Gaussian 16 GINC-BELVIS25 PAULAPLA Optimization azaconazole CONF7 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-2499929/Gau-18779.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2499929/" chk=/home/paulapla/almacen/ADAMA/censo_results/azaconazole/water/CONF7/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 CONF7 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 1.7326 1.7275 1.4043 1.4226 1.3971 1.4194 1.3374 1.4381 1.3338 1.307 1.31 1.3468 1.535 1.5262 1.0882 1.0881 1.3948 1.3916 1.5121 1.0892 1.0939 1.0886 1.0953 1.3868 1.3848 1.08 1.3835 1.081 1.3829 1.0808 1.0782 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 30 109.3134 107.365 122.3773 109.6395 127.3018 102.2373 101.8724 106.8542 109.0413 109.7879 109.1709 111.8437 110.0569 110.9129 108.9085 108.4656 109.9053 111.097 107.4561 122.8267 120.0213 117.1354 102.6415 109.484 110.3375 113.2852 112.091 108.8525 102.0724 108.8153 111.2145 113.6614 112.0336 108.881 122.0269 116.095 121.8773 122.2092 119.6231 118.1676 118.9842 120.2212 120.7946 118.8422 120.0838 121.074 110.6465 122.9672 126.3672 119.1228 119.9271 120.9499 115.5923 121.3945 123.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -1.4405 -119.3156 120.0374 -18.786 -139.3893 100.8296 22.9494 140.7395 -97.2185 -33.6918 -154.1194 85.9479 172.0563 0.8818 -87.1132 33.9617 150.6208 82.4204 -156.5046 -39.8455 -1.1935 -179.6964 -171.8186 9.6784 -0.3225 179.0005 0.9112 179.3514 -0.358 -179.6689 60.3733 -60.1121 -178.9058 -56.0322 -176.5176 64.6887 -179.1449 60.3698 -58.4239 -167.642 13.8853 -49.2052 132.3221 72.3273 -106.1454 0.6682 -178.992 179.1823 -0.4779 179.0228 -1.079 0.4649 -179.6369 31.4446 148.4322 -87.6176 149.3923 -93.6201 30.3301 -86.9431 30.0445 153.9947 -179.4944 0.4789 0.1848 -179.8419 -0.1574 179.8156 179.943 -0.084 179.9637 0.1447 -0.0094 -179.8284 -179.9762 -0.1586 0.0511 179.8686 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1724.2261743583 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= 2.69D-06 NBF= 500 NBsUse= 497 1.00D-06 EigRej= 8.51D-07 NBFU= 497 Berny optimization. local minimum Step number 15 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00266 0.00365 0.00445 0.00762 0.00900 0.01552 0.01876 0.02212 0.02247 0.02266 0.02283 0.02302 0.02304 0.02312 0.02647 0.02664 0.03625 0.04340 0.04740 0.05240 0.05257 0.05478 0.05659 0.05827 0.06023 0.06837 0.09078 0.09500 0.09665 0.10820 0.11002 0.11240 0.12236 0.13006 0.15809 0.15951 0.15995 0.16001 0.16024 0.16200 0.19237 0.21925 0.22169 0.22421 0.24042 0.24193 0.24438 0.24800 0.24999 0.25240 0.26810 0.27719 0.29717 0.30889 0.31993 0.32918 0.34205 0.34538 0.34920 0.34961 0.34986 0.35120 0.35876 0.35907 0.36012 0.36174 0.36265 0.37368 0.38357 0.39124 0.41030 0.41648 0.42911 0.44151 0.45811 0.47944 0.48449 0.49226 0.50825 0.52658 0.53865 0.57712 0.61440 0.64217 -4.80837292e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.33963 3.32870 2.69164 2.72881 2.68520 2.72361 2.57655 2.74420 2.54112 2.49530 2.50653 2.57637 2.91598 2.90088 2.05600 2.05475 2.64949 2.64299 2.86150 2.05846 2.06717 2.05708 2.06793 2.63186 2.62776 2.04211 2.62354 2.04325 2.62303 2.04486 2.03640 2.03862 1.89722 1.87391 2.13144 1.91002 2.23080 1.79100 1.79097 1.85940 1.90302 1.91303 1.90150 1.95165 1.93329 1.94072 1.89208 1.89411 1.90369 1.92720 1.90543 2.15685 2.08345 2.04278 1.78373 1.88956 1.91556 1.98822 1.95504 1.92503 1.77707 1.88484 1.92176 1.99250 1.95276 1.92764 2.13788 2.01653 2.12877 2.13527 2.07134 2.07656 2.07158 2.10223 2.10937 2.06857 2.10432 2.11030 1.92754 2.14251 2.21302 2.07455 2.08934 2.11930 2.00508 2.12491 2.15313 0.07935 -1.97028 2.19395 -0.43390 -2.53771 1.64342 0.33610 2.38674 -1.75364 -0.59202 -2.69527 1.48189 3.00880 0.01405 -1.60640 0.48621 2.55375 1.35963 -2.83094 -0.76341 -0.01874 3.13818 -3.00282 0.15410 -0.00523 3.12508 0.01438 3.13987 -0.00550 -3.13561 0.98574 -1.09997 3.08937 -1.03708 -3.12278 1.06656 3.09233 1.00663 -1.08723 -2.96071 0.19700 -0.90277 2.25494 1.22184 -1.90363 0.00352 -3.14116 3.12934 -0.01534 3.13818 -0.00876 0.01166 -3.13527 0.61447 2.64062 -1.43723 2.64827 -1.60876 0.59657 -1.43477 0.59138 2.79671 -3.13616 0.00633 0.00832 -3.13238 -0.00105 3.13818 -3.13729 0.00194 -3.13903 0.00306 0.00166 -3.13943 3.13549 -0.00661 -0.00372 3.13736 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 0.00003 -0.00001 0.00004 0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00000 0.00000 -0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00004 -0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 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0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 0.00006 -0.00000 0.00002 -0.00003 -0.00003 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00004 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00008 0.00004 0.00001 -0.00009 -0.00008 -0.00008 -0.00009 -0.00013 0.00004 0.00002 0.00004 0.00008 0.00006 0.00008 0.00008 0.00002 0.00004 -0.00002 0.00014 0.00001 0.00001 0.00007 -0.00010 0.00003 -0.00008 -0.00007 -0.00008 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00003 0.00012 0.00004 0.00013 0.00003 0.00012 0.00004 0.00010 -0.00005 0.00001 -0.00008 -0.00007 0.00000 0.00001 0.00006 0.00006 0.00005 0.00006 0.00005 0.00004 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00004 0.00003 0.00001 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00003 0.00004 0.00001 0.00000 0.00000 0.00000 -0.00004 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00006 0.00001 0.00001 -0.00005 0.00002 0.00001 0.00001 -0.00003 0.00001 -0.00003 0.00001 -0.00000 -0.00001 -0.00003 0.00000 0.00000 0.00005 -0.00002 -0.00001 -0.00004 0.00001 0.00001 0.00004 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00013 -0.00013 -0.00011 -0.00000 -0.00004 -0.00004 0.00022 0.00021 0.00016 -0.00023 -0.00025 -0.00024 -0.00003 -0.00002 0.00011 0.00008 0.00007 0.00009 0.00007 0.00005 0.00002 0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00006 0.00004 0.00003 0.00007 0.00001 0.00009 0.00001 0.00008 -0.00000 0.00007 0.00003 0.00009 -0.00004 0.00002 -0.00007 -0.00005 0.00000 0.00002 0.00013 0.00014 0.00015 0.00014 0.00015 0.00015 0.00015 0.00016 0.00016 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00001 0.00001 -0.00001 3.33964 3.32869 2.69162 2.72885 2.68523 2.72362 2.57657 2.74418 2.54112 2.49529 2.50653 2.57637 2.91596 2.90092 2.05601 2.05476 2.64949 2.64299 2.86146 2.05845 2.06718 2.05708 2.06794 2.63186 2.62776 2.04211 2.62354 2.04325 2.62304 2.04487 2.03641 2.03862 1.89723 1.87387 2.13146 1.91000 2.23079 1.79101 1.79096 1.85936 1.90302 1.91310 1.90152 1.95165 1.93324 1.94074 1.89210 1.89412 1.90366 1.92721 1.90540 2.15686 2.08345 2.04277 1.78370 1.88956 1.91556 1.98827 1.95502 1.92502 1.77704 1.88486 1.92177 1.99254 1.95276 1.92762 2.13789 2.01653 2.12877 2.13528 2.07135 2.07655 2.07160 2.10222 2.10937 2.06857 2.10431 2.11030 1.92756 2.14249 2.21302 2.07455 2.08935 2.11929 2.00508 2.12492 2.15313 0.07922 -1.97041 