Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization tetraconazole CONF347 water EM64L-G16RevC.01 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 361.0582127999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6557,.861,-3.0305;-2.9879,3.4677,1.4391;2.7683,-.2691,1.5225;4.0195,-1.2658,.0757;4.9824,1.134,.8355;3.1266,2.1214,.244;2.14,-.2796,-.6228;-1.5116,-2.6733,-.1353;-.8104,-3.427,.7182;-2.7492,-2.7886,1.6487;-.0131,-1.036,-1.2583;-.9609,-2.2361,-1.3952;1.291,-1.4368,-.5904;-.7172,.1176,-.5881;-1.5044,1.0137,-1.3092;-.6793,.2926,.7934;3.1683,-.2193,.2259;-2.2051,2.0459,-.7046;-1.3695,1.3091,1.4302;-2.6521,-2.291,.4399;-2.1251,2.1842,.6695;3.9396,1.0756,-.0228;-1.5938,-3.4691,1.765;.2382,-.7567,-2.2843;-1.7946,-1.9715,-2.0434;-.4485,-3.0765,-1.8612;1.1491,-1.7926,.4298;1.7508,-2.2448,-1.1626;-.103,-.3824,1.4117;-2.8016,2.725,-1.2975;-1.3142,1.4116,2.5046;-3.3826,-1.6731,-.0581;4.3039,1.1451,-1.0476;-1.3224,-4.023,2.6496; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2614400/Gau-28792.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2614400/" chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF347/opt- #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 tetraconazole CONF347 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7347 1.7275 1.3578 1.3573 1.3519 1.3512 1.4356 1.3347 1.3372 1.4428 1.3333 1.3082 1.3109 1.3459 1.5354 1.519 1.5085 1.0926 1.0887 1.089 1.0898 1.0916 1.3939 1.393 1.3864 1.3839 1.0817 1.5276 1.3833 1.081 1.384 1.0807 1.0786 1.0898 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 118.5329 121.8689 109.5608 128.0465 102.4052 102.0021 111.2807 110.4384 104.9568 114.0228 106.4283 109.2165 113.2437 107.5346 108.6255 109.623 110.5417 107.043 106.5656 111.1834 109.6183 112.7037 109.0504 107.6898 121.6954 121.6019 116.5905 120.3978 117.0162 122.5832 122.3493 120.1961 117.4528 105.1998 112.2492 109.5893 112.2075 108.5962 108.8898 118.5799 120.4886 120.9314 118.9335 120.1079 120.9586 110.6312 122.9817 126.3753 119.2017 119.8425 120.9556 107.7843 108.8267 109.6506 108.6721 109.723 112.08 115.3881 121.478 123.1315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 160.33 37.1591 -81.7948 -60.0315 58.1967 178.4449 173.2269 0.904 -79.0399 159.6941 44.1727 91.7622 -29.5038 -145.0252 -1.2154 179.9583 -172.9323 8.2414 -0.3369 179.1201 0.9254 179.7026 -0.3572 -179.8042 70.9512 -168.9663 -51.1987 -56.7389 63.3436 -178.8887 -174.3275 -54.245 63.5226 174.9336 -62.8498 56.6845 -59.3418 62.8748 -177.5908 61.1295 -176.6539 -57.1195 -84.5536 91.4641 149.2791 -34.7032 30.3805 -153.6018 -2.19 177.1885 -178.3973 0.9812 -176.9699 2.5338 -0.7587 178.745 178.9566 -0.9254 -0.4417 179.6763 0.0078 -179.9815 -179.5089 0.5019 57.0054 -60.1141 178.4529 -57.4108 -174.5302 64.0367 -179.8642 63.0163 -58.4167 179.8191 -0.3665 -0.2994 179.515 -179.61 0.5768 0.3792 -179.4341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2374.3614981313 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.13D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.51D-07 NBFU= 586 Berny optimization. local minimum Step number 16 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00324 0.00410 0.00524 0.00594 0.01054 0.01595 0.01837 0.02094 0.02170 0.02226 0.02257 0.02269 0.02289 0.02303 0.02308 0.02312 0.02650 0.02694 0.04300 0.04615 0.05039 0.05183 0.05483 0.05749 0.05780 0.05934 0.06116 0.07154 0.07956 0.08363 0.08508 0.09781 0.11229 0.13149 0.13613 0.15584 0.15970 0.16003 0.16011 0.16059 0.16075 0.17294 0.18806 0.19024 0.19491 0.21516 0.21875 0.22370 0.23177 0.23365 0.23565 0.24086 0.24655 0.24835 0.24963 0.25020 0.25354 0.26329 0.27292 0.27743 0.28796 0.30728 0.31373 0.32302 0.33211 0.34570 0.34609 0.34701 0.34903 0.35016 0.35202 0.35701 0.35834 0.35919 0.35960 0.36264 0.36899 0.37734 0.40879 0.43779 0.44224 0.46777 0.47924 0.48271 0.48841 0.49486 0.51853 0.52648 0.53460 0.54547 0.55346 0.56895 0.58289 0.62100 0.84360 -2.80631077e-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 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 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 3.34185 3.33110 2.60346 2.60356 2.57986 2.58018 2.76596 2.52524 2.57526 2.75478 2.53910 2.49808 2.50847 2.57368 2.92391 2.87721 2.86901 2.06380 2.05810 2.05965 2.05547 2.05996 2.64604 2.64594 2.63029 2.62725 2.04468 2.90838 2.62357 2.04345 2.62446 2.04468 2.03791 2.05856 2.03885 2.04495 2.13199 1.90996 2.23105 1.79119 1.79077 1.93496 1.93622 1.83578 1.99193 1.85587 1.90027 1.97583 1.86651 1.88912 1.91076 1.92721 1.89177 1.85965 1.90995 1.88780 1.97762 1.92148 1.90500 2.12833 2.11994 2.03314 2.10554 2.03419 2.14341 2.13625 2.08742 2.05949 1.82846 1.96419 1.91057 1.96306 1.88916 1.90576 2.06273 2.10682 2.11364 2.07094 2.10326 2.10899 1.92806 2.14127 2.21381 2.07561 2.08776 2.11981 1.87659 1.90068 1.91752 1.89950 1.91781 1.95012 2.00456 2.12482 2.15377 2.78389 0.63960 -1.43392 -1.04938 1.01101 3.10850 3.01652 0.01676 -1.38680 2.79054 0.75562 1.58521 -0.52064 -2.55556 -0.02178 3.12895 -3.01126 0.13946 -0.00682 3.12573 0.01629 -3.13490 -0.00564 -3.13802 1.26169 -2.94093 -0.85946 -0.97053 1.11004 -3.09168 -3.02245 -0.94188 1.13959 3.02928 -1.15262 0.98614 -1.05234 1.04894 -3.09548 1.04286 -3.13904 -1.00028 -1.47432 1.60091 2.60796 -0.60000 0.53784 -2.67012 -0.03651 3.09448 -3.11485 0.01614 -3.09263 0.04054 -0.01395 3.11921 3.12311 -0.01520 -0.00829 3.13659 0.00411 -3.14090 -3.12918 0.00899 0.97373 -1.06719 3.09508 -1.00975 -3.05067 1.11161 3.13112 1.09021 -1.03070 -3.14064 -0.00251 -0.00234 3.13578 -3.14056 0.00452 0.00446 -3.13364 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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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-0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 3.34184 3.33108 2.60347 2.60359 2.57985 2.58017 2.76601 2.52521 2.57526 2.75476 2.53911 2.49808 2.50848 2.57368 2.92390 2.87720 2.86900 2.06380 2.05811 2.05965 2.05547 2.05995 2.64604 2.64595 2.63029 2.62724 2.04469 2.90840 2.62357 2.04345 2.62447 2.04468 2.03791 2.05856 2.03885 2.04495 2.13197 1.90995 2.23107 1.79120 1.79077 1.93501 1.93623 1.83576 1.99190 1.85585 1.90027 1.97585 1.86652 1.88913 1.91074 1.92720 1.89176 1.85963 1.90994 1.88777 1.97765 1.92151 1.90500 2.12834 2.11992 2.03314 2.10554 2.03421 2.14340 2.13624 2.08741 2.05950 1.82845 1.96421 1.91056 1.96306 1.88914 1.90577 2.06273 2.10681 2.11364 2.07093 2.10326 2.10899 1.92807 2.14127 2.21381 2.07561 2.08776 2.11981 1.87660 1.90067 1.91753 1.89950 1.91782 1.95011 2.00456 2.12482 2.15377 2.78350 0.63920 -1.43429 -1.04936 1.01103 3.10851 3.01652 0.01674 -1.38658 2.79077 0.75584 1.58544 -0.52040 -2.55532 -0.02176 3.12894 -3.01126 0.13944 -0.00680 3.12574 0.01629 -3.13489 -0.00564 -3.13802 1.26146 -2.94115 -0.85970 -0.97077 1.10980 -3.09193 -3.02268 -0.94211 1.13934 3.02911 -1.15280 0.98601 -1.05248 1.04879 -3.09558 1.04270 -3.13922 -1.00041 -1.47471 1.60054 2.60752 -0.60042 0.53744 -2.67049 -0.03646 3.09453 -3.11483 0.01616 -3.09267 0.04050 -0.01397 3.11920 3.12310 -0.01522 -0.00829 3.13658 0.00411 -3.14090 -3.12919 0.00898 0.97370 -1.06722 3.09505 -1.00976 -3.05068 1.11159 3.13111 1.09019 -1.03072 -3.14065 -0.00252 -0.00235 3.13578 -3.14055 0.00453 0.00448 -3.13362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.001706 0.000452 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.053068e-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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7684 1.7627 1.3777 1.3777 1.3652 1.3654 1.4637 1.3363 1.3628 1.4578 1.3436 1.3219 1.3274 1.3619 1.5473 1.5226 1.5182 1.0921 1.0891 1.0899 1.0877 1.0901 1.4002 1.4002 1.3919 1.3903 1.082 1.539 1.3883 1.0813 1.3888 1.082 1.0784 1.0893 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 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.1669 122.1538 109.4325 127.8298 102.6277 102.6034 110.8649 110.9371 105.1823 114.129 106.3334 108.8775 113.2069 106.9434 108.2386 109.4784 110.4208 108.3903 106.5502 109.4323 108.1629 113.3093 110.0925 109.1484 121.9442 121.4637 116.4901 120.6386 116.5506 122.8082 122.3979 119.6005 117.9998 104.763 112.5399 109.4673 112.4748 108.2408 109.1919 118.1854 120.7117 121.1026 118.6558 120.5077 120.8362 110.47 122.6856 126.842 118.9237 119.6197 121.4563 107.5209 108.9008 109.866 108.8332 109.8823 111.7338 114.853 121.7429 123.4019 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 159.5049 36.6461 -82.1574 -60.125 57.9268 178.1038 172.8337 0.9602 -79.4576 159.8861 43.2937 90.8258 -29.8306 -146.423 -1.2478 179.2754 -172.5327 7.9905 -0.3906 179.091 0.9335 -179.6168 -0.3232 -179.7951 72.2896 -168.5027 -49.2433 -55.6072 63.6004 -177.1401 -173.1734 -53.9658 65.2937 173.5647 -66.0405 56.5018 -60.2949 60.0999 -177.3579 59.7514 -179.8538 -57.3116 -84.4722 91.7252 149.4252 -34.3774 30.8161 -152.9865 -2.0917 177.3008 -178.468 0.9245 -177.1945 2.3227 -0.7994 178.7177 178.9409 -0.871 -0.4749 179.7132 0.2355 -179.9604 -179.2891 0.5151 55.7905 -61.1453 177.3353 -57.8544 -174.7902 63.6903 179.4002 62.4644 -59.055 -179.9454 -0.1439 -0.1343 179.6672 -179.9409 0.259 0.2557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0429715754 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 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6557,.861,-3.0305;-2.9879,3.4677,1.4391;2.7683,-.2691,1.5225;4.0195,-1.2658,.0757;4.9824,1.1339,.8354;3.1266,2.1214,.244;2.14,-.2796,-.6228;-1.5116,-2.6733,-.1353;-.8104,-3.427,.7182;-2.7492,-2.7886,1.6487;-.0131,-1.036,-1.2583;-.9609,-2.2361,-1.3952;1.291,-1.4368,-.5904;-.7172,.1176,-.5881;-1.5044,1.0137,-1.3092;-.6793,.2926,.7934;3.1682,-.2193,.2259;-2.2051,2.0459,-.7046;-1.3695,1.3091,1.4302;-2.6521,-2.291,.4399;-2.1251,2.1842,.6695;3.9396,1.0756,-.0228;-1.5938,-3.4691,1.765;.2382,-.7567,-2.2843;-1.7946,-1.9715,-2.0434;-.4485,-3.0765,-1.8612;1.1491,-1.7926,.4298;1.7508,-2.2448,-1.1626;-.103,-.3824,1.4117;-2.8016,2.725,-1.2975;-1.3142,1.4116,2.5046;-3.3826,-1.6731,-.0581;4.3039,1.1451,-1.0476;-1.3224,-4.023,2.6496; 0.000000 5.342943 0.000000 6.448108 6.863239 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1.388336 1.388806 4.524788 0.000000 6.451518 7.581742 2.383272 2.365225 1.365201 1.365374 2.346600 6.684710 6.657914 7.990485 4.695756 6.121880 3.727560 4.851758 5.669597 4.815633 1.539050 6.342157 5.576735 7.494773 6.280922 0.000000 6.526013 7.117077 5.463603 6.302690 8.145766 7.591688 5.550073 2.095777 1.321926 1.361931 4.240417 3.498493 4.301075 4.416051 5.470199 4.022872 6.030254 6.102825 4.818409 2.099016 5.800553 7.466647 0.000000 2.637721 6.537690 4.600300 4.508936 6.029220 4.834222 2.575413 3.392259 4.203457 5.371649 1.092116 2.114671 2.108585 2.137898 2.682418 3.386108 3.901023 4.058308 4.558556 4.273679 4.804045 4.746740 5.259810 0.000000 3.043661 6.644235 6.051897 6.240507 8.043362 6.871021 4.542528 2.058295 3.305448 3.924181 2.168867 1.089098 3.457900 2.790549 3.123449 3.831084 5.749655 4.299884 4.842576 2.655066 5.016959 6.855484 4.137089 2.390872 0.000000 4.344843 7.824408 5.444919 5.177090 7.402059 6.697758 4.021963 2.075461 2.652434 4.237818 2.181459 1.089920 2.696304 3.471067 4.299151 4.313808 5.055046 5.581978 5.589242 3.302763 6.107045 6.338876 3.861152 2.480757 1.767215 0.000000 5.227963 6.793724 2.443669 2.910460 4.820952 4.401459 2.093996 2.918252 2.646077 4.277587 2.193602 2.861014 1.087709 2.856762 4.241535 2.785756 2.537971 5.228896 4.110838 3.895135 5.151155 4.016742 3.567659 3.049274 3.880966 3.094668 0.000000 5.030703 7.922423 3.488639 2.746994 5.092948 4.811191 2.079752 3.484308 3.447821 5.390797 2.155639 2.738223 1.090082 3.484303 4.638129 4.036381 2.824135 5.887509 5.414368 4.728457 6.187302 4.141641 4.679606 2.417825 3.679366 2.453854 1.774610 0.000000 4.906710 4.855593 2.863058 4.423304 5.365878 4.329047 3.059894 3.125889 3.222660 3.623666 2.750342 3.487647 2.657293 2.151248 3.370835 1.082000 3.492346 3.861952 2.125095 3.365339 3.361794 4.576098 3.481363 3.725996 4.181692 4.250541 2.102679 3.677560 0.000000 2.811386 2.866652 6.932575 8.074302 8.308858 6.241804 5.860780 5.696332 6.812480 6.253251 4.706882 5.333135 5.907071 3.426788 2.155002 3.861571 6.864422 1.081346 3.404768 5.313884 2.155880 7.143445 7.041306 4.748336 4.907960 6.336268 6.253702 6.777671 4.943279 0.000000 