Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF30 water EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523560/Gau-111869.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523560/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF30/opt-b3 #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 hexaconazole CONF30 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7361 1.7283 1.4126 0.9645 1.3369 1.4423 1.334 1.3066 1.3113 1.3466 1.5364 1.5369 1.5353 1.5247 1.087 1.0944 1.0903 1.0862 1.5267 1.0943 1.0945 1.3965 1.3946 1.5227 1.0941 1.0926 1.387 1.3844 1.0795 1.0916 1.0906 1.0905 1.3822 1.081 1.381 1.0809 1.0774 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 109.2794 121.1668 109.5873 128.4502 102.4127 101.9614 108.9407 104.7336 109.7359 109.0507 114.3604 109.5745 114.4324 110.131 106.8087 109.9999 109.2964 105.7642 112.1855 109.2322 107.4137 109.1848 111.1969 107.4962 112.8005 110.2329 110.048 108.727 108.5307 106.2728 125.4027 118.7044 115.8232 113.6279 109.6092 108.5544 109.7961 108.9251 106.0388 122.7144 114.8013 122.4753 123.1055 119.4721 117.4204 111.0642 111.0355 112.4371 107.5867 107.442 107.0363 119.2416 120.1372 120.6198 118.8255 120.0002 121.1742 110.5733 123.2259 126.1811 119.3431 120.1496 120.5066 115.453 121.4369 123.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 56.9161 173.4718 -68.9871 -171.528 -0.924 96.5897 -142.2032 -25.8996 -72.0839 49.1232 165.4268 1.2065 179.6788 170.9315 -10.5961 0.3796 -179.0198 -0.8927 -179.3095 0.3096 179.6978 -71.3265 164.1578 49.7642 174.9097 50.3941 -63.9996 51.8549 -72.6608 172.9456 69.9893 -51.2451 -169.6927 -173.5309 65.2347 -53.2129 -47.6621 -168.8966 72.6559 176.293 -6.8776 53.5419 -129.6287 -69.2294 107.6 -177.4433 -55.6997 61.1983 -52.8581 68.8855 -174.2165 62.8482 -175.4083 -58.5103 67.0251 -56.2238 -171.6254 -55.5654 -178.8144 65.784 -170.7595 65.9916 -49.41 -0.2458 178.6068 -177.1564 1.6962 -178.5746 0.901 -1.4454 178.0302 55.9338 175.6049 -64.5004 179.0804 -61.2484 58.6462 -65.2084 54.4628 174.3574 178.1182 -1.4672 -0.8184 179.5962 0.3101 -179.7938 -179.1756 0.7205 179.8806 -0.4213 -0.536 179.162 -179.6373 0.667 0.4678 -179.2278 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1911.1025058996 37 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.00D-07 NBFU= 555 Berny optimization. local minimum Step number 17 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00252 0.00313 0.00413 0.00424 0.00679 0.00917 0.01235 0.01484 0.01854 0.02076 0.02238 0.02267 0.02293 0.02317 0.02320 0.02331 0.02650 0.02666 0.02945 0.03467 0.03483 0.03554 0.03648 0.04416 0.04804 0.04843 0.04858 0.05233 0.05375 0.05509 0.05605 0.05898 0.07484 0.08465 0.08559 0.08615 0.09479 0.09685 0.12227 0.12371 0.12444 0.12940 0.14842 0.15826 0.15980 0.15997 0.16008 0.16011 0.16023 0.16045 0.16057 0.17909 0.18719 0.20817 0.21788 0.22035 0.22331 0.22533 0.22931 0.23437 0.24606 0.24983 0.25173 0.26245 0.26919 0.28040 0.29438 0.29839 0.29895 0.30261 0.32072 0.32273 0.34249 0.34319 0.34343 0.34454 0.34521 0.34551 0.34661 0.34749 0.34811 0.34933 0.35442 0.35525 0.35882 0.35898 0.36156 0.36384 0.37010 0.40198 0.40824 0.43006 0.45349 0.46582 0.47961 0.48658 0.49444 0.50008 0.52854 0.54548 0.56625 0.60218 0.62652 0.65790 -2.89894039e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34398 3.33080 2.71488 1.82551 2.57688 2.75492 2.53896 2.49594 2.50915 2.57460 2.92038 2.91947 2.91789 2.89497 2.05601 2.06854 2.05970 2.05316 2.90061 2.07045 2.07215 2.65166 2.64748 2.89496 2.07245 2.07006 2.63227 2.62741 2.04195 2.06972 2.06741 2.06651 2.62163 2.04341 2.62042 2.04477 2.03567 2.03879 1.90160 2.12071 1.90887 2.24242 1.79260 1.79114 1.89177 1.81774 1.91641 1.90249 2.00642 1.91933 1.99749 1.91795 1.84573 1.92121 1.91422 1.86108 1.96579 1.89424 1.87321 1.89254 1.93610 1.90072 1.97458 1.91256 1.91661 1.90182 1.89812 1.85632 2.18563 2.07272 2.02339 1.98622 1.90701 1.89273 1.91354 1.90251 1.85733 2.14047 2.00250 2.14001 2.14714 2.07284 2.06316 1.93385 1.93693 1.95355 1.88207 1.87879 1.87566 2.07283 2.10133 2.10898 2.06921 2.10249 2.11148 1.92812 2.14368 2.21130 2.07809 2.09149 2.11358 2.00388 2.12490 2.15437 0.99480 3.01866 -1.20997 -3.00867 -0.01444 1.68468 -2.50284 -0.45122 -1.27902 0.81664 2.86826 0.01792 -3.13724 2.99890 -0.15625 0.00672 -3.12702 -0.01279 -3.14017 0.00353 3.13712 -1.33680 2.77453 0.77214 2.97825 0.80640 -1.19599 0.81460 -1.35725 2.92355 1.16254 -0.93410 -3.02056 -3.10431 1.08224 -1.00422 -0.89000 -2.98664 1.21009 3.06336 -0.13837 0.92515 -2.27659 -1.22957 1.85188 3.03510 -1.12209 0.91092 -1.07797 1.04802 3.08103 0.96446 3.09045 -1.15972 1.13481 -1.01030 -3.02799 -0.99721 3.14087 1.12319 -3.01385 1.12423 -0.89345 -0.01336 3.10552 -3.09633 0.02255 -3.10454 0.02689 -0.01757 3.11386 0.97188 3.06229 -1.12544 3.11341 -1.07937 1.01609 -1.14306 0.94735 3.04280 3.10711 -0.02459 -0.01342 3.13807 0.00355 3.14085 -3.12793 0.00936 -3.13742 -0.00199 -0.00577 3.12966 -3.14104 0.00676 0.00487 -3.13052 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00004 -0.00016 -0.00002 0.00014 0.00002 0.00020 0.00016 0.00018 0.00024 0.00020 0.00022 0.00022 0.00018 0.00020 0.00001 0.00002 0.00004 -0.00001 0.00000 0.00001 0.00003 0.00004 0.00005 0.00008 0.00009 0.00007 0.00008 0.00005 0.00005 -0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 -0.00004 -0.00005 -0.00004 -0.00008 -0.00001 -0.00009 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00006 0.00005 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 0.00002 0.00002 0.00003 0.00004 -0.00001 -0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00000 0.00001 0.00003 -0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00027 -0.00028 -0.00030 -0.00002 -0.00002 -0.00019 -0.00023 -0.00023 -0.00019 -0.00022 -0.00022 0.00011 -0.00000 0.00011 -0.00000 -0.00007 0.00004 -0.00015 -0.00003 0.00014 0.00002 0.00011 0.00007 0.00010 0.00015 0.00010 0.00013 0.00012 0.00008 0.00011 -0.00003 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00012 0.00013 0.00011 0.00011 0.00008 0.00009 -0.00007 -0.00005 -0.00007 -0.00003 -0.00002 -0.00004 -0.00005 -0.00003 -0.00005 -0.00001 -0.00002 -0.00002 -0.00003 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 -0.00010 -0.00002 -0.00011 -0.00003 0.00003 0.00004 0.00003 0.00005 0.00013 0.00013 0.00012 0.00014 0.00014 0.00013 0.00014 0.00014 0.00013 0.00007 0.00005 -0.00000 -0.00002 -0.00001 -0.00000 -0.00002 -0.00002 0.00002 0.00003 0.00004 0.00005 -0.00002 -0.00002 -0.00002 -0.00003 3.34397 3.33080 2.71488 1.82551 2.57688 2.75491 2.53895 2.49593 2.50916 2.57460 2.92040 2.91947 2.91790 2.89497 2.05602 2.06855 2.05971 2.05316 2.90060 2.07045 2.07216 2.65166 2.64749 2.89496 2.07246 2.07006 2.63227 2.62741 2.04195 2.06972 2.06741 2.06651 2.62164 2.04341 2.62042 2.04478 2.03567 2.03879 1.90159 2.12072 1.90887 2.24240 1.79261 1.79115 1.89177 1.81771 1.91641 1.90250 2.00645 1.91933 1.99751 1.91795 1.84572 1.92123 1.91421 1.86106 1.96578 1.89424 1.87323 1.89252 1.93612 1.90071 1.97460 1.91257 1.91661 1.90181 1.89812 1.85631 2.18564 2.07272 2.02339 1.98622 1.90702 1.89272 1.91354 1.90251 1.85733 2.14046 2.00251 2.14001 2.14714 2.07284 2.06317 1.93385 1.93693 1.95355 1.88207 1.87879 1.87565 2.07283 2.10133 2.10898 2.06921 2.10249 2.11147 1.92811 2.14368 2.21130 2.07809 2.09150 2.11358 2.00387 2.12491 2.15437 0.99453 3.01838 -1.21027 -3.00869 -0.01447 1.68449 -2.50307 -0.45145 -1.27921 0.81642 2.86804 0.01803 -3.13724 2.99901 -0.15625 0.00665 -3.12698 -0.01294 -3.14020 0.00367 3.13714 -1.33670 2.77460 0.77224 2.97840 0.80651 -1.19586 0.81472 -1.35717 2.92366 1.16251 -0.93411 -3.02055 -3.10435 1.08221 -1.00423 -0.89001 -2.98663 1.21012 3.06349 -0.13824 0.92526 -2.27647 -1.22949 1.85197 3.03503 -1.12214 0.91085 -1.07801 1.04800 3.08100 0.96441 3.09042 -1.15977 1.13480 -1.01032 -3.02800 -0.99724 3.14083 1.12315 -3.01385 1.12422 -0.89347 -0.01346 3.10550 -3.09643 0.02252 -3.10452 0.02693 -0.01754 3.11390 0.97201 3.06242 -1.12532 3.11355 -1.07922 1.01622 -1.14292 0.94749 3.04294 3.10718 -0.02454 -0.01343 3.13804 0.00354 3.14085 -3.12796 0.00935 -3.13740 -0.00196 -0.00573 3.12971 -3.14106 0.00674 0.00484 -3.13055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.000579 0.000165 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.559397e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7696 1.7626 1.4367 0.966 1.3636 1.4578 1.3436 1.3208 1.3278 1.3624 1.5454 1.5449 1.5441 1.532 1.088 1.0946 1.0899 1.0865 1.5349 1.0956 1.0965 1.4032 1.401 1.5319 1.0967 1.0954 1.3929 1.3904 1.0806 1.0952 1.094 1.0935 1.3873 1.0813 1.3867 1.082 1.0772 1.0789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.9535 121.5076 109.3705 128.4811 102.7085 102.625 108.3906 104.1489 109.8022 109.0049 114.9595 109.9695 114.4479 109.8902 105.7528 110.0775 109.6764 106.6322 112.6315 108.5321 107.3271 108.4346 110.9305 108.9033 113.1349 109.5817 109.8139 108.9661 108.7545 106.3594 125.2276 118.7581 115.9318 113.8022 109.2636 108.4454 109.6377 109.006 106.4169 122.6401 114.7348 122.6136 123.0222 118.7652 118.2101 110.8015 110.9779 111.93 107.8347 107.6468 107.4676 118.7644 120.3974 120.8358 118.5568 120.4641 120.9786 110.473 122.8238 126.6981 119.0658 119.8338 121.0995 114.8139 121.748 123.4364 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 56.9976 172.9564 -69.3263 -172.3843 -0.8276 96.5252 -143.4023 -25.8528 -73.2826 46.7899 164.3394 1.0265 -179.7504 171.8245 -8.9524 0.385 -179.1651 -0.7329 -179.9186 0.2022 179.7437 -76.5933 158.969 44.2404 170.6412 46.2034 -68.5251 46.6731 -77.7646 167.5068 66.6085 -53.5202 -173.0653 -177.8638 62.0075 -57.5376 -50.9933 -171.1219 69.3329 175.5178 -7.9281 53.0072 -130.4387 -70.4492 106.1048 173.8984 -64.291 52.1918 -61.7633 60.0472 176.5301 55.2593 177.0699 -66.4473 65.0196 -57.8859 -173.4909 -57.1357 179.9589 64.3538 -172.6806 64.4139 -51.1912 -0.7654 177.933 -177.4064 1.292 -177.8772 1.5406 -1.0069 178.4109 55.6846 175.4564 -64.4829 178.3851 -61.8431 58.2176 -65.4926 54.2791 174.3398 178.0242 -1.4087 -0.7691 179.798 0.2034 179.9574 -179.2174 0.5365 -179.7612 -0.1142 -0.3308 179.3162 -179.9684 0.3873 0.2789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481912599 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.307943 0.000000 4.620449 6.632852 0.000000 4.091504 6.370900 2.891113 0.000000 3.870741 5.755329 3.994734 1.336855 0.000000 5.871091 6.488996 4.158053 2.174544 2.243376 0.000000 3.230996 6.073544 1.412588 2.473102 3.328036 4.255100 0.000000 3.219287 6.900427 2.400985 3.797182 4.593047 5.740698 1.536371 0.000000 3.426736 6.743522 2.337009 1.442309 2.421405 3.573118 1.536863 2.502757 0.000000 3.825687 6.759195 3.068868 5.032515 5.744597 6.770236 2.573522 1.524713 3.895685 0.000000 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3.588208 7.681516 5.293661 4.538961 0.000000 3.940102 1.728305 4.957718 4.825185 4.397087 5.275860 4.345352 5.215208 5.068168 5.199638 2.812200 6.450086 2.388987 2.380554 6.595002 1.382208 1.380982 5.307068 0.000000 5.049358 5.837140 4.554338 2.060419 1.306605 1.346561 4.221887 5.634530 3.443243 6.694920 3.902983 8.052244 4.261345 3.920863 8.314419 4.654397 4.338058 2.065122 4.686870 0.000000 2.539471 6.997781 3.326011 3.995407 4.571977 6.081112 2.165972 1.086964 2.660798 2.154042 2.935586 2.734768 3.093685 4.248610 2.758329 4.422920 5.308822 5.059582 5.366096 5.755696 0.000000 4.149828 7.921924 2.533145 4.084949 5.076939 6.018649 2.128530 1.094414 2.723447 2.150658 3.484699 2.803845 4.228342 4.489932 3.560004 5.570328 5.775472 4.798747 6.217437 6.076805 1.739427 0.000000 4.323650 7.788531 2.499551 2.074822 3.231988 3.987292 2.156820 2.767711 1.090264 4.214525 3.447064 5.210478 4.258888 4.314840 5.679628 5.545755 5.588414 2.768677 6.100071 4.109024 3.017486 2.535406 0.000000 2.779064 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5.080762 1.092573 5.350840 5.784666 2.142751 6.201159 6.588874 7.868735 6.762410 8.819641 3.764106 3.739523 6.153150 6.058992 2.494041 2.385274 1.746805 0.000000 4.943380 6.588158 0.964507 3.788914 4.797642 4.926010 1.955856 2.543217 3.198333 2.690942 2.652180 4.078790 3.967850 2.725978 5.197675 4.958360 4.021662 3.891454 4.968432 5.325382 3.581125 2.735343 3.381364 4.060729 3.057270 2.137829 4.261596 4.511437 0.000000 4.888806 4.811676 2.271285 3.443250 3.972536 3.813546 2.694067 3.934644 3.635907 4.114908 2.142789 5.636482 3.353467 1.079496 6.454608 3.829188 2.111430 3.326976 3.345016 4.116195 4.680100 4.513393 4.267200 4.434589 3.877140 3.828571 6.109893 6.005175 2.236511 0.000000 3.628609 7.166032 5.626187 6.751918 7.053783 8.650131 4.655711 3.494211 5.596589 2.789863 4.650259 2.169113 4.250386 5.680373 1.091641 4.976665 6.263144 7.779208 5.940239 8.186828 3.084547 4.175141 6.072748 5.275306 2.541369 3.741037 3.068948 2.524484 5.396261 6.302854 0.000000 4.992489 8.896391 6.384877 7.719163 8.201670 9.736233 5.573534 4.131737 6.396290 3.494695 5.963445 2.167970 5.770941 7.033984 1.090602 6.650062 7.789979 8.720670 7.604363 9.381314 3.748688 4.397802 6.601927 6.082849 3.736798 4.288009 2.511494 2.455082 6.142454 7.496149 1.760834 0.000000 3.541200 8.086929 5.284100 6.166855 6.605801 8.253744 4.263233 2.889294 4.840766 2.874919 4.750390 2.185241 4.527644 5.994152 1.090517 5.586348 6.848061 7.258371 6.658298 7.832566 2.199793 3.244045 5.088936 4.404861 3.173584 3.884328 2.515833 3.068631 5.277731 6.508355 1.759136 1.753719 0.000000 2.734378 2.838854 5.822880 5.267144 4.627207 6.243992 4.748651 5.210438 5.222683 5.315813 3.412366 6.234292 2.144226 3.831115 5.875704 1.080951 3.381027 6.167264 2.144985 5.310151 4.921863 6.274143 6.289475 4.910401 4.433710 5.974033 7.135471 6.674882 5.953548 4.910071 5.093022 6.801284 5.781434 0.000000 5.573196 2.865763 4.638566 5.032766 4.936241 4.864012 4.661653 5.778682 5.497043 5.688119 3.412507 7.107859 3.841593 2.140345 7.671741 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AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3127887 0.2547400 0.1778869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.370854 0.000000 4.670408 6.696654 0.000000 4.236678 6.469365 2.880987 0.000000 4.085030 5.830793 4.002760 1.363626 0.000000 6.094481 6.717743 4.155049 2.194563 2.260768 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0.000000 3.756928 7.703563 5.737497 6.896819 7.316036 8.907732 4.754517 3.483729 5.627355 2.802296 4.910308 2.176730 4.551156 6.017194 1.095247 5.382006 6.689510 7.940468 6.393938 8.504072 3.071195 4.078207 5.980529 5.298932 2.571400 3.766676 3.077518 2.535531 5.538038 6.592614 0.000000 5.268117 9.360747 6.391136 7.842442 8.472629 9.902469 5.643956 4.146745 6.449395 3.513294 6.170638 2.178025 6.070544 7.258254 1.094026 7.031680 8.097662 8.795086 7.978541 9.658935 3.846945 4.303803 6.518880 6.213107 3.767668 4.311549 2.523628 2.465938 6.142183 7.645706 1.769301 0.000000 3.935957 8.606616 5.282132 6.300575 6.908511 8.433541 4.342275 2.884853 4.887238 2.885594 5.009804 2.189530 4.914173 6.258478 1.093549 6.049527 7.202744 7.335762 7.093448 8.136485 2.292163 3.096853 4.962873 4.543517 3.208106 3.891486 2.514627 3.077252 5.274115 6.679894 1.766800 1.763792 0.000000 