2.19383 -0.43390 -2.53775 1.64339 0.33633 2.38695 -1.75348 -0.59224 -2.69552 1.48164 3.00877 0.01403 -1.60630 0.48629 2.55381 1.35972 -2.83087 -0.76335 -0.01872 3.13818 -3.00279 0.15411 -0.00522 3.12509 0.01436 3.13988 -0.00550 -3.13560 0.98572 -1.09999 3.08939 -1.03705 -3.12276 1.06662 3.09236 1.00665 -1.08715 -2.96070 0.19709 -0.90276 2.25503 1.22184 -1.90356 0.00355 -3.14107 3.12930 -0.01532 3.13811 -0.00881 0.01166 -3.13525 0.61460 2.64076 -1.43709 2.64841 -1.60862 0.59672 -1.43462 0.59154 2.79687 -3.13613 0.00636 0.00829 -3.13240 -0.00106 3.13818 -3.13731 0.00193 -3.13904 0.00308 0.00165 -3.13942 3.13552 -0.00660 -0.00371 3.13735 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000701 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.890691e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.7673 1.7615 1.4244 1.444 1.4209 1.4413 1.3635 1.4522 1.3447 1.3205 1.3264 1.3634 1.5431 1.5351 1.088 1.0873 1.402 1.3986 1.5142 1.0893 1.0939 1.0886 1.0943 1.3927 1.3905 1.0806 1.3883 1.0812 1.388 1.0821 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 108.7025 107.367 122.1224 109.4361 127.8155 102.6167 102.6149 106.5361 109.0351 109.6087 108.9481 111.821 110.7692 111.1951 108.4083 108.5244 109.0736 110.4202 109.1731 123.5784 119.3728 117.0427 102.2003 108.2637 109.7533 113.9166 112.0155 110.2961 101.8188 107.9935 110.1089 114.1618 111.885 110.4458 122.4916 115.5388 121.9694 122.3422 118.679 118.9782 118.6931 120.4488 120.8581 118.5201 120.5686 120.9111 110.4399 122.7566 126.7968 118.8627 119.7104 121.4269 114.8825 121.7486 123.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4.5466 -112.8887 125.7038 -24.8605 -145.3999 94.1612 19.2574 136.7503 -100.4763 -33.9201 -154.4274 84.9059 172.3913 0.8048 -92.0401 27.8576 146.3188 77.9011 -162.2012 -43.7399 -1.0737 179.8044 -172.049 8.8291 -0.2996 179.0541 0.8237 179.9015 -0.3152 -179.6572 56.4785 -63.0234 177.0077 -59.4201 -178.922 61.1091 177.1773 57.6754 -62.2935 -169.6361 11.2875 -51.7248 129.1988 70.0062 -109.0702 0.2016 -179.9753 179.2979 -0.8789 179.8043 -0.5017 0.6682 -179.6377 35.2067 151.2965 -82.3474 151.7348 -92.1754 34.1807 -82.2062 33.8835 160.2396 -179.6888 0.3626 0.4765 -179.4721 -0.06 179.8043 -179.7532 0.1111 -179.8533 0.1756 0.0951 -179.8761 179.6506 -0.3786 -0.2133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0359984498 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 5.324224 0.000000 4.517465 6.637662 0.000000 2.963570 6.717422 2.249787 0.000000 4.413918 8.137068 2.843568 2.801879 0.000000 5.670252 8.903580 3.038695 3.736230 1.337443 0.000000 5.889339 10.162790 4.421297 4.000118 2.174258 2.245638 0.000000 3.146544 6.047044 1.404280 1.397095 2.449510 3.235803 4.257423 0.000000 3.395984 6.721593 2.394709 2.390915 1.438085 2.432433 3.563920 1.534973 0.000000 2.740543 4.521329 2.398391 2.422342 3.784800 4.586010 5.718421 1.526167 2.508417 0.000000 5.094009 7.560105 1.422568 2.280099 3.400812 3.510169 4.327144 2.305886 3.385040 3.393179 0.000000 4.160949 7.220438 2.291664 1.419364 3.699111 4.272036 4.529885 2.269393 3.518988 3.166919 1.512115 0.000000 1.732593 3.974677 3.708154 2.986839 4.523535 5.550722 6.367758 2.565669 3.211793 1.394817 4.540774 3.929371 0.000000 4.002727 3.978604 2.717500 3.571735 4.706225 5.220506 6.695342 2.528014 3.471753 1.391585 3.796992 3.936891 2.377517 0.000000 2.653061 2.687821 4.818638 4.317410 5.836994 6.810937 7.738162 3.844559 4.465020 2.431389 5.686232 5.103330 1.386771 2.762554 0.000000 4.497400 2.698181 4.095462 4.745756 5.980716 6.540343 8.012174 3.819218 4.657526 2.430768 5.103959 5.108976 2.766780 1.384835 2.407108 0.000000 4.600555 8.982561 3.766877 3.015705 1.333806 2.183329 1.310020 3.253979 2.484341 4.619637 3.910992 3.872920 5.137430 5.714236 6.501534 6.971039 0.000000 3.949649 1.727477 4.957598 5.031142 6.447007 7.223656 8.455782 4.319585 5.049627 2.793877 5.905453 5.587947 2.386718 2.382812 1.383460 1.382885 7.294077 0.000000 6.364174 10.044865 3.977373 4.280279 2.058681 1.307042 1.346766 4.160682 3.444674 5.619005 4.039681 4.678740 6.498619 6.362484 7.823184 7.707992 2.062977 8.341340 0.000000 4.071955 6.560235 2.653686 3.327669 2.065546 2.586762 4.219008 2.162796 1.088188 2.747931 3.896417 4.310980 3.558578 3.334378 4.610388 4.437248 3.308140 4.964285 3.802486 0.000000 2.714258 6.581914 3.342871 2.704964 2.059960 3.258451 3.927419 2.177759 1.088147 2.750356 4.244825 4.048942 2.951700 3.897155 4.166013 4.889766 2.687553 4.985034 4.097115 1.754600 0.000000 5.889956 7.686908 2.060002 3.214526 4.420172 4.366615 5.299795 3.152861 4.330248 3.934698 1.089176 2.185156 5.129995 4.001771 6.117301 5.194958 4.978450 6.129743 4.895909 4.696024 5.216420 0.000000 5.690589 8.551233 2.074159 2.781002 3.133623 2.978475 3.583233 2.908527 3.574773 4.231211 1.093945 2.174260 5.349198 4.719595 6.577823 6.069674 3.475523 6.868922 3.228922 4.105332 4.469867 1.775681 0.000000 4.690650 8.173669 3.223119 2.048485 4.081132 4.631641 4.380985 3.177579 4.199231 4.169549 2.189243 1.088597 4.779468 5.016757 5.973407 6.166840 3.906650 6.565900 4.740700 5.092152 4.642089 2.789872 2.417317 0.000000 4.217598 6.641524 2.798677 2.083086 4.636603 5.237412 5.613382 2.759149 4.202673 3.134953 2.174555 1.095255 3.772548 3.715055 4.736728 4.690670 4.888188 5.117518 5.739930 4.905659 4.651901 2.411952 3.059005 1.776594 0.000000 4.878979 4.818524 2.334683 3.843191 4.672848 4.911455 6.586984 2.716170 3.641641 2.142147 3.421679 3.960915 3.363762 1.080036 3.842411 2.120451 5.770389 3.353097 6.065393 3.378015 4.317224 3.451679 4.289875 5.041391 3.834561 0.000000 2.763873 2.837630 5.791107 5.004817 6.543699 7.613093 8.356052 4.709612 5.208093 3.406397 6.592279 5.855053 2.144935 3.843517 1.080982 3.388759 7.078211 2.147965 8.565926 5.416030 4.722633 7.065661 7.455363 6.625307 5.471825 4.923391 0.000000 5.578091 2.860215 4.692418 5.650369 6.767418 7.174232 8.800168 4.669509 5.497184 3.403375 5.676442 5.860285 3.847479 2.141555 3.390481 1.080755 7.830228 2.150167 8.373872 5.149191 5.826539 5.594166 6.639258 6.930201 5.397558 2.436473 4.287825 0.000000 4.008695 8.823429 4.272578 2.938621 2.122862 3.209468 2.133915 3.458634 2.807490 4.646599 4.379843 3.959096 4.879603 5.894640 6.222758 7.055838 1.078163 7.180728 3.120235 3.765779 2.625254 5.464553 4.110433 3.903656 4.879513 6.132476 6.659147 7.999759 0.000000 7.429091 10.935509 4.684681 5.227290 3.097806 2.083542 2.135538 5.082205 4.432879 6.534287 4.635193 5.445150 7.493663 7.157850 8.800979 8.512108 3.104652 9.239304 1.078779 4.661513 5.137499 5.343319 3.701787 5.447836 6.497042 6.738660 9.580007 9.099078 4.132879 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7478556 0.1738149 0.1622613 0 0 0 0 0 0 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 5.379564 0.000000 4.602682 6.679301 0.000000 3.070878 6.776350 2.280346 0.000000 4.512280 8.231854 2.836700 2.861163 0.000000 5.785149 8.970631 3.105463 3.888669 1.363453 0.000000 6.101029 10.290798 4.371819 4.081273 