 2.75952 2.53715 2.49901 2.51078 2.57259 2.91831 2.91429 2.87690 2.06338 2.89814 2.06284 2.07136 2.05804 2.06010 2.64728 2.65028 2.89317 2.07109 2.06966 2.63241 2.62714 2.04766 2.06726 2.06626 2.06970 2.62251 2.04347 2.62391 2.04497 2.03804 2.03869 2.12492 1.90992 2.23253 1.79202 1.78932 1.91964 2.02628 1.86762 1.94843 1.85023 1.83957 1.99730 1.92365 1.86528 1.90814 1.90605 1.85788 1.94962 1.86626 1.88710 1.95168 1.91594 1.89084 2.20172 2.05659 2.02389 1.98898 1.90998 1.88624 1.91232 1.90726 1.85410 2.12381 2.01652 2.14282 2.14765 2.06546 2.07007 1.93650 1.94968 1.93575 1.87676 1.88206 1.88025 2.06891 2.10335 2.11092 2.06548 2.10672 2.11098 1.92882 2.14156 2.21276 2.07534 2.09025 2.11759 2.00435 2.12514 2.15366 -2.98793 -0.02246 1.29609 -2.84659 -0.81389 -1.63449 0.50601 2.53871 0.02612 -3.12518 2.97772 -0.17359 0.01221 -3.12194 -0.01725 3.13455 0.00270 3.13672 -3.05035 -0.89149 1.12049 -0.81709 1.34177 -2.92943 1.23062 -2.89371 -0.88172 -3.07371 1.11854 -0.98060 0.93391 -1.15702 3.02702 -1.06047 3.13179 1.03264 -1.03637 2.15515 1.18265 -1.90901 -3.09956 0.09196 -1.05369 1.09401 3.10592 3.06235 -1.07314 0.93877 1.03599 -3.09949 -1.08759 0.03328 -3.09954 3.12577 -0.00705 3.10146 -0.03693 0.00470 -3.13368 -3.06804 1.12119 -0.97668 1.06871 -1.02524 -3.12311 -0.95614 -3.05008 1.13523 -3.12770 0.00915 0.00561 -3.14072 -0.00100 -3.13941 3.13738 -0.00103 3.13794 -0.00150 0.00111 -3.13833 -3.14014 -0.00072 -0.00174 3.13768 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000003 0.001037 0.000219 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.198246e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7699 1.7637 1.3611 1.4603 1.3426 1.3224 1.3286 1.3613 1.5443 1.5422 1.5224 1.0919 1.5336 1.0916 1.0961 1.0891 1.0902 1.4009 1.4025 1.531 1.096 1.0952 1.393 1.3902 1.0836 1.0939 1.0934 1.0952 1.3878 1.0814 1.3885 1.0822 1.0785 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.751 109.4309 127.9114 102.6757 102.5215 109.9871 116.1014 107.0056 111.6329 106.0107 105.4006 114.4363 110.2179 106.8716 109.3292 109.2086 106.4484 111.7042 106.9296 108.1248 111.8208 109.7756 108.3379 126.1477 117.8343 115.961 113.9592 109.4337 108.0743 109.5673 109.2786 106.2321 121.685 115.5396 122.7736 123.0512 118.3422 118.6063 110.9532 111.708 110.9107 107.5304 107.8342 107.7306 118.5412 120.5115 120.9468 118.3441 120.7067 120.949 110.5118 122.7021 126.7835 118.909 119.7631 121.3278 114.8403 121.7612 123.3971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -171.1881 -1.2806 74.2492 -163.1117 -46.645 -93.6602 28.979 145.4457 1.4925 -179.0609 170.6057 -9.9477 0.6934 -178.8753 -0.988 179.5935 0.1584 179.7192 -174.7611 -51.0659 64.212 -46.8071 76.8882 -167.834 70.5209 -165.7838 -50.506 -176.0957 64.1043 -56.1673 53.5225 -66.2776 173.4509 -60.7464 179.4536 59.182 -59.3768 123.49 67.7634 -109.3698 -177.5906 5.2762 -60.3703 62.6829 177.9568 175.4596 -61.4872 53.7867 59.3579 -177.5888 -62.315 1.9143 -177.5828 179.0947 -0.4024 177.6934 -2.1222 0.268 -179.5477 -175.794 64.232 -55.9672 61.2257 -58.7484 -178.9476 -54.7895 -174.7636 65.0372 -179.2042 0.5248 0.3215 -179.9495 -0.0569 -179.8749 179.7582 -0.0597 179.7898 -0.0871 0.062 -179.8149 -179.9158 -0.04 -0.0984 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1579.5077842347 33 33 33 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 -0.0404832511 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.384741 0.000000 4.230942 6.526086 0.000000 5.487497 7.091308 1.361139 0.000000 5.458149 6.131535 2.195002 2.261558 0.000000 3.240688 6.097113 2.485234 3.168216 4.356864 0.000000 3.337457 6.978664 3.832543 4.534813 5.835332 1.544305 0.000000 3.452651 6.808305 1.460259 2.465144 3.608880 1.542199 2.528117 0.000000 2.774820 4.578362 2.923764 3.687708 4.140535 1.522385 2.602164 2.535177 0.000000 3.927220 6.797776 5.069079 5.653018 6.877633 2.587739 1.533625 3.924543 3.052802 0.000000 1.769894 4.013010 3.664590 4.688970 4.604371 2.606942 3.282437 3.258503 1.400885 3.634058 0.000000 4.040526 4.017198 3.437534 3.769246 4.099533 2.505669 3.676941 3.508817 1.402464 3.815672 2.376869 0.000000 5.206207 7.056781 5.475042 5.709717 7.143185 3.129964 2.569615 4.570692 3.570754 1.530998 4.492873 3.805855 0.000000 2.683081 2.720829 4.635918 5.558568 5.015809 3.883406 4.602224 4.521062 2.452690 4.698705 1.393013 2.770359 5.399070 0.000000 4.543002 2.733117 4.453488 4.791345 