2.764228 2.864051 5.864612 5.388310 4.781021 6.489963 4.768716 5.244996 5.259654 5.253756 3.426667 6.347822 2.152632 3.849382 6.264028 1.081328 3.397148 6.351386 2.152155 5.550238 5.026682 6.317813 6.315758 4.904580 4.332285 5.727240 7.257867 6.682072 5.993712 4.929707 5.503150 7.233094 6.301158 0.000000 5.621042 2.883864 4.674566 5.064272 4.919330 4.992450 4.686660 5.826822 5.513288 5.731119 3.426970 7.195945 3.856036 2.151615 7.987908 3.398873 1.082047 5.091414 2.153665 4.853685 6.379932 6.589075 6.380353 5.993051 5.232115 5.379020 7.798955 7.350961 4.566230 2.449843 7.637972 8.998619 8.176960 4.295718 0.000000 6.089200 7.657391 2.746879 2.129469 3.235225 2.152433 3.394163 4.669742 2.848858 5.767834 4.100103 7.027538 5.254444 4.076069 7.802764 6.171999 5.185428 1.077230 6.125995 3.155936 5.228297 4.558687 2.743208 3.822214 6.179662 5.567803 6.931023 7.774089 3.571498 3.519756 8.097901 8.769905 7.390677 7.111538 5.535192 0.000000 5.821316 5.901655 5.569019 3.137061 2.099544 2.154073 5.234834 6.654137 4.481871 7.648837 4.760472 9.066826 4.982701 4.623502 9.397596 5.126228 4.767769 3.141962 5.015039 1.078881 6.731358 7.139875 5.180525 4.640096 7.462796 7.765743 9.413697 9.777956 6.304802 4.845077 9.225782 10.478747 8.960903 5.681714 5.097391 4.169225 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044023 0.2459985 0.1703491 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= 574 574 574 574 574 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1884.0730255855 37 37 37 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 -0.0469930352 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 578 A 558 A 558 890 578 82 82 1889.9578192137 37 37 37 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 -0.0478798616 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 578 A 558 A 558 890 578 82 82 1892.5175328779 37 37 37 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 -0.0476002241 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 578 A 558 A 558 890 578 82 82 1889.7269169231 37 37 37 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 -0.0471745845 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 578 A 558 A 558 890 578 82 82 1885.3507343767 37 37 37 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 -0.0470434144 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 578 A 558 A 558 890 578 82 82 1887.6261298946 37 37 37 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 -0.0475281870 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 578 A 558 A 558 890 578 82 82 1887.1899195291 37 37 37 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 -0.0474925447 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 578 A 558 A 558 890 578 82 82 1887.3930547147 37 37 37 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 -0.0475198666 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 578 A 558 A 558 890 578 82 82 1887.6462371035 37 37 37 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 -0.0475431817 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 578 A 558 A 558 890 578 82 82 1887.5593866601 37 37 37 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 -0.0475473617 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 578 A 558 A 558 890 578 82 82 1887.4005959658 37 37 37 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 -0.0475417656 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 578 A 558 A 558 890 578 82 82 1887.2946746031 37 37 37 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 -0.0475355969 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 578 A 558 A 558 890 578 82 82 1887.2488550150 37 37 37 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 -0.0475333817 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 578 A 558 A 558 890 578 82 82 1887.2125639184 37 37 37 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 -0.0475332195 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 578 A 558 A 558 890 578 82 82 1887.1985910774 37 37 37 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 -0.0475327078 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 578 A 558 A 558 890 578 82 82 1887.1865884772 37 37 37 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 -0.0475321784 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.36795981920 -1703.58681833765 -0.218858518443 -1703.89205231350 -0.305233975849 -1703.90248328398 -0.010430970489 -1703.91290641712 -0.010423133135 -1703.91329130384 -0.000384886716 -1703.91334031397 -0.000049010136 -1703.91334287246 -0.000002558484 -1703.91334311410 -0.000000241644 -1703.91334315094 -0.000000036837 -1703.91334315350 -0.000000002559 -1703.91334315394 -0.000000000446 -1703.91334315389 0.000000000052 -1703.91334315401 -0.000000000120 -1703.91334315392 0.000000000087 -1703.91334315 15 1.698975260493e+03 -7.832375591418e+03 2.518427046701e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. -2.39025886e+00 6.51304602e-02 -1.02855297e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006618474 -0.001661419 -0.013322853 -0.010209004 0.011376644 -0.000232805 0.000720110 -0.007104401 0.012362852 0.011047870 -0.004813414 0.003158337 -0.002298165 0.008618976 -0.016066773 -0.012566484 -0.003709827 0.007924558 0.001821585 0.003179712 -0.009650839 0.003595793 -0.001639086 -0.002549514 0.007858353 -0.003320906 -0.004867268 -0.000219316 0.001726444 0.002217361 0.000173706 0.000429957 0.001709073 0.002340237 0.000422932 0.001683769 -0.002316848 0.001630876 0.004590524 -0.000621986 -0.001549612 0.004539276 0.001406089 0.000974983 -0.003536753 -0.000992873 0.003409879 -0.003796417 -0.002222930 -0.000161094 0.004930079 0.009808190 -0.007767168 0.010803968 0.005246333 -0.005777679 -0.000307244 -0.017894968 0.003092931 -0.004561169 -0.000934840 0.000363360 0.000155516 -0.000690342 -0.000940368 0.001169224 -0.000028312 0.000288840 0.001988109 -0.000515423 0.001063477 -0.000020937 -0.000989302 0.000557649 -0.000715743 -0.000804103 -0.000505386 0.001409111 0.000757593 -0.001779111 0.000070017 0.000636109 0.001561176 0.001160295 0.000542229 0.000274522 0.001443577 0.001041430 -0.001009741 0.000121347 -0.001581367 0.001783708 -0.000005366 0.002380319 0.000755359 -0.000442766 -0.000826168 -0.001641168 -0.000823806 -0.000122549 0.000291390 -0.000441685 -0.000910214 0.000638932 0.000473902 0.001183598 0.000715725 -0.000429597 -0.000432822 0.000222907 -0.000139356 0.017894968 0.004735781 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.91721859936 -1703.91721978590 -0.000001186535 -1703.91721979242 -0.000000006525 -1703.91721980187 -0.000000009451 -1703.91721980295 -0.000000001080 -1703.91721980321 -0.000000000251 -1703.91721980315 0.000000000052 -1703.91721980311 0.000000000042 -1703.91721980 8 1.698345545972e+03 -7.784033634552e+03 2.494625371860e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT165730.700S Tue Jul 13 14:41:39 2021 -2.41456984e+00 1.40715459e-01 -1.02928130e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9172198 5.823E-9 3.48E-6 -0.6324183,-4.2241196,4.8565379,-8.1867002,3.3823987,2.5505038 C01 [X(C14H17Cl2N3O1)] 2.520353 0.2080218 0.7168793 -0.000002216 0.000000518 0.000001510 0.000000502 -0.000003815 -0.000002799 -0.000000504 0.000001124 0.000000740 0.000008985 0.000002657 -0.000005733 0.000000074 -0.000004229 0.000004349 -0.000005195 -0.000008758 -0.000000667 0.000001437 0.000004851 -0.000000014 0.000002722 0.000004391 0.000002733 -0.000008194 -0.000006468 0.000004231 0.000003355 -0.000001534 -0.000005771 -0.000002409 0.000000146 -0.000001870 -0.000001715 0.000001606 -0.000004016 -0.000002894 -0.000001566 -0.000006214 -0.000002417 0.000002580 0.000004101 -0.000001895 0.000000051 -0.000000193 -0.000000931 -0.000005260 0.000002607 0.000004357 -0.000003184 -0.000002060 0.000010895 0.000002836 0.000010534 -0.000003650 0.000004418 -0.000003238 -0.000006390 0.000006340 0.000007182 -0.000000142 -0.000001987 -0.000001108 -0.000000310 0.000000053 0.000000230 0.000002196 -0.000000292 0.000004943 0.000001395 -0.000004586 0.000002380 0.000000093 0.000001228 -0.000000775 0.000000837 0.000002265 -0.000000472 0.000000405 0.000001962 -0.000001548 -0.000001319 0.000003362 -0.000003033 0.000003516 0.000001018 -0.000000322 0.000000976 0.000003207 -0.000000459 -0.000001298 -0.000000150 -0.000003782 -0.000000348 -0.000000006 -0.000003668 -0.000000867 -0.000001348 -0.000002531 -0.000000767 -0.000001810 -0.000002978 -0.000000163 0.000002034 0.000000105 0.000001697 0.000001147 0.000003718 0.000000181 -0.000002801 0.000003891 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF30 water EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF30/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7696 1.7626 1.4367 0.966 1.3636 1.4578 1.3436 1.3208 1.3278 1.3624 1.5454 1.5449 1.5441 1.532 1.088 1.0946 1.0899 1.0865 1.5349 1.0956 1.0965 1.4032 1.401 1.5319 1.0967 1.0954 1.3929 1.3904 1.0806 1.0952 1.094 1.0935 1.3873 1.0813 1.3867 1.082 1.0772 1.0789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.9535 121.5076 109.3705 128.4811 102.7085 102.625 108.3906 104.1489 109.8022 109.0049 114.9595 109.9695 114.4479 109.8902 105.7528 110.0775 109.6764 106.6322 112.6315 108.5321 107.3271 108.4346 110.9305 108.9033 113.1349 109.5817 109.8139 108.9661 108.7545 106.3594 125.2276 118.7581 115.9318 113.8022 109.2636 108.4454 109.6377 109.006 106.4169 122.6401 114.7348 122.6136 123.0222 118.7652 118.2101 110.8015 110.9779 111.93 107.8347 107.6468 107.4676 118.7644 120.3974 120.8358 118.5568 120.4641 120.9786 110.473 122.8238 126.6981 119.0658 119.8338 121.0995 114.8139 121.748 123.4364 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 56.9976 172.9564 -69.3263 -172.3843 -0.8276 96.5252 -143.4023 -25.8528 -73.2826 46.7899 164.3394 1.0265 -179.7504 171.8245 -8.9524 0.385 -179.1651 -0.7329 -179.9186 0.2022 179.7437 -76.5933 158.969 44.2404 170.6412 46.2034 -68.5251 46.6731 -77.7646 167.5068 66.6085 -53.5202 -173.0653 -177.8638 62.0075 -57.5376 -50.9933 -171.1219 69.3329 175.5178 -7.9281 53.0072 -130.4387 -70.4492 106.1048 173.8984 -64.291 52.1918 -61.7633 60.0472 176.5301 55.2593 177.0699 -66.4473 65.0196 -57.8859 -173.4909 -57.1357 179.9589 64.3538 -172.6806 64.4139 -51.1912 -0.7654 177.933 -177.4064 1.292 -177.8772 1.5406 -1.0069 178.4109 55.6846 175.4564 -64.4829 178.3851 -61.8431 58.2176 -65.4926 54.2791 174.3398 178.0242 -1.4087 -0.7691 179.798 0.2034 179.9574 -179.2174 0.5365 -179.7612 -0.1142 -0.3308 179.3162 -179.9684 0.3873 0.2789 -179.3654 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00091 0.00204 0.00258 0.00322 0.00380 0.00425 0.00510 0.00824 0.00986 0.01319 0.01734 0.01785 0.02057 0.02370 0.02396 0.02503 0.02665 0.02937 0.03397 0.03586 0.03669 0.03733 0.03760 0.03837 0.03888 0.04128 0.04248 0.04496 0.04624 0.04986 0.05457 0.05784 0.07013 0.07145 0.07252 0.07519 0.07703 0.08268 0.08501 0.10169 0.10900 0.11061 0.11331 0.11934 0.11949 0.11963 0.12312 0.12423 0.13272 0.14000 0.14797 0.15323 0.15730 0.15906 0.17246 0.17708 0.18141 0.19061 0.19616 0.20521 0.21227 0.22312 0.22409 0.22557 0.22975 0.23890 0.25255 0.25292 0.26066 0.26677 0.28020 0.28680 0.30178 0.30597 0.31741 0.32174 0.32446 0.32837 0.32977 0.33036 0.33087 0.33665 0.33959 0.34076 0.34404 0.34814 0.35206 0.35547 0.36259 0.36449 0.36726 0.37113 0.37347 0.38011 0.39834 0.39982 0.42008 0.43964 0.46091 0.46489 0.48885 0.50434 0.51777 0.55082 0.63688 Angle between quadratic step and forces= 72.73 degrees. 1 2 0.00038483 0.00000008 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 3.34398 3.33080 2.71488 1.82551 2.57688 2.75492 2.53896 2.49594 2.50915 2.57460 2.92038 2.91947 2.91789 2.89497 2.05601 2.06854 2.05970 2.05316 2.90061 2.07045 2.07215 2.65166 2.64748 2.89496 2.07245 2.07006 2.63227 2.62741 2.04195 2.06972 2.06741 2.06651 2.62163 2.04341 2.62042 2.04477 2.03567 2.03879 1.90160 2.12071 1.90887 2.24242 1.79260 1.79114 1.89177 1.81774 1.91641 1.90249 2.00642 1.91933 1.99749 1.91795 1.84573 1.92121 1.91422 1.86108 1.96579 1.89424 1.87321 1.89254 1.93610 1.90072 1.97458 1.91256 1.91661 1.90182 1.89812 1.85632 2.18563 2.07272 2.02339 1.98622 1.90701 1.89273 1.91354 1.90251 1.85733 2.14047 2.00250 2.14001 2.14714 2.07284 2.06316 1.93385 1.93693 1.95355 1.88207 1.87879 1.87566 2.07283 2.10133 2.10898 2.06921 2.10249 2.11148 1.92812 2.14368 2.21130 2.07809 2.09149 2.11358 2.00388 2.12490 2.15437 0.99480 3.01866 -1.20997 -3.00867 -0.01444 1.68468 -2.50284 -0.45122 -1.27902 0.81664 2.86826 0.01792 -3.13724 2.99890 -0.15625 0.00672 -3.12702 -0.01279 -3.14017 0.00353 3.13712 -1.33680 2.77453 0.77214 2.97825 0.80640 -1.19599 0.81460 -1.35725 2.92355 1.16254 -0.93410 -3.02056 -3.10431 1.08224 -1.00422 -0.89000 -2.98664 1.21009 3.06336 -0.13837 0.92515 -2.27659 -1.22957 1.85188 3.03510 -1.12209 0.91092 -1.07797 1.04802 3.08103 0.96446 3.09045 -1.15972 1.13481 -1.01030 -3.02799 -0.99721 3.14087 1.12319 -3.01385 1.12423 -0.89345 -0.01336 3.10552 -3.09633 0.02255 -3.10454 0.02689 -0.01757 3.11386 0.97188 3.06229 -1.12544 3.11341 -1.07937 1.01609 -1.14306 0.94735 3.04280 3.10711 -0.02459 -0.01342 3.13807 0.00355 3.14085 -3.12793 0.00936 -3.13742 -0.00199 -0.00577 3.12966 -3.14104 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3.08095 0.96437 3.09040 -1.15979 1.13469 -1.01043 -3.02811 -0.99736 3.14072 1.12304 -3.01397 1.12410 -0.89358 -0.01345 3.10548 -3.09645 0.02248 -3.10452 0.02691 -0.01752 3.11391 0.97190 3.06231 -1.12542 3.11343 -1.07934 1.01611 -1.14303 0.94738 3.04283 3.10719 -0.02454 -0.01340 3.13807 0.00355 3.14084 -3.12793 0.00936 -3.13739 -0.00196 -0.00572 3.12972 -3.14108 0.00671 0.00483 -3.13056 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002063 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.824264e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1865884772 37 37 37 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 -0.0475321784 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.370854 0.000000 4.670408 6.696654 0.000000 4.236678 6.469365 2.880987 0.000000 4.085030 5.830793 4.002760 1.363626 0.000000 6.094481 6.717743 4.155049 2.194563 2.260768 0.000000 3.256391 6.121242 1.436654 2.499082 3.377402 4.315090 0.000000 3.232903 6.972672 2.419331 3.831815 4.678631 5.799000 1.545401 0.000000 3.481177 6.790108 2.352833 1.457843 2.462242 3.609979 1.544916 2.515951 0.000000 3.729889 6.777200 3.138913 5.071771 5.810411 6.852431 2.587426 1.531951 3.910807 0.000000 2.789050 4.579617 2.439502 2.896968 3.202772 4.333926 1.544081 2.605056 2.529886 3.039725 0.000000 4.611528 8.057114 4.447885 6.373278 7.143946 8.258177 3.952086 2.559424 5.072946 1.534935 4.530026 0.000000 1.769557 4.014664 3.781111 3.640764 3.495726 5.126548 2.617769 3.221470 3.257152 3.516797 1.403198 4.816322 0.000000 4.047391 4.017190 2.713486 3.378060 3.604434 4.099291 2.535443 3.733902 3.485007 3.905041 1.400988 5.433998 2.377200 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3.519756 8.097901 8.769905 7.390677 7.111538 5.535192 0.000000 5.821316 5.901655 5.569019 3.137061 2.099544 2.154073 5.234834 6.654137 4.481871 7.648837 4.760472 9.066826 4.982701 4.623502 9.397596 5.126228 4.767769 3.141962 5.015039 1.078881 6.731358 7.139875 5.180525 4.640096 7.462796 7.765743 9.413697 9.777956 6.304802 4.845077 9.225782 10.478747 8.960903 5.681714 5.097391 4.169225 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044023 0.2459985 0.1703491 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721980304 -1703.91721980 1 1.698345545214e+03 -7.784033634187e+03 2.494625372252e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11426 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.05D+02 5.15D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 3.67D+01 9.09D-01. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.70D-01 4.55D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 1.61D-03 2.70D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 4.62D-06 1.76D-04. 100 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.09D-09 8.02D-06. 40 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 1.35D-11 2.83D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.88D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 698 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.340 34.340 287.414 -24.939 30.152 285.640 331.987 38.449 299.717 -32.829 37.791 312.797 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104358.600S Tue Jul 13 16:30:40 2021 -2.41456912e+00 1.40716130e-01 -1.02928110e+00 3.21339536e+02 3.43401950e+01 2.87413614e+02 -2.49392096e+01 3.01516148e+01 2.85640001e+02 -9.6975 -5.4702 -0.0026 -0.0007 0.0016 3.7640 22.4608 26.5681 33.1728 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.2169 26.5499 32.9085 38.7714 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-0.000000347 -0.000000005 -0.000003668 -0.000000867 -0.000001349 -0.000002532 -0.000000763 -0.000001818 -0.000002973 -0.000000155 0.000002030 0.000000097 0.000001705 0.000001142 0.000003724 0.000000175 -0.000002799 0.000003888 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF30/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 hexaconazole CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1865884772 37 37 37 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 -0.0475321784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370854 0.000000 4.670408 6.696654 0.000000 4.236678 6.469365 2.880987 0.000000 4.085030 5.830793 4.002760 1.363626 0.000000 6.094481 6.717743 4.155049 2.194563 2.260768 0.000000 3.256391 6.121242 1.436654 2.499082 3.377402 4.315090 0.000000 3.232903 6.972672 2.419331 3.831815 4.678631 5.799000 1.545401 0.000000 3.481177 6.790108 2.352833 1.457843 2.462242 3.609979 1.544916 2.515951 0.000000 3.729889 6.777200 3.138913 5.071771 5.810411 6.852431 2.587426 1.531951 3.910807 0.000000 2.789050 4.579617 2.439502 2.896968 3.202772 4.333926 1.544081 2.605056 2.529886 3.039725 0.000000 4.611528 8.057114 4.447885 6.373278 7.143946 8.258177 3.952086 2.559424 5.072946 1.534935 4.530026 0.000000 1.769557 4.014664 3.781111 3.640764 3.495726 5.126548 2.617769 3.221470 3.257152 3.516797 1.403198 4.816322 0.000000 4.047391 4.017190 2.713486 3.378060 3.604434 4.099291 2.535443 3.733902 3.485007 3.905041 1.400988 5.433998 2.377200 0.000000 4.256564 8.393527 5.434936 6.803183 7.406229 8.852478 4.601746 3.141977 5.436695 2.569218 5.088131 1.531948 4.996660 6.208001 0.000000 2.671013 2.721617 4.881801 4.598351 4.141009 5.662779 3.898091 4.553612 4.512719 4.598502 2.452784 5.855360 1.392937 2.768096 6.005611 0.000000 4.539402 2.731552 4.097076 4.386692 4.231067 4.732632 3.842431 4.936191 4.680444 4.909477 2.453354 6.384007 2.774057 1.390367 7.063543 2.415529 0.000000 5.487913 6.943518 3.024191 1.343560 2.209063 1.327786 3.258743 4.669338 2.523507 5.804514 3.668886 7.141935 4.644984 3.692278 7.775063 5.467851 4.668301 0.000000 3.976698 1.762585 4.988922 4.898251 4.459215 5.475132 4.358842 5.250594 5.085030 5.183027 2.817059 6.549829 2.392637 2.387304 6.956477 1.387309 1.386665 5.462120 0.000000 5.302844 6.005661 4.566206 2.096761 1.320793 1.362422 4.291430 5.727943 3.495268 6.786072 4.026305 8.190510 4.461150 3.990706 8.585669 4.866748 4.428098 2.099999 4.840545 0.000000 2.602578 7.134108 3.334699 4.023160 4.676936 6.144874 2.171652 1.087994 2.638499 2.162166 2.998240 2.822129 3.177387 4.317460 2.828139 4.522403 5.398147 5.076512 5.461861 5.869552 0.000000 4.207509 7.970705 2.486239 4.106458 5.159774 6.023445 2.122495 1.094626 2.760256 2.162022 3.488557 2.768491 4.256581 4.479233 3.460469 5.602127 5.776107 4.775305 6.229737 6.141339 1.750342 0.000000 4.346686 7.839005 2.513569 2.079269 3.268576 4.003141 2.153998 2.740729 1.089947 4.216916 3.461507 5.184339 4.277800 4.334335 5.595531 5.570553 5.612514 2.767131 6.118906 4.148667 2.924013 2.535949 0.000000 2.814795 6.817116 3.315842 2.061364 2.545090 4.231232 2.183224 2.740187 1.086484 4.134004 2.854790 5.157333 3.098927 4.023973 5.209062 4.348882 5.058431 3.336733 5.174176 3.791116 2.411873 3.134583 1.770800 0.000000 3.175056 5.904308 3.646174 5.222988 5.723498 6.946107 2.868802 2.161565 4.198610 1.095635 2.747638 2.156292 2.868541 3.600358 2.785419 3.760795 4.357589 6.046271 4.405668 6.708395 2.494275 3.065235 4.740619 4.277838 0.000000 4.567540 6.807265 2.822506 5.237440 6.070468 6.770495 2.780658 2.165198 4.245491 1.096536 3.199161 2.154229 3.974490 3.692235 3.494064 4.941767 4.717473 5.735551 5.242433 6.882521 3.065669 2.537668 4.496179 4.706019 1.754875 0.000000 5.350769 8.919367 4.459555 6.529097 7.457455 8.396195 4.198258 2.783703 5.191447 2.160901 5.075354 1.096696 5.557079 5.947482 2.163067 6.696186 7.030918 7.191598 7.342658 8.468893 3.152611 2.542506 5.072813 5.379131 3.060423 2.506154 0.000000 5.310424 8.165533 5.086538 7.206118 7.941806 8.978849 4.724337 3.484363 5.984529 2.149415 5.092362 1.095427 5.350134 5.811995 2.154033 6.212450 6.624480 7.907853 6.787143 8.931801 3.829052 3.735971 6.149734 6.117115 2.495667 2.407616 1.755496 0.000000 4.982087 6.662446 0.966019 3.788076 4.815792 4.937015 1.974515 2.556229 3.213137 2.772662 2.678983 4.056269 3.996831 2.761976 5.235920 4.999366 4.065005 3.893380 5.007940 5.350296 3.599474 2.660944 3.387855 4.082187 3.305834 2.159575 4.092943 4.523933 0.000000 4.924351 4.857698 2.276491 3.431582 3.935327 3.861590 2.694847 3.952420 3.629367 4.159685 2.141811 5.666007 3.362069 1.080555 6.630292 3.848438 2.126283 3.378787 3.359114 4.117783 4.719686 4.472604 4.274604 4.401773 4.102526 3.709856 6.011333 6.028729 2.261709 0.000000 3.756928 7.703563 5.737497 6.896819 7.316036 8.907732 4.754517 3.483729 5.627355 2.802296 4.910308 2.176730 4.551156 6.017194 1.095247 5.382006 6.689510 7.940468 6.393938 8.504072 3.071195 4.078207 5.980529 5.298932 2.571400 3.766676 3.077518 2.535531 5.538038 6.592614 0.000000 5.268117 9.360747 6.391136 7.842442 8.472629 9.902469 5.643956 4.146745 6.449395 3.513294 6.170638 2.178025 6.070544 7.258254 1.094026 7.031680 8.097662 8.795086 7.978541 9.658935 3.846945 4.303803 6.518880 6.213107 3.767668 4.311549 2.523628 2.465938 6.142183 7.645706 1.769301 0.000000 3.935957 8.606616 5.282132 6.300575 6.908511 8.433541 4.342275 2.884853 4.887238 2.885594 5.009804 2.189530 4.914173 6.258478 1.093549 6.049527 7.202744 7.335762 7.093448 8.136485 2.292163 3.096853 4.962873 4.543517 3.208106 3.891486 2.514627 3.077252 5.274115 6.679894 1.766800 1.763792 0.000000 2.764228 2.864051 5.864612 5.388310 4.781021 6.489963 4.768716 5.244996 5.259654 5.253756 3.426667 6.347822 2.152632 3.849382 6.264028 1.081328 3.397148 6.351386 2.152155 5.550238 5.026682 6.317813 6.315758 4.904580 4.332285 5.727240 7.257867 6.682072 5.993712 4.929707 5.503150 