2.193927 2.262140 0.000000 3.207392 6.097556 1.424354 1.420948 2.471874 3.316922 4.289408 0.000000 3.417673 6.809551 2.417337 2.413318 1.452167 2.464427 3.600795 1.543072 0.000000 2.784051 4.563201 2.419257 2.448909 3.821007 4.642337 5.776277 1.535079 2.533271 0.000000 5.222878 7.688120 1.444027 2.294380 3.303954 3.524476 4.133611 2.330889 3.356464 3.470260 0.000000 4.338592 7.330334 2.302676 1.441272 3.697828 4.380693 4.490297 2.306287 3.532651 3.240501 1.514238 0.000000 1.767257 4.011721 3.744867 3.042009 4.585813 5.618680 6.493535 2.589003 3.234202 1.402048 4.641233 4.050056 0.000000 4.051039 4.015910 2.713569 3.579993 4.733694 5.253786 6.710072 2.533519 3.518458 1.398610 3.863398 3.971759 2.388499 0.000000 2.680504 2.718665 4.851140 4.367036 5.908157 6.872268 7.870626 3.870985 4.505817 2.444002 5.794887 5.219654 1.392720 2.776135 0.000000 4.545688 2.730026 4.096527 4.763356 6.023494 6.570999 8.051008 3.833624 4.715313 2.443483 5.184635 5.159724 2.780983 1.390549 2.421504 0.000000 4.780876 9.119933 3.698916 3.030990 1.344703 2.210747 1.326396 3.254561 2.512279 4.665001 3.694529 3.777964 5.248530 5.733662 6.627354 7.021607 0.000000 3.983556 1.761472 4.969672 5.059465 6.503380 7.263408 8.541893 4.336122 5.099234 2.801775 6.000037 5.668758 2.392436 2.388195 1.388318 1.388050 7.385110 0.000000 6.545915 10.140270 4.000904 4.435721 2.095019 1.320454 1.363355 4.238161 3.491495 5.688905 3.977256 4.755004 6.608088 6.390428 7.927260 7.742226 2.099509 8.406106 0.000000 4.034189 6.610772 2.683038 3.346119 2.071317 2.577855 4.243781 2.159172 1.087988 2.739914 3.892163 4.330869 3.526224 3.369726 4.598438 4.475739 3.338849 4.976470 3.817005 0.000000 2.708842 6.729924 3.359975 2.684018 2.072290 3.277383 3.978788 2.175810 1.087328 2.797055 4.196616 4.035585 2.998267 3.982103 4.248902 5.000092 2.735727 5.088883 4.142538 1.772864 0.000000 6.070708 7.886999 2.063412 3.243967 4.302980 4.321479 5.036326 3.196064 4.313397 4.058776 1.089289 2.194734 5.287876 4.118419 6.293741 5.335814 4.733718 6.293289 4.748617 4.701797 5.195133 0.000000 5.726493 8.629869 2.085559 2.748948 2.919817 2.922247 3.257431 2.869961 3.445351 4.243053 1.093899 2.175173 5.371882 4.746933 6.615716 6.111880 3.112877 6.908928 3.084087 4.014157 4.302206 1.791595 0.000000 4.848971 8.272281 3.250800 2.057068 4.081558 4.769006 4.350973 3.208041 4.200222 4.228418 2.197103 1.088560 4.881836 5.046410 6.074195 6.210345 3.794789 6.634847 4.855435 5.105014 4.595167 2.796392 2.441061 0.000000 4.429734 6.748848 2.757236 2.087880 4.629623 5.313867 5.578480 2.769947 4.210333 3.196069 2.173869 1.094299 3.909485 3.716491 4.869898 4.716789 4.814579 5.196447 5.792431 4.907339 4.655897 2.436584 3.071968 1.792954 0.000000 4.919445 4.864595 2.293991 3.819320 4.665307 4.917913 6.533212 2.698453 3.674759 2.138813 3.444497 3.938528 3.369312 1.080637 3.856760 2.134813 5.728000 3.365578 6.042273 3.427254 4.383418 3.512415 4.298779 5.022831 3.761392 0.000000 2.782583 2.859977 5.829658 5.064578 6.626831 7.682039 8.524212 4.740522 5.247637 3.420411 6.707563 5.987776 2.152904 3.857369 1.081239 3.402074 7.235668 2.153225 8.691582 5.395846 4.801701 7.251267 7.495128 6.743929 5.631991 4.937997 0.000000 5.627559 2.880454 4.690574 5.663688 6.808166 7.198324 8.817763 4.686433 5.564340 3.420151 5.753532 5.895548 3.863069 2.152917 3.403269 1.082096 7.867730 2.154251 8.389751 5.208792 5.948404 5.728342 6.693039 6.961239 5.396807 2.464451 4.298225 0.000000 4.217690 8.994611 4.162969 2.857757 2.130164 3.236706 2.152415 3.420102 2.832761 4.683935 4.097399 3.763821 5.007105 5.910447 6.377921 7.117667 1.077619 7.296200 3.156265 3.810181 2.693128 5.168878 3.684610 3.651429 4.731403 6.077375 6.858788 8.047369 0.000000 7.612012 11.011734 4.732131 5.407154 3.135437 2.099169 2.154140 5.173019 4.480314 6.606337 4.621050 5.560738 7.600010 7.182597 8.895683 8.534676 3.140964 9.290890 1.078792 4.671944 5.178767 5.226459 3.652269 5.619090 6.579861 6.716337 9.694895 9.100038 4.169131 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7336550 0.1695814 0.1584184 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= 511 511 511 511 511 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 1703.9555460152 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 -0.0354871893 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 1705.7148199115 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 -0.0358565152 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 1706.4846348904 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 -0.0359676856 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 1705.7741487308 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 -0.0360225180 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 1706.5623879897 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 -0.0359930894 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 1706.9133812411 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 -0.0360173608 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 1706.9394415048 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 -0.0360533289 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 1706.6717736897 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 -0.0360786799 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 1706.5825472768 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 -0.0361072347 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 1706.6456903106 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 -0.0361316142 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 1706.7438840587 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 -0.0361408860 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 1706.8262914079 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 -0.0361428356 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 1706.8796240477 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 -0.0361563663 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 1706.8439215202 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 -0.0361510636 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= 2.84D-06 NBF= 500 NBsUse= 497 1.00D-06 EigRej= 8.82D-07 NBFU= 497 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= 511 511 511 511 511 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1698.88013684283 -1699.03725053550 -0.157113692672 -1699.24681338313 -0.209562847634 -1699.26216136010 -0.015347976965 -1699.27112952128 -0.008968161186 -1699.27148944187 -0.000359920592 -1699.27152536107 -0.000035919198 -1699.27152775443 -0.000002393358 -1699.27152800927 -0.000000254839 -1699.27152803552 -0.000000026251 -1699.27152803868 -0.000000003163 -1699.27152803881 -0.000000000130 -1699.27152803893 -0.000000000118 -1699.27152803904 -0.000000000110 -1699.27152803876 0.000000000276 -1699.27152804 15 1.694624791645e+03 -7.451936173202e+03 2.333844877676e+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. 