4.546231 3.814530 4.896421 4.706499 2.454861 4.844101 2.775532 1.390220 4.832838 2.420260 0.000000 4.226491 5.910701 1.342609 2.207078 1.328648 3.394563 4.772792 2.518779 3.264143 5.903227 3.606770 3.643809 6.393244 4.253799 4.284197 0.000000 3.984648 1.763685 4.950858 5.582645 4.974353 4.333741 5.252967 5.100764 2.814714 5.199565 2.390334 2.386133 5.525932 1.387768 1.388521 4.541532 0.000000 6.045547 6.833952 2.095585 1.322428 1.361347 4.169451 5.640925 3.496854 4.283629 6.677419 5.107602 4.109748 6.712698 5.699100 4.805733 2.098301 5.548775 0.000000 4.300155 6.421847 2.689069 2.869511 4.429500 1.091891 2.136217 2.121205 2.095894 2.882331 3.424909 2.476537 2.860502 4.544654 3.866660 3.738281 4.696891 3.931023 0.000000 2.713764 7.154410 4.094569 5.033122 6.082983 2.177534 1.091605 2.698139 2.999669 2.156816 3.237287 4.284630 3.496471 4.575038 5.380578 4.882511 5.477047 6.082562 3.038877 0.000000 4.291139 7.975711 4.073871 4.574992 6.200353 2.137500 1.096116 2.754642 3.490714 2.158616 4.308408 4.431619 2.807627 5.645286 5.740930 5.204559 6.232141 5.809817 2.357431 1.752333 0.000000 2.783914 6.828504 2.060244 3.309270 3.928744 2.193864 2.823429 1.089065 2.857439 4.228140 3.096532 4.043358 5.162719 4.351193 5.079647 2.654968 5.184198 4.142551 3.049613 2.553063 3.197739 0.000000 4.308212 7.860289 2.076353 2.663669 4.242566 2.168979 2.729282 1.090156 3.471570 4.202692 4.278566 4.365144 4.750410 5.578395 5.644488 3.300061 6.137416 3.871215 2.438148 2.947555 2.506024 1.766797 0.000000 3.407623 5.924844 5.247069 5.952580 6.840600 2.854509 2.161397 4.223654 2.752460 1.095976 3.003741 3.495769 2.160797 3.877181 4.278440 5.857642 4.420725 6.824819 3.319679 2.493710 3.062674 4.380473 4.738190 0.000000 4.415549 7.673871 5.936985 6.561596 7.840429 3.506866 2.143298 4.668118 4.065860 1.095215 4.469110 4.899192 2.156539 5.521246 5.881938 6.801814 6.133253 7.644049 3.842103 2.423198 2.478910 4.846214 4.802931 1.752629 0.000000 4.911644 4.865811 3.497478 3.445077 4.206525 2.657196 3.844336 3.655157 2.141011 3.984183 3.361512 1.083574 3.604490 3.853894 2.132919 3.946184 3.364423 3.867214 2.161643 4.649392 4.373203 4.424028 4.310395 3.919497 5.073854 0.000000 5.855485 7.284038 6.507364 6.737564 8.083826 4.145873 3.512915 5.621167 4.364686 2.176815 5.132465 4.466548 1.093945 5.863267 5.280959 7.357031 5.912866 7.683984 3.908346 4.315418 3.785820 6.155658 5.833488 2.516970 2.471891 4.307270 0.000000 5.194171 6.352626 4.979538 5.088685 6.423081 2.862066 2.881446 4.336940 3.056653 2.185838 4.146074 2.948938 1.093421 4.933713 3.962937 5.816441 4.838300 5.968879 2.385233 3.876684 3.234230 5.040844 4.647498 2.512243 3.077131 2.607301 1.764333 0.000000 5.878308 8.017247 5.620510 5.701263 7.408273 3.444105 2.807371 4.688472 4.240295 2.177253 5.282281 4.497326 1.095233 6.300329 5.646496 6.696263 6.437717 6.811165 2.989190 3.783276 2.601130 5.377837 4.617483 3.076557 2.537142 4.107038 1.769219 1.767629 0.000000 2.785735 2.863595 5.420722 6.444614 5.705320 4.758462 5.318591 5.265047 3.426652 5.398738 2.153925 3.851694 6.246710 1.081357 3.401956 4.909026 2.153752 6.534142 5.518482 5.103187 6.383445 4.903329 6.318423 4.502787 6.094238 4.935237 6.645874 5.882624 7.171438 0.000000 5.624968 2.884290 5.142302 5.237568 4.957361 4.659270 5.767275 5.546803 3.430257 5.623353 3.857659 2.154116 5.361096 3.402598 1.082152 4.955996 2.155118 5.101643 4.509039 6.348085 6.534078 6.020999 6.422472 5.108628 6.667734 2.461705 5.714242 4.390147 6.129168 4.299246 0.000000 3.585547 5.614529 2.128459 3.233598 2.155109 3.670639 4.882357 2.838645 3.332102 5.983159 3.237511 3.931400 6.686868 3.789506 4.406196 1.078486 4.326336 3.155793 4.267542 4.775912 5.451751 2.558288 3.729095 5.798433 6.818113 4.479613 7.603248 6.195402 7.096917 4.249057 5.199465 0.000000 7.090231 7.396092 3.135644 2.101102 2.152662 5.058320 6.518253 4.484198 5.166973 7.479939 6.056688 4.781761 7.340930 6.557749 5.376992 3.140399 6.237473 1.078829 4.653474 7.044065 6.615464 5.191538 4.745254 7.660738 8.462303 4.374575 8.278078 6.531583 7.376292 7.416232 5.474459 4.169453 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606969 0.2906480 0.2198504 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= 502 RedAO= T EigKep= 1.44D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.77D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34267230736 -1589.34267231 1 1.584198673136e+03 -6.899005579078e+03 2.145991617678e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10178 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.12D+02 7.22D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 3.81D+01 9.90D-01. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.79D-01 3.76D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-03 2.73D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.48D-06 2.03D-04. 91 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 9.63D-09 9.69D-06. 37 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.49D-11 3.33D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.80D-14 1.17D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 626 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 303.326 31.355 243.446 5.707 -30.832 278.128 321.183 36.643 251.197 8.975 -37.161 304.649 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT29441.400S Tue Jul 27 20:46:23 2021 -8.61332212e-01 -1.60361668e+00 6.07616428e-02 3.03325971e+02 3.13547758e+01 2.43446259e+02 5.70703963e+00 -3.08324066e+01 2.78128028e+02 -8.4437 0.0004 0.0024 0.0030 2.2425 9.5494 25.0960 38.5435 43.9502 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9528 38.1994 43.9279 65.1039 79.8398 111.1942 142.0083 158.0307 169.8028 174.3138 190.0797 208.5007 253.6943 304.7394 340.0874 351.9293 385.3408 395.1522 403.5664 417.8385 465.4927 522.8233 532.1915 592.2776 638.9021 667.0018 687.7503 690.3058 731.2791 740.9765 778.1989 814.9792 833.5668 876.8993 880.6231 889.6423 895.3167 905.3548 910.1928 975.5679 975.9155 1003.0048 1021.5371 1045.7984 1054.6576 1082.2407 1108.3326 1122.9219 1126.6812 1133.1370 1165.5181 1185.6043 1219.6583 1236.9820 1245.0108 1277.3382 1288.1954 1293.4129 1302.0889 1327.2074 1334.9716 1373.0059 1376.7070 1386.9452 1390.0569 1398.4359 1412.9788 1427.3582 1475.2430 1479.4383 1483.9238 1488.8628 1492.3030 1496.5075 1497.3465 1536.8451 1591.9540 1618.7517 3016.2313 3018.2299 3022.4640 3047.3155 3067.1975 3076.8389 3087.8073 3089.6102 3091.9050 3147.4603 3185.2760 3208.8310 3213.4090 3261.4520 3268.1418 9.5880 5.9832 3.8606 5.0571 6.6452 3.4646 2.3731 4.3120 5.6127 6.7408 3.5047 11.2376 1.5094 2.7285 5.5803 3.8313 3.1574 4.8393 5.2537 2.6329 2.9434 3.8221 4.1500 3.1210 3.7163 3.7000 5.3353 4.2774 4.9824 3.4505 1.4522 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C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF16/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penconazole CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1579.5077842347 33 33 33 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 -0.0404832511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384741 0.000000 4.230942 6.526086 0.000000 5.487497 7.091308 1.361139 0.000000 5.458149 6.131535 2.195002 2.261558 0.000000 3.240688 6.097113 2.485234 3.168216 4.356864 0.000000 3.337457 6.978664 3.832543 4.534813 5.835332 1.544305 0.000000 3.452651 6.808305 1.460259 2.465144 3.608880 1.542199 2.528117 0.000000 2.774820 4.578362 2.923764 3.687708 4.140535 1.522385 2.602164 2.535177 0.000000 3.927220 6.797776 5.069079 5.653018 6.877633 2.587739 1.533625 3.924543 3.052802 0.000000 1.769894 4.013010 3.664590 4.688970 4.604371 2.606942 3.282437 3.258503 1.400885 3.634058 0.000000 4.040526 4.017198 3.437534 3.769246 4.099533 2.505669 3.676941 3.508817 1.402464 3.815672 2.376869 0.000000 5.206207 7.056781 5.475042 5.709717 7.143185 3.129964 2.569615 4.570692 3.570754 1.530998 4.492873 3.805855 0.000000 2.683081 2.720829 4.635918 5.558568 5.015809 3.883406 4.602224 4.521062 2.452690 4.698705 1.393013 2.770359 5.399070 0.000000 4.543002 2.733117 4.453488 4.791345 4.546231 3.814530 4.896421 4.706499 2.454861 4.844101 2.775532 1.390220 4.832838 2.420260 0.000000 4.226491 5.910701 1.342609 2.207078 1.328648 3.394563 4.772792 2.518779 3.264143 5.903227 3.606770 3.643809 6.393244 4.253799 4.284197 0.000000 3.984648 1.763685 4.950858 5.582645 4.974353 4.333741 5.252967 5.100764 2.814714 5.199565 2.390334 2.386133 5.525932 1.387768 1.388521 4.541532 0.000000 6.045547 6.833952 2.095585 1.322428 1.361347 4.169451 5.640925 3.496854 4.283629 6.677419 5.107602 4.109748 6.712698 5.699100 4.805733 2.098301 5.548775 0.000000 4.300155 6.421847 2.689069 2.869511 4.429500 1.091891 2.136217 2.121205 2.095894 2.882331 3.424909 2.476537 2.860502 4.544654 3.866660 3.738281 