5.619922 2.878587 4.515097 6.467841 6.562855 5.128786 5.000947 4.905484 5.210166 4.549614 4.697738 5.394902 4.971456 3.421361 3.852808 2.151954 5.312689 3.403525 1.081999 4.486121 2.154070 5.906040 4.969267 5.498752 5.737762 6.350862 4.539553 6.041128 2.447650 4.300553 0.000000 4.265819 5.409174 6.525886 7.436836 8.926214 7.632230 5.766763 2.129163 3.235681 2.154471 3.636306 2.834180 4.725422 3.255760 3.498143 3.472920 6.746562 3.953954 3.925428 1.078416 4.134582 7.888205 3.156581 4.345216 2.562481 3.737237 4.601881 5.308814 3.848561 4.600358 4.556998 0.000000 6.413524 8.187850 3.332367 2.682681 2.015240 2.015587 2.641189 7.090758 7.158176 8.606723 4.903355 6.325534 4.030702 5.231928 5.922432 5.458432 2.190203 6.697876 6.282991 7.986168 6.841684 1.089345 8.088616 4.714537 6.988464 6.439739 4.550520 4.248544 5.326411 7.408942 6.737030 8.324448 0.000000 7.565109 7.791216 5.725242 6.589908 8.413356 8.081908 6.157824 3.136116 2.100538 2.153311 5.144554 4.487072 4.968448 5.329254 6.441698 4.771159 6.438763 7.015221 5.486882 3.140930 6.575924 7.890636 1.078913 6.178074 5.185206 4.732944 4.096624 5.289237 4.071355 7.978040 5.453878 4.170043 8.578963 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8391,-.7969,3.0083;-3.1525,-3.3308,-1.5765;2.8209,.0931,-1.4215;4.0922,1.0729,.0575;4.9897,-1.3847,-.6887;3.0896,-2.3236,-.0901;2.1541,.1364,.7346;-1.3864,2.7606,.1075;-.6182,3.4836,-.7551;-2.5855,2.9272,-1.7226;-.0013,1.0254,1.2768;-.8803,2.2935,1.3923;1.3491,1.3563,.6562;-.7506,-.0919,.5731;-1.6189,-.949,1.2602;-.6674,-.2675,-.8135;3.1956,.0382,-.0969;-2.3563,-1.9437,.6244;-1.3894,-1.2477,-1.4849;-2.5413,2.4281,-.4934;-2.2264,-2.0783,-.7512;3.9352,-1.2843,.1726;-1.3834,3.5583,-1.8305;.1999,.722,2.3065;-1.747,2.0789,2.0159;-.3178,3.1054,1.853;1.2792,1.6777,-.3805;1.8487,2.1311,1.2379;-.0275,.3813,-1.3969;-3.0139,-2.5901,1.1893;-1.3013,-1.3568,-2.5578;-3.3044,1.8429,-.0053;4.2899,-1.3459,1.2007;-1.069,4.0899,-2.7151; 0.2306446 0.1591715 0.1276190 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 588 RedAO= T EigKep= 1.21D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.84D-07 NBFU= 586 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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 -7.90641426e-02 6.52199052e-01 2.29954666e+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 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001994460 -0.000356129 -0.014925960 -0.007962689 0.011676614 0.007073721 -0.003992960 -0.000248877 0.013570980 0.009459122 -0.011020434 -0.001669714 0.008928245 0.000713347 0.007334023 -0.006814287 0.009590790 0.002307927 0.001187650 0.009299769 -0.005723227 -0.002437369 0.003697471 -0.010560412 0.015803331 -0.009649854 0.001158224 -0.009947453 -0.000024553 0.012181840 0.001966763 0.000623737 -0.002609911 -0.000306486 -0.001742592 -0.009959127 -0.005503041 -0.012355145 0.000672716 0.001763214 -0.000529967 0.000085592 0.000346679 0.000897162 0.006470448 0.002652848 -0.002640146 0.004187338 -0.003613367 0.002218674 -0.005815001 -0.002747412 0.003404648 -0.002822139 0.001043618 -0.000026193 0.004855518 -0.010944136 0.009242298 -0.009290192 0.004032551 -0.006307596 -0.003605644 0.001791302 -0.001773551 -0.009598592 0.002421028 -0.008161165 0.015355451 0.000551516 0.000585209 0.000659839 -0.001033876 0.000984812 0.000593066 0.001272116 -0.001107239 0.000684004 0.001339565 0.002897092 0.000528468 0.001891876 0.001046080 -0.000333887 0.000635627 -0.000973493 -0.000837026 -0.000290650 0.000382736 -0.000263780 -0.000307988 0.000579120 0.001078498 0.000906938 0.000417789 -0.000799855 -0.000342826 -0.001029157 -0.000522725 0.000245010 -0.000311256 0.000539536 0.015803331 0.005676348 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67595666935 -2061.67596074324 -0.000004073886 -2061.67596075910 -0.000000015861 -2061.67596078685 -0.000000027751 -2061.67596078891 -0.000000002062 -2061.67596078930 -0.000000000388 -2061.67596078924 0.000000000058 -2061.67596078917 0.000000000075 -2061.67596078921 -0.000000000044 -2061.67596079 9 2.055415179475e+03 -9.573343964672e+03 3.102523477646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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) PT119815.100S 2021-08-24T17:14:33.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.310074 0.365640 -0.138549 -0.136637 -0.174568 -0.162819 0.011467 0.200692 -0.249808 -0.247146 0.664623 -0.671110 -0.966965 0.470254 -0.210623 -0.630374 -0.013400 -0.605207 -0.761136 -0.172673 0.551716 0.310576 -0.025756 0.197167 0.220082 0.209444 0.228213 0.220441 0.196218 0.198298 0.183040 0.199639 0.257218 0.171967 -0.00000 -101.56497 -101.56363 -24.71494 -24.71471 -24.71425 -24.71316 -19.18454 -14.40694 -14.34744 -14.31599 -10.41467 -10.36278 -10.25323 -10.25027 -10.24310 -10.23996 -10.22658 -10.22566 -10.20818 -10.20488 -10.20074 -10.19364 -10.19307 -9.47976 -9.47820 -7.24420 -7.24271 -7.23469 -7.23426 -7.23311 -7.23272 -1.29958 -1.27764 -1.22887 -1.22385 -1.10150 -1.08992 -0.92139 -0.91378 -0.88351 -0.85964 -0.84039 -0.82163 -0.78629 -0.75979 -0.74066 -0.72149 -0.67147 -0.65504 -0.63531 -0.62876 -0.61026 -0.60496 -0.60238 -0.59100 -0.58364 -0.56503 -0.56185 -0.54525 -0.51996 -0.51028 -0.49462 -0.48536 -0.48208 -0.47635 -0.47113 -0.46031 -0.45673 -0.45157 -0.44600 -0.44086 -0.43540 -0.43194 -0.42903 -0.42863 -0.42418 -0.41716 -0.40806 -0.40395 -0.38650 -0.37379 -0.37089 -0.36610 -0.35681 -0.34450 -0.33514 -0.33184 -0.32916 -0.32323 -0.30236 -0.29798 -0.27931 -0.26839 -0.25647 -0.03601 -0.03541 -0.01281 -0.01077 0.00129 0.01166 0.01312 0.01659 0.02295 0.02449 0.03006 0.03503 0.03826 0.04003 0.04664 0.04876 0.05344 0.05773 0.06014 0.06730 0.07131 0.07354 0.07568 0.07902 0.08424 0.08875 0.09469 0.09537 0.10077 0.10214 0.10484 0.10776 0.11408 0.11510 0.11850 0.12024 0.12591 0.12966 0.13086 0.13507 0.13847 0.14044 0.14412 0.14834 0.15518 0.15953 0.16171 0.16459 0.16605 0.17215 0.17309 0.17442 0.17897 0.18185 0.18509 0.18866 0.19054 0.19534 0.19843 0.19866 0.20259 0.20531 0.20761 0.21302 0.21370 0.21846 0.22027 0.22259 0.22377 0.22826 0.23268 0.23722 0.23803 0.23963 0.24041 0.24564 0.24716 0.25320 0.25596 0.25966 0.26120 0.26420 0.26954 0.27376 0.27717 0.27914 0.28238 0.28500 0.28821 0.29140 0.29910 0.30066 0.30304 0.30515 0.30945 0.31210 0.31915 0.32159 0.32490 0.32712 0.33300 0.33636 0.33851 0.34480 0.34888 0.35191 0.35829 0.36001 0.36639 0.36943 0.38064 0.38589 0.39131 0.39283 0.39825 0.40293 0.41009 0.41718 0.42355 0.43249 0.43517 0.44119 0.44570 0.45285 0.45678 0.46221 0.46720 0.47289 0.47926 0.48237 0.49294 0.50354 0.50844 0.51071 0.51905 0.52533 0.53634 0.54889 0.55172 0.56905 0.56987 0.57738 0.59085 0.59590 0.60199 0.60487 0.60797 0.61371 0.61923 0.62214 0.63555 0.64504 0.64935 0.65452 0.65914 0.66529 0.66867 0.67162 0.68903 0.69148 0.69473 0.70009 0.70660 0.71255 0.71931 0.72467 0.72968 0.73255 0.73703 0.74999 0.75507 0.75814 0.76082 0.77280 0.78919 0.79438 0.80308 0.81800 0.82736 0.82961 0.84505 0.85422 0.86304 0.86367 0.86762 0.87124 0.87367 0.88463 0.88816 0.89490 0.90299 0.91449 0.91876 0.92203 0.92636 0.93943 0.94370 0.95114 0.95791 0.96511 0.96849 0.98239 0.98547 0.99170 0.99958 1.01140 1.02400 1.02806 1.03874 1.04712 1.05695 1.07061 1.07502 1.08169 1.09627 1.10284 1.10820 1.12654 1.15134 1.15846 1.16405 1.18841 1.20020 1.22150 1.22503 1.24131 1.25571 1.26415 1.28499 1.28754 1.30168 1.30644 1.31548 1.32169 1.33090 1.33223 1.34226 1.34791 1.35983 1.37217 1.38497 1.39656 1.40966 1.42041 1.43467 1.44725 1.45052 1.46584 1.47428 1.48017 1.49138 1.50314 1.50844 1.52084 1.52662 1.53837 1.54101 1.55195 1.55851 1.56251 1.58016 1.58507 1.59386 1.60524 1.61282 1.61824 1.61956 1.63329 1.64069 1.65744 1.66909 1.67624 1.68190 1.69727 1.70724 1.71962 1.73014 1.73482 1.74523 1.75428 1.76620 1.77091 1.77559 1.78609 1.79915 1.80568 1.81385 1.83337 1.85019 1.86208 1.86881 1.87687 1.87879 1.88750 1.90347 1.92926 1.93528 1.94795 1.95130 1.95915 1.96482 1.97949 1.99136 2.00266 2.01140 2.01806 2.02892 2.03651 2.05157 2.05883 2.06983 2.08927 2.11689 2.11855 2.14850 2.16817 2.18880 2.20017 2.21904 2.24022 2.24818 2.26416 2.27725 2.28135 2.29036 2.30804 2.31075 2.33104 2.34025 2.34924 2.36803 2.39798 2.40420 2.42270 2.44589 2.45556 2.46105 2.47599 2.48585 2.51560 2.52497 2.53320 2.56008 2.56739 2.58970 2.59665 2.60510 2.62093 2.62824 2.65546 2.67311 2.69070 2.70811 2.71220 2.72707 2.73336 2.75598 2.76448 2.77667 2.79604 2.80427 2.82090 2.82625 2.83023 2.84018 2.85598 2.86010 2.86898 2.87898 2.88688 2.89452 2.91114 2.92031 2.92991 2.93750 2.96372 2.97385 2.98635 3.00300 3.04076 3.04997 3.09025 3.10073 3.10762 3.12485 3.14088 3.15204 3.17173 3.18871 3.21706 3.22487 3.24529 3.25619 3.30837 3.37691 3.41322 3.49591 3.50731 3.51967 3.56407 3.57392 3.64290 3.67291 3.68934 3.75389 3.75654 3.75863 3.76464 3.77674 3.78445 3.79100 3.80514 3.80928 3.80979 3.82500 3.83539 3.84379 3.84732 3.84976 3.90635 3.92744 3.95103 3.97739 3.99092 4.00071 4.02033 4.06381 4.06666 4.09401 4.13867 4.14922 4.17361 4.18850 4.26691 4.30637 4.39574 4.46180 4.64305 4.67462 4.79461 4.80635 4.82925 4.88839 4.90553 5.08008 5.14762 5.37915 5.43282 5.70777 6.29086 6.32679 6.35385 6.37436 6.38331 6.40378 6.42143 6.49656 6.52775 6.59002 6.68956 6.74458 9.77374 9.81338 23.52191 23.58717 23.63689 23.83848 23.87773 23.88481 23.91622 23.94032 23.95173 23.97931 24.04853 24.07170 24.15810 25.84118 25.90603 26.11478 26.30078 26.61334 26.74087 35.48053 35.53651 35.67508 49.92887 66.74577 66.77358 66.77893 66.82432 215.76607 215.81368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.321575 0.374610 -0.143265 -0.145544 -0.177839 -0.168026 0.011966 0.209077 -0.263303 -0.255319 0.679096 -0.660843 -0.966996 0.452652 -0.235863 -0.614277 -0.039091 -0.600884 -0.777039 -0.171002 0.552354 0.322573 -0.027307 0.199506 0.222982 0.210634 0.229754 0.226318 0.197739 0.201759 0.186493 0.205217 0.262654 0.179639 -0.00000 -6.65277324e-02 7.40929485e-01 2.34561707e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1691 1.8833 5.9620 6.2546 -160.2595 -157.3337 -143.1511 2.7362 0.1144 6.1091 -6.6781 -3.7523 10.4303 2.7362 0.1144 6.1091 78.6751 -27.6225 -2.0032 46.4477 -27.8117 88.7366 53.0599 7.2442 31.5660 -26.8870 -5681.4654 -3916.9606 -1761.1824 1.7067 13.7454 27.9274 10.7035 -62.0923 39.8623 -1639.9699 -1263.2363 -865.5406 18.1709 -80.8379 18.1177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -2061.6759608 2.975E-9 7.209E-6 -5.161687,-2.5691921,7.7308791,-2.0625682,-0.2757853,4.4971554 C01 [X(C13H11Cl2F4N3O1)] -0.0266914 -0.7416586 -2.3461782 -0.000004445 0.000002510 0.000010301 -0.000002305 -0.000016571 0.000001631 -0.000001262 0.000002826 0.000006448 0.000014592 -0.000004644 -0.000004773 -0.000004324 0.000008866 -0.000003531 -0.000005789 0.000006245 0.000000571 0.000014393 0.000005573 0.000005744 0.000015543 -0.000000655 -0.000013540 0.000011376 -0.000001417 -0.000013341 -0.000000428 -0.000007103 0.000006012 0.000003388 -0.000002658 -0.000002244 0.000001526 -0.000002908 -0.000001119 -0.000003248 0.000001813 -0.000000362 -0.000001193 0.000001776 0.000006418 -0.000008081 0.000002944 -0.000008059 -0.000004980 -0.000000168 0.000002867 -0.000023466 0.000022138 -0.000017571 0.000000509 -0.000010658 0.000011005 0.000000537 -0.000010626 -0.000001716 -0.000006857 -0.000006256 -0.000002700 -0.000012599 0.000005242 0.000005293 -0.000000525 0.000009893 0.000006576 0.000006386 -0.000009246 0.000009534 -0.000001673 0.000003988 0.000002729 0.000001314 0.000000635 0.000001482 0.000006097 0.000002326 -0.000004755 0.000002899 0.000003771 -0.000003769 0.000004041 0.000005809 -0.000002039 0.000001407 -0.000002751 -0.000000678 -0.000008198 -0.000003224 0.000004268 -0.000003155 -0.000005428 0.000003206 0.000004999 -0.000006721 -0.000000109 -0.000004429 0.000010332 0.000001845 0.000007949 -0.000005655 -0.000005623 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6988,.8751,-3.059;-3.0322,3.4823,1.4786;2.7612,-.241,1.5228;4.0291,-1.2873,.0871;5.0254,1.1231,.8615;3.1963,2.1561,.1999;2.1646,-.255,-.6541;-1.5236,-2.6945,-.1432;-.8221,-3.4538,.7448;-2.7893,-2.796,1.6464;-.0142,-1.0345,-1.2668;-.9522,-2.2565,-1.4107;1.2964,-1.4322,-.6018;-.7285,.121,-.5888;-1.529,1.0196,-1.3047;-.6823,.2951,.7997;3.1818,-.2081,.2113;-2.2354,2.0518,-.6941;-1.3752,1.3122,1.4464;-2.6793,-2.3025,.4191;-2.1443,2.1826,.6851;3.9961,1.0746,-.0341;-1.6251,-3.4871,1.7943;.2361,-.744,-2.2894;-1.7859,-1.9996,-2.0628;-.4168,-3.097,-1.8521;1.1761,-1.7475,.4322;1.7749,-2.2327,-1.1662;-.0958,-.3841,1.4043;-2.8402,2.7296,-1.2807;-1.3172,1.419,2.5215;-3.3951,-1.6804,-.0943;4.3872,1.1159,-1.05;-1.3674,-4.0321,2.6891; Gaussian 