1.06209956e+00 -5.77600658e-01 7.53623268e-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 -0.002199659 0.000698807 0.015854879 0.013320724 -0.007407986 -0.002378069 0.001466502 0.005985087 -0.013601733 -0.004695798 -0.001889794 0.013676291 0.009502193 -0.005220647 0.005418672 0.003203968 0.006817297 -0.016501271 -0.013056087 0.002890598 0.006995441 0.013675877 0.004072570 0.001223843 0.008506582 0.002349585 0.002236831 -0.000087029 0.000037870 -0.001021536 -0.011909607 -0.003535943 -0.003206846 -0.009391497 -0.009332895 -0.003167190 0.002443614 -0.000472736 -0.005741617 -0.001463542 0.001274851 -0.004756364 0.002922769 -0.002122971 0.003625053 0.000415395 0.000111570 -0.005088055 0.005072700 -0.007848098 0.013699100 -0.006673485 0.003698524 0.001530956 -0.013342038 0.010161340 -0.007319693 -0.000745145 -0.001106285 -0.002043565 -0.001085101 -0.001475488 0.000373941 0.001147475 -0.000578962 -0.001076414 0.000760345 0.001656643 0.001505630 -0.000106011 0.000899214 0.000996738 0.002282217 0.000630552 -0.000196388 -0.001622003 0.000818219 0.000502062 0.000264726 -0.000285252 0.000242518 0.000936717 -0.000448902 -0.000784802 0.000719520 -0.000633722 -0.000711283 -0.000264322 0.000256952 -0.000287130 0.016501271 0.005862916 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1699.27608637412 -1699.27608734285 -0.000000968721 -1699.27608734425 -0.000000001406 -1699.27608735575 -0.000000011498 -1699.27608735614 -0.000000000396 -1699.27608735620 -0.000000000060 -1699.27608735622 -0.000000000016 -1699.27608735625 -0.000000000026 -1699.27608736 8 1.693969389749e+03 -7.416709090407e+03 2.316650552921e+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) PT70002.700S Sun Jul 4 16:15:58 2021 8.81166376e-01 -5.97512003e-01 8.54638284e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1699.2760874 3.149E-9 5.996E-6 -1.9913533,-4.0798019,6.0711553,12.7240429,6.354618,1.1999524 C01[X(C12H11Cl2N3O2)] 0.1372107 -1.22507 -0.5867352 0.000002432 0.000007526 0.000001226 -0.000002582 0.000006522 0.000006316 0.000003526 -0.000003936 0.000009122 -0.000012410 0.000000628 0.000006069 0.000015538 -0.000007175 -0.000011559 -0.000003139 0.000002169 -0.000008097 -0.000007621 0.000001784 -0.000002330 0.000003806 0.000015782 -0.000016457 -0.000008917 -0.000005086 -0.000000017 0.000011826 -0.000003503 0.000002547 -0.000005183 -0.000014219 0.000003654 0.000000671 0.000006396 0.000000559 0.000002514 0.000000856 0.000008016 -0.000000660 0.000000793 0.000002611 -0.000003004 0.000009831 -0.000004452 -0.000003205 0.000002180 0.000002650 -0.000004500 0.000003050 0.000003029 0.000014205 -0.000005442 0.000005443 -0.000008304 -0.000002094 -0.000009653 0.000001292 -0.000000393 -0.000005553 -0.000000127 0.000004011 -0.000002802 -0.000000776 -0.000003236 0.000002435 -0.000002665 -0.000003889 0.000001831 0.000002400 -0.000005194 0.000003355 0.000003064 -0.000004931 0.000004275 0.000001417 -0.000004941 0.000000662 0.000002854 0.000006394 0.000006193 0.000000974 -0.000002604 0.000001977 0.000000736 0.000002776 -0.000003680 -0.000004160 -0.000004053 -0.000007371 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-BELVIS25 PAULAPLA Optimization azaconazole CONF7 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 CONF7 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/CONF7/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 1.7673 1.7615 1.4244 1.444 1.4209 1.4413 1.3635 1.4522 1.3447 1.3205 1.3264 1.3634 1.5431 1.5351 1.088 1.0873 1.402 1.3986 1.5142 1.0893 1.0939 1.0886 1.0943 1.3927 1.3905 1.0806 1.3883 1.0812 1.388 1.0821 1.0776 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 30 108.7025 107.367 122.1224 109.4361 127.8155 102.6167 102.6149 106.5361 109.0351 109.6087 108.9481 111.821 110.7692 111.1951 108.4083 108.5244 109.0736 110.4202 109.1731 123.5784 119.3728 117.0427 102.2003 108.2637 109.7533 113.9166 112.0155 110.2961 101.8188 107.9935 110.1089 114.1618 111.885 110.4458 122.4916 115.5388 121.9694 122.3422 118.679 118.9782 118.6931 120.4488 120.8581 118.5201 120.5686 120.9111 110.4399 122.7566 126.7968 118.8627 119.7104 121.4269 114.8825 121.7486 123.3655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 4.5466 -112.8887 125.7038 -24.8605 -145.3999 94.1612 19.2574 136.7503 -100.4763 -33.9201 -154.4274 84.9059 172.3913 0.8048 -92.0401 27.8576 146.3188 77.9011 -162.2012 -43.7399 -1.0737 179.8044 -172.049 8.8291 -0.2996 179.0541 0.8237 179.9015 -0.3152 -179.6572 56.4785 -63.0234 177.0077 -59.4201 -178.922 61.1091 177.1773 57.6754 -62.2935 -169.6361 11.2875 -51.7248 129.1988 70.0062 -109.0702 0.2016 -179.9753 179.2979 -0.8789 179.8043 -0.5017 0.6682 -179.6377 35.2067 151.2965 -82.3474 151.7348 -92.1754 34.1807 -82.2062 33.8835 160.2396 -179.6888 0.3626 0.4765 -179.4721 -0.06 179.8043 -179.7532 0.1111 -179.8533 0.1756 0.0951 -179.8761 179.6506 -0.3786 -0.2133 179.7576 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00244 0.00390 0.00471 0.00532 0.00655 0.00935 0.01195 0.01682 0.01773 0.02034 0.02369 0.02418 0.02494 0.02719 0.03001 0.03677 0.03717 0.04209 0.04215 0.04360 0.04689 0.05229 0.05646 0.05836 0.05959 0.07298 0.08294 0.08764 0.08826 0.09209 0.09710 0.10323 0.11057 0.11125 0.11211 0.11610 0.11754 0.11970 0.12260 0.14904 0.15392 0.15663 0.17538 0.18274 0.19296 0.20074 0.20998 0.21570 0.22174 0.22502 0.23803 0.24611 0.25188 0.25265 0.25837 0.26093 0.28258 0.29434 0.30248 0.32433 0.33093 0.34051 0.34341 0.34714 0.34722 0.34888 0.35196 0.35778 0.36181 0.36386 0.36531 0.37155 0.37544 0.37880 0.38477 0.39839 0.41834 0.42528 0.45286 0.46405 0.48748 0.50227 0.51502 0.54970 Angle between quadratic step and forces= 72.13 degrees. 1 2 0.00020000 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 3.33963 3.32870 2.69164 2.72881 2.68520 2.72361 2.57655 2.74420 2.54112 2.49530 2.50653 2.57637 2.91598 2.90088 2.05600 2.05475 2.64949 2.64299 2.86150 2.05846 2.06717 2.05708 2.06793 2.63186 2.62776 2.04211 2.62354 2.04325 2.62303 2.04486 2.03640 2.03862 1.89722 1.87391 2.13144 1.91002 2.23080 1.79100 1.79097 1.85940 1.90302 1.91303 1.90150 1.95165 1.93329 1.94072 1.89208 1.89411 1.90369 1.92720 1.90543 2.15685 2.08345 2.04278 1.78373 1.88956 1.91556 1.98822 1.95504 1.92503 1.77707 1.88484 1.92176 1.99250 1.95276 1.92764 2.13788 2.01653 2.12877 2.13527 2.07134 2.07656 2.07158 2.10223 2.10937 2.06857 2.10432 2.11030 1.92754 2.14251 2.21302 2.07455 2.08934 2.11930 2.00508 2.12491 2.15313 0.07935 -1.97028 2.19395 -0.43390 -2.53771 1.64342 0.33610 2.38674 -1.75364 -0.59202 -2.69527 1.48189 3.00880 0.01405 -1.60640 0.48621 2.55375 1.35963 -2.83094 -0.76341 -0.01874 3.13818 -3.00282 0.15410 -0.00523 3.12508 0.01438 3.13987 -0.00550 -3.13561 0.98574 -1.09997 3.08937 -1.03708 -3.12278 1.06656 3.09233 1.00663 -1.08723 -2.96071 0.19700 -0.90277 2.25494 1.22184 -1.90363 0.00352 -3.14116 3.12934 -0.01534 3.13818 -0.00876 0.01166 -3.13527 0.61447 2.64062 -1.43723 2.64827 -1.60876 0.59657 -1.43477 0.59138 2.79671 -3.13616 0.00633 0.00832 -3.13238 -0.00105 