Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization azaconazole CONF4 water EM64L-G16RevC.01 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 30 30 77 77 500 (5D, 7F) 6-311+G(d,p) 84 84 C1[X(C12H11Cl2N3O2)] C1[X(C12H11Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 289.0532999999998 0 1 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2499924/Gau-7049.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499924/" chk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF4/opt-b3ly #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 azaconazole CONF4 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 35 35 16 16 14 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7324 1.7273 1.3998 1.4248 1.3955 1.4188 1.3352 1.4378 1.3337 1.3072 1.309 1.3458 1.5335 1.5305 1.0879 1.0891 1.3937 1.3919 1.5326 1.0923 1.0899 1.0886 1.0935 1.3864 1.3844 1.0803 1.3836 1.081 1.3829 1.0808 1.0789 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 9 5 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 107.5109 105.9002 122.1347 109.6822 127.3842 102.1884 101.8186 105.1918 109.3511 110.3428 107.9935 112.1259 111.5977 111.8635 107.7052 109.7197 110.0117 109.7203 107.7135 123.2839 119.5852 117.0658 103.9373 111.199 108.2895 111.8746 112.8959 108.5583 103.6144 108.5822 110.9856 113.271 111.7189 108.5775 121.7593 116.2167 122.0035 122.2322 119.5636 118.2041 118.8827 120.3203 120.7962 118.8124 120.129 121.0586 110.6525 122.9378 126.3892 119.1327 119.8767 120.9897 115.6384 121.4048 122.9553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 15 -32.4328 -148.1942 88.6931 13.8265 -106.7036 134.1054 38.5612 155.2539 -81.3902 -28.7955 -149.4781 91.2507 -171.6789 -1.216 72.135 -166.8565 -49.8743 -96.5423 24.4663 141.4484 1.5251 179.973 171.3549 -10.1972 0.5682 -178.9998 -1.0754 -179.4572 0.3006 179.8612 -81.1505 159.1873 40.8585 164.89 45.2278 -73.101 41.2141 -78.4481 163.2231 -166.152 16.8708 -49.2513 133.7715 72.0545 -104.9227 -0.0435 -178.3327 177.0046 -1.2847 178.3494 -1.5829 1.187 -178.7453 9.0634 126.5197 -110.4823 129.1373 -113.4064 9.5916 -108.0529 9.4034 132.4014 -177.875 1.8102 0.5036 -179.8111 -0.308 179.7948 179.6252 -0.272 -179.9026 0.4379 0.4137 -179.2458 179.8093 -0.5337 -0.2945 179.3625 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 519 A 500 A 806 519 1778.7480639283 30 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= 500 RedAO= T EigKep= 1.24D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 5.95D-07 NBFU= 498 Berny optimization. local minimum Step number 17 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00194 0.00274 0.00743 0.01241 0.01544 0.01847 0.01862 0.02218 0.02271 0.02281 0.02294 0.02305 0.02324 0.02375 0.02677 0.02790 0.03107 0.03567 0.04524 0.04876 0.05016 0.05532 0.05588 0.05795 0.06170 0.06784 0.08966 0.09713 0.10259 0.11125 0.11255 0.11273 0.12490 0.13041 0.15842 0.15949 0.15997 0.16014 0.16110 0.16671 0.21248 0.21595 0.22291 0.22468 0.23676 0.24004 0.24739 0.24994 0.26088 0.27088 0.28125 0.28435 0.29736 0.31125 0.31936 0.32833 0.34422 0.34588 0.34830 0.34969 0.35030 0.35235 0.35904 0.35915 0.36008 0.36116 0.36190 0.38130 0.39035 0.40024 0.42178 0.43742 0.44226 0.44677 0.46075 0.48026 0.48628 0.49936 0.50636 0.53366 0.55059 0.58864 0.61439 0.63754 -1.18256037e-06 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 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 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 3.33586 3.32844 2.67803 2.73606 2.67297 2.72710 2.57571 2.74436 2.54164 2.49554 2.50494 2.57565 2.90628 2.91194 2.05621 2.05660 2.64721 2.64277 2.90969 2.06356 2.05853 2.05656 2.06538 2.63143 2.62697 2.04335 2.62392 2.04338 2.62339 2.04470 2.03823 2.03855 1.87048 1.84192 2.13405 1.91026 2.23067 1.79013 1.79076 1.82780 1.89866 1.93312 1.87387 1.96248 1.96171 1.96503 1.88417 1.90598 1.90872 1.89267 1.90672 2.16319 2.07498 2.04362 1.81512 1.92076 1.87366 1.95407 1.97634 1.91922 1.81099 1.87924 1.91598 1.98296 1.95050 1.91931 2.13528 2.01903 2.12876 2.13557 2.06990 2.07771 2.07076 2.10248 2.10993 2.06714 2.10539 2.11065 1.92767 2.14055 2.21491 2.07406 2.08871 2.12040 2.00579 2.12455 2.15281 -0.59583 -2.59495 1.52384 0.26883 -1.82703 2.36772 0.69111 2.70755 -1.40914 -0.50567 -2.61269 1.58134 -3.02981 -0.01565 1.42406 -2.75051 -0.67928 -1.56526 0.54336 2.61459 0.01810 -3.13298 3.02325 -0.12782 0.00865 -3.12444 -0.01184 3.13973 0.00169 3.13462 -1.26158 2.92711 0.84939 3.05270 0.95821 -1.11951 0.88574 -1.20875 2.99671 -2.91363 0.28639 -0.87532 2.32469 1.24170 -1.84147 0.02316 -3.10145 3.10730 -0.01732 3.10104 -0.03810 0.01389 -3.12525 0.14354 2.17908 -1.91975 2.21673 -2.03091 0.15344 -1.88459 0.15095 2.33531 -3.11551 0.02082 0.01017 -3.13669 -0.00337 3.14086 3.13576 -0.00319 3.13879 0.00115 0.00248 -3.13516 3.14111 -0.00447 -0.00313 3.13448 -0.00005 -0.00005 -0.00004 -0.00011 0.00001 -0.00009 0.00003 0.00009 0.00013 0.00010 0.00004 0.00006 -0.00007 -0.00010 -0.00001 -0.00005 -0.00006 -0.00011 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00005 0.00005 -0.00010 -0.00002 0.00005 0.00003 0.00001 -0.00005 -0.00004 0.00001 0.00004 0.00006 -0.00004 0.00001 -0.00002 -0.00003 0.00003 -0.00005 -0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00005 0.00006 -0.00001 -0.00002 -0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00004 0.00002 -0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00003 0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00003 0.00002 0.00001 -0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00004 0.00002 -0.00000 0.00000 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00002 0.00004 0.00002 0.00006 0.00007 0.00005 -0.00009 -0.00010 -0.00008 0.00012 0.00014 0.00012 -0.00000 0.00001 -0.00018 -0.00021 -0.00019 -0.00020 -0.00023 -0.00021 -0.00002 -0.00001 0.00000 0.00002 -0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00000 -0.00003 -0.00004 0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00011 -0.00011 -0.00012 -0.00010 -0.00011 -0.00012 -0.00011 -0.00012 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 3.33584 3.32842 2.67803 2.73602 2.67298 2.72707 2.57570 2.74439 2.54166 2.49556 2.50494 2.57565 2.90625 2.91192 2.05621 2.05659 2.64722 2.64275 2.90970 2.06355 2.05852 2.05656 2.06538 2.63142 2.62697 2.04334 2.62392 2.04338 2.62338 2.04470 2.03823 2.03855 1.87049 1.84195 2.13407 1.91027 2.23064 1.79013 1.79077 1.82780 1.89865 1.93311 1.87385 1.96248 1.96173 1.96503 1.88413 1.90599 1.90871 1.89268 1.90675 2.16318 2.07498 2.04363 1.81513 1.92076 1.87367 1.95406 1.97633 1.91923 1.81100 1.87923 1.91599 1.98294 1.95049 1.91933 2.13528 2.01904 2.12875 2.13557 2.06990 2.07772 2.07076 2.10248 2.10993 2.06714 2.10539 2.11065 1.92766 2.14056 2.21492 2.07406 2.08871 2.12041 2.00579 2.12455 2.15281 -0.59581 -2.59491 1.52387 0.26889 -1.82696 2.36777 0.69102 2.70745 -1.40922 -0.50555 -2.61255 1.58147 -3.02981 -0.01564 1.42389 -2.75072 -0.67947 -1.56545 0.54313 2.61438 0.01808 -3.13298 3.02325 -0.12781 0.00864 -3.12446 -0.01183 3.13973 0.00168 3.13463 -1.26163 2.92711 0.84935 3.05266 0.95822 -1.11954 0.88569 -1.20875 2.99667 -2.91365 0.28638 -0.87534 2.32468 1.24168 -1.84148 0.02316 -3.10146 3.10729 -0.01733 3.10105 -0.03811 0.01390 -3.12525 0.14344 2.17897 -1.91987 2.21663 -2.03102 0.15332 -1.88470 0.15083 2.33518 -3.11551 0.02082 0.01017 -3.13668 -0.00338 3.14085 3.13577 -0.00319 3.13879 0.00115 0.00248 -3.13515 3.14111 -0.00447 -0.00313 3.13448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000033 0.000663 0.000124 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.493649e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7653 1.7613 1.4172 1.4479 1.4145 1.4431 1.363 1.4523 