4.696891 3.931023 0.000000 2.713764 7.154410 4.094569 5.033122 6.082983 2.177534 1.091605 2.698139 2.999669 2.156816 3.237287 4.284630 3.496471 4.575038 5.380578 4.882511 5.477047 6.082562 3.038877 0.000000 4.291139 7.975711 4.073871 4.574992 6.200353 2.137500 1.096116 2.754642 3.490714 2.158616 4.308408 4.431619 2.807627 5.645286 5.740930 5.204559 6.232141 5.809817 2.357431 1.752333 0.000000 2.783914 6.828504 2.060244 3.309270 3.928744 2.193864 2.823429 1.089065 2.857439 4.228140 3.096532 4.043358 5.162719 4.351193 5.079647 2.654968 5.184198 4.142551 3.049613 2.553063 3.197739 0.000000 4.308212 7.860289 2.076353 2.663669 4.242566 2.168979 2.729282 1.090156 3.471570 4.202692 4.278566 4.365144 4.750410 5.578395 5.644488 3.300061 6.137416 3.871215 2.438148 2.947555 2.506024 1.766797 0.000000 3.407623 5.924844 5.247069 5.952580 6.840600 2.854509 2.161397 4.223654 2.752460 1.095976 3.003741 3.495769 2.160797 3.877181 4.278440 5.857642 4.420725 6.824819 3.319679 2.493710 3.062674 4.380473 4.738190 0.000000 4.415549 7.673871 5.936985 6.561596 7.840429 3.506866 2.143298 4.668118 4.065860 1.095215 4.469110 4.899192 2.156539 5.521246 5.881938 6.801814 6.133253 7.644049 3.842103 2.423198 2.478910 4.846214 4.802931 1.752629 0.000000 4.911644 4.865811 3.497478 3.445077 4.206525 2.657196 3.844336 3.655157 2.141011 3.984183 3.361512 1.083574 3.604490 3.853894 2.132919 3.946184 3.364423 3.867214 2.161643 4.649392 4.373203 4.424028 4.310395 3.919497 5.073854 0.000000 5.855485 7.284038 6.507364 6.737564 8.083826 4.145873 3.512915 5.621167 4.364686 2.176815 5.132465 4.466548 1.093945 5.863267 5.280959 7.357031 5.912866 7.683984 3.908346 4.315418 3.785820 6.155658 5.833488 2.516970 2.471891 4.307270 0.000000 5.194171 6.352626 4.979538 5.088685 6.423081 2.862066 2.881446 4.336940 3.056653 2.185838 4.146074 2.948938 1.093421 4.933713 3.962937 5.816441 4.838300 5.968879 2.385233 3.876684 3.234230 5.040844 4.647498 2.512243 3.077131 2.607301 1.764333 0.000000 5.878308 8.017247 5.620510 5.701263 7.408273 3.444105 2.807371 4.688472 4.240295 2.177253 5.282281 4.497326 1.095233 6.300329 5.646496 6.696263 6.437717 6.811165 2.989190 3.783276 2.601130 5.377837 4.617483 3.076557 2.537142 4.107038 1.769219 1.767629 0.000000 2.785735 2.863595 5.420722 6.444614 5.705320 4.758462 5.318591 5.265047 3.426652 5.398738 2.153925 3.851694 6.246710 1.081357 3.401956 4.909026 2.153752 6.534142 5.518482 5.103187 6.383445 4.903329 6.318423 4.502787 6.094238 4.935237 6.645874 5.882624 7.171438 0.000000 5.624968 2.884290 5.142302 5.237568 4.957361 4.659270 5.767275 5.546803 3.430257 5.623353 3.857659 2.154116 5.361096 3.402598 1.082152 4.955996 2.155118 5.101643 4.509039 6.348085 6.534078 6.020999 6.422472 5.108628 6.667734 2.461705 5.714242 4.390147 6.129168 4.299246 0.000000 3.585547 5.614529 2.128459 3.233598 2.155109 3.670639 4.882357 2.838645 3.332102 5.983159 3.237511 3.931400 6.686868 3.789506 4.406196 1.078486 4.326336 3.155793 4.267542 4.775912 5.451751 2.558288 3.729095 5.798433 6.818113 4.479613 7.603248 6.195402 7.096917 4.249057 5.199465 0.000000 7.090231 7.396092 3.135644 2.101102 2.152662 5.058320 6.518253 4.484198 5.166973 7.479939 6.056688 4.781761 7.340930 6.557749 5.376992 3.140399 6.237473 1.078829 4.653474 7.044065 6.615464 5.191538 4.745254 7.660738 8.462303 4.374575 8.278078 6.531583 7.376292 7.416232 5.474459 4.169453 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606969 0.2906480 0.2198504 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= 502 RedAO= T EigKep= 1.44D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.77D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34267230750 -1589.34267230747 0.000000000031 -1589.34267231 2 1.584198673176e+03 -6.899005581297e+03 2.145991619857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT512.900S Tue Jul 27 20:46:57 2021 GINC-CIBELES2-184 PAULAPLA 27-Jul-2021 0 Wavefunction penconazoleCONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3426723 RMSD=5.237e-09 Dipole=-1.4013941,1.1084928,-0.352857 Quadrupole=0.37831,-9.1967711,8.8184611,0.3528574,1.2048991,2.1178337 PG=C01 [X(C13H15Cl2N3)] 0 -0.1559300645 1.0253861462 -2.5384753668 0 4.0444864141 1.3576545448 0.8143647635 0 -1.2663300029 -2.3037275627 -0.1752385789 0 -1.6102676416 -2.9178141243 0.9897958293 0 0.4462284863 -3.5827699469 0.323987186 0 -1.8714321844 0.0962487655 0.0491513482 0 -2.8044563272 1.1901960816 -0.5144285481 0 -2.0645691647 -1.2170629095 -0.7358895094 0 -0.3998373684 0.4674262236 0.1687028363 0 -2.6058581622 2.5768377573 0.1099030422 0 0.4408987349 0.8613029 -0.8803452311 0 0.2029182139 0.3571809537 1.4302246763 0 -2.851603094 2.6195351394 1.6204461736 0 1.793791286 1.1391377071 -0.6987550869 0 1.5492493714 0.6225981842 1.6530624268 0 -0.0362078257 -2.6976836997 -0.5415668519 0 2.33137449 1.0137130025 0.5744980407 0 -0.5568270831 -3.6772278828 1.23953261 0 -2.2019611581 -0.1110851412 1.0689503883 0 -2.6903821653 1.261974164 -1.5976817285 0 -3.8324746542 0.8564533306 -0.3320403362 0 -1.7694929773 -1.1123101133 -1.7789711595 0 -3.1127534329 -1.5149682757 -0.7042208218 0 -1.5922984434 2.9327658398 -0.1072933626 0 -3.2883679522 3.2742794121 -0.3873399794 0 -0.4104966489 0.0478025994 2.2681628192 0 -2.7695585414 3.6417190998 2.001398459 0 -2.1288878509 2.0060062283 2.1652714936 0 -3.853471643 2.2501682861 1.8640916334 0 2.4092662824 1.4413264675 -1.5349399434 0 1.9756299104 0.5233112139 2.6427062693 0 0.4534061298 -2.3293361311 -1.4291085934 0 -0.5137964577 -4.3224362574 2.103087472 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF16/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum penconazole CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1579.5077842347 33 33 33 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 -0.0404832511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384741 0.000000 4.230942 6.526086 0.000000 5.487497 7.091308 1.361139 0.000000 5.458149 6.131535 2.195002 2.261558 0.000000 3.240688 6.097113 2.485234 3.168216 4.356864 0.000000 3.337457 6.978664 3.832543 4.534813 5.835332 1.544305 0.000000 3.452651 6.808305 1.460259 2.465144 3.608880 1.542199 2.528117 0.000000 2.774820 4.578362 2.923764 3.687708 4.140535 1.522385 2.602164 2.535177 0.000000 3.927220 6.797776 5.069079 5.653018 6.877633 2.587739 1.533625 3.924543 3.052802 0.000000 1.769894 4.013010 3.664590 4.688970 4.604371 2.606942 3.282437 3.258503 1.400885 3.634058 0.000000 4.040526 4.017198 3.437534 3.769246 4.099533 2.505669 3.676941 3.508817 1.402464 3.815672 2.376869 0.000000 5.206207 7.056781 5.475042 5.709717 7.143185 3.129964 2.569615 4.570692 3.570754 1.530998 4.492873 3.805855 0.000000 2.683081 2.720829 4.635918 5.558568 5.015809 3.883406 4.602224 4.521062 2.452690 4.698705 1.393013 2.770359 5.399070 0.000000 4.543002 2.733117 4.453488 4.791345 4.546231 3.814530 4.896421 4.706499 2.454861 4.844101 2.775532 1.390220 4.832838 2.420260 0.000000 4.226491 5.910701 1.342609 2.207078 1.328648 3.394563 4.772792 2.518779 3.264143 5.903227 3.606770 3.643809 6.393244 4.253799 4.284197 0.000000 3.984648 1.763685 4.950858 5.582645 4.974353 4.333741 5.252967 5.100764 2.814714 5.199565 2.390334 2.386133 5.525932 1.387768 1.388521 4.541532 0.000000 6.045547 6.833952 2.095585 1.322428 1.361347 4.169451 5.640925 3.496854 4.283629 6.677419 5.107602 4.109748 6.712698 5.699100 4.805733 2.098301 5.548775 0.000000 4.300155 6.421847 2.689069 2.869511 4.429500 1.091891 2.136217 2.121205 2.095894 2.882331 3.424909 2.476537 2.860502 4.544654 3.866660 3.738281 4.696891 3.931023 0.000000 2.713764 7.154410 4.094569 5.033122 6.082983 2.177534 1.091605 2.698139 2.999669 2.156816 3.237287 4.284630 3.496471 4.575038 5.380578 4.882511 5.477047 6.082562 3.038877 0.000000 4.291139 7.975711 4.073871 4.574992 6.200353 2.137500 1.096116 2.754642 3.490714 2.158616 4.308408 4.431619 2.807627 5.645286 5.740930 5.204559 6.232141 5.809817 2.357431 1.752333 0.000000 2.783914 6.828504 2.060244 3.309270 3.928744 2.193864 2.823429 1.089065 2.857439 4.228140 3.096532 4.043358 5.162719 4.351193 5.079647 2.654968 5.184198 4.142551 3.049613 2.553063 3.197739 0.000000 4.308212 7.860289 2.076353 2.663669 4.242566 2.168979 2.729282 1.090156 3.471570 4.202692 4.278566 4.365144 4.750410 5.578395 5.644488 3.300061 6.137416 3.871215 2.438148 2.947555 2.506024 1.766797 0.000000 3.407623 5.924844 5.247069 5.952580 6.840600 2.854509 2.161397 4.223654 2.752460 1.095976 3.003741 3.495769 2.160797 3.877181 4.278440 5.857642 4.420725 6.824819 3.319679 2.493710 3.062674 4.380473 4.738190 0.000000 4.415549 7.673871 5.936985 6.561596 7.840429 3.506866 2.143298 4.668118 4.065860 1.095215 4.469110 4.899192 2.156539 5.521246 5.881938 6.801814 6.133253 7.644049 3.842103 2.423198 2.478910 4.846214 4.802931 1.752629 