3.13818 -3.13729 0.00194 -3.13903 0.00306 0.00166 -3.13943 3.13549 -0.00661 -0.00372 3.13736 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00004 0.00005 0.00000 0.00003 -0.00008 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00004 -0.00000 -0.00000 0.00008 -0.00003 0.00000 -0.00005 0.00002 0.00001 0.00005 -0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00014 -0.00015 -0.00010 -0.00005 -0.00011 -0.00011 0.00028 0.00030 0.00023 -0.00031 -0.00035 -0.00034 -0.00006 -0.00002 0.00022 0.00023 0.00022 0.00018 0.00019 0.00017 0.00001 -0.00001 0.00005 0.00002 0.00002 -0.00000 -0.00000 0.00003 -0.00001 0.00001 -0.00005 -0.00010 -0.00005 -0.00003 -0.00007 -0.00002 -0.00001 -0.00006 -0.00001 0.00004 0.00016 0.00005 0.00017 0.00001 0.00014 0.00010 0.00014 -0.00002 0.00002 -0.00012 -0.00011 -0.00001 -0.00000 0.00021 0.00022 0.00023 0.00022 0.00023 0.00023 0.00026 0.00027 0.00027 0.00003 0.00003 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00000 3.33962 3.32866 2.69161 2.72886 2.68525 2.72361 2.57657 2.74417 2.54114 2.49530 2.50653 2.57638 2.91595 2.90091 2.05601 2.05476 2.64949 2.64298 2.86145 2.05845 2.06718 2.05708 2.06794 2.63186 2.62775 2.04211 2.62354 2.04325 2.62305 2.04487 2.03641 2.03862 1.89721 1.87384 2.13148 1.91001 2.23077 1.79100 1.79096 1.85937 1.90306 1.91308 1.90151 1.95167 1.93321 1.94075 1.89211 1.89410 1.90367 1.92719 1.90541 2.15686 2.08343 2.04279 1.78369 1.88955 1.91555 1.98829 1.95501 1.92503 1.77702 1.88486 1.92178 1.99255 1.95276 1.92762 2.13789 2.01654 2.12875 2.13527 2.07135 2.07655 2.07161 2.10221 2.10937 2.06857 2.10431 2.11030 1.92755 2.14248 2.21304 2.07456 2.08935 2.11927 2.00508 2.12491 2.15313 0.07921 -1.97042 2.19384 -0.43395 -2.53782 1.64331 0.33638 2.38705 -1.75342 -0.59233 -2.69561 1.48155 3.00874 0.01403 -1.60618 0.48644 2.55396 1.35981 -2.83076 -0.76323 -0.01873 3.13817 -3.00278 0.15412 -0.00521 3.12508 0.01438 3.13990 -0.00551 -3.13560 0.98568 -1.10006 3.08932 -1.03711 -3.12285 1.06653 3.09231 1.00657 -1.08724 -2.96067 0.19717 -0.90272 2.25511 1.22185 -1.90350 0.00361 -3.14102 3.12931 -0.01532 3.13805 -0.00887 0.01165 -3.13527 0.61469 2.64085 -1.43700 2.64849 -1.60854 0.59680 -1.43451 0.59165 2.79698 -3.13613 0.00636 0.00830 -3.13239 -0.00105 3.13818 -3.13730 0.00193 -3.13905 0.00306 0.00164 -3.13943 3.13552 -0.00660 -0.00370 3.13736 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.000967 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.093469e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 1.7673 1.7615 1.4244 1.444 1.4209 1.4413 1.3635 1.4522 1.3447 1.3205 1.3264 1.3634 1.5431 1.5351 1.088 1.0873 1.402 1.3986 1.5142 1.0893 1.0939 1.0886 1.0943 1.3927 1.3905 1.0806 1.3883 1.0812 1.388 1.0821 1.0776 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 30 108.7025 107.367 122.1224 109.4361 127.8155 102.6167 102.6149 106.5361 109.0351 109.6087 108.9481 111.821 110.7692 111.1951 108.4083 108.5244 109.0736 110.4202 109.1731 123.5784 119.3728 117.0427 102.2003 108.2637 109.7533 113.9166 112.0155 110.2961 101.8188 107.9935 110.1089 114.1618 111.885 110.4458 122.4916 115.5388 121.9694 122.3422 118.679 118.9782 118.6931 120.4488 120.8581 118.5201 120.5686 120.9111 110.4399 122.7566 126.7968 118.8627 119.7104 121.4269 114.8825 121.7486 123.3655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4.5466 -112.8887 125.7038 -24.8605 -145.3999 94.1612 19.2574 136.7503 -100.4763 -33.9201 -154.4274 84.9059 172.3913 0.8048 -92.0401 27.8576 146.3188 77.9011 -162.2012 -43.7399 -1.0737 179.8044 -172.049 8.8291 -0.2996 179.0541 0.8237 179.9015 -0.3152 -179.6572 56.4785 -63.0234 177.0077 -59.4201 -178.922 61.1091 177.1773 57.6754 -62.2935 -169.6361 11.2875 -51.7248 129.1988 70.0062 -109.0702 0.2016 -179.9753 179.2979 -0.8789 179.8043 -0.5017 0.6682 -179.6377 35.2067 151.2965 -82.3474 151.7348 -92.1754 34.1807 -82.2062 33.8835 160.2396 -179.6888 0.3626 0.4765 -179.4721 -0.06 179.8043 -179.7532 0.1111 -179.8533 0.1756 0.0951 -179.8761 179.6506 -0.3786 -0.2133 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 519 A 500 A 500 806 519 77 77 1706.8439215202 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 -0.0361510636 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.379564 0.000000 4.602682 6.679301 0.000000 3.070878 6.776350 2.280346 0.000000 4.512280 8.231854 2.836700 2.861163 0.000000 5.785149 8.970631 3.105463 3.888669 1.363453 0.000000 6.101029 10.290798 4.371819 4.081273 2.193927 2.262140 0.000000 3.207392 6.097556 1.424354 1.420948 2.471874 3.316922 4.289408 0.000000 3.417673 6.809551 2.417337 2.413318 1.452167 2.464427 3.600795 1.543072 0.000000 2.784051 4.563201 2.419257 2.448909 3.821007 4.642337 5.776277 1.535079 2.533271 0.000000 5.222878 7.688120 1.444027 2.294380 3.303954 3.524476 4.133611 2.330889 3.356464 3.470260 0.000000 4.338592 7.330334 2.302676 1.441272 3.697828 4.380693 4.490297 2.306287 3.532651 3.240501 1.514238 0.000000 1.767257 4.011721 3.744867 3.042009 4.585813 5.618680 6.493535 2.589003 3.234202 1.402048 4.641233 4.050056 0.000000 4.051039 4.015910 2.713569 3.579993 4.733694 5.253786 6.710072 2.533519 3.518458 1.398610 3.863398 3.971759 2.388499 0.000000 2.680504 2.718665 4.851140 4.367036 5.908157 6.872268 7.870626 3.870985 4.505817 2.444002 5.794887 5.219654 1.392720 2.776135 0.000000 4.545688 2.730026 4.096527 4.763356 6.023494 6.570999 8.051008 3.833624 4.715313 2.443483 5.184635 5.159724 2.780983 1.390549 2.421504 0.000000 4.780876 9.119933 3.698916 3.030990 1.344703 2.210747 1.326396 3.254561 2.512279 4.665001 3.694529 3.777964 5.248530 5.733662 6.627354 7.021607 0.000000 3.983556 1.761472 4.969672 5.059465 6.503380 7.263408 8.541893 4.336122 5.099234 2.801775 6.000037 5.668758 2.392436 2.388195 1.388318 1.388050 7.385110 0.000000 6.545915 10.140270 4.000904 4.435721 2.095019 1.320454 1.363355 4.238161 3.491495 5.688905 3.977256 4.755004 6.608088 6.390428 7.927260 7.742226 2.099509 8.406106 0.000000 4.034189 6.610772 2.683038 3.346119 2.071317 2.577855 4.243781 2.159172 1.087988 2.739914 3.892163 4.330869 3.526224 3.369726 4.598438 4.475739 3.338849 4.976470 3.817005 0.000000 2.708842 6.729924 3.359975 2.684018 2.072290 3.277383 3.978788 2.175810 1.087328 2.797055 4.196616 4.035585 2.998267 3.982103 4.248902 5.000092 2.735727 5.088883 4.142538 1.772864 0.000000 6.070708 7.886999 2.063412 3.243967 4.302980 4.321479 5.036326 3.196064 4.313397 4.058776 1.089289 2.194734 5.287876 4.118419 6.293741 5.335814 4.733718 6.293289 4.748617 4.701797 5.195133 0.000000 5.726493 8.629869 2.085559 2.748948 2.919817 2.922247 3.257431 2.869961 3.445351 4.243053 1.093899 2.175173 5.371882 4.746933 6.615716 6.111880 3.112877 6.908928 3.084087 4.014157 4.302206 1.791595 0.000000 4.848971 8.272281 3.250800 2.057068 4.081558 4.769006 4.350973 3.208041 4.200222 4.228418 2.197103 1.088560 4.881836 5.046410 6.074195 6.210345 3.794789 6.634847 4.855435 5.105014 4.595167 2.796392 2.441061 0.000000 4.429734 6.748848 2.757236 2.087880 