16 GINC-CIBELES2-318 PAULAPLA Optimization tetraconazole CONF347 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6988,.8751,-3.059;-3.0322,3.4823,1.4786;2.7612,-.241,1.5228;4.0291,-1.2873,.0871;5.0254,1.1231,.8615;3.1963,2.1561,.1999;2.1646,-.255,-.6541;-1.5236,-2.6945,-.1432;-.8221,-3.4538,.7448;-2.7893,-2.796,1.6464;-.0142,-1.0345,-1.2668;-.9522,-2.2565,-1.4107;1.2964,-1.4322,-.6018;-.7285,.121,-.5888;-1.529,1.0196,-1.3047;-.6823,.2951,.7997;3.1818,-.2081,.2113;-2.2354,2.0518,-.6941;-1.3752,1.3122,1.4464;-2.6793,-2.3025,.4191;-2.1443,2.1826,.6851;3.9961,1.0746,-.0341;-1.6251,-3.4871,1.7943;.2361,-.744,-2.2894;-1.7859,-1.9996,-2.0628;-.4168,-3.097,-1.8521;1.1761,-1.7475,.4322;1.7749,-2.2327,-1.1662;-.0958,-.3841,1.4043;-2.8402,2.7296,-1.2807;-1.3172,1.419,2.5215;-3.3951,-1.6804,-.0943;4.3872,1.1159,-1.05;-1.3674,-4.0321,2.6891; Optimization tetraconazole CONF347 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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/tetraconazole/water/CONF347/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7684 1.7627 1.3777 1.3777 1.3652 1.3654 1.4637 1.3363 1.3628 1.4578 1.3436 1.3219 1.3274 1.3619 1.5473 1.5226 1.5182 1.0921 1.0891 1.0899 1.0877 1.0901 1.4002 1.4002 1.3919 1.3903 1.082 1.539 1.3883 1.0813 1.3888 1.082 1.0784 1.0893 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 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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.1669 122.1538 109.4325 127.8298 102.6277 102.6034 110.8649 110.9371 105.1823 114.129 106.3334 108.8775 113.2069 106.9434 108.2386 109.4784 110.4208 108.3903 106.5502 109.4323 108.1629 113.3093 110.0925 109.1484 121.9442 121.4637 116.4901 120.6386 116.5506 122.8082 122.3979 119.6005 117.9998 104.763 112.5399 109.4673 112.4748 108.2408 109.1919 118.1854 120.7117 121.1026 118.6558 120.5077 120.8362 110.47 122.6856 126.842 118.9237 119.6197 121.4563 107.5209 108.9008 109.866 108.8332 109.8823 111.7338 114.853 121.7429 123.4019 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 159.5049 36.6461 -82.1574 -60.125 57.9268 178.1038 172.8337 0.9602 -79.4576 159.8861 43.2937 90.8258 -29.8306 -146.423 -1.2478 179.2754 -172.5327 7.9905 -0.3906 179.091 0.9335 -179.6168 -0.3232 -179.7951 72.2896 -168.5027 -49.2433 -55.6072 63.6004 -177.1401 -173.1734 -53.9658 65.2937 173.5647 -66.0405 56.5018 -60.2949 60.0999 -177.3579 59.7514 -179.8538 -57.3116 -84.4722 91.7252 149.4252 -34.3774 30.8161 -152.9865 -2.0917 177.3008 -178.468 0.9245 -177.1945 2.3227 -0.7994 178.7177 178.9409 -0.871 -0.4749 179.7132 0.2355 -179.9604 -179.2891 0.5151 55.7905 -61.1453 177.3353 -57.8544 -174.7902 63.6903 179.4002 62.4644 -59.055 -179.9454 -0.1439 -0.1343 179.6672 -179.9409 0.259 0.2557 -179.5445 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00076 0.00245 0.00250 0.00369 0.00427 0.00647 0.00745 0.00951 0.01328 0.01649 0.01716 0.02032 0.02193 0.02418 0.02472 0.02693 0.02904 0.03070 0.03717 0.04091 0.04469 0.04537 0.04858 0.05246 0.05304 0.05851 0.05875 0.07015 0.07180 0.07274 0.08392 0.09146 0.10017 0.10163 0.11205 0.11287 0.11765 0.12004 0.12235 0.12523 0.13587 0.14922 0.14998 0.15366 0.16660 0.17363 0.18278 0.18516 0.18846 0.19331 0.19614 0.21010 0.21055 0.21553 0.22277 0.22641 0.23186 0.24112 0.24638 0.24751 0.25149 0.25245 0.25777 0.27564 0.28017 0.29843 0.30624 0.32073 0.32881 0.33191 0.34095 0.34238 0.34405 0.34662 0.34976 0.35101 0.35204 0.35544 0.36279 0.36429 0.37122 0.37321 0.37471 0.38237 0.38753 0.40033 0.41900 0.42579 0.42799 0.44204 0.46461 0.48484 0.48759 0.50594 0.51637 0.54980 Angle between quadratic step and forces= 81.25 degrees. 1 2 0.00068131 0.00000025 0.00000013 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 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 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 3.34185 3.33110 2.60346 2.60356 2.57986 2.58018 2.76596 2.52524 2.57526 2.75478 2.53910 2.49808 2.50847 2.57368 2.92391 2.87721 2.86901 2.06380 2.05810 2.05965 2.05547 2.05996 2.64604 2.64594 2.63029 2.62725 2.04468 2.90838 2.62357 2.04345 2.62446 2.04468 2.03791 2.05856 2.03885 2.04495 2.13199 1.90996 2.23105 1.79119 1.79077 1.93496 1.93622 1.83578 1.99193 1.85587 1.90027 1.97583 1.86651 1.88912 1.91076 1.92721 1.89177 1.85965 1.90995 1.88780 1.97762 1.92148 1.90500 2.12833 2.11994 2.03314 2.10554 2.03419 2.14341 2.13625 2.08742 2.05949 1.82846 1.96419 1.91057 1.96306 1.88916 1.90576 2.06273 2.10682 2.11364 2.07094 2.10326 2.10899 1.92806 2.14127 2.21381 2.07561 2.08776 2.11981 1.87659 1.90068 1.91752 1.89950 1.91781 1.95012 2.00456 2.12482 2.15377 2.78389 0.63960 -1.43392 -1.04938 1.01101 3.10850 3.01652 0.01676 -1.38680 2.79054 0.75562 1.58521 -0.52064 -2.55556 -0.02178 3.12895 -3.01126 0.13946 -0.00682 3.12573 0.01629 -3.13490 -0.00564 -3.13802 1.26169 -2.94093 -0.85946 -0.97053 1.11004 -3.09168 -3.02245 -0.94188 1.13959 3.02928 -1.15262 0.98614 -1.05234 1.04894 -3.09548 1.04286 -3.13904 -1.00028 -1.47432 1.60091 2.60796 -0.60000 0.53784 -2.67012 -0.03651 3.09448 -3.11485 0.01614 -3.09263 0.04054 -0.01395 3.11921 3.12311 -0.01520 -0.00829 3.13659 0.00411 -3.14090 -3.12918 0.00899 0.97373 -1.06719 3.09508 -1.00975 -3.05067 1.11161 3.13112 1.09021 -1.03070 -3.14064 -0.00251 -0.00234 3.13578 -3.14056 0.00452 0.00446 -3.13364 -0.00001 -0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00006 0.00002 0.00009 -0.00001 0.00000 0.00004 -0.00007 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00005 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00008 0.00003 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00000 -0.00004 0.00001 0.00005 0.00001 0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00068 -0.00067 -0.00066 0.00031 0.00030 0.00027 0.00001 -0.00002 0.00036 0.00041 0.00038 0.00040 0.00045 0.00042 0.00002 -0.00003 -0.00001 -0.00006 0.00002 0.00001 -0.00001 0.00004 -0.00000 0.00000 -0.00020 -0.00025 -0.00024 -0.00021 -0.00026 -0.00025 -0.00019 -0.00024 -0.00023 -0.00018 -0.00020 -0.00015 -0.00012 -0.00014 -0.00009 -0.00019 -0.00021 -0.00016 -0.00070 -0.00063 -0.00078 -0.00072 -0.00071 -0.00065 0.00012 0.00011 0.00006 0.00005 -0.00011 -0.00009 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00005 -0.00003 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00002 0.00002 -0.00004 -0.00006 0.00002 0.00009 -0.00001 0.00000 0.00004 -0.00007 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00005 -0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00008 0.00003 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 -0.00004 0.00003 -0.00002 -0.00001 0.00003 -0.00003 -0.00000 -0.00004 0.00001 0.00005 0.00001 0.00003 -0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00000 -0.00003 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00068 -0.00067 -0.00066 0.00031 0.00030 0.00027 0.00001 -0.00002 0.00036 0.00041 0.00038 0.00040 0.00045 0.00042 0.00002 -0.00003 -0.00001 -0.00006 0.00002 0.00001 -0.00001 0.00004 -0.00000 0.00000 -0.00020 -0.00025 -0.00024 -0.00021 -0.00026 -0.00025 -0.00019 -0.00024 -0.00023 -0.00018 -0.00020 -0.00015 -0.00012 -0.00014 -0.00009 -0.00019 -0.00021 -0.00016 -0.00070 -0.00063 -0.00078 -0.00072 -0.00071 -0.00065 0.00012 0.00011 0.00006 0.00005 -0.00011 -0.00009 -0.00005 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00001 0.00002 -0.00002 -0.00001 -0.00003 -0.00005 -0.00003 0.00002 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00002 -0.00003 -0.00001 -0.00002 0.00003 0.00004 0.00002 0.00002 3.34180 3.33104 2.60348 2.60365 2.57984 2.58019 2.76600 2.52517 2.57525 2.75476 2.53912 2.49810 2.50848 2.57369 2.92390 2.87721 2.86901 2.06378 2.05810 2.05965 2.05546 2.05995 2.64605 2.64594 2.63028 2.62723 2.04469 2.90838 2.62356 2.04346 2.62447 2.04468 2.03791 2.05856 2.03884 2.04500 2.13198 1.90995 2.23106 1.79120 1.79077 1.93504 1.93624 1.83576 1.99187 1.85585 1.90026 1.97585 1.86648 1.88915 1.91073 1.92719 1.89180 1.85963 1.90995 1.88776 1.97763 1.92153 1.90500 2.12835 2.11990 2.03315 2.10556 2.03420 2.14338 2.13625 2.08740 2.05951 1.82843 1.96423 1.91056 1.96305 1.88912 1.90579 2.06275 2.10680 2.11363 2.07094 2.10327 2.10898 1.92807 2.14125 2.21382 2.07562 2.08776 2.11980 1.87660 1.90069 1.91752 1.89950 1.91780 1.95011 2.00456 2.12482 2.15377 2.78320 0.63892 -1.43457 -1.04907 1.01131 3.10877 3.01653 0.01674 -1.38643 2.79095 0.75600 1.58561 -0.52019 -2.55514 -0.02176 3.12892 -3.01128 0.13940 -0.00680 3.12574 0.01628 -3.13486 -0.00564 -3.13801 1.26150 -2.94117 -0.85969 -0.97074 1.10978 -3.09193 -3.02264 -0.94212 1.13936 3.02909 -1.15282 0.98599 -1.05247 1.04880 -3.09557 1.04267 -3.13925 -1.00044 -1.47502 1.60027 2.60718 -0.60072 0.53713 -2.67077 -0.03639 3.09460 -3.11480 0.01619 -3.09274 0.04045 -0.01400 3.11919 3.12309 -0.01523 -0.00830 3.13656 0.00411 -3.14088 -3.12920 0.00898 0.97370 -1.06724 3.09505 -1.00973 -3.05066 1.11162 3.13115 1.09022 -1.03068 -3.14066 -0.00254 -0.00236 3.13577 -3.14053 0.00456 0.00448 -3.13362 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000003 0.003034 0.000681 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.508389e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2353.7625490004 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0427989034 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.400485 0.000000 6.490829 6.886827 0.000000 6.883577 8.634082 2.182558 0.000000 7.787565 8.418463 2.724817 2.720707 0.000000 6.018543 6.495182 2.772284 3.544480 2.202352 0.000000 4.689020 6.747038 2.257240 2.256430 3.518514 2.758043 0.000000 4.612461 6.561936 5.211039 5.732888 7.646731 6.776645 4.451429 0.000000 5.828952 7.316612 4.875170 5.353507 7.426581 6.922030 4.594490 1.362767 0.000000 6.066884 6.285261 6.111590 7.155302 8.777510 7.902063 6.024148 2.194288 2.261793 0.000000 3.113899 6.086636 4.014303 4.271464 5.880622 4.757903 2.393775 2.509327 3.248439 4.392196 0.000000 3.616773 6.753413 5.143721 5.291209 7.233008 6.266969 3.780649 1.457765 2.469153 3.607238 1.547266 0.000000 4.509232 6.871514 2.842308 2.821923 4.751409 4.138599 1.463684 3.123503 3.223034 4.858760 1.522552 2.527904 0.000000 2.758953 4.569455 4.094944 5.007537 6.017890 4.490851 2.918201 2.959317 3.816560 4.213296 1.518213 2.525441 2.552063 0.000000 1.768429 4.008918 5.290533 6.176686 6.903798 5.087562 3.961125 3.891445 4.971003 4.985566 2.552477 3.328132 3.806354 1.400227 0.000000 4.032266 4.017632 3.559203 5.020846 5.767709 4.343499 3.243578 3.245690 3.751901 3.835554 2.546483 3.386671 2.977089 1.400173 2.381199 0.000000 5.973969 7.337436 1.377689 1.377745 2.365096 2.364239 1.336298 5.333700 5.181672 6.664110 3.616875 4.890497 2.390429 4.004855 5.098675 3.940816 0.000000 2.695398 2.720653 5.927757 7.141752 7.483404 5.505747 4.968230 4.830900 5.863413 5.411667 3.845390 4.552098 4.961958 2.451527 1.391887 2.780245 5.939088 0.000000 4.538061 2.730557 4.419099 6.149137 6.430042 4.812940 4.404372 4.313026 4.849008 4.349358 3.836759 4.591033 4.343340 2.445273 2.770829 1.390279 4.960109 2.422527 0.000000 4.812009 5.891656 5.921774 6.792916 8.443494 7.378981 5.367264 1.343634 2.209267 1.327425 3.398981 2.516554 4.195946 3.270263 3.915440 3.298585 6.227502 4.516230 3.977707 0.000000 3.990713 1.762740 5.535344 7.106978 7.249671 5.362610 5.128553 4.985747 5.789761 5.111483 4.324001 5.051662 5.153819 2.806727 2.385431 2.390294 5.857201 1.388336 1.388806 4.524788 0.000000 6.451518 7.581742 2.383272 2.365225 1.365201 1.365374 2.346600 6.684710 6.657914 7.990485 4.695756 6.121880 3.727560 4.851758 5.669597 4.815633 1.539050 6.342157 5.576735 7.494773 6.280922 0.000000 6.526013 7.117077 5.463603 6.302690 8.145766 7.591688 5.550073 2.095777 1.321926 1.361931 4.240417 3.498493 4.301075 4.416051 5.470199 4.022872 6.030254 6.102825 4.818409 2.099016 5.800553 7.466647 0.000000 2.637721 6.537690 4.600300 4.508936 6.029220 4.834222 2.575413 3.392259 4.203457 5.371649 1.092116 2.114671 2.108585 2.137898 2.682418 3.386108 