0.000000 4.911644 4.865811 3.497478 3.445077 4.206525 2.657196 3.844336 3.655157 2.141011 3.984183 3.361512 1.083574 3.604490 3.853894 2.132919 3.946184 3.364423 3.867214 2.161643 4.649392 4.373203 4.424028 4.310395 3.919497 5.073854 0.000000 5.855485 7.284038 6.507364 6.737564 8.083826 4.145873 3.512915 5.621167 4.364686 2.176815 5.132465 4.466548 1.093945 5.863267 5.280959 7.357031 5.912866 7.683984 3.908346 4.315418 3.785820 6.155658 5.833488 2.516970 2.471891 4.307270 0.000000 5.194171 6.352626 4.979538 5.088685 6.423081 2.862066 2.881446 4.336940 3.056653 2.185838 4.146074 2.948938 1.093421 4.933713 3.962937 5.816441 4.838300 5.968879 2.385233 3.876684 3.234230 5.040844 4.647498 2.512243 3.077131 2.607301 1.764333 0.000000 5.878308 8.017247 5.620510 5.701263 7.408273 3.444105 2.807371 4.688472 4.240295 2.177253 5.282281 4.497326 1.095233 6.300329 5.646496 6.696263 6.437717 6.811165 2.989190 3.783276 2.601130 5.377837 4.617483 3.076557 2.537142 4.107038 1.769219 1.767629 0.000000 2.785735 2.863595 5.420722 6.444614 5.705320 4.758462 5.318591 5.265047 3.426652 5.398738 2.153925 3.851694 6.246710 1.081357 3.401956 4.909026 2.153752 6.534142 5.518482 5.103187 6.383445 4.903329 6.318423 4.502787 6.094238 4.935237 6.645874 5.882624 7.171438 0.000000 5.624968 2.884290 5.142302 5.237568 4.957361 4.659270 5.767275 5.546803 3.430257 5.623353 3.857659 2.154116 5.361096 3.402598 1.082152 4.955996 2.155118 5.101643 4.509039 6.348085 6.534078 6.020999 6.422472 5.108628 6.667734 2.461705 5.714242 4.390147 6.129168 4.299246 0.000000 3.585547 5.614529 2.128459 3.233598 2.155109 3.670639 4.882357 2.838645 3.332102 5.983159 3.237511 3.931400 6.686868 3.789506 4.406196 1.078486 4.326336 3.155793 4.267542 4.775912 5.451751 2.558288 3.729095 5.798433 6.818113 4.479613 7.603248 6.195402 7.096917 4.249057 5.199465 0.000000 7.090231 7.396092 3.135644 2.101102 2.152662 5.058320 6.518253 4.484198 5.166973 7.479939 6.056688 4.781761 7.340930 6.557749 5.376992 3.140399 6.237473 1.078829 4.653474 7.044065 6.615464 5.191538 4.745254 7.660738 8.462303 4.374575 8.278078 6.531583 7.376292 7.416232 5.474459 4.169453 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606969 0.2906480 0.2198504 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= 502 RedAO= T EigKep= 1.44D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 5.77D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34267230750 -1589.34267231 1 1.584198674032e+03 -6.899005579002e+03 2.145991616706e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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 5.0038 247.78 0.0046 0.000 73 75 0.19419 73 76 -0.35480 74 75 0.51138 74 76 0.26458 -1589.15878649 2 Singlet-A 5.5178 224.70 0.1034 0.000 73 75 0.28761 73 76 0.14890 74 75 -0.29144 74 76 0.54717 3 Singlet-A 5.6340 220.06 0.0002 0.000 74 77 0.57539 74 78 -0.38691 4 Singlet-A 5.8553 211.75 0.0126 0.000 72 75 0.67968 73 75 0.15557 5 Singlet-A 5.8962 210.28 0.0181 0.000 72 75 0.11457 72 76 0.65987 73 76 0.14843 6 Singlet-A 5.9501 208.37 0.0665 0.000 72 76 0.14189 73 75 0.19669 73 77 -0.10501 74 77 0.33699 74 78 0.53246 7 Singlet-A 5.9573 208.12 0.0030 0.000 73 77 0.55634 73 78 -0.37219 8 Singlet-A 6.1195 202.61 0.6000 0.000 70 76 -0.10691 72 75 -0.10817 72 76 0.11056 73 75 0.47781 73 76 -0.16720 74 75 -0.14751 74 76 -0.30180 74 77 -0.15437 74 78 -0.19835 9 Singlet-A 6.1281 202.32 0.2522 0.000 72 76 -0.12393 73 75 0.22641 73 76 0.52344 74 75 0.32337 10 Singlet-A 6.2767 197.53 0.0019 0.000 74 79 0.68214 PT15781.500S Tue Jul 27 21:03:28 2021 GINC-CIBELES2-184 PAULAPLA 27-Jul-2021 0 Electronic spectrum penconazole CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3426723 RMSD=6.734e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.1559300645 1.0253861462 -2.5384753668 0 4.0444864141 1.3576545448 0.8143647635 0 -1.2663300029 -2.3037275627 -0.1752385789 0 -1.6102676416 -2.9178141243 0.9897958293 0 0.4462284863 -3.5827699469 0.323987186 0 -1.8714321844 0.0962487655 0.0491513482 0 -2.8044563272 1.1901960816 -0.5144285481 0 -2.0645691647 -1.2170629095 -0.7358895094 0 -0.3998373684 0.4674262236 0.1687028363 0 -2.6058581622 2.5768377573 0.1099030422 0 0.4408987349 0.8613029 -0.8803452311 0 0.2029182139 0.3571809537 1.4302246763 0 -2.851603094 2.6195351394 1.6204461736 0 1.793791286 1.1391377071 -0.6987550869 0 1.5492493714 0.6225981842 1.6530624268 