4.629623 5.313867 5.578480 2.769947 4.210333 3.196069 2.173869 1.094299 3.909485 3.716491 4.869898 4.716789 4.814579 5.196447 5.792431 4.907339 4.655897 2.436584 3.071968 1.792954 0.000000 4.919445 4.864595 2.293991 3.819320 4.665307 4.917913 6.533212 2.698453 3.674759 2.138813 3.444497 3.938528 3.369312 1.080637 3.856760 2.134813 5.728000 3.365578 6.042273 3.427254 4.383418 3.512415 4.298779 5.022831 3.761392 0.000000 2.782583 2.859977 5.829658 5.064578 6.626831 7.682039 8.524212 4.740522 5.247637 3.420411 6.707563 5.987776 2.152904 3.857369 1.081239 3.402074 7.235668 2.153225 8.691582 5.395846 4.801701 7.251267 7.495128 6.743929 5.631991 4.937997 0.000000 5.627559 2.880454 4.690574 5.663688 6.808166 7.198324 8.817763 4.686433 5.564340 3.420151 5.753532 5.895548 3.863069 2.152917 3.403269 1.082096 7.867730 2.154251 8.389751 5.208792 5.948404 5.728342 6.693039 6.961239 5.396807 2.464451 4.298225 0.000000 4.217690 8.994611 4.162969 2.857757 2.130164 3.236706 2.152415 3.420102 2.832761 4.683935 4.097399 3.763821 5.007105 5.910447 6.377921 7.117667 1.077619 7.296200 3.156265 3.810181 2.693128 5.168878 3.684610 3.651429 4.731403 6.077375 6.858788 8.047369 0.000000 7.612012 11.011734 4.732131 5.407154 3.135437 2.099169 2.154140 5.173019 4.480314 6.606337 4.621050 5.560738 7.600010 7.182597 8.895683 8.534676 3.140964 9.290890 1.078792 4.671944 5.178767 5.226459 3.652269 5.619090 6.579861 6.716337 9.694895 9.100038 4.169131 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7336550 0.1695814 0.1584184 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= 2.84D-06 NBF= 500 NBsUse= 497 1.00D-06 EigRej= 8.82D-07 NBFU= 497 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= 511 511 511 511 511 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27608735623 -1699.27608736 1 1.693969388638e+03 -7.416709091603e+03 2.316650555228e+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. 9270 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= 830000000 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= 3.48D-14 1.08D-09 XBig12= 2.32D+02 6.15D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 3.48D-14 1.08D-09 XBig12= 4.05D+01 8.56D-01. 90 vectors produced by pass 2 Test12= 3.48D-14 1.08D-09 XBig12= 2.93D-01 4.24D-02. 90 vectors produced by pass 3 Test12= 3.48D-14 1.08D-09 XBig12= 1.74D-03 3.12D-03. 90 vectors produced by pass 4 Test12= 3.48D-14 1.08D-09 XBig12= 6.29D-06 2.99D-04. 90 vectors produced by pass 5 Test12= 3.48D-14 1.08D-09 XBig12= 1.48D-08 1.30D-05. 46 vectors produced by pass 6 Test12= 3.48D-14 1.08D-09 XBig12= 2.14D-11 3.68D-07. 3 vectors produced by pass 7 Test12= 3.48D-14 1.08D-09 XBig12= 2.38D-14 1.18D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 589 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 263.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.011 -2.649 268.812 -18.030 22.591 192.809 338.599 -4.206 299.322 -21.181 30.217 205.773 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47507.100S Sun Jul 4 17:05:34 2021 8.81166901e-01 -5.97512136e-01 8.54637862e-01 3.29010706e+02 -2.64948808e+00 2.68811824e+02 -1.80302564e+01 2.25914517e+01 1.92808938e+02 -17.2702 -9.7246 0.0020 0.0022 0.0023 1.9588 29.5357 41.6111 56.5908 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 29.4507 40.9733 56.4711 58.8052 87.5632 98.0071 145.6708 156.7374 169.4948 199.2779 207.7886 259.4718 288.1020 315.6640 327.8393 374.5866 392.5745 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0.419225e+01 0.622447 1.433237 4 0.404753e+01 0.607191 1.398108 5 0.290168e+01 0.462650 1.065290 6 0.265365e+01 0.423844 0.975936 7 0.198066e+01 0.296809 0.683429 8 0.188455e+01 0.275208 0.633690 9 0.179001e+01 0.252856 0.582223 10 0.161881e+01 0.209195 0.481689 11 0.157948e+01 0.198514 0.457095 12 0.140036e+01 0.146238 0.336726 13 0.133156e+01 0.124362 0.286354 14 0.127876e+01 0.106789 0.245891 15 0.125874e+01 0.099935 0.230110 16 0.119623e+01 0.077815 0.179176 17 0.117703e+01 0.070787 0.162993 18 0.116856e+01 0.067651 0.155772 19 0.112279e+01 0.050300 0.115821 20 0.109734e+01 0.040341 0.092889 21 0.109125e+01 0.037924 0.087323 22 0.106705e+01 0.028186 0.064901 0.100000e+01 0.000000 0.000000 0.203241e+09 8.308010 19.129901 0.618202e+07 6.791130 15.637155 ater ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1699.2760874 2.695E-9 5.995E-6 0.2218208 0.238032 -1699.0380553 -1699.0371112 -1699.100247 -1.9913578,-4.0797993,6.0711571,12.7240474,6.3546224,1.1999485 C01 [X(C12H11Cl2N3O2)] 0.1372113 -1.2250699 -0.5867354 -0.1419853 0.0628141 0.1906267 0.0698149 -0.134345 -0.0940528 0.2423845 -0.0949264 -1.0462033 -0.9200812 0.4517397 0.1844238 0.4590146 -0.3385899 -0.0996605 0.1618015 -0.0867771 -0.1869689 -1.4926474 -0.1052947 -0.2843935 -0.1201308 -0.7301131 0.034938 -0.2825734 0.0311713 -0.9186236 -1.36739 -0.2966568 -0.0848901 -0.3524539 -0.9902849 0.0577834 -0.0205075 -0.026814 -0.825694 -0.8242339 0.3033948 0.1326749 0.320642 -0.332619 -0.1359726 -0.0311403 -0.1101497 -0.0479395 -0.3193874 -0.1048732 0.1835952 -0.2196417 -0.2032185 0.0883832 0.4464682 -0.0997248 -0.5724305 -0.8632292 0.2753923 0.0838177 0.2351588 -0.6603284 0.0805813 -0.0172746 0.2033796 -0.6525518 1.6638415 -0.0193464 0.1399228 0.0036303 1.1867731 -0.0851011 0.1144103 -0.0862044 1.0706811 0.5057629 -0.2641786 -0.0897345 -0.2837476 0.2955458 0.028808 -0.0931979 0.0629142 0.1620816 -0.230024 -0.0316787 0.0165966 0.1088012 -0.222308 -0.0572525 0.0031926 -0.0200902 -0.3900869 0.9983033 0.0931335 0.0771469 0.1985855 0.3960406 0.1312092 -0.1238004 0.0097884 0.300136 0.6318615 0.2140531 0.1149695 0.1869311 0.5519976 0.140741 0.3220903 0.2765888 0.4497162 0.2908123 -0.1617283 -0.3820212 -0.1493704 0.0589752 0.1689966 -0.1798773 0.0932866 1.4316086 -0.0182368 -0.0673044 -0.0248428 -0.0516102 -0.0889429 0.0118608 -0.1160662 0.0504097 0.0453791 -0.4180607 0.1546172 0.2374004 0.1621715 -0.1925302 -0.128966 0.1897571 -0.1056896 -0.3860425 -0.3757683 0.1329126 -0.0485205 0.1315261 -0.2133285 0.0330475 0.0042677 -0.0025724 -0.0674222 0.8749858 -0.3740468 -0.2190617 -0.2240391 0.2419148 0.0248364 -0.2156311 0.10408 0.2380424 1.2465158 -0.699657 -0.2110085 -0.6971967 0.3705002 0.1024995 -0.2607506 0.1291058 0.3459239 0.2501814 0.0248816 -0.1272966 -0.0507211 0.1868399 -0.2724353 -0.1300814 -0.3138081 0.5539128 0.016752 0.0507833 0.0484327 -0.0394952 0.0222898 0.0316831 0.0813078 0.0339508 0.0756536 0.0357376 0.0542049 -0.0015114 0.0205626 0.1111697 -0.0065479 -0.0629196 -0.031782 -0.0081712 0.0327758 -0.0218984 -0.0270192 -0.0361507 0.0650573 -0.0939409 -0.0939773 -0.0761595 -0.0689484 -0.1254533 0.0705962 0.009969 0.1271036 -0.0795552 -0.0109245 0.064039 -0.0340106 0.0598358 -0.0557528 -0.0592132 0.0760091 -0.0431643 0.0821843 -0.0158688 0.0960831 0.0314373 0.0356322 -0.0035469 0.1009539 0.0116202 0.0161745 -0.1658466 -0.0670624 -0.0404967 -0.0906242 0.0225666 0.1515038 0.0301626 -0.0300371 0.0270232 0.1606239 0.0206843 -0.0479845 0.0256287 