3.901023 4.058308 4.558556 4.273679 4.804045 4.746740 5.259810 0.000000 3.043661 6.644235 6.051897 6.240507 8.043362 6.871021 4.542528 2.058295 3.305448 3.924181 2.168867 1.089098 3.457900 2.790549 3.123449 3.831084 5.749655 4.299884 4.842576 2.655066 5.016959 6.855484 4.137089 2.390872 0.000000 4.344843 7.824408 5.444919 5.177090 7.402059 6.697758 4.021963 2.075461 2.652434 4.237818 2.181459 1.089920 2.696304 3.471067 4.299151 4.313808 5.055046 5.581978 5.589242 3.302763 6.107045 6.338876 3.861152 2.480757 1.767215 0.000000 5.227963 6.793724 2.443669 2.910460 4.820952 4.401459 2.093996 2.918252 2.646077 4.277587 2.193602 2.861014 1.087709 2.856762 4.241535 2.785756 2.537971 5.228896 4.110838 3.895135 5.151155 4.016742 3.567659 3.049274 3.880966 3.094668 0.000000 5.030703 7.922423 3.488639 2.746994 5.092948 4.811191 2.079752 3.484308 3.447821 5.390797 2.155639 2.738223 1.090082 3.484303 4.638129 4.036381 2.824135 5.887509 5.414368 4.728457 6.187302 4.141641 4.679606 2.417825 3.679366 2.453854 1.774610 0.000000 4.906710 4.855593 2.863058 4.423304 5.365878 4.329047 3.059894 3.125889 3.222660 3.623666 2.750342 3.487647 2.657293 2.151248 3.370835 1.082000 3.492346 3.861952 2.125095 3.365339 3.361794 4.576098 3.481363 3.725996 4.181692 4.250541 2.102679 3.677560 0.000000 2.811386 2.866652 6.932575 8.074302 8.308858 6.241804 5.860780 5.696332 6.812480 6.253251 4.706882 5.333135 5.907071 3.426788 2.155002 3.861571 6.864422 1.081346 3.404768 5.313884 2.155880 7.143445 7.041306 4.748336 4.907960 6.336268 6.253702 6.777671 4.943279 0.000000 5.619922 2.878587 4.515097 6.467841 6.562855 5.128786 5.000947 4.905484 5.210166 4.549614 4.697738 5.394902 4.971456 3.421361 3.852808 2.151954 5.312689 3.403525 1.081999 4.486121 2.154070 5.906040 4.969267 5.498752 5.737762 6.350862 4.539553 6.041128 2.447650 4.300553 0.000000 4.265819 5.409174 6.525886 7.436836 8.926214 7.632230 5.766763 2.129163 3.235681 2.154471 3.636306 2.834180 4.725422 3.255760 3.498143 3.472920 6.746562 3.953954 3.925428 1.078416 4.134582 7.888205 3.156581 4.345216 2.562481 3.737237 4.601881 5.308814 3.848561 4.600358 4.556998 0.000000 6.413524 8.187850 3.332367 2.682681 2.015240 2.015587 2.641189 7.090758 7.158176 8.606723 4.903355 6.325534 4.030702 5.231928 5.922432 5.458432 2.190203 6.697876 6.282991 7.986168 6.841684 1.089345 8.088616 4.714537 6.988464 6.439739 4.550520 4.248544 5.326411 7.408942 6.737030 8.324448 0.000000 7.565109 7.791216 5.725242 6.589908 8.413356 8.081908 6.157824 3.136116 2.100538 2.153311 5.144554 4.487072 4.968448 5.329254 6.441698 4.771159 6.438763 7.015221 5.486882 3.140930 6.575924 7.890636 1.078913 6.178074 5.185206 4.732944 4.096624 5.289237 4.071355 7.978040 5.453878 4.170043 8.578963 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8391,-.7969,3.0083;-3.1525,-3.3308,-1.5765;2.8209,.0931,-1.4215;4.0922,1.0729,.0575;4.9897,-1.3847,-.6887;3.0896,-2.3236,-.0901;2.1541,.1364,.7346;-1.3864,2.7606,.1075;-.6182,3.4836,-.7551;-2.5855,2.9272,-1.7226;-.0013,1.0254,1.2768;-.8803,2.2935,1.3923;1.3491,1.3563,.6562;-.7506,-.0919,.5731;-1.6189,-.949,1.2602;-.6674,-.2675,-.8135;3.1956,.0382,-.0969;-2.3563,-1.9437,.6244;-1.3894,-1.2477,-1.4849;-2.5413,2.4281,-.4934;-2.2264,-2.0783,-.7512;3.9352,-1.2843,.1726;-1.3834,3.5583,-1.8305;.1999,.722,2.3065;-1.747,2.0789,2.0159;-.3178,3.1054,1.853;1.2792,1.6777,-.3805;1.8487,2.1311,1.2379;-.0275,.3813,-1.3969;-3.0139,-2.5901,1.1893;-1.3013,-1.3568,-2.5578;-3.3044,1.8429,-.0053;4.2899,-1.3459,1.2007;-1.069,4.0899,-2.7151; 0.2306446 0.1591715 0.1276190 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= 588 RedAO= T EigKep= 1.21D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.84D-07 NBFU= 586 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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67596078914 -2061.67596078925 -0.000000000114 -2061.67596079 2 2.055415180093e+03 -9.573343964810e+03 3.102523477166e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 10532 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 2.16D+02 5.80D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.77D+01 1.23D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.24D-01 4.92D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 1.93D-03 2.63D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 6.03D-06 1.68D-04. 100 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.14D-08 7.26D-06. 51 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 1.94D-11 3.38D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 2.58D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 664 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.446 48.195 262.189 4.665 7.768 306.126 276.602 58.126 273.839 3.996 8.148 338.085 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT85425.400S 2021-08-24T18:14:22.000 -101.56498 -101.56363 -24.71494 -24.71471 -24.71425 -24.71316 -19.18454 -14.40694 -14.34744 -14.31599 -10.41467 -10.36278 -10.25323 -10.25027 -10.24310 -10.23996 -10.22658 -10.22566 -10.20818 -10.20488 -10.20074 -10.19364 -10.19307 -9.47976 -9.47820 -7.24420 -7.24271 -7.23469 -7.23426 -7.23311 -7.23272 -1.29958 -1.27764 -1.22887 -1.22385 -1.10150 -1.08992 -0.92139 -0.91378 -0.88351 -0.85964 -0.84039 -0.82163 -0.78629 -0.75979 -0.74066 -0.72149 -0.67147 -0.65504 -0.63531 -0.62876 -0.61026 -0.60496 -0.60238 -0.59100 -0.58364 -0.56503 -0.56185 -0.54525 -0.51996 -0.51028 -0.49462 -0.48536 -0.48208 -0.47635 -0.47113 -0.46031 -0.45673 -0.45157 -0.44600 -0.44086 -0.43540 -0.43194 -0.42903 -0.42863 -0.42418 -0.41716 -0.40806 -0.40395 -0.38650 -0.37379 -0.37089 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1.34226 1.34791 1.35983 1.37217 1.38497 1.39656 1.40966 1.42041 1.43467 1.44725 1.45052 1.46584 1.47428 1.48017 1.49138 1.50314 1.50844 1.52084 1.52662 1.53837 1.54101 1.55195 1.55851 1.56251 1.58016 1.58507 1.59386 1.60524 1.61282 1.61824 1.61956 1.63329 1.64069 1.65744 1.66909 1.67624 1.68190 1.69727 1.70724 1.71962 1.73014 1.73482 1.74523 1.75428 1.76620 1.77091 1.77559 1.78609 1.79915 1.80568 1.81385 1.83337 1.85019 1.86208 1.86881 1.87687 1.87879 1.88750 1.90347 1.92926 1.93528 1.94795 1.95130 1.95915 1.96482 1.97949 1.99136 2.00266 2.01140 2.01806 2.02892 2.03651 2.05157 2.05883 2.06983 2.08927 2.11689 2.11855 2.14850 2.16817 2.18880 2.20017 2.21904 2.24022 2.24818 2.26416 2.27725 2.28135 2.29036 2.30804 2.31075 2.33104 2.34025 2.34924 2.36803 2.39798 2.40420 2.42270 2.44589 2.45556 2.46105 2.47599 2.48585 2.51560 2.52497 2.53320 2.56008 2.56739 2.58970 2.59665 2.60510 2.62093 2.62824 2.65546 2.67311 2.69070 2.70811 2.71220 2.72707 2.73336 2.75598 2.76448 2.77667 2.79604 2.80427 2.82090 2.82625 2.83023 2.84018 2.85598 2.86010 2.86898 2.87898 2.88688 2.89452 2.91114 2.92031 2.92991 2.93750 2.96372 2.97385 2.98635 3.00300 3.04076 3.04997 3.09025 3.10073 3.10762 3.12485 3.14088 3.15204 3.17173 3.18871 3.21706 3.22487 3.24529 3.25619 3.30837 3.37691 3.41322 3.49591 3.50731 3.51967 3.56407 3.57392 3.64290 3.67291 3.68934 3.75389 3.75654 3.75863 3.76464 3.77674 3.78445 3.79100 3.80514 3.80928 3.80979 3.82500 3.83539 3.84379 3.84732 3.84976 3.90635 3.92744 3.95103 3.97739 3.99092 4.00071 4.02033 4.06381 4.06666 4.09401 4.13867 4.14922 4.17361 4.18850 4.26691 4.30637 4.39574 4.46180 4.64305 4.67462 4.79461 4.80635 4.82925 4.88839 4.90553 5.08008 5.14762 5.37915 5.43282 5.70777 6.29086 6.32679 6.35385 6.37436 6.38331 6.40378 6.42143 6.49656 6.52775 6.59002 6.68956 6.74458 9.77374 9.81338 23.52191 23.58717 23.63689 23.83848 23.87773 23.88481 23.91622 23.94032 23.95173 23.97931 24.04853 24.07170 24.15810 25.84118 25.90603 26.11478 26.30078 26.61334 26.74087 35.48053 35.53651 35.67508 49.92887 66.74577 66.77358 66.77893 66.82432 215.76607 215.81368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.321575 0.374610 -0.143265 -0.145544 -0.177839 -0.168026 0.011966 0.209077 -0.263303 -0.255319 0.679096 -0.660843 -0.966996 0.452653 -0.235863 -0.614277 -0.039091 -0.600884 -0.777039 -0.171002 0.552354 0.322573 -0.027307 0.199506 0.222982 0.210634 0.229754 0.226318 0.197739 0.201759 0.186493 0.205217 0.262654 0.179639 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl Cl F F F F O N N N C C C C C C C C C C C C C 0.321575 0.374610 -0.143265 -0.145544 -0.177839 -0.168026 0.011966 0.209077 -0.263303 -0.255319 0.878602 -0.227227 -0.510924 0.452653 -0.235863 -0.416538 -0.039091 -0.399125 -0.590545 0.034216 0.552354 0.585227 0.152332 0.00000 -6.65276914e-02 7.40929618e-01 2.34561710e+00 2.58445729e+02 4.81946883e+01 2.62189376e+02 4.66454149e+00 7.76755782e+00 3.06126324e+02 -8.2270 -0.0006 0.0013 0.0018 4.5787 6.6716 10.7313 19.3218 25.3534 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.9025 19.1870 24.5665 26.6007 39.2331 54.6707 68.0085 91.9415 97.5432 124.1192 143.7736 166.5618 173.3680 195.0803 204.9892 241.6946 255.3665 291.6668 329.9951 356.5382 372.3363 391.5144 399.1543 404.2941 434.1033 460.8216 508.5317 529.7595 556.0826 572.2923 581.9373 607.1379 633.3306 659.7050 685.3304 692.8472 722.6476 751.6301 775.2233 812.2068 823.4536 840.2482 879.3431 886.7979 910.2772 912.2352 924.8898 957.6049 973.9171 988.2871 1004.3932 1020.7795 1038.9957 1050.5051 1056.8660 1088.2989 1111.1757 1118.0376 1128.7514 1156.6139 1175.4810 1199.4162 1233.8508 1242.2462 1259.2349 1270.6917 1284.8008 1292.5566 1300.0776 1321.8704 1334.0003 1364.1070 1376.3634 1395.4187 1404.5308 1412.7207 1426.4491 1449.6965 1473.7765 1484.6279 1501.7687 1519.9131 1537.9548 1595.8853 1623.2438 3078.2236 3090.2746 3093.6859 3146.7552 3150.1537 3153.2444 3202.2253 3213.5587 3215.2359 3259.9166 3270.4517 12.7891 12.3957 7.9430 12.2657 9.6228 7.2991 10.0594 7.2629 7.8384 9.2831 11.8148 5.5733 6.7575 7.0191 9.5336 10.2194 5.3401 6.7292 6.2989 10.8706 4.1788 5.2909 5.0606 8.4775 3.6860 3.4950 7.0430 8.8996 5.8008 5.0511 9.3183 4.6366 5.0629 3.9386 3.8946 5.5443 4.1337 6.9907 3.6133 6.5200 3.4130 1.8315 1.4500 1.4554 1.4308 6.6991 2.2688 5.9241 1.5891 2.1467 10.6595 3.9974 2.7536 7.6897 3.4505 7.1615 2.7224 2.8826 2.0496 4.5197 1.7147 1.8743 2.4499 1.8014 1.6374 2.2679 1.9740 1.6507 1.8996 1.9065 2.3953 1.1469 1.8287 1.6707 1.7263 1.8238 1.8812 1.5475 1.7580 1.6619 2.1448 1.1431 3.3452 6.5217 6.2048 1.0823 1.0603 1.0609 1.1083 1.0903 1.1085 1.0888 1.0938 1.0952 1.0954 1.0988 0.0007 0.0027 0.0028 0.0051 0.0087 0.0129 0.0274 0.0362 0.0439 0.0843 0.1439 0.0911 0.1197 0.1574 0.2360 0.3517 0.2052 0.3373 0.4041 0.8142 0.3413 0.4778 0.4750 0.8164 0.4093 0.4373 1.0731 1.4716 1.0569 0.9747 1.8592 1.0070 1.1965 1.0099 1.0777 1.5681 1.2719 2.3269 1.2794 2.5341 1.3635 0.7618 0.6606 0.6743 0.6985 3.2846 1.1435 3.2007 0.8881 1.2353 6.3357 2.4541 1.7514 4.9998 2.2708 4.9975 1.9804 2.1230 1.5385 3.5624 1.3960 1.5887 2.1975 1.6379 1.5297 2.1575 1.9199 1.6248 1.8917 1.9628 2.5114 1.2574 2.0411 1.9167 2.0064 2.1446 2.2553 1.9161 2.2498 2.1582 2.8500 1.5558 4.6619 9.7862 9.6326 6.0420 5.9659 5.9826 6.4659 6.3749 6.4939 6.5781 6.6554 6.6706 6.8584 6.9244 1.3503 0.6226 2.1173 1.9937 0.4069 2.6809 0.8620 2.1415 1.0982 2.6174 0.5160 1.7102 2.4300 5.8684 2.0849 3.9649 3.2265 13.2101 1.3280 6.9813 18.9758 4.4727 9.5104 6.3778 1.6465 10.5355 7.8143 20.3993 15.0406 5.0437 1.7596 31.7787 16.6543 27.2906 29.0735 22.8364 20.6124 91.3164 90.0813 26.2045 123.2751 26.6070 32.0536 21.0906 12.0286 14.5952 12.8119 85.3578 10.7838 56.6395 454.4063 19.6945 10.0219 391.8126 34.4345 154.7020 11.9212 51.8614 124.6470 638.7530 2.5108 79.9507 50.2392 24.6604 49.5156 155.6521 26.4615 16.0756 2.3604 12.6817 13.2205 2.2657 40.6267 21.9821 13.3629 22.9779 8.3099 4.4453 25.1833 11.5432 128.8536 24.1906 105.6921 35.1326 57.4575 2.2015 15.8755 28.2826 3.5337 6.6831 13.9368 1.1443 2.7002 1.7313 1.7407 4.6576 0.18 -0.17 0.01 0.12 -0.02 -0.05 -0.25 -0.24 0.02 -0.11 0.01 -0.27 -0.14 -0.08 -0.01 -0.04 -0.03 0.38 -0.01 0.07 0.09 -0.01 0.08 -0.02 0.03 0.07 0.01 0.04 0.14 -0.04 -0.04 0.06 -0.00 -0.05 0.05 -0.01 -0.03 0.06 0.02 -0.01 0.05 -0.02 0.09 -0.05 -0.01 -0.09 0.14 -0.03 -0.10 -0.03 -0.01 0.13 -0.08 -0.02 -0.05 0.12 -0.04 -0.00 0.12 -0.05 0.06 0.01 -0.04 -0.04 0.03 0.10 0.06 0.11 -0.00 -0.05 0.06 0.00 -0.07 0.03 -0.05 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF347/o #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 tetraconazole