1.345 1.3206 1.3256 1.363 1.5379 1.5409 1.0881 1.0883 1.4008 1.3985 1.5397 1.092 1.0893 1.0883 1.093 1.3925 1.3901 1.0813 1.3885 1.0813 1.3882 1.082 1.0786 1.0788 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 8 6 6 9 5 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 107.1707 105.5342 122.272 109.4496 127.808 102.5668 102.6028 104.7254 108.7849 110.7594 107.3648 112.4416 112.3976 112.5878 107.9552 109.2044 109.3613 108.4423 109.2468 123.9419 118.8874 117.0909 103.9988 110.0514 107.3529 111.96 113.236 109.9634 103.7622 107.6725 109.7774 113.6152 111.7555 109.9686 122.3428 115.6817 121.969 122.3592 118.5964 119.0442 118.6457 120.4634 120.8903 118.4383 120.6299 120.9316 110.4476 122.6446 126.9052 118.835 119.6744 121.4902 114.9236 121.7278 123.3467 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 -34.1388 -148.6799 87.3097 15.4028 -104.6812 135.6602 39.5977 155.131 -80.7376 -28.9725 -149.6961 90.6043 -173.5951 -0.8969 81.5927 -157.5928 -38.9199 -89.6826 31.132 149.8048 1.0369 -179.5062 173.2195 -7.3237 0.4953 -179.0175 -0.6786 179.8933 0.0968 179.6008 -72.2833 167.7112 48.6663 174.9071 54.9016 -64.1434 50.749 -69.2565 171.6986 -166.9387 16.4088 -50.1524 133.1951 71.1443 -105.5082 1.3271 -177.7003 178.035 -0.9924 177.6767 -2.183 0.7958 -179.0639 8.2243 124.8524 -109.9936 127.0094 -116.3625 8.7915 -107.979 8.6491 133.8031 -178.5057 1.1929 0.5824 -179.7189 -0.193 179.9582 179.6661 -0.1827 179.8397 0.0661 0.1423 -179.6312 179.9722 -0.2561 -0.1794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0385922168 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325977 0.000000 4.515139 6.646609 0.000000 2.984700 6.736270 2.220493 0.000000 4.019983 6.321731 3.065609 3.634847 0.000000 5.211448 6.650658 3.140791 4.424511 1.335201 0.000000 5.063545 5.786294 4.873129 5.563337 2.173348 2.245499 0.000000 3.151387 6.050290 1.399818 1.395464 2.461987 3.116140 4.328267 0.000000 3.412084 6.751250 2.394550 2.370909 1.437835 2.427438 3.562631 1.533542 0.000000 2.735901 4.520736 2.406539 2.428689 2.806771 3.434016 3.976766 1.530485 2.534163 0.000000 4.940528 7.012764 1.424762 2.320658 4.427592 4.555812 6.206528 2.278074 3.569481 3.064114 0.000000 3.988252 6.931548 2.330398 1.418760 4.695435 5.223289 6.544808 2.246107 3.563978 2.977433 1.532618 0.000000 1.732390 3.973571 3.713313 3.003302 3.493035 4.389005 4.298180 2.574074 3.247341 1.393678 4.212571 3.692930 0.000000 3.998650 3.977358 2.731386 3.581424 3.325006 3.452669 3.993196 2.526503 3.482458 1.391884 3.349765 3.756036 2.375917 0.000000 2.654309 2.687883 4.826185 4.336676 4.445339 5.192526 4.650332 3.851936 4.500587 2.431559 5.260603 4.831524 1.386405 2.762627 0.000000 4.495391 2.697326 4.107869 4.760435 4.311236 4.416682 4.364650 3.819331 4.674033 2.430949 4.589386 4.880833 2.765416 1.384436 2.407672 0.000000 3.916492 5.778596 4.197386 4.475100 1.333652 2.181942 1.308967 3.381874 2.484859 3.198875 5.487707 5.594327 3.423885 3.652206 4.066344 4.261476 0.000000 3.949519 1.727288 4.967050 5.048682 4.780085 5.192390 4.675002 4.323035 5.077603 2.793483 5.399230 5.317533 2.385257 2.382090 1.383577 1.382872 4.437123 0.000000 5.668337 6.312161 4.270955 5.455225 2.056300 1.307151 1.345827 4.114516 3.440749 4.017160 5.647287 6.275506 4.739914 3.815131 5.243522 4.411673 2.060646 5.089050 0.000000 2.806630 6.894541 3.305817 2.521209 2.049936 3.283193 3.878014 2.162649 1.087875 2.929871 4.286524 3.905380 3.178553 4.101444 4.441365 5.149914 2.616485 5.275370 4.090563 0.000000 4.336768 7.776325 2.517903 2.731343 2.076116 2.676421 4.217506 2.159864 1.089097 3.455858 3.641131 3.792452 4.282438 4.287693 5.561550 5.564153 3.272891 6.090008 3.856675 1.758003 0.000000 5.370480 6.563701 2.085306 3.140403 4.971008 4.964028 6.489487 2.936386 4.333103 3.229154 1.092274 2.188469 4.365297 3.117145 5.177566 4.165190 5.915282 5.077249 5.909647 5.076305 4.542210 0.000000 5.849348 8.075062 2.047545 3.002394 5.036376 5.036356 6.908591 3.092437 4.129562 4.089949 1.089896 2.199216 5.252527 4.342909 6.339661 5.598577 6.214342 6.469617 6.216013 4.876871 3.914295 1.771642 0.000000 4.641200 7.942868 3.142485 2.045061 5.507737 6.055281 7.467434 3.140941 4.245144 4.026377 2.202793 1.088605 4.636075 4.842633 5.792168 5.961114 6.459386 6.355256 7.178820 4.480611 4.272004 2.906577 2.392387 0.000000 3.829695 6.288628 3.021206 2.078424 5.201377 5.766467 6.829620 2.776908 4.209289 2.942913 2.187468 1.093499 3.403603 3.621116 4.328845 4.505089 5.915364 4.791147 6.678058 4.458903 4.641555 2.350359 2.998564 1.771803 0.000000 4.873498 4.817887 2.351289 3.848439 3.442129 3.194247 4.221742 2.709090 3.634675 2.141965 3.013486 3.850755 3.362038 1.080258 3.842687 2.120673 4.030574 3.352976 3.688004 4.468537 4.215518 2.700794 3.852975 4.887390 3.902014 0.000000 2.768278 2.837899 5.797868 5.026786 5.220439 6.077626 5.285072 4.718606 5.246389 3.406782 6.185546 5.577089 2.145678 3.843607 1.081017 3.389191 4.676382 2.148117 6.053580 4.994189 6.318042 6.137140 7.258245 6.453222 5.010482 4.923661 0.000000 5.575941 2.858678 4.706585 5.665353 5.014413 4.862482 4.832023 4.668084 5.507261 3.403863 5.142504 5.649312 3.846127 2.141691 3.390818 1.080777 4.975648 2.150014 4.726289 6.084147 6.319111 4.558993 6.072474 6.717742 5.276563 2.437540 4.287876 0.000000 3.304436 5.717626 4.750308 4.522081 2.123071 3.208435 2.133814 3.678562 2.809138 3.397351 5.917853 5.745665 3.194867 4.102490 3.791903 4.591218 1.078917 4.446349 3.118819 2.508393 3.685127 6.382113 6.700276 6.562927 5.979715 4.686340 4.183089 5.424760 0.000000 6.689631 6.725172 4.936791 6.368029 3.095364 2.083697 2.134100 4.997708 4.428402 4.858654 6.269272 7.067169 5.643274 4.406768 6.021538 4.863188 3.102164 5.662299 1.078724 5.141899 4.735900 6.424025 6.769065 7.977199 7.460508 4.111168 6.851162 4.948092 4.131326 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3986677 0.2826919 0.2319933 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.379724 0.000000 4.593824 6.705026 0.000000 3.056435 6.816480 2.242344 0.000000 4.257793 6.528883 3.002707 3.683244 0.000000 5.547529 7.186804 3.156995 4.503131 1.363005 0.000000 5.493146 6.149742 4.755405 5.673232 2.193569 2.262442 0.000000 3.212842 6.100414 1.417153 1.414474 2.487981 3.246984 4.368638 0.000000 3.481122 6.814252 2.403589 2.380018 1.452255 2.465891 3.601432 1.537937 0.000000 2.779276 4.561318 2.435328 2.457499 2.933968 3.780750 4.150488 1.540932 2.558457 0.000000 5.015690 7.059183 1.447862 2.347472 4.405409 4.595270 6.138079 2.305670 3.598567 3.085192 0.000000 4.064494 7.003206 2.354925 1.443122 4.731920 5.307147 6.611637 2.275235 3.591454 3.005408 1.539743 0.000000 1.765260 4.010909 3.753640 3.051203 3.686290 4.777640 4.637757 2.597567 3.281337 1.400842 4.248606 3.741631 0.000000 4.047096 4.014581 2.744879 3.605311 3.419848 3.858549 4.082226 2.532263 3.508056 1.398494 3.347768 3.768728 2.387986 0.000000 2.680620 2.718327 4.866643 4.390626 4.654108 5.652272 5.050855 3.877948 4.539209 2.442742 5.293850 4.883150 1.392492 2.775801 0.000000 4.544125 2.729569 4.127367 4.798471 4.440834 4.885911 4.535707 3.834006 4.706686 2.443216 4.592945 4.905910 2.781481 1.390131 2.422593 0.000000 4.241368 5.864544 4.068671 4.559480 1.344980 2.210790 1.325555 3.369148 2.512524 3.227015 5.410754 5.633987 3.594799 3.568640 4.234270 4.209485 0.000000 3.982693 1.761334 4.993485 5.093055 4.954020 5.679376 4.990319 4.339210 5.108753 2.800016 5.414557 5.354649 2.391826 2.386983 1.388519 1.388237 4.493138 0.000000 6.103830 6.934218 4.231449 5.569369 2.094036 1.320583 1.362974 4.230995 3.492720 4.359462 5.645957 6.372305 5.192141 4.183036 5.793951 4.893429 2.098381 5.645885 0.000000 2.807922 6.831029 3.330393 2.582418 2.065738 