0.0423369 0.1137377 0.0476229 -0.0276554 0.0514994 0.1727452 0.022873 -0.0321784 0.0229888 0.0795504 0.1113491 0.0436778 0.058553 0.0457613 0.1747513 -0.0289997 0.0509402 -0.0210488 0.02594 0.1378251 0.0276945 0.0080944 0.0466984 0.1562569 0.0413272 -0.0114498 0.0578697 0.1318877 0.0938515 0.0672416 -0.0158606 0.0566227 0.1183449 0.0765324 -0.0168353 0.0677821 0.1001977 296.7785318|-58.9862102|217.6080694|-17.9101809|-3.5919926|276.2448671 0.000002430 0.000007531 0.000001218 -0.000002581 0.000006521 0.000006314 0.000003526 -0.000003939 0.000009129 -0.000012409 0.000000628 0.000006064 0.000015514 -0.000007146 -0.000011612 -0.000003128 0.000002135 -0.000008055 -0.000007657 0.000001789 -0.000002305 0.000003819 0.000015789 -0.000016446 -0.000008934 -0.000005076 -0.000000011 0.000011816 -0.000003502 0.000002570 -0.000005183 -0.000014222 0.000003657 0.000000664 0.000006394 0.000000557 0.000002511 0.000000858 0.000008000 -0.000000660 0.000000794 0.000002603 -0.000002999 0.000009831 -0.000004451 -0.000003213 0.000002185 0.000002641 -0.000004463 0.000003035 0.000003028 0.000014215 -0.000005449 0.000005457 -0.000008264 -0.000002095 -0.000009682 0.000001290 -0.000000394 -0.000005551 -0.000000126 0.000004010 -0.000002802 -0.000000776 -0.000003236 0.000002435 -0.000002664 -0.000003891 0.000001830 0.000002403 -0.000005194 0.000003354 0.000003065 -0.000004930 0.000004276 0.000001417 -0.000004941 0.000000661 0.000002852 0.000006395 0.000006189 0.000000975 -0.000002605 0.000001975 0.000000734 0.000002770 -0.000003670 -0.000004171 -0.000004046 -0.000007373 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/CONF7/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 CONF7 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 1706.8439215202 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 -0.0361510636 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379564 0.000000 4.602682 6.679301 0.000000 3.070878 6.776350 2.280346 0.000000 4.512280 8.231854 2.836700 2.861163 0.000000 5.785149 8.970631 3.105463 3.888669 1.363453 0.000000 6.101029 10.290798 4.371819 4.081273 2.193927 2.262140 0.000000 3.207392 6.097556 1.424354 1.420948 2.471874 3.316922 4.289408 0.000000 3.417673 6.809551 2.417337 2.413318 1.452167 2.464427 3.600795 1.543072 0.000000 2.784051 4.563201 2.419257 2.448909 3.821007 4.642337 5.776277 1.535079 2.533271 0.000000 5.222878 7.688120 1.444027 2.294380 3.303954 3.524476 4.133611 2.330889 3.356464 3.470260 0.000000 4.338592 7.330334 2.302676 1.441272 3.697828 4.380693 4.490297 2.306287 3.532651 3.240501 1.514238 0.000000 1.767257 4.011721 3.744867 3.042009 4.585813 5.618680 6.493535 2.589003 3.234202 1.402048 4.641233 4.050056 0.000000 4.051039 4.015910 2.713569 3.579993 4.733694 5.253786 6.710072 2.533519 3.518458 1.398610 3.863398 3.971759 2.388499 0.000000 2.680504 2.718665 4.851140 4.367036 5.908157 6.872268 7.870626 3.870985 4.505817 2.444002 5.794887 5.219654 1.392720 2.776135 0.000000 4.545688 2.730026 4.096527 4.763356 6.023494 6.570999 8.051008 3.833624 4.715313 2.443483 5.184635 5.159724 2.780983 1.390549 2.421504 0.000000 4.780876 9.119933 3.698916 3.030990 1.344703 2.210747 1.326396 3.254561 2.512279 4.665001 3.694529 3.777964 5.248530 5.733662 6.627354 7.021607 0.000000 3.983556 1.761472 4.969672 5.059465 6.503380 7.263408 8.541893 4.336122 5.099234 2.801775 6.000037 5.668758 2.392436 2.388195 1.388318 1.388050 7.385110 0.000000 6.545915 10.140270 4.000904 4.435721 2.095019 1.320454 1.363355 4.238161 3.491495 5.688905 3.977256 4.755004 6.608088 6.390428 7.927260 7.742226 2.099509 8.406106 0.000000 4.034189 6.610772 2.683038 3.346119 2.071317 2.577855 4.243781 2.159172 1.087988 2.739914 3.892163 4.330869 3.526224 3.369726 4.598438 4.475739 3.338849 4.976470 3.817005 0.000000 2.708842 6.729924 3.359975 2.684018 2.072290 3.277383 3.978788 2.175810 1.087328 2.797055 4.196616 4.035585 2.998267 3.982103 4.248902 5.000092 2.735727 5.088883 4.142538 1.772864 0.000000 6.070708 7.886999 2.063412 3.243967 4.302980 4.321479 5.036326 3.196064 4.313397 4.058776 1.089289 2.194734 5.287876 4.118419 6.293741 5.335814 4.733718 6.293289 4.748617 4.701797 5.195133 0.000000 5.726493 8.629869 2.085559 2.748948 2.919817 2.922247 3.257431 2.869961 3.445351 4.243053 1.093899 2.175173 5.371882 4.746933 6.615716 6.111880 3.112877 6.908928 3.084087 4.014157 4.302206 1.791595 0.000000 4.848971 8.272281 3.250800 2.057068 4.081558 4.769006 4.350973 3.208041 4.200222 4.228418 2.197103 1.088560 4.881836 5.046410 6.074195 6.210345 3.794789 6.634847 4.855435 5.105014 4.595167 2.796392 2.441061 0.000000 4.429734 6.748848 2.757236 2.087880 4.629623 5.313867 5.578480 2.769947 4.210333 3.196069 2.173869 1.094299 3.909485 3.716491 4.869898 4.716789 4.814579 5.196447 5.792431 4.907339 4.655897 2.436584 3.071968 1.792954 0.000000 4.919445 4.864595 2.293991 3.819320 4.665307 4.917913 6.533212 2.698453 3.674759 2.138813 3.444497 3.938528 3.369312 1.080637 3.856760 2.134813 5.728000 3.365578 6.042273 3.427254 4.383418 3.512415 4.298779 5.022831 3.761392 0.000000 2.782583 2.859977 5.829658 5.064578 6.626831 7.682039 8.524212 4.740522 5.247637 3.420411 6.707563 5.987776 2.152904 3.857369 1.081239 3.402074 7.235668 2.153225 8.691582 5.395846 4.801701 7.251267 7.495128 6.743929 5.631991 4.937997 0.000000 5.627559 2.880454 4.690574 5.663688 6.808166 7.198324 8.817763 4.686433 5.564340 3.420151 5.753532 5.895548 3.863069 2.152917 3.403269 1.082096 7.867730 2.154251 8.389751 5.208792 5.948404 5.728342 6.693039 6.961239 5.396807 2.464451 4.298225 0.000000 4.217690 8.994611 4.162969 2.857757 2.130164 3.236706 2.152415 3.420102 2.832761 4.683935 4.097399 3.763821 5.007105 5.910447 6.377921 7.117667 1.077619 7.296200 3.156265 3.810181 2.693128 5.168878 3.684610 3.651429 4.731403 6.077375 6.858788 8.047369 0.000000 7.612012 11.011734 4.732131 5.407154 3.135437 2.099169 2.154140 5.173019 4.480314 6.606337 4.621050 5.560738 7.600010 7.182597 8.895683 8.534676 3.140964 9.290890 1.078792 4.671944 5.178767 5.226459 3.652269 5.619090 6.579861 6.716337 9.694895 9.100038 4.169131 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7336550 0.1695814 0.1584184 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= 2.84D-06 NBF= 500 NBsUse= 497 1.00D-06 EigRej= 8.82D-07 NBFU= 497 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= 511 511 511 511 511 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27608735615 -1699.27608736 1 1.693969390151e+03 -7.416709090794e+03 2.316650552906e+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. PT524.900S Sun Jul 4 17:06:09 2021 GINC-BELVIS25 PAULAPLA 04-Jul-2021 0 Wavefunction azaconazole CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.2760874 RMSD=3.002e-09 Dipole=0.1372099,-1.2250701,-0.5867346 Quadrupole=-1.9913481,-4.0798052,6.0711533,12.7240382,6.3546138,1.1999559 PG=C01[X(C12H11Cl2N3O2)] 0 0.949948972 -0.7243701284 2.2944009116 0 4.5202711411 -2.6106934782 -1.2600744845 0 -1.4249899847 