CONF347 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2353.7625490004 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0427989034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400485 0.000000 6.490829 6.886827 0.000000 6.883577 8.634082 2.182558 0.000000 7.787565 8.418463 2.724817 2.720707 0.000000 6.018543 6.495182 2.772284 3.544480 2.202352 0.000000 4.689020 6.747038 2.257240 2.256430 3.518514 2.758043 0.000000 4.612461 6.561936 5.211039 5.732888 7.646731 6.776645 4.451429 0.000000 5.828952 7.316612 4.875170 5.353507 7.426581 6.922030 4.594490 1.362767 0.000000 6.066884 6.285261 6.111590 7.155302 8.777510 7.902063 6.024148 2.194288 2.261793 0.000000 3.113899 6.086636 4.014303 4.271464 5.880622 4.757903 2.393775 2.509327 3.248439 4.392196 0.000000 3.616773 6.753413 5.143721 5.291209 7.233008 6.266969 3.780649 1.457765 2.469153 3.607238 1.547266 0.000000 4.509232 6.871514 2.842308 2.821923 4.751409 4.138599 1.463684 3.123503 3.223034 4.858760 1.522552 2.527904 0.000000 2.758953 4.569455 4.094944 5.007537 6.017890 4.490851 2.918201 2.959317 3.816560 4.213296 1.518213 2.525441 2.552063 0.000000 1.768429 4.008918 5.290533 6.176686 6.903798 5.087562 3.961125 3.891445 4.971003 4.985566 2.552477 3.328132 3.806354 1.400227 0.000000 4.032266 4.017632 3.559203 5.020846 5.767709 4.343499 3.243578 3.245690 3.751901 3.835554 2.546483 3.386671 2.977089 1.400173 2.381199 0.000000 5.973969 7.337436 1.377689 1.377745 2.365096 2.364239 1.336298 5.333700 5.181672 6.664110 3.616875 4.890497 2.390429 4.004855 5.098675 3.940816 0.000000 2.695398 2.720653 5.927757 7.141752 7.483404 5.505747 4.968230 4.830900 5.863413 5.411667 3.845390 4.552098 4.961958 2.451527 1.391887 2.780245 5.939088 0.000000 4.538061 2.730557 4.419099 6.149137 6.430042 4.812940 4.404372 4.313026 4.849008 4.349358 3.836759 4.591033 4.343340 2.445273 2.770829 1.390279 4.960109 2.422527 0.000000 4.812009 5.891656 5.921774 6.792916 8.443494 7.378981 5.367264 1.343634 2.209267 1.327425 3.398981 2.516554 4.195946 3.270263 3.915440 3.298585 6.227502 4.516230 3.977707 0.000000 3.990713 1.762740 5.535344 7.106978 7.249671 5.362610 5.128553 4.985747 5.789761 5.111483 4.324001 5.051662 5.153819 2.806727 2.385431 2.390294 5.857201 1.388336 1.388806 4.524788 0.000000 6.451518 7.581742 2.383272 2.365225 1.365201 1.365374 2.346600 6.684710 6.657914 7.990485 4.695756 6.121880 3.727560 4.851758 5.669597 4.815633 1.539050 6.342157 5.576735 7.494773 6.280922 0.000000 6.526013 7.117077 5.463603 6.302690 8.145766 7.591688 5.550073 2.095777 1.321926 1.361931 4.240417 3.498493 4.301075 4.416051 5.470199 4.022872 6.030254 6.102825 4.818409 2.099016 5.800553 7.466647 0.000000 2.637721 6.537690 4.600300 4.508936 6.029220 4.834222 2.575413 3.392259 4.203457 5.371649 1.092116 2.114671 2.108585 2.137898 2.682418 3.386108 3.901023 4.058308 4.558556 4.273679 4.804045 4.746740 5.259810 0.000000 3.043661 6.644235 6.051897 6.240507 8.043362 6.871021 4.542528 2.058295 3.305448 3.924181 2.168867 1.089098 3.457900 2.790549 3.123449 3.831084 5.749655 4.299884 4.842576 2.655066 5.016959 6.855484 4.137089 2.390872 0.000000 4.344843 7.824408 5.444919 5.177090 7.402059 6.697758 4.021963 2.075461 2.652434 4.237818 2.181459 1.089920 2.696304 3.471067 4.299151 4.313808 5.055046 5.581978 5.589242 3.302763 6.107045 6.338876 3.861152 2.480757 1.767215 0.000000 5.227963 6.793724 2.443669 2.910460 4.820952 4.401459 2.093996 2.918252 2.646077 4.277587 2.193602 2.861014 1.087709 2.856762 4.241535 2.785756 2.537971 5.228896 4.110838 3.895135 5.151155 4.016742 3.567659 3.049274 3.880966 3.094668 0.000000 5.030703 7.922423 3.488639 2.746994 5.092948 4.811191 2.079752 3.484308 3.447821 5.390797 2.155639 2.738223 1.090082 3.484303 4.638129 4.036381 2.824135 5.887509 5.414368 4.728457 6.187302 4.141641 4.679606 2.417825 3.679366 2.453854 1.774610 0.000000 4.906710 4.855593 2.863058 4.423304 5.365878 4.329047 3.059894 3.125889 3.222660 3.623666 2.750342 3.487647 2.657293 2.151248 3.370835 1.082000 3.492346 3.861952 2.125095 3.365339 3.361794 4.576098 3.481363 3.725996 4.181692 4.250541 2.102679 3.677560 0.000000 2.811386 2.866652 6.932575 8.074302 8.308858 6.241804 5.860780 5.696332 6.812480 6.253251 4.706882 5.333135 5.907071 3.426788 2.155002 3.861571 6.864422 1.081346 3.404768 5.313884 2.155880 7.143445 7.041306 4.748336 4.907960 6.336268 6.253702 6.777671 4.943279 0.000000 5.619922 2.878587 4.515097 6.467841 6.562855 5.128786 5.000947 4.905484 5.210166 4.549614 4.697738 5.394902 4.971456 3.421361 3.852808 2.151954 5.312689 3.403525 1.081999 4.486121 2.154070 5.906040 4.969267 5.498752 5.737762 6.350862 4.539553 6.041128 2.447650 4.300553 0.000000 4.265819 5.409174 6.525886 7.436836 8.926214 7.632230 5.766763 2.129163 3.235681 2.154471 3.636306 2.834180 4.725422 3.255760 3.498143 3.472920 6.746562 3.953954 3.925428 1.078416 4.134582 7.888205 3.156581 4.345216 2.562481 3.737237 4.601881 5.308814 3.848561 4.600358 4.556998 0.000000 6.413524 8.187850 3.332367 2.682681 2.015240 2.015587 2.641189 7.090758 7.158176 8.606723 4.903355 6.325534 4.030702 5.231928 5.922432 5.458432 2.190203 6.697876 6.282991 7.986168 6.841684 1.089345 8.088616 4.714537 6.988464 6.439739 4.550520 4.248544 5.326411 7.408942 6.737030 8.324448 0.000000 7.565109 7.791216 5.725242 6.589908 8.413356 8.081908 6.157824 3.136116 2.100538 2.153311 5.144554 4.487072 4.968448 5.329254 6.441698 4.771159 6.438763 7.015221 5.486882 3.140930 6.575924 7.890636 1.078913 6.178074 5.185206 4.732944 4.096624 5.289237 4.071355 7.978040 5.453878 4.170043 8.578963 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 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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= 588 RedAO= T EigKep= 1.21D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.84D-07 NBFU= 586 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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67596078911 -2061.67596078929 -0.000000000184 -2061.67596079 2 2.055415179954e+03 -9.573343964680e+03 3.102523477175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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. PT1303.700S 2021-08-24T18:15:25.000 -101.56498 -101.56363 -24.71494 -24.71471 -24.71425 -24.71316 -19.18454 -14.40694 -14.34744 -14.31599 -10.41467 -10.36278 -10.25323 -10.25027 -10.24310 -10.23996 -10.22658 -10.22566 -10.20818 -10.20488 -10.20074 -10.19364 -10.19307 -9.47976 -9.47820 -7.24420 -7.24271 -7.23469 -7.23426 -7.23311 -7.23272 -1.29958 -1.27764 -1.22887 -1.22385 -1.10150 -1.08992 -0.92139 -0.91378 -0.88351 -0.85964 -0.84039 -0.82163 -0.78629 -0.75979 -0.74066 -0.72149 -0.67147 -0.65504 -0.63531 -0.62876 -0.61026 -0.60496 -0.60238 -0.59100 -0.58364 -0.56503 -0.56185 -0.54525 -0.51996 -0.51028 -0.49462 -0.48536 -0.48208 -0.47635 -0.47113 -0.46031 -0.45673 -0.45157 -0.44600 -0.44086 -0.43540 -0.43194 -0.42903 -0.42863 -0.42418 -0.41716 -0.40806 -0.40395 -0.38650 -0.37379 -0.37089 -0.36610 -0.35681 -0.34450 -0.33514 -0.33184 -0.32916 -0.32323 -0.30236 -0.29798 -0.27931 -0.26839 -0.25647 -0.03601 -0.03541 -0.01281 -0.01077 0.00129 0.01166 0.01312 0.01659 0.02295 0.02449 0.03006 0.03503 0.03826 0.04003 0.04664 0.04876 0.05344 0.05773 0.06014 0.06730 0.07131 0.07354 0.07568 0.07902 0.08424 0.08875 0.09469 0.09537 0.10077 0.10214 0.10484 0.10776 0.11408 0.11510 0.11850 0.12024 0.12591 0.12966 0.13086 0.13507 0.13847 0.14044 0.14412 0.14834 0.15518 0.15953 0.16171 0.16459 0.16605 0.17215 0.17309 0.17442 0.17897 0.18185 0.18509 0.18866 0.19054 0.19534 0.19843 0.19866 0.20259 0.20531 0.20761 0.21302 0.21370 0.21846 0.22027 0.22259 0.22377 0.22826 0.23268 0.23722 0.23803 0.23963 0.24041 0.24564 0.24716 0.25320 0.25596 0.25966 0.26120 0.26420 0.26954 0.27376 0.27717 0.27914 0.28238 0.28500 0.28821 0.29140 0.29910 0.30066 0.30304 0.30515 0.30945 0.31210 0.31915 0.32159 0.32490 0.32712 0.33300 0.33636 0.33851 0.34480 0.34888 0.35191 0.35829 0.36001 0.36639 0.36943 0.38064 0.38589 0.39131 0.39283 0.39825 0.40293 0.41009 0.41718 0.42355 0.43249 0.43517 0.44119 0.44570 0.45285 0.45678 0.46221 0.46720 0.47289 0.47926 0.48237 0.49294 0.50354 0.50844 0.51071 0.51905 0.52533 0.53634 0.54889 0.55172 0.56905 0.56987 0.57738 0.59085 0.59590 0.60199 0.60487 0.60797 0.61371 0.61923 0.62214 0.63555 0.64504 0.64935 0.65452 0.65914 0.66529 0.66867 0.67162 0.68903 0.69148 0.69473 0.70009 0.70660 0.71255 0.71931 0.72467 0.72968 0.73255 0.73703 0.74999 0.75507 0.75814 0.76082 0.77280 0.78919 0.79438 0.80308 0.81800 0.82736 0.82961 0.84505 0.85422 0.86304 0.86367 0.86762 0.87124 0.87367 0.88463 0.88816 0.89490 0.90299 0.91449 0.91876 0.92203 0.92636 0.93943 0.94370 0.95114 0.95791 0.96511 0.96849 0.98239 0.98547 0.99170 0.99958 1.01140 1.02400 1.02806 1.03874 1.04712 1.05695 1.07061 1.07502 1.08169 1.09627 1.10284 1.10820 1.12654 1.15134 1.15846 1.16405 1.18841 1.20020 1.22150 1.22503 1.24131 1.25571 1.26415 1.28499 1.28754 1.30168 1.30644 1.31548 1.32169 1.33090 1.33223 1.34226 1.34791 1.35983 1.37217 1.38497 1.39656 1.40966 1.42041 1.43467 1.44725 1.45052 1.46584 1.47428 1.48017 1.49138 1.50314 1.50844 1.52084 1.52662 1.53837 1.54101 1.55195 1.55851 1.56251 1.58016 1.58507 1.59386 1.60524 1.61282 1.61824 1.61956 1.63329 1.64069 1.65744 1.66909 1.67624 1.68190 1.69727 1.70724 1.71962 1.73014 1.73482 1.74523 1.75428 1.76620 1.77091 1.77559 1.78609 1.79915 1.80568 1.81385 1.83337 1.85019 1.86208 1.86881 1.87687 1.87879 1.88750 1.90347 1.92926 1.93528 1.94795 1.95130 1.95915 1.96482 1.97949 1.99136 2.00266 2.01140 2.01806 2.02892 2.03651 2.05157 2.05883 2.06983 2.08927 2.11689 2.11855 2.14850 2.16817 2.18880 2.20017 2.21904 2.24022 2.24818 2.26416 2.27725 2.28135 2.29036 2.30804 2.31075 2.33104 2.34025 2.34924 2.36803 2.39798 2.40420 2.42270 2.44589 2.45556 2.46105 2.47599 2.48585 2.51560 2.52497 2.53320 2.56008 2.56739 2.58970 2.59665 2.60510 2.62093 2.62824 2.65546 2.67311 2.69070 2.70811 2.71220 2.72707 2.73336 2.75598 2.76448 2.77667 2.79604 2.80427 2.82090 2.82625 2.83023 2.84018 2.85598 2.86010 2.86898 2.87898 2.88688 2.89452 2.91114 2.92031 2.92991 2.93750 2.96372 2.97385 2.98635 3.00300 3.04076 3.04997 3.09025 3.10073 3.10762 3.12485 3.14088 3.15204 3.17173 3.18871 3.21706 3.22487 3.24529 3.25619 3.30837 3.37691 3.41322 3.49591 3.50731 3.51967 3.56407 3.57392 3.64290 3.67291 3.68934 3.75389 3.75654 3.75863 3.76464 3.77674 3.78445 3.79100 3.80514 3.80928 3.80979 3.82500 3.83539 3.84379 3.84732 3.84976 3.90635 3.92744 3.95103 3.97739 3.99092 4.00071 4.02033 4.06381 4.06666 4.09401 4.13867 4.14922 4.17361 4.18850 4.26691 4.30637 4.39574 4.46180 4.64305 4.67462 4.79461 4.80635 4.82925 4.88839 4.90553 5.08008 5.14762 5.37915 5.43282 5.70777 6.29086 6.32679 6.35385 6.37436 6.38331 6.40378 6.42143 6.49656 6.52775 6.59002 6.68956 6.74458 9.77374 9.81338 23.52191 23.58717 23.63689 23.83848 23.87773 23.88481 23.91622 23.94032 23.95173 23.97931 24.04853 24.07170 24.15810 25.84118 25.90603 26.11478 26.30078 26.61334 26.74087 35.48053 35.53651 35.67508 49.92887 66.74577 66.77358 66.77893 66.82432 215.76607 215.81368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.321575 0.374610 -0.143265 -0.145544 -0.177839 -0.168026 0.011966 0.209077 -0.263303 -0.255319 0.679096 -0.660843 -0.966996 0.452653 -0.235863 -0.614277 -0.039091 -0.600884 -0.777039 -0.171002 0.552354 0.322573 -0.027307 0.199506 0.222982 0.210634 0.229754 0.226318 0.197739 0.201759 0.186493 0.205217 0.262654 0.179639 -0.00000 -0.1691 1.8833 5.9620 6.2546 -160.2595 -157.3337 -143.1511 2.7362 0.1144 6.1091 -6.6781 -3.7523 10.4303 2.7362 0.1144 6.1091 78.6751 -27.6225 -2.0032 46.4477 -27.8117 88.7366 53.0599 7.2442 31.5660 -26.8870 -5681.4654 -3916.9606 -1761.1824 1.7066 13.7454 27.9274 10.7035 -62.0923 39.8623 -1639.9699 -1263.2363 -865.5406 18.1709 -80.8379 18.1177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 PAULAPLA 2021-08-24T00:00:00.000 0 Wavefunction tetraconazole CONF347 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6759608 RMSD=2.353e-10 Dipole=-0.0266914,-0.7416587,-2.3461782 Quadrupole=-5.1616862,-2.5691931,7.7308793,-2.0625666,-0.2757853,4.497155 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6988374029 0.8751176289 -3.0589747044 0 -3.032173173 3.4823097632 1.4786459792 0 2.7612145935 -0.2410066191 1.5228436992 0 4.0291185015 -1.2873083555 0.0871440583 0 5.0253598349 1.1231228933 0.861462499 0 3.1962501142 2.1560858895 0.1998745015 0 2.1646133383 -0.2549900299 -0.654081781 0 -1.5236088073 -2.6944981567 -0.143166714 0 -0.8220562101 -3.453799464 0.7447623649 0 -2.7892976068 -2.7960159742 1.6464217793 0 -0.0141769257 -1.034460724 -1.2668262195 0 -0.9522364346 -2.2564927735 -1.4107480471 0 1.2964267428 -1.432228009 -0.6017977037 0 -0.7285346627 0.1209582925 -0.5888370575 0 -1.5289997632 1.0195640029 -1.3046567574 0 -0.6822687112 0.2950941035 0.7996951616 0 3.1817521729 -0.2080812974 0.2113207604 0 -2.235434091 2.0518027061 -0.6940968895 0 -1.3752311312 1.3121847047 1.4463831618 0 -2.6792990536 -2.3025291219 0.4190551162 0 -2.1443003958 2.1826389102 0.6850526021 0 3.9961335806 1.0745741462 -0.0341437313 0 -1.6251108541 -3.4871479905 1.7942766348 0 0.236071926 -0.7439858689 -2.2894297618 0 -1.7859036615 -1.9995758634 -2.0627665863 0 -0.4168324449 -3.0969940591 -1.8521377208 0 1.1760607123 -1.7474613062 0.4322485817 0 1.7749437116 -2.2326715964 -1.1662350251 0 -0.0958059274 -0.3840837147 1.404264404 0 -2.8402206771 2.7295822636 -1.2807465858 0 -1.3171718831 1.4189586824 2.5215349208 0 -3.3951055368 -1.6803748112 -0.0942923586 0 4.3871722471 1.1158938145 -1.0500440401 0 -1.3674414081 -4.0321135462 2.6890795691 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6988,.8751,-3.059;-3.0322,3.4823,1.4786;2.7612,-.241,1.5228;4.0291,-1.2873,.0871;5.0254,1.1231,.8615;3.1963,2.1561,.1999;2.1646,-.255,-.6541;-1.5236,-2.6945,-.1432;-.8221,-3.4538,.7448;-2.7893,-2.796,1.6464;-.0142,-1.0345,-1.2668;-.9522,-2.2565,-1.4107;1.2964,-1.4322,-.6018;-.7285,.121,-.5888;-1.529,1.0196,-1.3047;-.6823,.2951,.7997;3.1818,-.2081,.2113;-2.2354,2.0518,-.6941;-1.3752,1.3122,1.4464;-2.6793,-2.3025,.4191;-2.1443,2.1826,.6851;3.9961,1.0746,-.0341;-1.6251,-3.4871,1.7943;.2361,-.744,-2.2894;-1.7859,-1.9996,-2.0628;-.4168,-3.097,-1.8521;1.1761,-1.7475,.4322;1.7749,-2.2327,-1.1662;-.0958,-.3841,1.4043;-2.8402,2.7296,-1.2807;-1.3172,1.419,2.5215;-3.3951,-1.6804,-.0943;4.3872,1.1159,-1.05;-1.3674,-4.0321,2.6891; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF347/o #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 tetraconazole CONF347 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2353.7625490004 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0427989034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400485 0.000000 6.490829 6.886827 0.000000 6.883577 8.634082 2.182558 0.000000 7.787565 8.418463 2.724817 2.720707 0.000000 6.018543 6.495182 2.772284 3.544480 2.202352 0.000000 4.689020 6.747038 2.257240 2.256430 3.518514 2.758043 0.000000 4.612461 6.561936 5.211039 5.732888 7.646731 6.776645 4.451429 0.000000 5.828952 7.316612 4.875170 5.353507 7.426581 6.922030 4.594490 1.362767 0.000000 6.066884 6.285261 6.111590 7.155302 8.777510 7.902063 6.024148 2.194288 2.261793 0.000000 3.113899 6.086636 4.014303 4.271464 5.880622 4.757903 2.393775 2.509327 3.248439 4.392196 0.000000 3.616773 6.753413 5.143721 5.291209 7.233008 6.266969 3.780649 1.457765 2.469153 3.607238 1.547266 0.000000 4.509232 6.871514 2.842308 2.821923 4.751409 4.138599 1.463684 3.123503 3.223034 4.858760 1.522552 2.527904 0.000000 2.758953 4.569455 4.094944 5.007537 6.017890 4.490851 2.918201 2.959317 3.816560 4.213296 1.518213 2.525441 2.552063 0.000000 1.768429 4.008918 5.290533 6.176686 6.903798 5.087562 3.961125 3.891445 4.971003 4.985566 2.552477 3.328132 3.806354 1.400227 0.000000 4.032266 4.017632 3.559203 5.020846 5.767709 4.343499 3.243578 3.245690 3.751901 3.835554 2.546483 3.386671 2.977089 1.400173 2.381199 0.000000 5.973969 7.337436 1.377689 1.377745 2.365096 2.364239 1.336298 5.333700 5.181672 6.664110 3.616875 4.890497 2.390429 4.004855 5.098675 3.940816 0.000000 2.695398 2.720653 5.927757 7.141752 7.483404 5.505747 4.968230 4.830900 5.863413 5.411667 3.845390 4.552098 4.961958 2.451527 1.391887 2.780245 5.939088 0.000000 4.538061 2.730557 4.419099 6.149137 6.430042 4.812940 4.404372 4.313026 4.849008 4.349358 3.836759 4.591033 4.343340 2.445273 2.770829 1.390279 4.960109 2.422527 0.000000 4.812009 5.891656 5.921774 6.792916 8.443494 7.378981 5.367264 1.343634 2.209267 1.327425 3.398981 2.516554 4.195946 3.270263 3.915440 3.298585 6.227502 4.516230 3.977707 0.000000 3.990713 1.762740 5.535344 7.106978 7.249671 5.362610 5.128553 4.985747 5.789761 5.111483 4.324001 5.051662 5.153819 2.806727 2.385431 2.390294 5.857201 1.388336 1.388806 4.524788 0.000000 6.451518 7.581742 2.383272 2.365225 1.365201 1.365374 2.346600 6.684710 6.657914 7.990485 4.695756 6.121880 3.727560 4.851758 5.669597 4.815633 1.539050 6.342157 5.576735 7.494773 6.280922 0.000000 6.526013 7.117077 5.463603 6.302690 8.145766 7.591688 5.550073 2.095777 1.321926 1.361931 4.240417 3.498493 4.301075 4.416051 5.470199 4.022872 6.030254 6.102825 4.818409 2.099016 5.800553 7.466647 0.000000 2.637721 6.537690 4.600300 4.508936 6.029220 4.834222 2.575413 3.392259 4.203457 5.371649 1.092116 2.114671 2.108585 2.137898 2.682418 3.386108 3.901023 4.058308 4.558556 4.273679 4.804045 4.746740 5.259810 0.000000 3.043661 6.644235 6.051897 6.240507 8.043362 6.871021 4.542528 2.058295 3.305448 3.924181 2.168867 1.089098 3.457900 2.790549 3.123449 3.831084 5.749655 4.299884 4.842576 2.655066 5.016959 6.855484 4.137089 2.390872 0.000000 4.344843 7.824408 5.444919 5.177090 7.402059 6.697758 4.021963 2.075461 2.652434 4.237818 2.181459 1.089920 2.696304 3.471067 4.299151 4.313808 5.055046 5.581978 5.589242 3.302763 6.107045 6.338876 3.861152 2.480757 1.767215 0.000000 5.227963 6.793724 2.443669 2.910460 4.820952 4.401459 2.093996 2.918252 2.646077 4.277587 2.193602 2.861014 1.087709 2.856762 4.241535 2.785756 2.537971 5.228896 4.110838 3.895135 5.151155 4.016742 3.567659 3.049274 3.880966 3.094668 0.000000 5.030703 7.922423 3.488639 2.746994 5.092948 4.811191 2.079752 3.484308 3.447821 5.390797 2.155639 2.738223 1.090082 3.484303 4.638129 4.036381 2.824135 5.887509 5.414368 4.728457 6.187302 4.141641 4.679606 2.417825 3.679366 2.453854 1.774610 0.000000 4.906710 4.855593 2.863058 4.423304 5.365878 4.329047 3.059894 3.125889 3.222660 3.623666 2.750342 3.487647 2.657293 2.151248 3.370835 1.082000 3.492346 3.861952 2.125095 3.365339 3.361794 4.576098 3.481363 3.725996 4.181692 4.250541 2.102679 3.677560 0.000000 2.811386 2.866652 6.932575 8.074302 8.308858 6.241804 5.860780 5.696332 6.812480 6.253251 4.706882 5.333135 5.907071 3.426788 2.155002 3.861571 6.864422 1.081346 3.404768 5.313884 2.155880 7.143445 7.041306 4.748336 4.907960 6.336268 6.253702 6.777671 4.943279 0.000000 5.619922 2.878587 4.515097 6.467841 6.562855 5.128786 5.000947 4.905484 5.210166 4.549614 4.697738 5.394902 4.971456 3.421361 3.852808 2.151954 5.312689 3.403525 1.081999 4.486121 2.154070 5.906040 4.969267 5.498752 5.737762 6.350862 4.539553 6.041128 2.447650 4.300553 0.000000 4.265819 5.409174 6.525886 7.436836 8.926214 7.632230 5.766763 2.129163 3.235681 2.154471 3.636306 2.834180 4.725422 3.255760 3.498143 3.472920 6.746562 3.953954 3.925428 1.078416 4.134582 7.888205 3.156581 4.345216 2.562481 3.737237 4.601881 5.308814 3.848561 4.600358 4.556998 0.000000 6.413524 8.187850 3.332367 2.682681 2.015240 2.015587 2.641189 7.090758 7.158176 8.606723 4.903355 6.325534 4.030702 5.231928 5.922432 5.458432 2.190203 6.697876 6.282991 7.986168 6.841684 1.089345 8.088616 4.714537 6.988464 6.439739 4.550520 4.248544 5.326411 7.408942 6.737030 8.324448 0.000000 7.565109 7.791216 5.725242 6.589908 8.413356 8.081908 6.157824 3.136116 2.100538 2.153311 5.144554 4.487072 4.968448 5.329254 6.441698 4.771159 6.438763 7.015221 5.486882 3.140930 6.575924 7.890636 1.078913 6.178074 5.185206 4.732944 4.096624 5.289237 4.071355 7.978040 5.453878 4.170043 8.578963 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8391,-.7969,3.0083;-3.1525,-3.3308,-1.5765;2.8209,.0931,-1.4215;4.0922,1.0729,.0575;4.9897,-1.3847,-.6887;3.0896,-2.3236,-.0901;2.1541,.1364,.7346;-1.3864,2.7606,.1075;-.6182,3.4836,-.7551;-2.5855,2.9272,-1.7226;-.0013,1.0254,1.2768;-.8803,2.2935,1.3923;1.3491,1.3563,.6562;-.7506,-.0919,.5731;-1.6189,-.949,1.2602;-.6674,-.2675,-.8135;3.1956,.0382,-.0969;-2.3563,-1.9437,.6244;-1.3894,-1.2477,-1.4849;-2.5413,2.4281,-.4934;-2.2264,-2.0783,-.7512;3.9352,-1.2843,.1726;-1.3834,3.5583,-1.8305;.1999,.722,2.3065;-1.747,2.0789,2.0159;-.3178,3.1054,1.853;1.2792,1.6777,-.3805;1.8487,2.1311,1.2379;-.0275,.3813,-1.3969;-3.0139,-2.5901,1.1893;-1.3013,-1.3568,-2.5578;-3.3044,1.8429,-.0053;4.2899,-1.3459,1.2007;-1.069,4.0899,-2.7151; 0.2306446 0.1591715 0.1276190 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= 588 RedAO= T EigKep= 1.21D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.84D-07 NBFU= 586 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= 604 604 604 604 604 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67596078910 -2061.67596079 1 2.055415179900e+03 -9.573343964838e+03 3.102523477387e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245965042 LenY= 4245591110 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 5.0150 247.23 0.0057 0.000 93 95 -0.10113 93 96 0.39408 94 95 0.55524 94 96 0.13018 -2061.49166437 2 Singlet-A 5.5341 224.04 0.1180 0.000 93 95 -0.31922 94 95 -0.15302 94 96 0.59916 3 Singlet-A 5.6818 218.21 0.0000 0.000 94 98 0.69075 4 Singlet-A 5.9008 210.11 0.0731 0.000 92 95 0.58526 92 96 -0.12104 93 95 0.32817 94 96 0.10753 94 97 -0.12427 5 Singlet-A 5.9344 208.93 0.0527 0.000 92 96 0.55855 93 96 0.30939 94 95 -0.14902 94 97 -0.25113 6 Singlet-A 5.9660 207.82 0.0099 0.000 92 95 0.21701 92 96 0.27084 93 98 0.11418 94 97 0.59409 7 Singlet-A 5.9905 206.97 0.0002 0.000 92 98 -0.12546 93 98 0.66243 94 97 -0.11820 8 Singlet-A 6.1413 201.89 0.4881 0.000 92 96 -0.29758 93 95 -0.14707 93 96 0.44698 94 95 -0.34815 94 96 -0.12573 94 97 0.12183 9 Singlet-A 6.1742 200.81 0.3556 0.000 92 95 -0.31509 93 95 0.47696 93 96 0.13879 94 96 0.27960 94 97 0.16598 10 Singlet-A 6.2881 197.17 0.0057 0.000 93 97 -0.17320 94 99 0.64397 94 101 -0.14836 PT36872.700S 2021-08-24T18:41:18.000 -101.56498 -101.56363 -24.71494 -24.71471 -24.71425 -24.71316 -19.18454 -14.40694 -14.34744 -14.31599 -10.41467 -10.36278 -10.25323 -10.25027 -10.24310 -10.23996 -10.22658 -10.22566 -10.20818 -10.20488 -10.20074 -10.19364 -10.19307 -9.47976 -9.47820 -7.24420 -7.24271 -7.23469 -7.23426 -7.23311 -7.23272 -1.29958 -1.27764 -1.22887 -1.22385 -1.10150 -1.08992 -0.92139 -0.91378 -0.88351 -0.85964 -0.84039 -0.82163 -0.78629 -0.75979 -0.74066 -0.72149 -0.67147 -0.65504 -0.63531 -0.62876 -0.61026 -0.60496 -0.60238 -0.59100 -0.58364 -0.56503 -0.56185 -0.54525 -0.51996 -0.51028 -0.49462 -0.48536 -0.48208 -0.47635 -0.47113 -0.46031 -0.45673 -0.45157 -0.44600 -0.44086 -0.43540 -0.43194 -0.42903 -0.42863 -0.42418 -0.41716 -0.40806 -0.40395 -0.38650 -0.37379 -0.37089 -0.36610 -0.35681 -0.34450 -0.33514 -0.33184 -0.32916 -0.32323 -0.30236 -0.29798 -0.27931 -0.26839 -0.25647 -0.03601 -0.03541 -0.01281 -0.01077 0.00129 0.01166 0.01312 0.01659 0.02295 0.02449 0.03006 0.03503 0.03826 0.04003 0.04664 0.04876 0.05344 0.05773 0.06014 0.06730 0.07131 0.07354 0.07568 0.07902 0.08424 0.08875 0.09469 0.09537 0.10077 0.10214 0.10484 0.10776 0.11408 0.11510 0.11850 0.12024 0.12591 0.12966 0.13086 0.13507 0.13847 0.14044 0.14412 0.14834 0.15518 0.15953 0.16171 0.16459 0.16605 0.17215 0.17309 0.17442 0.17897 0.18185 0.18509 0.18866 0.19054 0.19534 0.19843 0.19866 0.20259 0.20531 0.20761 0.21302 0.21370 0.21846 0.22027 0.22259 0.22377 0.22826 0.23268 0.23722 0.23803 0.23963 0.24041 0.24564 0.24716 0.25320 0.25596 0.25966 0.26120 0.26420 0.26954 0.27376 0.27717 0.27914 0.28238 0.28500 0.28821 0.29140 0.29910 0.30066 0.30304 0.30515 0.30945 0.31210 0.31915 0.32159 0.32490 0.32712 0.33300 0.33636 0.33851 0.34480 0.34888 0.35191 0.35829 0.36001 0.36639 0.36943 0.38064 0.38589 0.39131 0.39283 0.39825 0.40293 0.41009 0.41718 0.42355 0.43249 0.43517 0.44119 0.44570 0.45285 0.45678 0.46221 0.46720 0.47289 0.47926 0.48237 0.49294 0.50354 0.50844 0.51071 0.51905 0.52533 0.53634 0.54889 0.55172 0.56905 0.56987 0.57738 0.59085 0.59590 0.60199 0.60487 0.60797 0.61371 0.61923 0.62214 0.63555 0.64504 0.64935 0.65452 0.65914 0.66529 