7.233094 6.301158 0.000000 5.621042 2.883864 4.674566 5.064272 4.919330 4.992450 4.686660 5.826822 5.513288 5.731119 3.426970 7.195945 3.856036 2.151615 7.987908 3.398873 1.082047 5.091414 2.153665 4.853685 6.379932 6.589075 6.380353 5.993051 5.232115 5.379020 7.798955 7.350961 4.566230 2.449843 7.637972 8.998619 8.176960 4.295718 0.000000 6.089200 7.657391 2.746879 2.129469 3.235225 2.152433 3.394163 4.669742 2.848858 5.767834 4.100103 7.027538 5.254444 4.076069 7.802764 6.171999 5.185428 1.077230 6.125995 3.155936 5.228297 4.558687 2.743208 3.822214 6.179662 5.567803 6.931023 7.774089 3.571498 3.519756 8.097901 8.769905 7.390677 7.111538 5.535192 0.000000 5.821316 5.901655 5.569019 3.137061 2.099544 2.154073 5.234834 6.654137 4.481871 7.648837 4.760472 9.066826 4.982701 4.623502 9.397596 5.126228 4.767769 3.141962 5.015039 1.078881 6.731358 7.139875 5.180525 4.640096 7.462796 7.765743 9.413697 9.777956 6.304802 4.845077 9.225782 10.478747 8.960903 5.681714 5.097391 4.169225 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044023 0.2459985 0.1703491 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721980305 -1703.91721980317 -0.000000000123 -1703.91721980335 -0.000000000175 -1703.91721980 3 1.698345545585e+03 -7.784033634832e+03 2.494625372526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT2231.800S Tue Jul 13 16:33:05 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9172198 RMSD=3.650e-10 Dipole=2.5203528,0.208022,0.7168792 Quadrupole=-0.632418,-4.2241204,4.8565384,-8.1866995,3.3823983,2.5505044 PG=C01 [X(C14H17Cl2N3O1)] 0 0.7972137591 0.7844132101 -2.2281418381 0 -2.9797130895 3.5185214465 0.4374810666 0 1.1445411122 -1.5830435684 1.7827458733 0 -0.7840799561 -2.5402019485 -0.1315046085 0 -1.818166185 -2.0440293341 -0.869036246 0 -2.5991904402 -3.1704128027 0.9288324427 0 1.1174368646 -1.0292880268 0.4573798714 0 2.5663705399 -0.688887144 0.0414688998 0 0.5994956504 -2.1868208923 -0.4250140086 0 3.125838241 0.5868958163 0.678844191 0 0.1292190854 0.1560183034 0.4058097094 0 4.6105965366 0.8168557139 0.364780695 0 -0.0821860305 0.9857950736 -0.7058301606 0 -0.6832850652 0.4051253154 1.5196095233 0 4.8966671998 1.0706019244 -1.1186752878 0 -1.0197029301 2.0160067756 -0.7062022557 0 -1.6327663391 1.4202564105 1.5530046439 0 -1.2716214116 -3.1930787641 0.9367694605 0 -1.7865628123 2.2211918254 0.4315370483 0 -2.8780511355 -2.4528514775 -0.1952388248 0 2.6352485909 -0.6260287796 -1.0425212674 0 3.1723218454 -1.5486252651 0.3445849692 0 1.2253809051 -3.0615027239 -0.2484240634 0 0.6500678812 -1.9246402784 -1.4781766062 0 2.5504730753 1.4528479062 0.333158585 0 2.9979657482 0.5455969414 1.7671151349 0 5.1913971046 -0.0471497992 0.7096094829 0 4.9589950617 1.6765664069 0.947427085 0 1.5649506111 -0.949727076 2.3788664029 0 -0.5770569046 -0.2238043562 2.3918267773 0 4.3038481754 1.9131211839 -1.4905523617 0 5.952679798 1.3072859148 -1.2790213469 0 4.6581713578 0.199621518 -1.7354103073 0 -1.1508262763 2.6361544321 -1.5822693455 0 -2.2390216625 1.5755501218 2.4357079056 0 -0.6402515757 -3.6679753232 1.6690732539 0 -3.8809700357 -2.2336107647 -0.5270094071 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF30/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 hexaconazole CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1887.1865884772 37 37 37 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 -0.0475321784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370854 0.000000 4.670408 6.696654 0.000000 4.236678 6.469365 2.880987 0.000000 4.085030 5.830793 4.002760 1.363626 0.000000 6.094481 6.717743 4.155049 2.194563 2.260768 0.000000 3.256391 6.121242 1.436654 2.499082 3.377402 4.315090 0.000000 3.232903 6.972672 2.419331 3.831815 4.678631 5.799000 1.545401 0.000000 3.481177 6.790108 2.352833 1.457843 2.462242 3.609979 1.544916 2.515951 0.000000 3.729889 6.777200 3.138913 5.071771 5.810411 6.852431 2.587426 1.531951 3.910807 0.000000 2.789050 4.579617 2.439502 2.896968 3.202772 4.333926 1.544081 2.605056 2.529886 3.039725 0.000000 4.611528 8.057114 4.447885 6.373278 7.143946 8.258177 3.952086 2.559424 5.072946 1.534935 4.530026 0.000000 1.769557 4.014664 3.781111 3.640764 3.495726 5.126548 2.617769 3.221470 3.257152 3.516797 1.403198 4.816322 0.000000 4.047391 4.017190 2.713486 3.378060 3.604434 4.099291 2.535443 3.733902 3.485007 3.905041 1.400988 5.433998 2.377200 0.000000 4.256564 8.393527 5.434936 6.803183 7.406229 8.852478 4.601746 3.141977 5.436695 2.569218 5.088131 1.531948 4.996660 6.208001 0.000000 2.671013 2.721617 4.881801 4.598351 4.141009 5.662779 3.898091 4.553612 4.512719 4.598502 2.452784 5.855360 1.392937 2.768096 6.005611 0.000000 4.539402 2.731552 4.097076 4.386692 4.231067 4.732632 3.842431 4.936191 4.680444 4.909477 2.453354 6.384007 2.774057 1.390367 7.063543 2.415529 0.000000 5.487913 6.943518 3.024191 1.343560 2.209063 1.327786 3.258743 4.669338 2.523507 5.804514 3.668886 7.141935 4.644984 3.692278 7.775063 5.467851 4.668301 0.000000 3.976698 1.762585 4.988922 4.898251 4.459215 5.475132 4.358842 5.250594 5.085030 5.183027 2.817059 6.549829 2.392637 2.387304 6.956477 1.387309 1.386665 5.462120 0.000000 5.302844 6.005661 4.566206 2.096761 1.320793 1.362422 4.291430 5.727943 3.495268 6.786072 4.026305 8.190510 4.461150 3.990706 8.585669 4.866748 4.428098 2.099999 4.840545 0.000000 2.602578 7.134108 3.334699 4.023160 4.676936 6.144874 2.171652 1.087994 2.638499 2.162166 2.998240 2.822129 3.177387 4.317460 2.828139 4.522403 5.398147 5.076512 5.461861 5.869552 0.000000 4.207509 7.970705 2.486239 4.106458 5.159774 6.023445 2.122495 1.094626 2.760256 2.162022 3.488557 2.768491 4.256581 4.479233 3.460469 5.602127 5.776107 4.775305 6.229737 6.141339 1.750342 0.000000 4.346686 7.839005 2.513569 2.079269 3.268576 4.003141 2.153998 2.740729 1.089947 4.216916 3.461507 5.184339 4.277800 4.334335 5.595531 5.570553 5.612514 2.767131 6.118906 4.148667 2.924013 2.535949 0.000000 2.814795 6.817116 3.315842 2.061364 2.545090 4.231232 2.183224 2.740187 1.086484 4.134004 2.854790 5.157333 3.098927 4.023973 5.209062 4.348882 5.058431 3.336733 5.174176 3.791116 2.411873 3.134583 1.770800 0.000000 3.175056 5.904308 3.646174 5.222988 5.723498 6.946107 2.868802 2.161565 4.198610 1.095635 2.747638 2.156292 2.868541 3.600358 2.785419 3.760795 4.357589 6.046271 4.405668 6.708395 2.494275 3.065235 4.740619 4.277838 0.000000 4.567540 6.807265 2.822506 5.237440 6.070468 6.770495 2.780658 2.165198 4.245491 1.096536 3.199161 2.154229 3.974490 3.692235 3.494064 4.941767 4.717473 5.735551 5.242433 6.882521 3.065669 2.537668 4.496179 4.706019 1.754875 0.000000 5.350769 8.919367 4.459555 6.529097 7.457455 8.396195 4.198258 2.783703 5.191447 2.160901 5.075354 1.096696 5.557079 5.947482 2.163067 6.696186 7.030918 7.191598 7.342658 8.468893 3.152611 2.542506 5.072813 5.379131 3.060423 2.506154 0.000000 5.310424 8.165533 5.086538 7.206118 7.941806 8.978849 4.724337 3.484363 5.984529 2.149415 5.092362 1.095427 5.350134 5.811995 2.154033 6.212450 6.624480 7.907853 6.787143 8.931801 3.829052 3.735971 6.149734 6.117115 2.495667 2.407616 1.755496 0.000000 4.982087 6.662446 0.966019 3.788076 4.815792 4.937015 1.974515 2.556229 3.213137 2.772662 2.678983 4.056269 3.996831 2.761976 5.235920 4.999366 4.065005 3.893380 5.007940 5.350296 3.599474 2.660944 3.387855 4.082187 3.305834 2.159575 4.092943 4.523933 0.000000 4.924351 4.857698 2.276491 3.431582 3.935327 3.861590 2.694847 3.952420 3.629367 4.159685 2.141811 5.666007 3.362069 1.080555 6.630292 3.848438 2.126283 3.378787 