3.306474 3.935885 2.158422 1.088102 2.868245 4.347943 3.980705 3.109860 4.036537 4.363871 5.074254 2.672282 5.187063 4.141281 0.000000 4.329281 7.857116 2.550533 2.642508 2.081639 2.642505 4.246405 2.146772 1.088304 3.479121 3.659921 3.747763 4.288319 4.349750 5.586192 5.632530 3.318904 6.134695 3.857131 1.774564 0.000000 5.408679 6.566883 2.091149 3.154361 4.930949 5.047643 6.383903 2.934281 4.335910 3.210906 1.091987 2.195628 4.360615 3.072309 5.167979 4.124749 5.777219 5.049525 5.929852 5.084753 4.557867 0.000000 5.932442 8.115498 2.055177 3.030170 4.972205 4.964467 6.768791 3.119160 4.157829 4.109976 1.089326 2.209271 5.290502 4.335302 6.372960 5.594327 6.109135 6.480528 6.099135 4.965714 3.937942 1.786427 0.000000 4.714235 8.019529 3.158958 2.054387 5.520677 6.065553 7.515936 3.163065 4.261822 4.051486 2.213074 1.088284 4.684451 4.854622 5.846732 5.987323 6.506075 6.395497 7.215152 4.576230 4.196093 2.932676 2.410179 0.000000 3.867716 6.347935 3.040835 2.084355 5.254008 5.919780 6.937966 2.783591 4.216836 2.946134 2.193821 1.092953 3.424838 3.618938 4.359028 4.518122 5.957855 4.813703 6.851386 4.482815 4.583910 2.358329 3.012931 1.786424 0.000000 4.914112 4.864994 2.331110 3.841990 3.458612 3.519092 4.163310 2.690667 3.639427 2.138351 2.978209 3.830425 3.368577 1.081292 3.857070 2.135687 3.852875 3.365761 3.918905 4.403873 4.279209 2.631526 3.809943 4.865346 3.876186 0.000000 2.784889 2.860042 5.842238 5.086869 5.447705 6.536678 5.752559 4.748770 5.288989 3.419269 6.224373 5.636149 2.152911 3.857103 1.081311 3.403212 4.907889 2.153802 6.630607 4.924117 6.334171 6.132900 7.299233 6.517914 5.047303 4.938365 0.000000 5.625837 2.880057 4.725781 5.703377 5.121814 5.328528 4.932048 4.685108 5.542554 3.420192 5.142736 5.671389 3.863471 2.153113 3.404183 1.082009 4.869684 2.154561 5.184808 6.011961 6.406392 4.517993 6.061733 6.740833 5.290192 2.466399 4.299184 0.000000 3.562780 5.479719 4.582944 4.594805 2.130113 3.237055 2.153489 3.597473 2.830197 3.224398 5.798840 5.755147 3.149111 3.783889 3.684222 4.245272 1.078584 4.185448 3.156460 2.585175 3.759811 6.159463 6.592948 6.619422 5.950083 4.329281 4.173614 5.031149 0.000000 7.160115 7.546783 4.926443 6.489359 3.134399 2.099043 2.153576 5.141886 4.481868 5.269101 6.290509 7.180438 6.164925 4.897662 6.684167 5.515882 3.139718 6.378543 1.078755 5.187487 4.724849 6.497498 6.644343 8.009533 7.675869 4.476276 7.541351 5.619079 4.169381 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3841007 0.2699384 0.2174368 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1753.7097251934 30 30 30 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 -0.0375787468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1750.5085737215 30 30 30 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 -0.0375843583 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1752.9288607317 30 30 30 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 -0.0380145579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1753.0427660611 30 30 30 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 -0.0377580926 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1752.3920157636 30 30 30 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 -0.0377330700 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1751.5964462968 30 30 30 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 -0.0377097413 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1750.6454759117 30 30 30 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 -0.0376700228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1749.5002119250 30 30 30 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 -0.0376163978 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1748.8875445581 30 30 30 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 -0.0375842336 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1749.0640065731 30 30 30 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 -0.0375802309 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1748.4876101568 30 30 30 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 -0.0375389167 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1749.0561924324 30 30 30 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 -0.0375762938 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1749.0481414762 30 30 30 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 -0.0375720050 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1748.9677184407 30 30 30 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 -0.0375781208 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1748.9480210894 30 30 30 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 -0.0375796212 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1748.9628511701 30 30 30 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 -0.0375784914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 500 RedAO= T EigKep= 1.31D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.65D-07 NBFU= 498 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1698.88219413682 -1699.03776611514 -0.155571978316 -1699.24623673943 -0.208470624295 -1699.26137099701 -0.015134257579 -1699.27104235147 -0.009671354460 -1699.27141481197 -0.000372460504 -1699.27145128742 -0.000036475445 -1699.27145395275 -0.000002665329 -1699.27145417933 -0.000000226586 -1699.27145420037 -0.000000021032 -1699.27145420216 -0.000000001796 -1699.27145420257 -0.000000000405 -1699.27145420234 0.000000000229 -1699.27145420232 0.000000000022 -1699.27145420240 -0.000000000086 -1699.27145420 15 1.694633484034e+03 -7.561297791956e+03 2.388678924622e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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. -6.93662637e-01 -1.92244240e+00 -3.79759839e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.004451756 -0.005591166 0.013842891 0.015261021 0.000027720 -0.000474814 -0.005227284 0.012188639 -0.008679989 -0.007829631 -0.006503495 0.012779616 -0.004599893 -0.008140981 0.008325034 -0.010635782 0.003516614 -0.015357741 0.011753075 0.009297075 0.002968269 0.007517758 0.008264089 0.006726490 -0.007115407 -0.003003783 0.005065982 0.001266981 -0.000459850 -0.001501026 -0.002579074 -0.009182334 -0.010225165 -0.001311085 -0.011999507 -0.007814538 0.002785039 0.002090313 -0.004391169 -0.001206956 0.001863673 -0.004533091 0.003065135 -0.001946743 0.003467531 0.000946370 0.002113059 -0.004612210 0.003007637 -0.007814577 0.015310360 -0.007725868 -0.000086706 0.000548315 0.005327716 0.014463073 -0.010915853 0.001303850 -0.001295824 -0.000517953 0.000127749 -0.000946916 -0.002229161 0.001628668 0.001109665 0.000510232 -0.000929886 0.000988680 0.000706785 -0.000913955 0.000543806 0.000847319 0.001583905 0.001146296 0.001013408 -0.001856511 -0.000389120 0.000219604 0.000253074 -0.000096108 0.000301284 0.001014642 0.000257283 -0.000580631 -0.000466737 -0.000701733 -0.000391869 0.000007204 0.000288857 -0.000407909 0.015357741 0.006024231 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1699.27630270170 -1699.27630441658 -0.000001714877 -1699.27630442923 -0.000000012648 -1699.27630444034 -0.000000011116 -1699.27630444166 -0.000000001320 -1699.27630444180 -0.000000000139 -1699.27630444181 -0.000000000008 -1699.27630444191 -0.000000000104 -1699.27630444184 0.000000000077 -1699.27630444 9 1.693960508146e+03 -7.500983527328e+03 2.358816129175e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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) PT86823.700S Sun Jul 4 12:46:05 2021 -5.48270591e-02 -2.00999815e+00 -6.02496513e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1699.2763044 3.236E-9 4.916E-5 -3.189536,-5.785273,8.974809,3.9140624,0.5333933,3.9485155 C01 [X(C12H11Cl2N3O2)] -0.5141977 -1.9258529 -0.6578693 0.000001402 0.000052363 -0.000041967 -0.000047754 0.000016269 -0.000000307 0.000034289 -0.000074370 -0.000026823 0.000027012 -0.000088907 -0.000028522 -0.000051669 0.000092880 -0.000112511 -0.000101160 -0.000047065 -0.000025457 -0.000017266 0.000010150 -0.000001806 0.000011144 0.000038135 0.000062250 -0.000105744 -0.000127452 -0.000020689 0.000032705 0.000002297 -0.000115352 0.000012367 0.000082531 0.000002161 0.000016148 0.000014116 0.000090735 0.000027492 -0.000024653 0.000023904 -0.000026544 -0.000021420 0.000059471 -0.000034314 0.000028056 -0.000036525 -0.000005843 -0.000017537 0.000025564 0.000145443 -0.000073427 0.000181814 -0.000005055 0.000015711 -0.000014510 0.000038253 0.000103053 -0.000032092 0.000041083 -0.000002824 -0.000012515 0.000048138 -0.000017117 -0.000005666 0.000005817 -0.000002838 0.000030764 0.000006952 -0.000003605 0.000018558 -0.000007570 0.000027089 0.000010442 0.000000326 0.000006980 -0.000003311 -0.000021855 0.000001469 -0.000004160 0.000005912 0.000005276 0.000008398 -0.000007918 0.000006609 -0.000003696 -0.000011390 0.000012999 -0.000016580 -0.000010402 -0.000014769 -0.000011570 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS24 PAULAPLA Optimization azaconazole CONF4 water EM64L-G16RevC.01 84 C1[X(C12H11Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization azaconazole CONF4 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 35 35 16 16 14 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 5.6000000 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 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/azaconazole/water/CONF4/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 11 11 12 12 13 14 14 15 15 16 16 17 19 13 18 8 11 8 12 6 9 17 19 17 19 9 10 20 21 13 14 12 22 23 24 25 15 16 26 18 27 18 28 29 30 1.7653 1.7613 1.4172 1.4479 1.4145 1.4431 1.363 1.4523 1.345 1.3206 1.3256 1.363 1.5379 1.5409 1.0881 1.0883 1.4008 1.3985 1.5397 1.092 1.0893 1.0883 1.093 1.3925 1.3901 1.0813 1.3885 1.0813 1.3882 1.082 1.0786 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 8 8 6 6 9 5 17 3 3 3 4 4 9 5 5 5 8 8 20 8 8 13 3 3 3 12 12 22 4 4 4 11 11 24 1 1 10 10 10 16 13 13 18 14 14 18 5 5 7 2 2 15 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 11 12 9 17 17 19 19 4 9 10 9 10 10 8 20 21 20 21 21 13 14 14 12 22 23 22 23 23 11 24 25 24 25 25 10 15 15 16 26 26 18 27 27 18 28 28 7 29 29 15 16 16 7 30 30 107.1707 105.5342 122.272 109.4496 127.808 102.5668 102.6028 104.7254 108.7849 110.7594 107.3648 112.4416 112.3976 112.5878 107.9552 109.2044 109.3613 108.4423 109.2468 123.9419 118.8874 117.0909 103.9988 110.0514 107.3529 111.96 113.236 109.9634 103.7622 107.6725 109.7774 113.6152 111.7555 109.9686 122.3428 115.6817 121.969 122.3592 118.5964 119.0442 118.6457 120.4634 120.8903 118.4383 120.6299 120.9316 110.4476 122.6446 126.9052 118.835 119.6744 121.4902 114.9236 121.7278 123.3467 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 8 8 8 12 12 12 8 8 8 9 17 6 6 6 17 17 17 6 6 9 9 5 5 19 19 17 17 3 3 3 4 4 4 10 10 10 3 3 4 4 9 9 8 8 14 14 8 8 13 13 3 3 3 22 22 22 23 23 23 1 1 10 10 10 10 26 26 13 13 27 27 14 14 28 28 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 8 8 8 11 11 11 8 8 8 12 12 12 6 6 9 9 9 9 9 9 17 17 17 17 19 19 17 17 19 19 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 4 9 10 12 22 23 3 9 10 11 24 25 19 19 8 20 21 8 20 21 7 29 7 29 7 30 5 29 6 30 5 20 21 5 20 21 5 20 21 13 14 13 14 13 14 1 15 1 15 16 26 16 26 4 24 25 4 24 25 4 24 25 18 27 18 27 18 28 18 28 2 16 2 16 2 15 2 15 -34.1388 -148.6799 87.3097 15.4028 -104.6812 135.6602 39.5977 155.131 -80.7376 -28.9725 -149.6961 90.6043 -173.5951 -0.8969 81.5927 -157.5928 -38.9199 -89.6826 31.132 149.8048 1.0369 -179.5062 173.2195 -7.3237 0.4953 -179.0175 -0.6786 179.8933 0.0968 179.6008 -72.2833 167.7112 48.6663 174.9071 54.9016 -64.1434 50.749 -69.2565 171.6986 -166.9387 16.4088 -50.1524 133.1951 71.1443 -105.5082 1.3271 -177.7003 178.035 -0.9924 177.6767 -2.183 0.7958 -179.0639 8.2243 124.8524 -109.9936 127.0094 -116.3625 8.7915 -107.979 8.6491 133.8031 -178.5057 1.1929 0.5824 -179.7189 -0.193 179.9582 179.6661 -0.1827 179.8397 0.0661 0.1423 -179.6312 179.9722 -0.2561 -0.1794 179.5923 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00055 0.00133 0.00573 0.00759 0.01039 0.01158 0.01402 0.01711 0.01812 0.02099 0.02360 0.02466 0.02518 0.02692 0.03008 0.03713 0.03924 0.04202 0.04414 0.04792 0.04891 0.05199 0.05704 0.05912 0.06226 0.07241 0.08018 0.08477 0.09219 0.09294 0.10169 0.10946 0.11200 0.11297 0.11518 0.11840 0.12046 0.12262 0.12371 0.14660 0.15366 0.15445 0.18157 0.18909 0.19531 0.20391 0.21953 0.22191 0.22872 0.23660 0.23964 0.25104 0.25248 0.25317 0.26053 0.26183 0.28677 0.29240 0.31941 0.32282 0.33319 0.33638 0.34102 0.34613 0.34721 0.35091 0.35428 0.36173 0.36372 0.36501 0.36950 0.37366 0.37435 0.38214 0.38821 0.40701 0.41725 0.42863 0.45453 0.46424 0.48796 0.50353 0.54468 0.55326 Angle between quadratic step and forces= 84.07 degrees. 1 2 3 0.00721674 0.00002522 0.00000000 0.00001857 0.00000284 0.00000284 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 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 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 3.33586 3.32844 2.67803 2.73606 2.67297 2.72710 2.57571 2.74436 2.54164 2.49554 2.50494 2.57565 2.90628 2.91194 2.05621 2.05660 2.64721 2.64277 2.90969 2.06356 2.05853 2.05656 2.06538 2.63143 2.62697 2.04335 2.62392 2.04338 2.62339 2.04470 2.03823 2.03855 1.87048 1.84192 2.13405 1.91026 2.23067 1.79013 1.79076 1.82780 1.89866 1.93312 1.87387 1.96248 1.96171 1.96503 1.88417 1.90598 1.90872 1.89267 1.90672 2.16319 2.07498 2.04362 1.81512 1.92076 1.87366 1.95407 1.97634 1.91922 1.81099 1.87924 1.91598 1.98296 1.95050 1.91931 2.13528 2.01903 2.12876 2.13557 2.06990 2.07771 2.07076 2.10248 2.10993 2.06714 2.10539 2.11065 1.92767 2.14055 2.21491 2.07406 2.08871 2.12040 2.00579 2.12455 2.15281 -0.59583 -2.59495 1.52384 0.26883 -1.82703 2.36772 0.69111 2.70755 -1.40914 -0.50567 -2.61269 1.58134 -3.02981 -0.01565 1.42406 -2.75051 -0.67928 -1.56526 0.54336 2.61459 0.01810 -3.13298 3.02325 -0.12782 0.00865 -3.12444 -0.01184 3.13973 0.00169 3.13462 -1.26158 2.92711 0.84939 3.05270 0.95821 -1.11951 0.88574 -1.20875 2.99671 -2.91363 0.28639 -0.87532 2.32469 1.24170 -1.84147 0.02316 -3.10145 3.10730 -0.01732 3.10104 -0.03810 0.01389 -3.12525 0.14354 2.17908 -1.91975 2.21673 -2.03091 0.15344 -1.88459 0.15095 2.33531 -3.11551 0.02082 0.01017 -3.13669 -0.00337 3.14086 3.13576 -0.00319 3.13879 0.00115 0.00248 -3.13516 3.14111 -0.00447 -0.00313 3.13448 -0.00005 -0.00005 -0.00004 -0.00011 0.00001 -0.00009 0.00003 0.00009 0.00013 0.00010 0.00004 0.00006 -0.00007 -0.00010 -0.00001 -0.00005 -0.00006 -0.00011 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00007 -0.00004 0.00001 -0.00002 0.00001 -0.00003 -0.00000 -0.00002 -0.00001 -0.00001 -0.00003 0.00005 0.00005 -0.00010 -0.00002 0.00005 0.00003 0.00001 -0.00005 -0.00004 0.00001 0.00004 0.00006 -0.00004 0.00001 -0.00002 -0.00003 0.00003 -0.00005 -0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00002 0.00002 -0.00005 0.00006 -0.00001 -0.00002 -0.00000 0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00006 0.00003 0.00003 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00000 0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 -0.00000 -0.00001 -0.00004 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.01089 -0.01111 0.00089 0.00056 0.00018 -0.00014 -0.00023 -0.00001 -0.00025 -0.00003 -0.00032 -0.00003 -0.00000 0.00029 0.00035 0.00005 0.00013 -0.00017 