0.66867 0.67162 0.68903 0.69148 0.69473 0.70009 0.70660 0.71255 0.71931 0.72467 0.72968 0.73255 0.73703 0.74999 0.75507 0.75814 0.76082 0.77280 0.78919 0.79438 0.80308 0.81800 0.82736 0.82961 0.84505 0.85422 0.86304 0.86367 0.86762 0.87124 0.87367 0.88463 0.88816 0.89490 0.90299 0.91449 0.91876 0.92203 0.92636 0.93943 0.94370 0.95114 0.95791 0.96511 0.96849 0.98239 0.98547 0.99170 0.99958 1.01140 1.02400 1.02806 1.03874 1.04712 1.05695 1.07061 1.07502 1.08169 1.09627 1.10284 1.10820 1.12654 1.15134 1.15846 1.16405 1.18841 1.20020 1.22150 1.22503 1.24131 1.25571 1.26415 1.28499 1.28754 1.30168 1.30644 1.31548 1.32169 1.33090 1.33223 1.34226 1.34791 1.35983 1.37217 1.38497 1.39656 1.40966 1.42041 1.43467 1.44725 1.45052 1.46584 1.47428 1.48017 1.49138 1.50314 1.50844 1.52084 1.52662 1.53837 1.54101 1.55195 1.55851 1.56251 1.58016 1.58507 1.59386 1.60524 1.61282 1.61824 1.61956 1.63329 1.64069 1.65744 1.66909 1.67624 1.68190 1.69727 1.70724 1.71962 1.73014 1.73482 1.74523 1.75428 1.76620 1.77091 1.77559 1.78609 1.79915 1.80568 1.81385 1.83337 1.85019 1.86208 1.86881 1.87687 1.87879 1.88750 1.90347 1.92926 1.93528 1.94795 1.95130 1.95915 1.96482 1.97949 1.99136 2.00266 2.01140 2.01806 2.02892 2.03651 2.05157 2.05883 2.06983 2.08927 2.11689 2.11855 2.14850 2.16817 2.18880 2.20017 2.21904 2.24022 2.24818 2.26416 2.27725 2.28135 2.29036 2.30804 2.31075 2.33104 2.34025 2.34924 2.36803 2.39798 2.40420 2.42270 2.44589 2.45556 2.46105 2.47599 2.48585 2.51560 2.52497 2.53320 2.56008 2.56739 2.58970 2.59665 2.60510 2.62093 2.62824 2.65546 2.67311 2.69070 2.70811 2.71220 2.72707 2.73336 2.75598 2.76448 2.77667 2.79604 2.80427 2.82090 2.82625 2.83023 2.84018 2.85598 2.86010 2.86898 2.87898 2.88688 2.89452 2.91114 2.92031 2.92991 2.93750 2.96372 2.97385 2.98635 3.00300 3.04076 3.04997 3.09025 3.10073 3.10762 3.12485 3.14088 3.15204 3.17173 3.18871 3.21706 3.22487 3.24529 3.25619 3.30837 3.37691 3.41322 3.49591 3.50731 3.51967 3.56407 3.57392 3.64290 3.67291 3.68934 3.75389 3.75654 3.75863 3.76464 3.77674 3.78445 3.79100 3.80514 3.80928 3.80979 3.82500 3.83539 3.84379 3.84732 3.84976 3.90635 3.92744 3.95103 3.97739 3.99092 4.00071 4.02033 4.06381 4.06666 4.09401 4.13867 4.14922 4.17361 4.18850 4.26691 4.30637 4.39574 4.46180 4.64305 4.67462 4.79461 4.80635 4.82925 4.88839 4.90553 5.08008 5.14762 5.37915 5.43282 5.70777 6.29086 6.32679 6.35385 6.37436 6.38331 6.40378 6.42143 6.49656 6.52775 6.59002 6.68956 6.74458 9.77374 9.81338 23.52191 23.58717 23.63689 23.83848 23.87773 23.88481 23.91622 23.94032 23.95173 23.97931 24.04853 24.07170 24.15810 25.84118 25.90603 26.11478 26.30078 26.61334 26.74087 35.48053 35.53651 35.67508 49.92887 66.74577 66.77358 66.77893 66.82432 215.76607 215.81368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H 0.321575 0.374610 -0.143265 -0.145544 -0.177839 -0.168026 0.011966 0.209077 -0.263303 -0.255319 0.679096 -0.660843 -0.966996 0.452653 -0.235863 -0.614277 -0.039091 -0.600884 -0.777039 -0.171002 0.552354 0.322573 -0.027307 0.199506 0.222982 0.210634 0.229754 0.226318 0.197739 0.201759 0.186493 0.205217 0.262654 0.179639 -0.00000 -0.1691 1.8833 5.9620 6.2546 -160.2595 -157.3337 -143.1511 2.7362 0.1144 6.1091 -6.6781 -3.7523 10.4303 2.7362 0.1144 6.1091 78.6751 -27.6225 -2.0032 46.4477 -27.8117 88.7366 53.0599 7.2442 31.5660 -26.8870 -5681.4654 -3916.9606 -1761.1824 1.7066 13.7454 27.9274 10.7035 -62.0923 39.8623 -1639.9699 -1263.2363 -865.5406 18.1709 -80.8379 18.1177 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 PAULAPLA 2021-08-24T00:00:00.000 0 Electronic spectrum tetraconazole CONF347 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6759608 RMSD=2.496e-09 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6988374029 0.8751176289 -3.0589747044 0 -3.032173173 3.4823097632 1.4786459792 0 2.7612145935 -0.2410066191 1.5228436992 0 4.0291185015 -1.2873083555 0.0871440583 0 5.0253598349 1.1231228933 0.861462499 0 3.1962501142 2.1560858895 0.1998745015 0 2.1646133383 -0.2549900299 -0.654081781 0 -1.5236088073 -2.6944981567 -0.143166714 0 -0.8220562101 -3.453799464 0.7447623649 0 -2.7892976068 -2.7960159742 1.6464217793 0 -0.0141769257 -1.034460724 -1.2668262195 0 -0.9522364346 -2.2564927735 -1.4107480471 0 1.2964267428 -1.432228009 -0.6017977037 0 -0.7285346627 0.1209582925 -0.5888370575 0 -1.5289997632 1.0195640029 -1.3046567574 0 -0.6822687112 0.2950941035 0.7996951616 0 3.1817521729 -0.2080812974 0.2113207604 0 -2.235434091 2.0518027061 -0.6940968895 0 -1.3752311312 1.3121847047 1.4463831618 0 -2.6792990536 -2.3025291219 0.4190551162 0 -2.1443003958 2.1826389102 0.6850526021 0 3.9961335806 1.0745741462 -0.0341437313 0 -1.6251108541 -3.4871479905 1.7942766348 0 0.236071926 -0.7439858689 -2.2894297618 0 -1.7859036615 -1.9995758634 -2.0627665863 0 -0.4168324449 -3.0969940591 -1.8521377208 0 1.1760607123 -1.7474613062 0.4322485817 0 1.7749437116 -2.2326715964 -1.1662350251 0 -0.0958059274 -0.3840837147 1.404264404 0 -2.8402206771 2.7295822636 -1.2807465858 0 -1.3171718831 1.4189586824 2.5215349208 0 -3.3951055368 -1.6803748112 -0.0942923586 0 4.3871722471 1.1158938145 -1.0500440401 0 -1.3674414081 -4.0321135462 2.6890795691 Gaussian 16 24-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6988,.8751,-3.059;-3.0322,3.4823,1.4786;2.7612,-.241,1.5228;4.0291,-1.2873,.0871;5.0254,1.1231,.8615;3.1963,2.1561,.1999;2.1646,-.255,-.6541;-1.5236,-2.6945,-.1432;-.8221,-3.4538,.7448;-2.7893,-2.796,1.6464;-.0142,-1.0345,-1.2668;-.9522,-2.2565,-1.4107;1.2964,-1.4322,-.6018;-.7285,.121,-.5888;-1.529,1.0196,-1.3047;-.6823,.2951,.7997;3.1818,-.2081,.2113;-2.2354,2.0518,-.6941;-1.3752,1.3122,1.4464;-2.6793,-2.3025,.4191;-2.1443,2.1826,.6851;3.9961,1.0746,-.0341;-1.6251,-3.4871,1.7943;.2361,-.744,-2.2894;-1.7859,-1.9996,-2.0628;-.4168,-3.097,-1.8521;1.1761,-1.7475,.4322;1.7749,-2.2327,-1.1662;-.0958,-.3841,1.4043;-2.8402,2.7296,-1.2807;-1.3172,1.419,2.5215;-3.3951,-1.6804,-.0943;4.3872,1.1159,-1.05;-1.3674,-4.0321,2.6891; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF347/o #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 tetraconazole CONF347 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 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2353.7625490004 34 34 34 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0427989034 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.400485 0.000000 6.490829 6.886827 0.000000 6.883577 8.634082 2.182558 0.000000 7.787565 8.418463 2.724817 2.720707 0.000000 6.018543 6.495182 2.772284 3.544480 2.202352 0.000000 4.689020 6.747038 2.257240 2.256430 3.518514 2.758043 0.000000 4.612461 6.561936 5.211039 5.732888 7.646731 6.776645 4.451429 0.000000 5.828952 7.316612 4.875170 5.353507 7.426581 6.922030 4.594490 1.362767 0.000000 6.066884 6.285261 6.111590 7.155302 8.777510 7.902063 6.024148 2.194288 2.261793 0.000000 3.113899 6.086636 4.014303 4.271464 5.880622 4.757903 2.393775 2.509327 3.248439 4.392196 0.000000 3.616773 6.753413 5.143721 5.291209 7.233008 6.266969 3.780649 1.457765 2.469153 3.607238 1.547266 0.000000 4.509232 6.871514 2.842308 2.821923 4.751409 4.138599 1.463684 3.123503 3.223034 4.858760 1.522552 2.527904 0.000000 2.758953 4.569455 4.094944 5.007537 6.017890 4.490851 2.918201 2.959317 3.816560 4.213296 1.518213 2.525441 2.552063 0.000000 1.768429 4.008918 5.290533 6.176686 6.903798 5.087562 3.961125 3.891445 4.971003 4.985566 2.552477 3.328132 3.806354 1.400227 0.000000 4.032266 4.017632 3.559203 5.020846 5.767709 4.343499 3.243578 3.245690 3.751901 3.835554 2.546483 3.386671 2.977089 1.400173 2.381199 0.000000 5.973969 7.337436 1.377689 1.377745 2.365096 2.364239 1.336298 5.333700 5.181672 6.664110 3.616875 4.890497 2.390429 4.004855 5.098675 3.940816 0.000000 2.695398 2.720653 5.927757 7.141752 7.483404 5.505747 4.968230 4.830900 5.863413 5.411667 3.845390 4.552098 4.961958 2.451527 1.391887 2.780245 5.939088 0.000000 4.538061 2.730557 4.419099 6.149137 6.430042 4.812940 4.404372 4.313026 4.849008 4.349358 3.836759 4.591033 4.343340 2.445273 2.770829 1.390279 4.960109 2.422527 0.000000 4.812009 5.891656 5.921774 6.792916 8.443494 7.378981 5.367264 1.343634 2.209267 1.327425 3.398981 2.516554 4.195946 3.270263 3.915440 3.298585 6.227502 4.516230 3.977707 0.000000 3.990713 1.762740 5.535344 7.106978 7.249671 5.362610 5.128553 4.985747 5.789761 5.111483 4.324001 5.051662 5.153819 2.806727 2.385431 2.390294 5.857201 1.388336 1.388806 4.524788 0.000000 6.451518 7.581742 2.383272 2.365225 1.365201 1.365374 2.346600 6.684710 6.657914 7.990485 4.695756 6.121880 3.727560 4.851758 5.669597 4.815633 1.539050 6.342157 5.576735 7.494773 6.280922 0.000000 6.526013 7.117077 5.463603 6.302690 8.145766 7.591688 5.550073 2.095777 1.321926 1.361931 4.240417 3.498493 4.301075 4.416051 5.470199 4.022872 6.030254 6.102825 4.818409 2.099016 5.800553 7.466647 0.000000 2.637721 6.537690 4.600300 4.508936 6.029220 4.834222 2.575413 3.392259 4.203457 5.371649 1.092116 2.114671 2.108585 2.137898 2.682418 3.386108 3.901023 4.058308 4.558556 4.273679 4.804045 4.746740 5.259810 0.000000 3.043661 6.644235 6.051897 6.240507 8.043362 6.871021 4.542528 2.058295 3.305448 3.924181 2.168867 1.089098 3.457900 2.790549 3.123449 3.831084 5.749655 4.299884 4.842576 2.655066 5.016959 6.855484 4.137089 2.390872 0.000000 4.344843 7.824408 5.444919 5.177090 7.402059 6.697758 4.021963 2.075461 2.652434 4.237818 2.181459 1.089920 2.696304 3.471067 4.299151 4.313808 5.055046 5.581978 5.589242 3.302763 6.107045 6.338876 3.861152 2.480757 1.767215 0.000000 5.227963 6.793724 2.443669 2.910460 4.820952 4.401459 2.093996 2.918252 2.646077 4.277587 2.193602 2.861014 1.087709 2.856762 4.241535 2.785756 2.537971 5.228896 4.110838 3.895135 5.151155 4.016742 3.567659 3.049274 3.880966 3.094668 0.000000 5.030703 7.922423 3.488639 2.746994 5.092948 4.811191 2.079752 3.484308 3.447821 5.390797 2.155639 2.738223 1.090082 3.484303 4.638129 4.036381 2.824135 5.887509 5.414368 4.728457 6.187302 4.141641 4.679606 2.417825 3.679366 2.453854 1.774610 0.000000 4.906710 4.855593 2.863058 4.423304 5.365878 4.329047 3.059894 3.125889 3.222660 3.623666 2.750342 3.487647 2.657293 2.151248 3.370835 1.082000 3.492346 3.861952 2.125095 3.365339 3.361794 4.576098 3.481363 3.725996 4.181692 4.250541 2.102679 3.677560 0.000000 2.811386 2.866652 6.932575 8.074302 8.308858 6.241804 5.860780 5.696332 6.812480 6.253251 4.706882 5.333135 5.907071 3.426788 2.155002 3.861571 6.864422 1.081346 3.404768 5.313884 2.155880 7.143445 7.041306 4.748336 4.907960 6.336268 6.253702 6.777671 4.943279 0.000000 5.619922 2.878587 4.515097 6.467841 6.562855 5.128786 5.000947 4.905484 5.210166 4.549614 4.697738 5.394902 4.971456 3.421361 3.852808 2.151954 5.312689 3.403525 1.081999 4.486121 2.154070 5.906040 4.969267 5.498752 5.737762 6.350862 4.539553 6.041128 2.447650 4.300553 0.000000 4.265819 5.409174 6.525886 7.436836 8.926214 7.632230 5.766763 2.129163 3.235681 2.154471 3.636306 2.834180 4.725422 3.255760 3.498143 3.472920 6.746562 3.953954 3.925428 1.078416 4.134582 7.888205 3.156581 4.345216 2.562481 3.737237 4.601881 5.308814 3.848561 4.600358 4.556998 0.000000 6.413524 8.187850 3.332367 2.682681 2.015240 2.015587 2.641189 7.090758 7.158176 8.606723 4.903355 6.325534 4.030702 5.231928 5.922432 5.458432 2.190203 6.697876 6.282991 7.986168 6.841684 1.089345 8.088616 4.714537 6.988464 6.439739 4.550520 4.248544 5.326411 7.408942 6.737030 8.324448 0.000000 7.565109 7.791216 5.725242 6.589908 8.413356 8.081908 6.157824 3.136116 2.100538 2.153311 5.144554 4.487072 4.968448 5.329254 6.441698 4.771159 6.438763 7.015221 5.486882 3.140930 6.575924 7.890636 1.078913 6.178074 5.185206 4.732944 4.096624 5.289237 4.071355 7.978040 5.453878 4.170043 8.578963 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;4;5;6;8;9;10;7;24;25;26;27;28;29;30;31;32;33;34/rA:34nCl0Cl0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8391,-.7969,3.0083;-3.1525,-3.3308,-1.5765;2.8209,.0931,-1.4215;4.0922,1.0729,.0575;4.9897,-1.3847,-.6887;3.0896,-2.3236,-.0901;2.1541,.1364,.7346;-1.3864,2.7606,.1075;-.6182,3.4836,-.7551;-2.5855,2.9272,-1.7226;-.0013,1.0254,1.2768;-.8803,2.2935,1.3923;1.3491,1.3563,.6562;-.7506,-.0919,.5731;-1.6189,-.949,1.2602;-.6674,-.2675,-.8135;3.1956,.0382,-.0969;-2.3563,-1.9437,.6244;-1.3894,-1.2477,-1.4849;-2.5413,2.4281,-.4934;-2.2264,-2.0783,-.7512;3.9352,-1.2843,.1726;-1.3834,3.5583,-1.8305;.1999,.722,2.3065;-1.747,2.0789,2.0159;-.3178,3.1054,1.853;1.2792,1.6777,-.3805;1.8487,2.1311,1.2379;-.0275,.3813,-1.3969;-3.0139,-2.5901,1.1893;-1.3013,-1.3568,-2.5578;-3.3044,1.8429,-.0053;4.2899,-1.3459,1.2007;-1.069,4.0899,-2.7151; 