3.359114 4.117783 4.719686 4.472604 4.274604 4.401773 4.102526 3.709856 6.011333 6.028729 2.261709 0.000000 3.756928 7.703563 5.737497 6.896819 7.316036 8.907732 4.754517 3.483729 5.627355 2.802296 4.910308 2.176730 4.551156 6.017194 1.095247 5.382006 6.689510 7.940468 6.393938 8.504072 3.071195 4.078207 5.980529 5.298932 2.571400 3.766676 3.077518 2.535531 5.538038 6.592614 0.000000 5.268117 9.360747 6.391136 7.842442 8.472629 9.902469 5.643956 4.146745 6.449395 3.513294 6.170638 2.178025 6.070544 7.258254 1.094026 7.031680 8.097662 8.795086 7.978541 9.658935 3.846945 4.303803 6.518880 6.213107 3.767668 4.311549 2.523628 2.465938 6.142183 7.645706 1.769301 0.000000 3.935957 8.606616 5.282132 6.300575 6.908511 8.433541 4.342275 2.884853 4.887238 2.885594 5.009804 2.189530 4.914173 6.258478 1.093549 6.049527 7.202744 7.335762 7.093448 8.136485 2.292163 3.096853 4.962873 4.543517 3.208106 3.891486 2.514627 3.077252 5.274115 6.679894 1.766800 1.763792 0.000000 2.764228 2.864051 5.864612 5.388310 4.781021 6.489963 4.768716 5.244996 5.259654 5.253756 3.426667 6.347822 2.152632 3.849382 6.264028 1.081328 3.397148 6.351386 2.152155 5.550238 5.026682 6.317813 6.315758 4.904580 4.332285 5.727240 7.257867 6.682072 5.993712 4.929707 5.503150 7.233094 6.301158 0.000000 5.621042 2.883864 4.674566 5.064272 4.919330 4.992450 4.686660 5.826822 5.513288 5.731119 3.426970 7.195945 3.856036 2.151615 7.987908 3.398873 1.082047 5.091414 2.153665 4.853685 6.379932 6.589075 6.380353 5.993051 5.232115 5.379020 7.798955 7.350961 4.566230 2.449843 7.637972 8.998619 8.176960 4.295718 0.000000 6.089200 7.657391 2.746879 2.129469 3.235225 2.152433 3.394163 4.669742 2.848858 5.767834 4.100103 7.027538 5.254444 4.076069 7.802764 6.171999 5.185428 1.077230 6.125995 3.155936 5.228297 4.558687 2.743208 3.822214 6.179662 5.567803 6.931023 7.774089 3.571498 3.519756 8.097901 8.769905 7.390677 7.111538 5.535192 0.000000 5.821316 5.901655 5.569019 3.137061 2.099544 2.154073 5.234834 6.654137 4.481871 7.648837 4.760472 9.066826 4.982701 4.623502 9.397596 5.126228 4.767769 3.141962 5.015039 1.078881 6.731358 7.139875 5.180525 4.640096 7.462796 7.765743 9.413697 9.777956 6.304802 4.845077 9.225782 10.478747 8.960903 5.681714 5.097391 4.169225 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044023 0.2459985 0.1703491 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= 558 RedAO= T EigKep= 1.52D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 9.96D-07 NBFU= 555 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.91721980305 -1703.91721980314 -0.000000000086 -1703.91721980313 0.000000000004 -1703.91721980 3 1.698345545585e+03 -7.784033634832e+03 2.494625372526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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 5.0123 247.36 0.0038 0.000 81 83 0.32529 81 84 -0.25875 82 83 0.36853 82 84 0.43143 -1703.73302277 2 Singlet-A 5.4932 225.71 0.0954 0.000 81 83 -0.19203 81 84 -0.21611 82 83 0.48948 82 84 -0.39825 3 Singlet-A 5.6699 218.67 0.0012 0.000 82 85 -0.48027 82 86 0.49529 4 Singlet-A 5.8158 213.19 0.0046 0.000 80 83 0.67938 81 84 -0.15213 5 Singlet-A 5.8496 211.95 0.0465 0.000 80 84 0.64760 81 83 0.22218 82 84 -0.12814 6 Singlet-A 5.9734 207.56 0.0363 0.000 80 84 -0.10009 81 83 0.13639 81 85 -0.40064 81 86 0.44171 82 85 0.18248 82 86 0.22833 7 Singlet-A 5.9845 207.18 0.0330 0.000 81 83 0.10325 81 85 0.22831 81 86 -0.22419 82 85 0.44759 82 86 0.40962 8 Singlet-A 6.1109 202.89 0.4855 0.000 79 83 -0.10111 79 84 0.17639 80 84 -0.20508 81 83 0.47146 81 84 0.13355 81 85 0.10868 82 84 -0.28695 82 85 -0.13336 82 86 -0.12604 9 Singlet-A 6.1200 202.59 0.2643 0.000 77 83 0.10119 79 83 -0.16860 80 83 0.13048 81 84 0.53606 82 83 0.29486 82 84 0.10291 10 Singlet-A 6.2914 197.07 0.0414 0.000 77 83 -0.26064 78 83 0.12479 79 83 0.56815 81 84 0.16221 82 83 0.10062 82 87 0.15715 PT52948.400S Tue Jul 13 17:28:28 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazole CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9172198 RMSD=3.508e-10 PG=C01 [X(C14H17Cl2N3O1)] 0 0.7972137591 0.7844132101 -2.2281418381 0 -2.9797130895 3.5185214465 0.4374810666 0 1.1445411122 -1.5830435684 1.7827458733 0 -0.7840799561 -2.5402019485 -0.1315046085 0 -1.818166185 -2.0440293341 -0.869036246 0 -2.5991904402 -3.1704128027 0.9288324427 0 1.1174368646 -1.0292880268 0.4573798714 0 2.5663705399 -0.688887144 0.0414688998 0 0.5994956504 -2.1868208923 -0.4250140086 0 3.125838241 0.5868958163 0.678844191 0 0.1292190854 0.1560183034 0.4058097094 0 4.6105965366 0.8168557139 0.364780695 0 -0.0821860305 0.9857950736 -0.7058301606 0 -0.6832850652 0.4051253154 1.5196095233 0 4.8966671998 1.0706019244 -1.1186752878 0 -1.0197029301 2.0160067756 -0.7062022557 0 -1.6327663391 1.4202564105 1.5530046439 0 -1.2716214116 -3.1930787641 0.9367694605 0 -1.7865628123 2.2211918254 0.4315370483 0 -2.8780511355 -2.4528514775 -0.1952388248 0 2.6352485909 -0.6260287796 -1.0425212674 0 3.1723218454 -1.5486252651 0.3445849692 0 1.2253809051 -3.0615027239 -0.2484240634 0 0.6500678812 -1.9246402784 -1.4781766062 0 2.5504730753 1.4528479062 0.333158585 0 2.9979657482 0.5455969414 1.7671151349 0 5.1913971046 -0.0471497992 0.7096094829 0 4.9589950617 1.6765664069 0.947427085 0 1.5649506111 -0.949727076 2.3788664029 0 -0.5770569046 -0.2238043562 2.3918267773 0 4.3038481754 1.9131211839 -1.4905523617 0 5.952679798 1.3072859148 -1.2790213469 0 4.6581713578 0.199621518 -1.7354103073 0 -1.1508262763 2.6361544321 -1.5822693455 0 -2.2390216625 1.5755501218 2.4357079056 0 -0.6402515757 -3.6679753232 1.6690732539 0 -3.8809700357 -2.2336107647 -0.5270094071 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/water/CONF30/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 hexaconazole CONF30 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1069 A 949 A 949 1381 1069 82 82 1887.1865884772 37 37 37 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 -0.0475321784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.370854 0.000000 4.670408 6.696654 0.000000 4.236678 6.469365 2.880987 0.000000 4.085030 5.830793 4.002760 1.363626 0.000000 6.094481 6.717743 4.155049 2.194563 2.260768 0.000000 3.256391 6.121242 1.436654 2.499082 3.377402 4.315090 0.000000 3.232903 6.972672 2.419331 3.831815 4.678631 5.799000 1.545401 0.000000 3.481177 6.790108 2.352833 1.457843 2.462242 3.609979 1.544916 2.515951 0.000000 3.729889 6.777200 3.138913 5.071771 5.810411 6.852431 2.587426 1.531951 3.910807 0.000000 2.789050 4.579617 2.439502 2.896968 3.202772 4.333926 1.544081 2.605056 2.529886 3.039725 0.000000 4.611528 8.057114 4.447885 6.373278 7.143946 8.258177 3.952086 2.559424 5.072946 1.534935 4.530026 0.000000 1.769557 4.014664 3.781111 3.640764 3.495726 5.126548 2.617769 3.221470 3.257152 3.516797 1.403198 4.816322 0.000000 4.047391 4.017190 2.713486 3.378060 3.604434 4.099291 2.535443 3.733902 3.485007 3.905041 1.400988 5.433998 2.377200 0.000000 4.256564 8.393527 5.434936 6.803183 7.406229 8.852478 4.601746 3.141977 5.436695 2.569218 5.088131 1.531948 4.996660 6.208001 0.000000 2.671013 2.721617 4.881801 4.598351 4.141009 5.662779 3.898091 4.553612 4.512719 4.598502 2.452784 5.855360 1.392937 2.768096 6.005611 0.000000 4.539402 2.731552 4.097076 4.386692 4.231067 4.732632 3.842431 4.936191 4.680444 4.909477 2.453354 6.384007 2.774057 1.390367 7.063543 2.415529 0.000000 5.487913 6.943518 3.024191 1.343560 2.209063 1.327786 3.258743 4.669338 2.523507 5.804514 3.668886 7.141935 4.644984 3.692278 7.775063 5.467851 4.668301 0.000000 