0 -0.0362078257 -2.6976836997 -0.5415668519 0 2.33137449 1.0137130025 0.5744980407 0 -0.5568270831 -3.6772278828 1.23953261 0 -2.2019611581 -0.1110851412 1.0689503883 0 -2.6903821653 1.261974164 -1.5976817285 0 -3.8324746542 0.8564533306 -0.3320403362 0 -1.7694929773 -1.1123101133 -1.7789711595 0 -3.1127534329 -1.5149682757 -0.7042208218 0 -1.5922984434 2.9327658398 -0.1072933626 0 -3.2883679522 3.2742794121 -0.3873399794 0 -0.4104966489 0.0478025994 2.2681628192 0 -2.7695585414 3.6417190998 2.001398459 0 -2.1288878509 2.0060062283 2.1652714936 0 -3.853471643 2.2501682861 1.8640916334 0 2.4092662824 1.4413264675 -1.5349399434 0 1.9756299104 0.5233112139 2.6427062693 0 0.4534061298 -2.3293361311 -1.4291085934 0 -0.5137964577 -4.3224362574 2.103087472 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF16/opt- #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penconazole CONF16 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 853 A 853 1243 961 74 74 1579.5077842347 33 33 33 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 -0.0404832511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.384741 0.000000 4.230942 6.526086 0.000000 5.487497 7.091308 1.361139 0.000000 5.458149 6.131535 2.195002 2.261558 0.000000 3.240688 6.097113 2.485234 3.168216 4.356864 0.000000 3.337457 6.978664 3.832543 4.534813 5.835332 1.544305 0.000000 3.452651 6.808305 1.460259 2.465144 3.608880 1.542199 2.528117 0.000000 2.774820 4.578362 2.923764 3.687708 4.140535 1.522385 2.602164 2.535177 0.000000 3.927220 6.797776 5.069079 5.653018 6.877633 2.587739 1.533625 3.924543 3.052802 0.000000 1.769894 4.013010 3.664590 4.688970 4.604371 2.606942 3.282437 3.258503 1.400885 3.634058 0.000000 4.040526 4.017198 3.437534 3.769246 4.099533 2.505669 3.676941 3.508817 1.402464 3.815672 2.376869 0.000000 5.206207 7.056781 5.475042 5.709717 7.143185 3.129964 2.569615 4.570692 3.570754 1.530998 4.492873 3.805855 0.000000 2.683081 2.720829 4.635918 5.558568 5.015809 3.883406 4.602224 4.521062 2.452690 4.698705 1.393013 2.770359 5.399070 0.000000 4.543002 2.733117 4.453488 4.791345 4.546231 3.814530 4.896421 4.706499 2.454861 4.844101 2.775532 1.390220 4.832838 2.420260 0.000000 4.226491 5.910701 1.342609 2.207078 1.328648 3.394563 4.772792 2.518779 3.264143 5.903227 3.606770 3.643809 6.393244 4.253799 4.284197 0.000000 3.984648 1.763685 4.950858 5.582645 4.974353 4.333741 5.252967 5.100764 2.814714 5.199565 2.390334 2.386133 5.525932 1.387768 1.388521 4.541532 0.000000 6.045547 6.833952 2.095585 1.322428 1.361347 4.169451 5.640925 3.496854 4.283629 6.677419 5.107602 4.109748 6.712698 5.699100 4.805733 2.098301 5.548775 0.000000 4.300155 6.421847 2.689069 2.869511 4.429500 1.091891 2.136217 2.121205 2.095894 2.882331 3.424909 2.476537 2.860502 4.544654 3.866660 3.738281 4.696891 3.931023 0.000000 2.713764 7.154410 4.094569 5.033122 6.082983 2.177534 1.091605 2.698139 2.999669 2.156816 3.237287 4.284630 3.496471 4.575038 5.380578 4.882511 5.477047 6.082562 3.038877 0.000000 4.291139 7.975711 4.073871 4.574992 6.200353 2.137500 1.096116 2.754642 3.490714 2.158616 4.308408 4.431619 2.807627 5.645286 5.740930 5.204559 6.232141 5.809817 2.357431 1.752333 0.000000 2.783914 6.828504 2.060244 3.309270 3.928744 2.193864 2.823429 1.089065 2.857439 4.228140 3.096532 4.043358 5.162719 4.351193 5.079647 2.654968 5.184198 4.142551 3.049613 2.553063 3.197739 0.000000 4.308212 7.860289 2.076353 2.663669 4.242566 2.168979 2.729282 1.090156 3.471570 4.202692 4.278566 4.365144 4.750410 5.578395 5.644488 3.300061 6.137416 3.871215 2.438148 2.947555 2.506024 1.766797 0.000000 3.407623 5.924844 5.247069 5.952580 6.840600 2.854509 2.161397 4.223654 2.752460 1.095976 3.003741 3.495769 2.160797 3.877181 4.278440 5.857642 4.420725 6.824819 3.319679 2.493710 3.062674 4.380473 4.738190 0.000000 4.415549 7.673871 5.936985 6.561596 7.840429 3.506866 2.143298 4.668118 4.065860 1.095215 4.469110 4.899192 2.156539 5.521246 5.881938 6.801814 6.133253 7.644049 3.842103 2.423198 2.478910 4.846214 4.802931 1.752629 0.000000 4.911644 4.865811 3.497478 3.445077 4.206525 2.657196 3.844336 3.655157 2.141011 3.984183 3.361512 1.083574 3.604490 3.853894 2.132919 3.946184 3.364423 3.867214 2.161643 4.649392 4.373203 4.424028 4.310395 3.919497 5.073854 0.000000 5.855485 7.284038 6.507364 6.737564 8.083826 4.145873 3.512915 5.621167 4.364686 2.176815 