3.33568 3.32823 2.67785 2.73530 2.67308 2.72695 2.57561 2.74467 2.54196 2.49574 2.50500 2.57571 2.90602 2.91164 2.05620 2.05650 2.64720 2.64257 2.91031 2.06358 2.05841 2.05660 2.06529 2.63129 2.62690 2.04336 2.62388 2.04342 2.62331 2.04470 2.03816 2.03853 1.86972 1.84298 2.13413 1.91040 2.23021 1.79011 1.79093 1.82764 1.89873 1.93308 1.87372 1.96289 1.96156 1.96500 1.88367 1.90649 1.90832 1.89275 1.90706 2.16312 2.07480 2.04379 1.81512 1.92088 1.87368 1.95355 1.97669 1.91927 1.81163 1.87883 1.91616 1.98258 1.95036 1.91946 2.13528 2.01914 2.12864 2.13548 2.06991 2.07780 2.07075 2.10245 2.10997 2.06712 2.10538 2.11068 1.92744 2.14069 2.21501 2.07400 2.08871 2.12047 2.00572 2.12453 2.15291 -0.60060 -2.59950 1.51945 0.27817 -1.81714 2.37747 0.68889 2.70527 -1.41143 -0.49780 -2.60452 1.58947 -3.02796 -0.01560 1.41627 -2.75915 -0.68751 -1.57097 0.53680 2.60844 0.01817 -3.13304 3.02145 -0.12976 0.00848 -3.12471 -0.01200 3.13972 0.00189 3.13493 -1.26584 2.92377 0.84582 3.04867 0.95509 -1.12286 0.88138 -1.21220 2.99304 -2.91254 0.28907 -0.87420 2.32741 1.24283 -1.83874 0.02365 -3.10022 3.10620 -0.01766 3.09992 -0.03921 0.01426 -3.12487 0.13314 2.16839 -1.93066 2.20621 -2.04173 0.14241 -1.89519 0.14006 2.32420 -3.11463 0.02138 0.01035 -3.13682 -0.00360 3.14085 3.13552 -0.00322 3.13847 0.00112 0.00248 -3.13486 3.14145 -0.00442 -0.00300 3.13431 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000129 0.000033 0.035451 0.007219 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.880443e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1748.9628511701 30 30 30 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 -0.0375784914 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.379724 0.000000 4.593824 6.705026 0.000000 3.056435 6.816480 2.242344 0.000000 4.257793 6.528883 3.002707 3.683244 0.000000 5.547529 7.186804 3.156995 4.503131 1.363005 0.000000 5.493146 6.149742 4.755405 5.673232 2.193569 2.262442 0.000000 3.212842 6.100414 1.417153 1.414474 2.487981 3.246984 4.368638 0.000000 3.481122 6.814252 2.403589 2.380018 1.452255 2.465891 3.601432 1.537937 0.000000 2.779276 4.561318 2.435328 2.457499 2.933968 3.780750 4.150488 1.540932 2.558457 0.000000 5.015690 7.059183 1.447862 2.347472 4.405409 4.595270 6.138079 2.305670 3.598567 3.085192 0.000000 4.064494 7.003206 2.354925 1.443122 4.731920 5.307147 6.611637 2.275235 3.591454 3.005408 1.539743 0.000000 1.765260 4.010909 3.753640 3.051203 3.686290 4.777640 4.637757 2.597567 3.281337 1.400842 4.248606 3.741631 0.000000 4.047096 4.014581 2.744879 3.605311 3.419848 3.858549 4.082226 2.532263 3.508056 1.398494 3.347768 3.768728 2.387986 0.000000 2.680620 2.718327 4.866643 4.390626 4.654108 5.652272 5.050855 3.877948 4.539209 2.442742 5.293850 4.883150 1.392492 2.775801 0.000000 4.544125 2.729569 4.127367 4.798471 4.440834 4.885911 4.535707 3.834006 4.706686 2.443216 4.592945 4.905910 2.781481 1.390131 2.422593 0.000000 4.241368 5.864544 4.068671 4.559480 1.344980 2.210790 1.325555 3.369148 2.512524 3.227015 5.410754 5.633987 3.594799 3.568640 4.234270 4.209485 0.000000 3.982693 1.761334 4.993485 5.093055 4.954020 5.679376 4.990319 4.339210 5.108753 2.800016 5.414557 5.354649 2.391826 2.386983 1.388519 1.388237 4.493138 0.000000 6.103830 6.934218 4.231449 5.569369 2.094036 1.320583 1.362974 4.230995 3.492720 4.359462 5.645957 6.372305 5.192141 4.183036 5.793951 4.893429 2.098381 5.645885 0.000000 2.807922 6.831029 3.330393 2.582418 2.065738 3.306474 3.935885 2.158422 1.088102 2.868245 4.347943 3.980705 3.109860 4.036537 4.363871 5.074254 2.672282 5.187063 4.141281 0.000000 4.329281 7.857116 2.550533 2.642508 2.081639 2.642505 4.246405 2.146772 1.088304 3.479121 3.659921 3.747763 4.288319 4.349750 5.586192 5.632530 3.318904 6.134695 3.857131 1.774564 0.000000 5.408679 6.566883 2.091149 3.154361 4.930949 5.047643 6.383903 2.934281 4.335910 3.210906 1.091987 2.195628 4.360615 3.072309 5.167979 4.124749 5.777219 5.049525 5.929852 5.084753 4.557867 0.000000 5.932442 8.115498 2.055177 3.030170 4.972205 4.964467 6.768791 3.119160 4.157829 4.109976 1.089326 2.209271 5.290502 4.335302 6.372960 5.594327 6.109135 6.480528 6.099135 4.965714 3.937942 1.786427 0.000000 4.714235 8.019529 3.158958 2.054387 5.520677 6.065553 7.515936 3.163065 4.261822 4.051486 2.213074 1.088284 4.684451 4.854622 5.846732 5.987323 6.506075 6.395497 7.215152 4.576230 4.196093 2.932676 2.410179 0.000000 3.867716 6.347935 3.040835 2.084355 5.254008 5.919780 6.937966 2.783591 4.216836 2.946134 2.193821 1.092953 3.424838 3.618938 4.359028 4.518122 5.957855 4.813703 6.851386 4.482815 4.583910 2.358329 3.012931 1.786424 0.000000 4.914112 4.864994 2.331110 3.841990 3.458612 3.519092 4.163310 2.690667 3.639427 2.138351 2.978209 3.830425 3.368577 1.081292 3.857070 2.135687 3.852875 3.365761 3.918905 4.403873 4.279209 2.631526 3.809943 4.865346 3.876186 0.000000 2.784889 2.860042 5.842238 5.086869 5.447705 6.536678 5.752559 4.748770 5.288989 3.419269 6.224373 5.636149 2.152911 3.857103 1.081311 3.403212 4.907889 2.153802 6.630607 4.924117 6.334171 6.132900 7.299233 6.517914 5.047303 4.938365 0.000000 5.625837 2.880057 4.725781 5.703377 5.121814 5.328528 4.932048 4.685108 5.542554 3.420192 5.142736 5.671389 3.863471 2.153113 3.404183 1.082009 4.869684 2.154561 5.184808 6.011961 6.406392 4.517993 6.061733 6.740833 5.290192 2.466399 4.299184 0.000000 3.562780 5.479719 4.582944 4.594805 2.130113 3.237055 2.153489 3.597473 2.830197 3.224398 5.798840 5.755147 3.149111 3.783889 3.684222 4.245272 1.078584 4.185448 3.156460 2.585175 3.759811 6.159463 6.592948 6.619422 5.950083 4.329281 4.173614 5.031149 0.000000 7.160115 7.546783 4.926443 6.489359 3.134399 2.099043 2.153576 5.141886 4.481868 5.269101 6.290509 7.180438 6.164925 4.897662 6.684167 5.515882 3.139718 6.378543 1.078755 5.187487 4.724849 6.497498 6.644343 8.009533 7.675869 4.476276 7.541351 5.619079 4.169381 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3841007 0.2699384 0.2174368 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= 500 RedAO= T EigKep= 1.31D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.65D-07 NBFU= 498 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27630444185 -1699.27630444 1 1.693960507904e+03 -7.500983526537e+03 2.358816128626e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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. 9256 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 90 IRICut= 225 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 3.49D-14 1.08D-09 XBig12= 2.06D+02 5.96D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.49D-14 1.08D-09 XBig12= 4.19D+01 1.14D+00. 90 vectors produced by pass 2 Test12= 3.49D-14 1.08D-09 XBig12= 3.22D-01 3.87D-02. 90 vectors produced by pass 3 Test12= 3.49D-14 1.08D-09 XBig12= 2.12D-03 3.75D-03. 90 vectors produced by pass 4 Test12= 3.49D-14 1.08D-09 XBig12= 6.41D-06 2.47D-04. 90 vectors produced by pass 5 Test12= 3.49D-14 1.08D-09 XBig12= 1.43D-08 1.10D-05. 45 vectors produced by pass 6 Test12= 3.49D-14 1.08D-09 XBig12= 2.48D-11 3.94D-07. 