0.2306446 0.1591715 0.1276190 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= 1012 RedAO= T EigKep= 1.23D-06 NBF= 1012 NBsUse= 1008 1.00D-06 EigRej= 9.37D-07 NBFU= 1008 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= 1131 1131 1131 1131 1131 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67904320928 -2061.75946782283 -0.080424613549 -2061.75938206987 0.000085752953 -2061.76020971232 -0.000827642450 -2061.76026517411 -0.000055461782 -2061.76026816677 -0.000002992664 -2061.76026879858 -0.000000631807 -2061.76026884733 -0.000000048752 -2061.76026885318 -0.000000005848 -2061.76026885371 -0.000000000534 -2061.76026885392 -0.000000000211 -2061.76026885396 -0.000000000038 -2061.76026885 12 2.054997107776e+03 -9.573580068258e+03 3.103093344867e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244050010 LenY= 4242726360 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. PT36771S 2021-08-24T19:07:07.000 -101.56285 -101.56158 -24.71322 -24.71307 -24.71186 -24.71088 -19.18180 -14.40528 -14.34587 -14.31457 -10.40895 -10.35784 -10.25102 -10.24806 -10.24061 -10.23715 -10.22436 -10.22350 -10.20627 -10.20254 -10.19865 -10.19175 -10.19121 -9.47772 -9.47628 -7.24145 -7.24008 -7.23304 -7.23259 -7.23158 -7.23119 -1.29387 -1.27234 -1.22451 -1.21937 -1.09631 -1.08555 -0.91826 -0.91055 -0.88020 -0.85661 -0.83761 -0.81858 -0.78283 -0.75759 -0.73836 -0.71831 -0.66818 -0.65242 -0.63270 -0.62630 -0.60812 -0.60132 -0.59883 -0.58805 -0.58121 -0.56195 -0.55861 -0.54325 -0.51796 -0.50802 -0.49297 -0.48319 -0.47977 -0.47435 -0.46906 -0.45820 -0.45496 -0.44976 -0.44405 -0.43899 -0.43364 -0.43014 -0.42742 -0.42681 -0.42268 -0.41507 -0.40675 -0.40235 -0.38467 -0.37192 -0.37017 -0.36328 -0.35498 -0.34330 -0.33357 -0.33122 -0.32809 -0.32204 -0.30137 -0.29694 -0.27810 -0.26766 -0.25559 -0.03659 -0.03630 -0.01238 -0.01215 0.00046 0.01098 0.01245 0.01580 0.02124 0.02427 0.02967 0.03403 0.03738 0.03840 0.04556 0.04627 0.05263 0.05638 0.05855 0.06581 0.06996 0.07175 0.07441 0.07710 0.08328 0.08774 0.09280 0.09305 0.09848 0.10038 0.10406 0.10510 0.11180 0.11218 0.11571 0.11840 0.12196 0.12756 0.12885 0.13265 0.13463 0.13691 0.14088 0.14528 0.15144 0.15612 0.15899 0.16030 0.16275 0.16688 0.16830 0.16907 0.17422 0.17821 0.18134 0.18331 0.18768 0.19270 0.19338 0.19562 0.19842 0.19906 0.20178 0.20544 0.20694 0.21220 0.21404 0.21615 0.21767 0.22218 0.22555 0.22755 0.22911 0.23277 0.23438 0.23875 0.24030 0.24538 0.24751 0.24978 0.25271 0.25573 0.25680 0.26336 0.26784 0.26974 0.27123 0.27195 0.27717 0.27818 0.28193 0.28624 0.29022 0.29297 0.29502 0.30046 0.30169 0.30219 0.30724 0.31094 0.31481 0.31725 0.32118 0.32600 0.33082 0.33277 0.33635 0.33921 0.34702 0.34882 0.35462 0.36030 0.36162 0.36366 0.36584 0.37167 0.37333 0.37570 0.37723 0.38433 0.38595 0.38817 0.39528 0.39816 0.40103 0.40554 0.41020 0.41276 0.41565 0.42198 0.42988 0.43537 0.43621 0.43706 0.44020 0.44414 0.44834 0.45082 0.45586 0.46061 0.46948 0.47314 0.47601 0.48313 0.48866 0.49206 0.49726 0.49895 0.50456 0.50984 0.51074 0.51631 0.51924 0.52580 0.53119 0.53412 0.54201 0.54920 0.55396 0.55786 0.55972 0.56104 0.56341 0.57134 0.57395 0.57624 0.58072 0.58552 0.59117 0.59411 0.59767 0.60356 0.60884 0.61258 0.61568 0.61963 0.62042 0.62577 0.62914 0.63412 0.63977 0.64303 0.64795 0.65387 0.65486 0.65869 0.66369 0.66971 0.67304 0.68154 0.68332 0.69015 0.69535 0.69992 0.70406 0.71005 0.71305 0.71875 0.72379 0.72771 0.73319 0.73949 0.74229 0.74793 0.75330 0.75740 0.75947 0.77132 0.77708 0.78065 0.78557 0.78926 0.79389 0.79647 0.80193 0.81439 0.82133 0.82665 0.83488 0.84013 0.84491 0.84573 0.85631 0.86459 0.87285 0.87544 0.88644 0.89529 0.89849 0.90587 0.91204 0.91766 0.92023 0.92716 0.93504 0.93910 0.94794 0.95359 0.95998 0.97324 0.98240 0.98387 0.99550 0.99753 1.00389 1.01055 1.01684 1.02028 1.03068 1.03798 1.04860 1.05314 1.05556 1.06373 1.06775 1.07564 1.08176 1.08640 1.09177 1.10076 1.10568 1.10691 1.11374 1.12195 1.12673 1.13075 1.13668 1.14056 1.14668 1.15357 1.15799 1.16125 1.16509 1.17421 1.17659 1.17773 1.18543 1.19147 1.19514 1.20215 1.20579 1.21248 1.21577 1.22209 1.22456 1.22749 1.23115 1.24012 1.24750 1.25028 1.25609 1.25865 1.26218 1.26297 1.26875 1.27535 1.28236 1.28813 1.29079 1.29342 1.29845 1.30696 1.31093 1.31362 1.31880 1.32404 1.32853 1.33222 1.33585 1.34064 1.34294 1.35110 1.35404 1.35857 1.36345 1.36829 1.37040 1.37547 1.38085 1.38457 1.38563 1.39293 1.40023 1.40585 1.41147 1.41450 1.41859 1.42241 1.42722 1.43073 1.43475 1.43857 1.45306 1.45620 1.46483 1.47319 1.47754 1.48217 1.48241 1.49009 1.50291 1.50893 1.51454 1.52032 1.52570 1.52982 1.53536 1.54664 1.55320 1.56632 1.57455 1.57786 1.58160 1.58601 1.59670 1.60815 1.61148 1.61614 1.62391 1.63223 1.63478 1.64710 1.65319 1.66178 1.66862 1.67434 1.68145 1.68382 1.69132 1.70234 1.71272 1.71974 1.72381 1.72929 1.73319 1.74023 1.74704 1.75559 1.77342 1.77775 1.78760 1.79504 1.80059 1.81649 1.82593 1.83286 1.83770 1.84409 1.86040 1.86826 1.87717 1.88173 1.89284 1.91176 1.91806 1.91957 1.92476 1.93655 1.94206 1.95685 1.96608 1.97008 1.98563 1.98977 2.00939 2.01174 2.02057 2.02952 2.03490 2.03814 2.04867 2.05660 2.07110 2.07595 2.09143 2.09269 2.09682 2.10467 2.12513 2.13404 2.13933 2.14645 2.15672 2.16167 2.17012 2.17743 2.18948 2.19312 2.21191 2.21276 2.21660 2.22304 2.23614 2.23688 2.24932 2.26386 2.26921 2.27301 2.28400 2.29898 2.30718 2.32457 2.33264 2.33813 2.35042 2.36856 2.37116 2.39755 2.40203 2.40444 2.41120 2.41465 2.42592 2.43057 2.43906 2.45017 2.46418 2.47654 2.48334 2.50104 2.50907 2.52664 2.54186 2.55800 2.56513 2.57772 2.58598 2.59308 2.59910 2.63066 2.64095 2.65277 2.66110 2.67966 2.68492 2.69155 2.71479 2.72137 2.74343 2.75836 2.76483 2.78343 2.80124 2.80316 2.81233 2.82339 2.82506 2.84064 2.84811 2.85251 2.86782 2.87126 2.87988 2.89648 2.90387 2.90770 2.91287 2.92767 2.93392 2.94661 2.94950 2.95809 2.96224 2.97911 2.98381 2.99274 2.99924 3.00997 3.02511 3.04162 3.05438 3.06877 3.07201 3.08818 3.09584 3.11337 3.13145 3.14103 3.14495 3.14979 3.15850 3.16266 3.17560 3.17586 3.18528 3.19079 3.19542 3.20514 3.22091 3.22844 3.23032 3.24435 3.24788 3.25572 3.27496 3.28982 3.29243 3.29668 3.30593 3.31128 3.32780 3.33642 3.34519 3.34607 3.35969 3.37062 3.37745 3.38568 3.40071 3.41021 3.41732 3.41973 3.43701 3.44915 3.45455 3.46729 3.47862 3.48135 3.49251 3.50091 3.51077 3.52975 3.53020 3.53245 3.54375 3.55197 3.56292 3.57405 3.59033 3.59663 3.61092 3.62145 3.62382 3.63306 3.64560 3.65391 3.66737 3.67761 3.68267 3.70556 3.71919 3.73283 3.74303 3.76617 3.78488 3.79347 3.80370 3.82737 3.84357 3.84814 3.86240 3.87456 3.89483 3.90808 3.91061 3.92675 3.96628 3.97253 3.99024 3.99226 4.00921 4.02220 4.03720 4.05435 4.07135 4.07783 4.08899 4.10082 4.10936 4.12773 4.14586 4.16219 4.16885 4.17946 4.19717 4.20637 4.22420 4.24312 4.24816 4.26966 4.27448 4.28238 4.29692 4.31715 4.32273 4.34349 4.35216 4.35508 4.37656 4.39385 4.39855 4.40851 4.41491 4.45135 4.45637 4.45969 4.47923 4.48287 4.48691 4.50248 4.52699 4.53309 4.53778 4.56045 4.58169 4.58654 4.60109 4.60956 4.62297 4.63067 4.64468 4.64995 4.65886 4.66174 4.66834 4.68056 4.69570 4.70155 4.70813 4.72321 4.73590 4.73931 4.76656 4.76964 4.78538 4.80105 4.80674 4.82137 4.84057 4.84769 4.85213 4.86589 4.88101 4.88466 4.89300 4.89996 4.90608 4.91657 4.92138 4.94456 4.95666 4.96851 4.98031 4.99990 5.02477 5.07264 5.09157 5.11387 5.12841 5.13672 5.14937 5.15277 5.16849 5.19284 5.20032 5.20482 5.21497 5.23288 5.23676 5.26630 5.27234 5.28014 5.28606 5.31423 5.36012 5.39859 5.42011 5.44406 5.45070 5.47282 5.49828 5.52513 5.55030 5.55659 5.61751 5.65086 5.70534 5.75034 5.80130 5.84133 5.84786 5.86679 5.87767 5.89402 5.92011 5.93140 5.95633 5.99412 6.06844 6.14126 6.15290 6.17296 6.22268 6.37078 6.39646 6.40672 6.42411 6.47361 6.49038 6.51983 6.53919 6.54822 6.56028 6.56891 6.59330 6.60478 6.60827 6.62071 6.62550 6.63829 6.64756 6.66351 6.67438 6.68021 6.68586 6.70662 6.73432 6.73700 6.74835 6.76683 6.77804 6.79357 6.83026 6.84146 6.85680 6.89483 6.94311 6.96267 6.98856 7.09236 7.10645 7.12874 7.13586 7.15928 7.17539 7.18761 7.21026 7.22522 7.24679 7.26938 7.28131 7.29798 7.30941 7.31509 7.33273 7.36834 7.37935 7.38487 7.39817 7.40317 7.41642 7.41911 7.43490 7.44511 7.46608 7.48134 7.48954 7.50597 7.54933 7.56803 7.58716 7.59438 7.62214 7.63058 7.64017 7.66101 7.67517 7.70473 7.80487 7.82647 7.83401 7.85162 7.86147 7.89346 7.90717 7.93100 7.93284 7.95251 7.96887 7.97696 8.00484 8.01978 8.02372 8.04413 8.08346 8.13926 8.18661 8.22248 8.26000 8.29119 8.32513 8.40602 8.42358 8.44206 8.44927 8.54719 8.64978 8.74778 8.82733 8.98332 9.09049 9.12587 9.34509 10.03249 10.08486 10.19129 10.44773 10.50034 10.53930 10.55907 10.57989 10.66956 10.70601 10.78654 10.90816 10.97803 11.08516 11.28621 11.48825 12.28874 14.46838 14.47577 14.61840 14.96159 15.13237 19.27357 19.29641 19.30604 19.31559 19.32986 19.34643 19.36782 19.37606 19.38844 19.39328 19.41264 19.42848 19.44891 19.45893 19.47431 19.53084 19.67853 19.68375 19.79752 19.82633 24.04438 24.33199 24.37437 24.46247 24.48890 24.55354 24.92667 24.95808 24.99226 25.15348 25.34238 25.39929 25.77459 26.03706 26.18754 26.87924 27.23699 28.16502 28.43578 36.18103 36.21591 36.32114 50.31474 66.96491 67.01015 67.03838 67.06015 216.04275 216.11034 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 Cl Cl F F F F O N N N C C C C C C C C C C C C C H H H H H H H H H H H -0.645913 -0.392254 -0.517447 -0.521503 -0.485613 -0.472743 -0.657474 -0.045396 -0.780143 -0.947675 0.413360 -0.116798 -0.208367 0.858035 0.597309 -0.360928 1.235970 -0.904112 -0.682658 0.403797 0.862429 0.818224 0.477547 0.148983 0.177696 0.181726 0.231251 0.164984 0.179639 0.171714 0.170952 0.241650 0.205014 0.198745 -0.00000 -0.1304 1.8112 5.8413 6.1170 -159.3738 -156.5645 -142.6852 2.5441 -0.1543 6.0507 -6.4993 -3.6900 10.1893 2.5441 -0.1543 6.0507 81.1276 -27.9788 -2.6355 47.3724 -26.5456 86.2216 53.5560 7.0736 31.3792 -26.0468 -5642.8420 -3903.3997 -1759.4774 -0.3152 5.3420 23.9311 10.5000 -62.2932 39.2651 -1633.2877 -1257.4238 -863.8126 18.8954 -81.9201 16.7570 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-318 PAULAPLA 2021-08-24T00:00:00.000 0 Single Point tetraconazole CONF347 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7602689 RMSD=4.119e-09 Dipole=-0.0116129,-0.7140218,-2.2982338 Quadrupole=-5.0278346,-2.5374229,7.5652576,-1.9227785,-0.0684829,4.447746 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -1.6988374029 0.8751176289 -3.0589747044 0 -3.032173173 3.4823097632 1.4786459792 0 2.7612145935 -0.2410066191 1.5228436992 0 4.0291185015 -1.2873083555 0.0871440583 0 5.0253598349 1.1231228933 0.861462499 0 3.1962501142 2.1560858895 0.1998745015 0 2.1646133383 -0.2549900299 -0.654081781 0 -1.5236088073 -2.6944981567 -0.143166714 0 -0.8220562101 -3.453799464 0.7447623649 0 -2.7892976068 -2.7960159742 1.6464217793 0 -0.0141769257 -1.034460724 -1.2668262195 0 -0.9522364346 -2.2564927735 -1.4107480471 0 1.2964267428 -1.432228009 -0.6017977037 0 -0.7285346627 0.1209582925 -0.5888370575 0 -1.5289997632 1.0195640029 -1.3046567574 0 -0.6822687112 0.2950941035 0.7996951616 0 3.1817521729 -0.2080812974 0.2113207604 0 -2.235434091 2.0518027061 -0.6940968895 0 -1.3752311312 1.3121847047 1.4463831618 0 -2.6792990536 -2.3025291219 0.4190551162 0 -2.1443003958 2.1826389102 0.6850526021 0 3.9961335806 1.0745741462 -0.0341437313 0 -1.6251108541 -3.4871479905 1.7942766348 0 0.236071926 -0.7439858689 -2.2894297618 0 -1.7859036615 -1.9995758634 -2.0627665863 0 -0.4168324449 -3.0969940591 -1.8521377208 0 1.1760607123 -1.7474613062 0.4322485817 0 1.7749437116 -2.2326715964 -1.1662350251 0 -0.0958059274 -0.3840837147 1.404264404 0 -2.8402206771 2.7295822636 -1.2807465858 0 -1.3171718831 1.4189586824 2.5215349208 0 -3.3951055368 -1.6803748112 -0.0942923586 0 4.3871722471 1.1158938145 -1.0500440401 0 -1.3674414081 -4.0321135462 2.6890795691