5.132465 4.466548 1.093945 5.863267 5.280959 7.357031 5.912866 7.683984 3.908346 4.315418 3.785820 6.155658 5.833488 2.516970 2.471891 4.307270 0.000000 5.194171 6.352626 4.979538 5.088685 6.423081 2.862066 2.881446 4.336940 3.056653 2.185838 4.146074 2.948938 1.093421 4.933713 3.962937 5.816441 4.838300 5.968879 2.385233 3.876684 3.234230 5.040844 4.647498 2.512243 3.077131 2.607301 1.764333 0.000000 5.878308 8.017247 5.620510 5.701263 7.408273 3.444105 2.807371 4.688472 4.240295 2.177253 5.282281 4.497326 1.095233 6.300329 5.646496 6.696263 6.437717 6.811165 2.989190 3.783276 2.601130 5.377837 4.617483 3.076557 2.537142 4.107038 1.769219 1.767629 0.000000 2.785735 2.863595 5.420722 6.444614 5.705320 4.758462 5.318591 5.265047 3.426652 5.398738 2.153925 3.851694 6.246710 1.081357 3.401956 4.909026 2.153752 6.534142 5.518482 5.103187 6.383445 4.903329 6.318423 4.502787 6.094238 4.935237 6.645874 5.882624 7.171438 0.000000 5.624968 2.884290 5.142302 5.237568 4.957361 4.659270 5.767275 5.546803 3.430257 5.623353 3.857659 2.154116 5.361096 3.402598 1.082152 4.955996 2.155118 5.101643 4.509039 6.348085 6.534078 6.020999 6.422472 5.108628 6.667734 2.461705 5.714242 4.390147 6.129168 4.299246 0.000000 3.585547 5.614529 2.128459 3.233598 2.155109 3.670639 4.882357 2.838645 3.332102 5.983159 3.237511 3.931400 6.686868 3.789506 4.406196 1.078486 4.326336 3.155793 4.267542 4.775912 5.451751 2.558288 3.729095 5.798433 6.818113 4.479613 7.603248 6.195402 7.096917 4.249057 5.199465 0.000000 7.090231 7.396092 3.135644 2.101102 2.152662 5.058320 6.518253 4.484198 5.166973 7.479939 6.056688 4.781761 7.340930 6.557749 5.376992 3.140399 6.237473 1.078829 4.653474 7.044065 6.615464 5.191538 4.745254 7.660738 8.462303 4.374575 8.278078 6.531583 7.376292 7.416232 5.474459 4.169453 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3606969 0.2906480 0.2198504 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= 853 RedAO= T EigKep= 1.06D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 6.69D-07 NBFU= 850 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= 952 952 952 952 952 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34670234697 -1589.39694460209 -0.050242255113 -1589.39686172419 0.000082877901 -1589.39726738296 -0.000405658775 -1589.39729683814 -0.000029455175 -1589.39729928431 -0.000002446175 -1589.39729964453 -0.000000360220 -1589.39729965945 -0.000000014923 -1589.39729966378 -0.000000004322 -1589.39729966448 -0.000000000702 -1589.39729966415 0.000000000328 -1589.39729966413 0.000000000021 -1589.39729966 12 1.583972736333e+03 -6.899134679094e+03 2.146292027140e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT12957.600S Tue Jul 27 21:17:01 2021 GINC-CIBELES2-184 PAULAPLA 27-Jul-2021 0 Single Point penconazole CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3972997 RMSD=5.380e-09 Dipole=-1.3957229,1.1000043,-0.3586922 Quadrupole=0.3088642,-8.9472934,8.6384292,0.2957433,1.1897277,2.1384889 PG=C01 [X(C13H15Cl2N3)] 0 -0.1559300645 1.0253861462 -2.5384753668 0 4.0444864141 1.3576545448 0.8143647635 0 -1.2663300029 -2.3037275627 -0.1752385789 0 -1.6102676416 -2.9178141243 0.9897958293 0 0.4462284863 -3.5827699469 0.323987186 0 -1.8714321844 0.0962487655 0.0491513482 0 -2.8044563272 1.1901960816 -0.5144285481 0 -2.0645691647 -1.2170629095 -0.7358895094 0 -0.3998373684 0.4674262236 0.1687028363 0 -2.6058581622 2.5768377573 0.1099030422 0 0.4408987349 0.8613029 -0.8803452311 0 0.2029182139 0.3571809537 1.4302246763 0 -2.851603094 2.6195351394 1.6204461736 0 1.793791286 1.1391377071 -0.6987550869 0 1.5492493714 0.6225981842 1.6530624268 0 -0.0362078257 -2.6976836997 -0.5415668519 0 2.33137449 1.0137130025 0.5744980407 0 -0.5568270831 -3.6772278828 1.23953261 0 -2.2019611581 -0.1110851412 1.0689503883 0 -2.6903821653 1.261974164 -1.5976817285 0 -3.8324746542 0.8564533306 -0.3320403362 0 -1.7694929773 -1.1123101133 -1.7789711595 0 -3.1127534329 -1.5149682757 -0.7042208218 0 -1.5922984434 2.9327658398 -0.1072933626 0 -3.2883679522 3.2742794121 -0.3873399794 0 -0.4104966489 0.0478025994 2.2681628192 0 -2.7695585414 3.6417190998 2.001398459 0 -2.1288878509 2.0060062283 2.1652714936 0 -3.853471643 2.2501682861 1.8640916334 0 2.4092662824 1.4413264675 -1.5349399434 0 1.9756299104 0.5233112139 2.6427062693 0 0.4534061298 -2.3293361311 -1.4291085934 0 -0.5137964577 -4.3224362574 2.103087472