3 vectors produced by pass 7 Test12= 3.49D-14 1.08D-09 XBig12= 3.53D-14 1.48D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 588 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.831 27.794 237.640 9.536 -33.623 257.042 309.634 31.496 249.949 11.658 -42.911 283.596 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48892.300S Sun Jul 4 13:37:05 2021 -5.48271717e-02 -2.00999834e+00 -6.02496445e-01 2.89831068e+02 2.77936191e+01 2.37640031e+02 9.53610986e+00 -3.36232729e+01 2.57041864e+02 -9.6854 -0.0029 -0.0025 -0.0025 7.2985 14.8541 17.8477 36.3632 63.3412 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4852 36.2276 63.3159 74.5819 89.5114 97.8313 133.6158 167.4648 169.8208 174.9640 204.8618 257.8252 287.4623 316.4852 342.5950 365.0883 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-0.000002836 0.000030765 0.000006953 -0.000003604 0.000018558 -0.000007568 0.000027091 0.000010442 0.000000323 0.000006984 -0.000003310 -0.000021853 0.000001469 -0.000004160 0.000005913 0.000005276 0.000008397 -0.000007916 0.000006609 -0.000003698 -0.000011390 0.000013000 -0.000016581 -0.000010402 -0.000014772 -0.000011567 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H11Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF4/opt-b #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 azaconazole CONF4 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 35 35 16 16 14 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 5.6000000 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 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 519 A 500 A 500 806 519 77 77 1748.9628511701 30 30 30 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 -0.0375784914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379724 0.000000 4.593824 6.705026 0.000000 3.056435 6.816480 2.242344 0.000000 4.257793 6.528883 3.002707 3.683244 0.000000 5.547529 7.186804 3.156995 4.503131 1.363005 0.000000 5.493146 6.149742 4.755405 5.673232 2.193569 2.262442 0.000000 3.212842 6.100414 1.417153 1.414474 2.487981 3.246984 4.368638 0.000000 3.481122 6.814252 2.403589 2.380018 1.452255 2.465891 3.601432 1.537937 0.000000 2.779276 4.561318 2.435328 2.457499 2.933968 3.780750 4.150488 1.540932 2.558457 0.000000 5.015690 7.059183 1.447862 2.347472 4.405409 4.595270 6.138079 2.305670 3.598567 3.085192 0.000000 4.064494 7.003206 2.354925 1.443122 4.731920 5.307147 6.611637 2.275235 3.591454 3.005408 1.539743 0.000000 1.765260 4.010909 3.753640 3.051203 3.686290 4.777640 4.637757 2.597567 3.281337 1.400842 4.248606 3.741631 0.000000 4.047096 4.014581 2.744879 3.605311 3.419848 3.858549 4.082226 2.532263 3.508056 1.398494 3.347768 3.768728 2.387986 0.000000 2.680620 2.718327 4.866643 4.390626 4.654108 5.652272 5.050855 3.877948 4.539209 2.442742 5.293850 4.883150 1.392492 2.775801 0.000000 4.544125 2.729569 4.127367 4.798471 4.440834 4.885911 4.535707 3.834006 4.706686 2.443216 4.592945 4.905910 2.781481 1.390131 2.422593 0.000000 4.241368 5.864544 4.068671 4.559480 1.344980 2.210790 1.325555 3.369148 2.512524 3.227015 5.410754 5.633987 3.594799 3.568640 4.234270 4.209485 0.000000 3.982693 1.761334 4.993485 5.093055 4.954020 5.679376 4.990319 4.339210 5.108753 2.800016 5.414557 5.354649 2.391826 2.386983 1.388519 1.388237 4.493138 0.000000 6.103830 6.934218 4.231449 5.569369 2.094036 1.320583 1.362974 4.230995 3.492720 4.359462 5.645957 6.372305 5.192141 4.183036 5.793951 4.893429 2.098381 5.645885 0.000000 2.807922 6.831029 3.330393 2.582418 2.065738 3.306474 3.935885 2.158422 1.088102 2.868245 4.347943 3.980705 3.109860 4.036537 4.363871 5.074254 2.672282 5.187063 4.141281 0.000000 4.329281 7.857116 2.550533 2.642508 2.081639 2.642505 4.246405 2.146772 1.088304 3.479121 3.659921 3.747763 4.288319 4.349750 5.586192 5.632530 3.318904 6.134695 3.857131 1.774564 0.000000 5.408679 6.566883 2.091149 3.154361 4.930949 5.047643 6.383903 2.934281 4.335910 3.210906 1.091987 2.195628 4.360615 3.072309 5.167979 4.124749 5.777219 5.049525 5.929852 5.084753 4.557867 0.000000 5.932442 8.115498 2.055177 3.030170 4.972205 4.964467 6.768791 3.119160 4.157829 4.109976 1.089326 2.209271 5.290502 4.335302 6.372960 5.594327 6.109135 6.480528 6.099135 4.965714 3.937942 1.786427 0.000000 4.714235 8.019529 3.158958 2.054387 5.520677 6.065553 7.515936 3.163065 4.261822 4.051486 2.213074 1.088284 4.684451 4.854622 5.846732 5.987323 6.506075 6.395497 7.215152 4.576230 4.196093 2.932676 2.410179 0.000000 3.867716 6.347935 3.040835 2.084355 5.254008 5.919780 6.937966 2.783591 4.216836 2.946134 2.193821 1.092953 3.424838 3.618938 4.359028 4.518122 5.957855 4.813703 6.851386 4.482815 4.583910 2.358329 3.012931 1.786424 0.000000 4.914112 4.864994 2.331110 3.841990 3.458612 3.519092 4.163310 2.690667 3.639427 2.138351 2.978209 3.830425 3.368577 1.081292 3.857070 2.135687 3.852875 3.365761 3.918905 4.403873 4.279209 2.631526 3.809943 4.865346 3.876186 0.000000 2.784889 2.860042 5.842238 5.086869 5.447705 6.536678 5.752559 4.748770 5.288989 3.419269 6.224373 5.636149 2.152911 3.857103 1.081311 3.403212 4.907889 2.153802 6.630607 4.924117 6.334171 6.132900 7.299233 6.517914 5.047303 4.938365 0.000000 5.625837 2.880057 4.725781 5.703377 5.121814 5.328528 4.932048 4.685108 5.542554 3.420192 5.142736 5.671389 3.863471 2.153113 3.404183 1.082009 4.869684 2.154561 5.184808 6.011961 6.406392 4.517993 6.061733 6.740833 5.290192 2.466399 4.299184 0.000000 3.562780 5.479719 4.582944 4.594805 2.130113 3.237055 2.153489 3.597473 2.830197 3.224398 5.798840 5.755147 3.149111 3.783889 3.684222 4.245272 1.078584 4.185448 3.156460 2.585175 3.759811 6.159463 6.592948 6.619422 5.950083 4.329281 4.173614 5.031149 0.000000 7.160115 7.546783 4.926443 6.489359 3.134399 2.099043 2.153576 5.141886 4.481868 5.269101 6.290509 7.180438 6.164925 4.897662 6.684167 5.515882 3.139718 6.378543 1.078755 5.187487 4.724849 6.497498 6.644343 8.009533 7.675869 4.476276 7.541351 5.619079 4.169381 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3841007 0.2699384 0.2174368 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= 500 RedAO= T EigKep= 1.31D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.65D-07 NBFU= 498 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27630444175 -1699.27630444 1 1.693960507738e+03 -7.500983525139e+03 2.358816127393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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. PT527.900S Sun Jul 4 13:37:41 2021 GINC-BELVIS24 PAULAPLA 04-Jul-2021 0 Wavefunction azaconazole CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.2763044 RMSD=3.212e-09 Dipole=-0.5141974,-1.9258528,-0.6578695 Quadrupole=-3.1895353,-5.7852733,8.9748086,3.914062,0.5333931,3.948515 PG=C01 [X(C12H11Cl2N3O2)] 0 -0.1322109397 -1.7514802817 2.3084680484 0 4.4216217816 -0.712520062 -0.3607256262 0 -2.1645348777 -0.1910961014 -1.5044147668 0 -2.3046487729 -1.6877611583 0.1594574001 0 -1.497584173 1.8834197388 0.5614533869 0 -1.8717053114 2.7575260761 -0.4151502017 0 0.0173740866 3.4691764663 0.6064046969 0 -1.6722788751 -0.4766065246 -0.2065350308 0 -2.1680318554 0.610807232 0.7614582568 0 -0.1359924432 -0.5955164564 -0.219002689 0 -2.3591732847 -1.4588263624 -2.1761880612 0 -2.317290231 -2.4941626817 -1.0372701965 0 0.6162161446 -1.123918753 0.8380368461 0 0.5718783654 -0.0901307531 -1.3141229992 0 2.0075278962 -1.1689222826 0.8025231176 0 1.96024882 -0.1163779455 -1.37896036 0 -0.3669126404 2.320238961 1.1443277679 0 2.6616745166 -0.6620099992 -0.3124284003 0 -0.9374169785 3.6879005793 -0.3413463449 0 -1.9850334714 0.2925993435 1.7857727997 0 -3.2380065236 0.7425643194 0.6124587618 0 -1.5632951261 -1.6219756376 -2.9058422811 0 -3.3233268025 -1.4142462318 -2.6812136861 0 -3.1975365203 -3.1327769078 -0.9960459799 0 -1.4132679352 -3.1069229026 -1.0798791985 0 0.0159187305 0.337595602 -2.1370147593 0 2.5638335807 -1.5863942908 1.6304568845 0 2.4795172024 0.2820550241 -2.240560026 0 0.121198956 1.7833683392 1.9423637843 0 -0.9474553449 4.554199994 -0.9841032691 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H11Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF4/opt-b #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 azaconazole CONF4 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 35 35 16 16 14 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 