3.976698 1.762585 4.988922 4.898251 4.459215 5.475132 4.358842 5.250594 5.085030 5.183027 2.817059 6.549829 2.392637 2.387304 6.956477 1.387309 1.386665 5.462120 0.000000 5.302844 6.005661 4.566206 2.096761 1.320793 1.362422 4.291430 5.727943 3.495268 6.786072 4.026305 8.190510 4.461150 3.990706 8.585669 4.866748 4.428098 2.099999 4.840545 0.000000 2.602578 7.134108 3.334699 4.023160 4.676936 6.144874 2.171652 1.087994 2.638499 2.162166 2.998240 2.822129 3.177387 4.317460 2.828139 4.522403 5.398147 5.076512 5.461861 5.869552 0.000000 4.207509 7.970705 2.486239 4.106458 5.159774 6.023445 2.122495 1.094626 2.760256 2.162022 3.488557 2.768491 4.256581 4.479233 3.460469 5.602127 5.776107 4.775305 6.229737 6.141339 1.750342 0.000000 4.346686 7.839005 2.513569 2.079269 3.268576 4.003141 2.153998 2.740729 1.089947 4.216916 3.461507 5.184339 4.277800 4.334335 5.595531 5.570553 5.612514 2.767131 6.118906 4.148667 2.924013 2.535949 0.000000 2.814795 6.817116 3.315842 2.061364 2.545090 4.231232 2.183224 2.740187 1.086484 4.134004 2.854790 5.157333 3.098927 4.023973 5.209062 4.348882 5.058431 3.336733 5.174176 3.791116 2.411873 3.134583 1.770800 0.000000 3.175056 5.904308 3.646174 5.222988 5.723498 6.946107 2.868802 2.161565 4.198610 1.095635 2.747638 2.156292 2.868541 3.600358 2.785419 3.760795 4.357589 6.046271 4.405668 6.708395 2.494275 3.065235 4.740619 4.277838 0.000000 4.567540 6.807265 2.822506 5.237440 6.070468 6.770495 2.780658 2.165198 4.245491 1.096536 3.199161 2.154229 3.974490 3.692235 3.494064 4.941767 4.717473 5.735551 5.242433 6.882521 3.065669 2.537668 4.496179 4.706019 1.754875 0.000000 5.350769 8.919367 4.459555 6.529097 7.457455 8.396195 4.198258 2.783703 5.191447 2.160901 5.075354 1.096696 5.557079 5.947482 2.163067 6.696186 7.030918 7.191598 7.342658 8.468893 3.152611 2.542506 5.072813 5.379131 3.060423 2.506154 0.000000 5.310424 8.165533 5.086538 7.206118 7.941806 8.978849 4.724337 3.484363 5.984529 2.149415 5.092362 1.095427 5.350134 5.811995 2.154033 6.212450 6.624480 7.907853 6.787143 8.931801 3.829052 3.735971 6.149734 6.117115 2.495667 2.407616 1.755496 0.000000 4.982087 6.662446 0.966019 3.788076 4.815792 4.937015 1.974515 2.556229 3.213137 2.772662 2.678983 4.056269 3.996831 2.761976 5.235920 4.999366 4.065005 3.893380 5.007940 5.350296 3.599474 2.660944 3.387855 4.082187 3.305834 2.159575 4.092943 4.523933 0.000000 4.924351 4.857698 2.276491 3.431582 3.935327 3.861590 2.694847 3.952420 3.629367 4.159685 2.141811 5.666007 3.362069 1.080555 6.630292 3.848438 2.126283 3.378787 3.359114 4.117783 4.719686 4.472604 4.274604 4.401773 4.102526 3.709856 6.011333 6.028729 2.261709 0.000000 3.756928 7.703563 5.737497 6.896819 7.316036 8.907732 4.754517 3.483729 5.627355 2.802296 4.910308 2.176730 4.551156 6.017194 1.095247 5.382006 6.689510 7.940468 6.393938 8.504072 3.071195 4.078207 5.980529 5.298932 2.571400 3.766676 3.077518 2.535531 5.538038 6.592614 0.000000 5.268117 9.360747 6.391136 7.842442 8.472629 9.902469 5.643956 4.146745 6.449395 3.513294 6.170638 2.178025 6.070544 7.258254 1.094026 7.031680 8.097662 8.795086 7.978541 9.658935 3.846945 4.303803 6.518880 6.213107 3.767668 4.311549 2.523628 2.465938 6.142183 7.645706 1.769301 0.000000 3.935957 8.606616 5.282132 6.300575 6.908511 8.433541 4.342275 2.884853 4.887238 2.885594 5.009804 2.189530 4.914173 6.258478 1.093549 6.049527 7.202744 7.335762 7.093448 8.136485 2.292163 3.096853 4.962873 4.543517 3.208106 3.891486 2.514627 3.077252 5.274115 6.679894 1.766800 1.763792 0.000000 2.764228 2.864051 5.864612 5.388310 4.781021 6.489963 4.768716 5.244996 5.259654 5.253756 3.426667 6.347822 2.152632 3.849382 6.264028 1.081328 3.397148 6.351386 2.152155 5.550238 5.026682 6.317813 6.315758 4.904580 4.332285 5.727240 7.257867 6.682072 5.993712 4.929707 5.503150 7.233094 6.301158 0.000000 5.621042 2.883864 4.674566 5.064272 4.919330 4.992450 4.686660 5.826822 5.513288 5.731119 3.426970 7.195945 3.856036 2.151615 7.987908 3.398873 1.082047 5.091414 2.153665 4.853685 6.379932 6.589075 6.380353 5.993051 5.232115 5.379020 7.798955 7.350961 4.566230 2.449843 7.637972 8.998619 8.176960 4.295718 0.000000 6.089200 7.657391 2.746879 2.129469 3.235225 2.152433 3.394163 4.669742 2.848858 5.767834 4.100103 7.027538 5.254444 4.076069 7.802764 6.171999 5.185428 1.077230 6.125995 3.155936 5.228297 4.558687 2.743208 3.822214 6.179662 5.567803 6.931023 7.774089 3.571498 3.519756 8.097901 8.769905 7.390677 7.111538 5.535192 0.000000 5.821316 5.901655 5.569019 3.137061 2.099544 2.154073 5.234834 6.654137 4.481871 7.648837 4.760472 9.066826 4.982701 4.623502 9.397596 5.126228 4.767769 3.141962 5.015039 1.078881 6.731358 7.139875 5.180525 4.640096 7.462796 7.765743 9.413697 9.777956 6.304802 4.845077 9.225782 10.478747 8.960903 5.681714 5.097391 4.169225 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3044023 0.2459985 0.1703491 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= 949 RedAO= T EigKep= 1.02D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 8.63D-07 NBFU= 945 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= 1055 1055 1055 1055 1055 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.92203337110 -1703.97794935596 -0.055915984866 -1703.97786729979 0.000082056170 -1703.97830344700 -0.000436147205 -1703.97833833622 -0.000034889224 -1703.97834163480 -0.000003298578 -1703.97834220140 -0.000000566601 -1703.97834222944 -0.000000028036 -1703.97834223494 -0.000000005502 -1703.97834223505 -0.000000000106 -1703.97834223516 -0.000000000109 -1703.97834223516 -0.000000000001 -1703.97834224 12 1.698082554214e+03 -7.784164761563e+03 2.494958368197e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT44698.700S Tue Jul 13 18:15:09 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF30 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9783422 RMSD=5.401e-09 Dipole=2.4962249,0.176301,0.7220098 Quadrupole=-0.7852585,-4.0353045,4.820563,-7.9866606,3.4239387,2.4768093 PG=C01 [X(C14H17Cl2N3O1)] 0 0.7972137591 0.7844132101 -2.2281418381 0 -2.9797130895 3.5185214465 0.4374810666 0 1.1445411122 -1.5830435684 1.7827458733 0 -0.7840799561 -2.5402019485 -0.1315046085 0 -1.818166185 -2.0440293341 -0.869036246 0 -2.5991904402 -3.1704128027 0.9288324427 0 1.1174368646 -1.0292880268 0.4573798714 0 2.5663705399 -0.688887144 0.0414688998 0 0.5994956504 -2.1868208923 -0.4250140086 0 3.125838241 0.5868958163 0.678844191 0 0.1292190854 0.1560183034 0.4058097094 0 4.6105965366 0.8168557139 0.364780695 0 -0.0821860305 0.9857950736 -0.7058301606 0 -0.6832850652 0.4051253154 1.5196095233 0 4.8966671998 1.0706019244 -1.1186752878 0 -1.0197029301 2.0160067756 -0.7062022557 0 -1.6327663391 1.4202564105 1.5530046439 0 -1.2716214116 -3.1930787641 0.9367694605 0 -1.7865628123 2.2211918254 0.4315370483 0 -2.8780511355 -2.4528514775 -0.1952388248 0 2.6352485909 -0.6260287796 -1.0425212674 0 3.1723218454 -1.5486252651 0.3445849692 0 1.2253809051 -3.0615027239 -0.2484240634 0 0.6500678812 -1.9246402784 -1.4781766062 0 2.5504730753 1.4528479062 0.333158585 0 2.9979657482 0.5455969414 1.7671151349 0 5.1913971046 -0.0471497992 0.7096094829 0 4.9589950617 1.6765664069 0.947427085 0 1.5649506111 -0.949727076 2.3788664029 0 -0.5770569046 -0.2238043562 2.3918267773 0 4.3038481754 1.9131211839 -1.4905523617 0 5.952679798 1.3072859148 -1.2790213469 0 4.6581713578 0.199621518 -1.7354103073 0 -1.1508262763 2.6361544321 -1.5822693455 0 -2.2390216625 1.5755501218 2.4357079056 0 -0.6402515757 -3.6679753232 1.6690732539 0 -3.8809700357 -2.2336107647 -0.5270094071