5.6000000 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 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 519 A 500 A 500 806 519 77 77 1748.9628511701 30 30 30 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 -0.0375784914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379724 0.000000 4.593824 6.705026 0.000000 3.056435 6.816480 2.242344 0.000000 4.257793 6.528883 3.002707 3.683244 0.000000 5.547529 7.186804 3.156995 4.503131 1.363005 0.000000 5.493146 6.149742 4.755405 5.673232 2.193569 2.262442 0.000000 3.212842 6.100414 1.417153 1.414474 2.487981 3.246984 4.368638 0.000000 3.481122 6.814252 2.403589 2.380018 1.452255 2.465891 3.601432 1.537937 0.000000 2.779276 4.561318 2.435328 2.457499 2.933968 3.780750 4.150488 1.540932 2.558457 0.000000 5.015690 7.059183 1.447862 2.347472 4.405409 4.595270 6.138079 2.305670 3.598567 3.085192 0.000000 4.064494 7.003206 2.354925 1.443122 4.731920 5.307147 6.611637 2.275235 3.591454 3.005408 1.539743 0.000000 1.765260 4.010909 3.753640 3.051203 3.686290 4.777640 4.637757 2.597567 3.281337 1.400842 4.248606 3.741631 0.000000 4.047096 4.014581 2.744879 3.605311 3.419848 3.858549 4.082226 2.532263 3.508056 1.398494 3.347768 3.768728 2.387986 0.000000 2.680620 2.718327 4.866643 4.390626 4.654108 5.652272 5.050855 3.877948 4.539209 2.442742 5.293850 4.883150 1.392492 2.775801 0.000000 4.544125 2.729569 4.127367 4.798471 4.440834 4.885911 4.535707 3.834006 4.706686 2.443216 4.592945 4.905910 2.781481 1.390131 2.422593 0.000000 4.241368 5.864544 4.068671 4.559480 1.344980 2.210790 1.325555 3.369148 2.512524 3.227015 5.410754 5.633987 3.594799 3.568640 4.234270 4.209485 0.000000 3.982693 1.761334 4.993485 5.093055 4.954020 5.679376 4.990319 4.339210 5.108753 2.800016 5.414557 5.354649 2.391826 2.386983 1.388519 1.388237 4.493138 0.000000 6.103830 6.934218 4.231449 5.569369 2.094036 1.320583 1.362974 4.230995 3.492720 4.359462 5.645957 6.372305 5.192141 4.183036 5.793951 4.893429 2.098381 5.645885 0.000000 2.807922 6.831029 3.330393 2.582418 2.065738 3.306474 3.935885 2.158422 1.088102 2.868245 4.347943 3.980705 3.109860 4.036537 4.363871 5.074254 2.672282 5.187063 4.141281 0.000000 4.329281 7.857116 2.550533 2.642508 2.081639 2.642505 4.246405 2.146772 1.088304 3.479121 3.659921 3.747763 4.288319 4.349750 5.586192 5.632530 3.318904 6.134695 3.857131 1.774564 0.000000 5.408679 6.566883 2.091149 3.154361 4.930949 5.047643 6.383903 2.934281 4.335910 3.210906 1.091987 2.195628 4.360615 3.072309 5.167979 4.124749 5.777219 5.049525 5.929852 5.084753 4.557867 0.000000 5.932442 8.115498 2.055177 3.030170 4.972205 4.964467 6.768791 3.119160 4.157829 4.109976 1.089326 2.209271 5.290502 4.335302 6.372960 5.594327 6.109135 6.480528 6.099135 4.965714 3.937942 1.786427 0.000000 4.714235 8.019529 3.158958 2.054387 5.520677 6.065553 7.515936 3.163065 4.261822 4.051486 2.213074 1.088284 4.684451 4.854622 5.846732 5.987323 6.506075 6.395497 7.215152 4.576230 4.196093 2.932676 2.410179 0.000000 3.867716 6.347935 3.040835 2.084355 5.254008 5.919780 6.937966 2.783591 4.216836 2.946134 2.193821 1.092953 3.424838 3.618938 4.359028 4.518122 5.957855 4.813703 6.851386 4.482815 4.583910 2.358329 3.012931 1.786424 0.000000 4.914112 4.864994 2.331110 3.841990 3.458612 3.519092 4.163310 2.690667 3.639427 2.138351 2.978209 3.830425 3.368577 1.081292 3.857070 2.135687 3.852875 3.365761 3.918905 4.403873 4.279209 2.631526 3.809943 4.865346 3.876186 0.000000 2.784889 2.860042 5.842238 5.086869 5.447705 6.536678 5.752559 4.748770 5.288989 3.419269 6.224373 5.636149 2.152911 3.857103 1.081311 3.403212 4.907889 2.153802 6.630607 4.924117 6.334171 6.132900 7.299233 6.517914 5.047303 4.938365 0.000000 5.625837 2.880057 4.725781 5.703377 5.121814 5.328528 4.932048 4.685108 5.542554 3.420192 5.142736 5.671389 3.863471 2.153113 3.404183 1.082009 4.869684 2.154561 5.184808 6.011961 6.406392 4.517993 6.061733 6.740833 5.290192 2.466399 4.299184 0.000000 3.562780 5.479719 4.582944 4.594805 2.130113 3.237055 2.153489 3.597473 2.830197 3.224398 5.798840 5.755147 3.149111 3.783889 3.684222 4.245272 1.078584 4.185448 3.156460 2.585175 3.759811 6.159463 6.592948 6.619422 5.950083 4.329281 4.173614 5.031149 0.000000 7.160115 7.546783 4.926443 6.489359 3.134399 2.099043 2.153576 5.141886 4.481868 5.269101 6.290509 7.180438 6.164925 4.897662 6.684167 5.515882 3.139718 6.378543 1.078755 5.187487 4.724849 6.497498 6.644343 8.009533 7.675869 4.476276 7.541351 5.619079 4.169381 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3841007 0.2699384 0.2174368 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= 500 RedAO= T EigKep= 1.31D-06 NBF= 500 NBsUse= 498 1.00D-06 EigRej= 6.65D-07 NBFU= 498 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= 516 516 516 516 516 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27630444175 -1699.27630444 1 1.693960507738e+03 -7.500983525139e+03 2.358816127393e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774321002 LenY= 3774051122 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 5.0191 247.02 0.0015 0.000 76 78 -0.43477 77 78 -0.12684 77 79 0.52888 -1699.09185554 2 Singlet-A 5.5127 224.91 0.1079 0.000 76 78 -0.10350 76 79 0.30701 77 78 0.61199 77 79 0.11419 3 Singlet-A 5.6856 218.07 0.0034 0.000 73 78 -0.21457 75 78 0.65024 76 78 0.14328 4 Singlet-A 5.7945 213.97 0.0016 0.000 77 80 -0.16846 77 81 0.66481 5 Singlet-A 5.8061 213.54 0.0063 0.000 73 79 -0.17314 75 79 0.63628 76 79 0.20353 6 Singlet-A 5.8530 211.83 0.0308 0.000 73 78 -0.10900 74 78 0.64501 75 78 -0.13164 76 78 0.16581 77 79 0.12226 7 Singlet-A 5.9738 207.55 0.0320 0.000 73 78 0.63151 75 78 0.16914 76 78 0.11030 76 79 0.14571 8 Singlet-A 6.0070 206.40 0.0419 0.000 74 79 0.59231 75 79 -0.15533 76 79 0.27148 77 78 -0.13493 9 Singlet-A 6.0202 205.95 0.1678 0.000 74 78 -0.17315 76 78 0.23226 76 81 -0.14743 77 79 0.21766 77 80 0.52534 77 81 0.16081 10 Singlet-A 6.0429 205.17 0.0029 0.000 74 79 0.10483 76 80 -0.14582 76 81 0.63321 77 80 0.16927 PT24210.200S Sun Jul 4 14:02:59 2021 GINC-BELVIS24 PAULAPLA 04-Jul-2021 0 Electronic spectrum azaconazole CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.2763044 RMSD=4.263e-09 PG=C01 [X(C12H11Cl2N3O2)] 0 -0.1322109397 -1.7514802817 2.3084680484 0 4.4216217816 -0.712520062 -0.3607256262 0 -2.1645348777 -0.1910961014 -1.5044147668 0 -2.3046487729 -1.6877611583 0.1594574001 0 -1.497584173 1.8834197388 0.5614533869 0 -1.8717053114 2.7575260761 -0.4151502017 0 0.0173740866 3.4691764663 0.6064046969 0 -1.6722788751 -0.4766065246 -0.2065350308 0 -2.1680318554 0.610807232 0.7614582568 0 -0.1359924432 -0.5955164564 -0.219002689 0 -2.3591732847 -1.4588263624 -2.1761880612 0 -2.317290231 -2.4941626817 -1.0372701965 0 0.6162161446 -1.123918753 0.8380368461 0 0.5718783654 -0.0901307531 -1.3141229992 0 2.0075278962 -1.1689222826 0.8025231176 0 1.96024882 -0.1163779455 -1.37896036 0 -0.3669126404 2.320238961 1.1443277679 0 2.6616745166 -0.6620099992 -0.3124284003 0 -0.9374169785 3.6879005793 -0.3413463449 0 -1.9850334714 0.2925993435 1.7857727997 0 -3.2380065236 0.7425643194 0.6124587618 0 -1.5632951261 -1.6219756376 -2.9058422811 0 -3.3233268025 -1.4142462318 -2.6812136861 0 -3.1975365203 -3.1327769078 -0.9960459799 0 -1.4132679352 -3.1069229026 -1.0798791985 0 0.0159187305 0.337595602 -2.1370147593 0 2.5638335807 -1.5863942908 1.6304568845 0 2.4795172024 0.2820550241 -2.240560026 0 0.121198956 1.7833683392 1.9423637843 0 -0.9474553449 4.554199994 -0.9841032691 Gaussian 16 4-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 84 C1[X(C12H11Cl2N3O2)] 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF4/opt-b #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 azaconazole CONF4 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 35 35 16 16 14 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 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 5.6000000 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 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 970 A 856 A 856 1257 970 77 77 1748.9628511701 30 30 30 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 -0.0375784914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379724 0.000000 4.593824 6.705026 0.000000 3.056435 6.816480 2.242344 0.000000 4.257793 6.528883 3.002707 3.683244 0.000000 5.547529 7.186804 3.156995 4.503131 1.363005 0.000000 5.493146 6.149742 4.755405 5.673232 2.193569 2.262442 0.000000 3.212842 6.100414 1.417153 1.414474 2.487981 3.246984 4.368638 0.000000 3.481122 6.814252 2.403589 2.380018 1.452255 2.465891 3.601432 1.537937 0.000000 2.779276 4.561318 2.435328 2.457499 2.933968 3.780750 4.150488 1.540932 2.558457 0.000000 5.015690 7.059183 1.447862 2.347472 4.405409 4.595270 6.138079 2.305670 3.598567 3.085192 0.000000 4.064494 7.003206 2.354925 1.443122 4.731920 5.307147 6.611637 2.275235 3.591454 3.005408 1.539743 0.000000 1.765260 4.010909 3.753640 3.051203 3.686290 4.777640 4.637757 2.597567 3.281337 1.400842 4.248606 3.741631 0.000000 4.047096 4.014581 2.744879 3.605311 3.419848 3.858549 4.082226 2.532263 3.508056 1.398494 3.347768 3.768728 2.387986 0.000000 2.680620 2.718327 4.866643 4.390626 4.654108 5.652272 5.050855 3.877948 4.539209 2.442742 5.293850 4.883150 1.392492 2.775801 0.000000 4.544125 2.729569 4.127367 4.798471 4.440834 4.885911 4.535707 3.834006 4.706686 2.443216 4.592945 4.905910 2.781481 1.390131 2.422593 0.000000 4.241368 5.864544 4.068671 4.559480 1.344980 2.210790 1.325555 3.369148 2.512524 3.227015 5.410754 5.633987 3.594799 3.568640 4.234270 4.209485 0.000000 3.982693 1.761334 4.993485 5.093055 4.954020 5.679376 4.990319 4.339210 5.108753 2.800016 5.414557 5.354649 2.391826 2.386983 1.388519 1.388237 4.493138 0.000000 6.103830 6.934218 4.231449 5.569369 2.094036 1.320583 1.362974 4.230995 3.492720 4.359462 5.645957 6.372305 5.192141 4.183036 5.793951 4.893429 2.098381 5.645885 0.000000 2.807922 6.831029 3.330393 2.582418 2.065738 3.306474 3.935885 2.158422 1.088102 2.868245 4.347943 3.980705 3.109860 4.036537 4.363871 5.074254 2.672282 5.187063 4.141281 0.000000 4.329281 7.857116 2.550533 2.642508 2.081639 2.642505 4.246405 2.146772 1.088304 3.479121 3.659921 3.747763 4.288319 4.349750 5.586192 5.632530 3.318904 6.134695 3.857131 1.774564 0.000000 5.408679 6.566883 2.091149 3.154361 4.930949 5.047643 6.383903 2.934281 4.335910 3.210906 1.091987 2.195628 4.360615 3.072309 5.167979 4.124749 5.777219 5.049525 5.929852 5.084753 4.557867 0.000000 5.932442 8.115498 2.055177 3.030170 4.972205 4.964467 6.768791 3.119160 4.157829 4.109976 1.089326 2.209271 5.290502 4.335302 6.372960 5.594327 6.109135 6.480528 6.099135 4.965714 3.937942 1.786427 0.000000 4.714235 8.019529 3.158958 2.054387 5.520677 6.065553 7.515936 3.163065 4.261822 4.051486 2.213074 1.088284 4.684451 4.854622 5.846732 5.987323 6.506075 6.395497 7.215152 4.576230 4.196093 2.932676 2.410179 0.000000 3.867716 6.347935 3.040835 2.084355 5.254008 5.919780 6.937966 2.783591 4.216836 2.946134 2.193821 1.092953 3.424838 3.618938 4.359028 4.518122 5.957855 4.813703 6.851386 4.482815 4.583910 2.358329 3.012931 1.786424 0.000000 4.914112 4.864994 2.331110 3.841990 3.458612 3.519092 4.163310 2.690667 3.639427 2.138351 2.978209 3.830425 3.368577 1.081292 3.857070 2.135687 3.852875 3.365761 3.918905 4.403873 4.279209 2.631526 3.809943 4.865346 3.876186 0.000000 2.784889 2.860042 5.842238 5.086869 5.447705 6.536678 5.752559 4.748770 5.288989 3.419269 6.224373 5.636149 2.152911 3.857103 1.081311 3.403212 4.907889 2.153802 6.630607 4.924117 6.334171 6.132900 7.299233 6.517914 5.047303 4.938365 0.000000 5.625837 2.880057 4.725781 5.703377 5.121814 5.328528 4.932048 4.685108 5.542554 3.420192 5.142736 5.671389 3.863471 2.153113 3.404183 1.082009 4.869684 2.154561 5.184808 6.011961 6.406392 4.517993 6.061733 6.740833 5.290192 2.466399 4.299184 0.000000 3.562780 5.479719 4.582944 4.594805 2.130113 3.237055 2.153489 3.597473 2.830197 3.224398 5.798840 5.755147 3.149111 3.783889 3.684222 4.245272 1.078584 4.185448 3.156460 2.585175 3.759811 6.159463 6.592948 6.619422 5.950083 4.329281 4.173614 5.031149 0.000000 7.160115 7.546783 4.926443 6.489359 3.134399 2.099043 2.153576 5.141886 4.481868 5.269101 6.290509 7.180438 6.164925 4.897662 6.684167 5.515882 3.139718 6.378543 1.078755 5.187487 4.724849 6.497498 6.644343 8.009533 7.675869 4.476276 7.541351 5.619079 4.169381 0.000000 C12H11Cl2N3O2 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 0 289.0532999999998 AuxInfo=1/0/N:16,14,11,12,15,9,19,17,18,10,13,8,2,1,7,6,5,3,4/E:(3,4)(18,19)/CRV:1.3,2.3,5.3,7.3,8.3,9.3,10.3,11.3,15.2,16.2/rA:30ClClOONN2N2CCC3CCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s5;;s3s4;s5s8;s8;s3;s4s11;s1s10;s10;s13;s14;s5s7;s2s15s16;s6s7;s9;s9;s11;s11;s12;s12;s14;s15;s16;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3841007 0.2699384 0.2174368 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= 856 RedAO= T EigKep= 1.03D-06 NBF= 856 NBsUse= 853 1.00D-06 EigRej= 7.43D-07 NBFU= 853 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= 964 961 961 961 964 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27947419168 -1699.33976336773 -0.060289176045 -1699.33968970175 0.000073665973 -1699.34021718136 -0.000527479612 -1699.34025201841 -0.000034837046 -1699.34025590362 -0.000003885206 -1699.34025638791 -0.000000484295 -1699.34025642276 -0.000000034849 -1699.34025642799 -0.000000005225 -1699.34025642809 -0.000000000104 -1699.34025642812 -0.000000000030 -1699.34025642817 -0.000000000055 -1699.34025642804 0.000000000133 -1699.34025643 13 1.693659904365e+03 -7.501095649308e+03 2.359164902948e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772967578 LenY= 3772025708 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. PT26195S Sun Jul 4 14:30:21 2021 GINC-BELVIS24 PAULAPLA 04-Jul-2021 0 Single Point azaconazole CONF4water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.3402564 RMSD=2.252e-09 Dipole=-0.5371032,-1.8821572,-0.6306611 Quadrupole=-3.1497845,-5.6578763,8.8076608,3.7864048,0.4143504,3.8006257 PG=C01 [X(C12H11Cl2N3O2)] 0 -0.1322109397 -1.7514802817 2.3084680484 0 4.4216217816 -0.712520062 -0.3607256262 0 -2.1645348777 -0.1910961014 -1.5044147668 0 -2.3046487729 -1.6877611583 0.1594574001 0 -1.497584173 1.8834197388 0.5614533869 0 -1.8717053114 2.7575260761 -0.4151502017 0 0.0173740866 3.4691764663 0.6064046969 0 -1.6722788751 -0.4766065246 -0.2065350308 0 -2.1680318554 0.610807232 0.7614582568 0 -0.1359924432 -0.5955164564 -0.219002689 0 -2.3591732847 -1.4588263624 -2.1761880612 0 -2.317290231 -2.4941626817 -1.0372701965 0 0.6162161446 -1.123918753 0.8380368461 0 0.5718783654 -0.0901307531 -1.3141229992 0 2.0075278962 -1.1689222826 0.8025231176 0 1.96024882 -0.1163779455 -1.37896036 0 -0.3669126404 2.320238961 1.1443277679 0 2.6616745166 -0.6620099992 -0.3124284003 0 -0.9374169785 3.6879005793 -0.3413463449 0 -1.9850334714 0.2925993435 1.7857727997 0 -3.2380065236 0.7425643194 0.6124587618 0 -1.5632951261 -1.6219756376 -2.9058422811 0 -3.3233268025 -1.4142462318 -2.6812136861 0 -3.1975365203 -3.1327769078 -0.9960459799 0 -1.4132679352 -3.1069229026 -1.0798791985 0 0.0159187305 0.337595602 -2.1370147593 0 2.5638335807 -1.5863942908 1.6304568845 0 2.4795172024 0.2820550241 -2.240560026 0 0.121198956 1.7833683392 1.9423637843 0 -0.9474553449 4.554199994 -0.9841032691