0.4257484835 -1.4767490924 0 -1.6126027286 -0.4326648863 0.6275098496 0 -1.7476281508 2.4229630005 0.5116940401 0 -2.2243613764 3.2497881244 -0.4620043434 0 -3.7563477966 2.9955575149 1.1828849377 0 -0.7436275753 0.2905518194 -0.2332650998 0 -0.5011026283 1.6930352266 0.3627983207 0 0.5856997885 -0.4454445987 -0.451589606 0 -2.7536902907 -0.1226218968 -1.3386976482 0 -2.5764110318 -1.1090854165 -0.2036295136 0 1.3898371715 -0.9205697726 0.5940479651 0 1.0509537074 -0.649385562 -1.7546844042 0 2.5912192609 -1.5841435944 0.3573604501 0 2.2478498762 -1.3043047023 -2.0232843685 0 -2.6794801057 2.2763662116 1.4700200382 0 3.0034335739 -1.768554566 -0.9554606953 0 -3.4241953665 3.5657286319 -0.0101431663 0 0.1487549666 2.2553968544 -0.3043987155 0 -0.0284220542 1.6138883289 1.3388063826 0 -3.0326278184 -0.5839821601 -2.2852131034 0 -3.4578874716 0.6744658809 -1.0830171678 0 -3.4749225861 -1.2730379385 0.3886207542 0 -2.1689641337 -2.0630251717 -0.5521637974 0 0.4548445091 -0.2884612937 -2.5806163893 0 3.1880502438 -1.9478742825 1.1823275956 0 2.5790302092 -1.449218961 -3.043211271 0 -2.5270766543 1.6624457036 2.3424516012 0 -4.0762195988 4.234350469 -0.550145414 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/CONF7/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 CONF7 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 1706.8439215202 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 -0.0361510636 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379564 0.000000 4.602682 6.679301 0.000000 3.070878 6.776350 2.280346 0.000000 4.512280 8.231854 2.836700 2.861163 0.000000 5.785149 8.970631 3.105463 3.888669 1.363453 0.000000 6.101029 10.290798 4.371819 4.081273 2.193927 2.262140 0.000000 3.207392 6.097556 1.424354 1.420948 2.471874 3.316922 4.289408 0.000000 3.417673 6.809551 2.417337 2.413318 1.452167 2.464427 3.600795 1.543072 0.000000 2.784051 4.563201 2.419257 2.448909 3.821007 4.642337 5.776277 1.535079 2.533271 0.000000 5.222878 7.688120 1.444027 2.294380 3.303954 3.524476 4.133611 2.330889 3.356464 3.470260 0.000000 4.338592 7.330334 2.302676 1.441272 3.697828 4.380693 4.490297 2.306287 3.532651 3.240501 1.514238 0.000000 1.767257 4.011721 3.744867 3.042009 4.585813 5.618680 6.493535 2.589003 3.234202 1.402048 4.641233 4.050056 0.000000 4.051039 4.015910 2.713569 3.579993 4.733694 5.253786 6.710072 2.533519 3.518458 1.398610 3.863398 3.971759 2.388499 0.000000 2.680504 2.718665 4.851140 4.367036 5.908157 6.872268 7.870626 3.870985 4.505817 2.444002 5.794887 5.219654 1.392720 2.776135 0.000000 4.545688 2.730026 4.096527 4.763356 6.023494 6.570999 8.051008 3.833624 4.715313 2.443483 5.184635 5.159724 2.780983 1.390549 2.421504 0.000000 4.780876 9.119933 3.698916 3.030990 1.344703 2.210747 1.326396 3.254561 2.512279 4.665001 3.694529 3.777964 5.248530 5.733662 6.627354 7.021607 0.000000 3.983556 1.761472 4.969672 5.059465 6.503380 7.263408 8.541893 4.336122 5.099234 2.801775 6.000037 5.668758 2.392436 2.388195 1.388318 1.388050 7.385110 0.000000 6.545915 10.140270 4.000904 4.435721 2.095019 1.320454 1.363355 4.238161 3.491495 5.688905 3.977256 4.755004 6.608088 6.390428 7.927260 7.742226 2.099509 8.406106 0.000000 4.034189 6.610772 2.683038 3.346119 2.071317 2.577855 4.243781 2.159172 1.087988 2.739914 3.892163 4.330869 3.526224 3.369726 4.598438 4.475739 3.338849 4.976470 3.817005 0.000000 2.708842 6.729924 3.359975 2.684018 2.072290 3.277383 3.978788 2.175810 1.087328 2.797055 4.196616 4.035585 2.998267 3.982103 4.248902 5.000092 2.735727 5.088883 4.142538 1.772864 0.000000 6.070708 7.886999 2.063412 3.243967 4.302980 4.321479 5.036326 3.196064 4.313397 4.058776 1.089289 2.194734 5.287876 4.118419 6.293741 5.335814 4.733718 6.293289 4.748617 4.701797 5.195133 0.000000 5.726493 8.629869 2.085559 2.748948 2.919817 2.922247 3.257431 2.869961 3.445351 4.243053 1.093899 2.175173 5.371882 4.746933 6.615716 6.111880 3.112877 6.908928 3.084087 4.014157 4.302206 1.791595 0.000000 4.848971 8.272281 3.250800 2.057068 4.081558 4.769006 4.350973 3.208041 4.200222 4.228418 2.197103 1.088560 4.881836 5.046410 6.074195 6.210345 3.794789 6.634847 4.855435 5.105014 4.595167 2.796392 2.441061 0.000000 4.429734 6.748848 2.757236 2.087880 4.629623 5.313867 5.578480 2.769947 4.210333 3.196069 2.173869 1.094299 3.909485 3.716491 4.869898 4.716789 4.814579 5.196447 5.792431 4.907339 4.655897 2.436584 3.071968 1.792954 0.000000 4.919445 4.864595 2.293991 3.819320 4.665307 4.917913 6.533212 2.698453 3.674759 2.138813 3.444497 3.938528 3.369312 1.080637 3.856760 2.134813 5.728000 3.365578 6.042273 3.427254 4.383418 3.512415 4.298779 5.022831 3.761392 0.000000 2.782583 2.859977 5.829658 5.064578 6.626831 7.682039 8.524212 4.740522 5.247637 3.420411 6.707563 5.987776 2.152904 3.857369 1.081239 3.402074 7.235668 2.153225 8.691582 5.395846 4.801701 7.251267 7.495128 6.743929 5.631991 4.937997 0.000000 5.627559 2.880454 4.690574 5.663688 6.808166 7.198324 8.817763 4.686433 5.564340 3.420151 5.753532 5.895548 3.863069 2.152917 3.403269 1.082096 7.867730 2.154251 8.389751 5.208792 5.948404 5.728342 6.693039 6.961239 5.396807 2.464451 4.298225 0.000000 4.217690 8.994611 4.162969 2.857757 2.130164 3.236706 2.152415 3.420102 2.832761 4.683935 4.097399 3.763821 5.007105 5.910447 6.377921 7.117667 1.077619 7.296200 3.156265 3.810181 2.693128 5.168878 3.684610 3.651429 4.731403 6.077375 6.858788 8.047369 0.000000 7.612012 11.011734 4.732131 5.407154 3.135437 2.099169 2.154140 5.173019 4.480314 6.606337 4.621050 5.560738 7.600010 7.182597 8.895683 8.534676 3.140964 9.290890 1.078792 4.671944 5.178767 5.226459 3.652269 5.619090 6.579861 6.716337 9.694895 9.100038 4.169131 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7336550 0.1695814 0.1584184 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= 2.84D-06 NBF= 500 NBsUse= 497 1.00D-06 EigRej= 8.82D-07 NBFU= 497 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= 511 511 511 511 511 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27608735615 -1699.27608736 1 1.693969390151e+03 -7.416709090794e+03 2.316650552906e+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 5.0207 246.94 0.0033 0.000 76 78 0.42137 76 79 0.10654 77 78 -0.14699 77 79 0.52356 -1699.09157890 2 Singlet-A 5.4786 226.31 0.1589 0.000 75 78 -0.21293 76 79 -0.24002 77 78 0.60011 77 79 0.14068 3 Singlet-A 5.6052 221.20 0.0073 0.000 74 78 0.29733 75 78 0.54691 76 78 0.19620 76 79 -0.20117 77 78 0.13940 4 Singlet-A 5.7183 216.82 0.0411 0.000 74 79 0.26013 75 79 0.58184 76 79 0.20540 77 79 -0.12662 5 Singlet-A 5.7589 215.29 0.0011 0.000 77 80 0.54196 77 81 0.42159 6 Singlet-A 5.9006 210.12 0.0287 0.000 73 78 -0.22077 74 78 0.56385 75 78 -0.28820 75 79 -0.12036 76 79 0.12727 7 Singlet-A 6.0103 206.28 0.1395 0.000 73 79 -0.10982 74 79 0.45918 75 78 0.10197 75 79 -0.18962 76 78 -0.25921 76 79 0.16732 76 80 0.17904 76 81 0.12306 77 79 0.25201 8 Singlet-A 6.0226 205.87 0.0130 0.000 74 79 -0.19227 76 80 0.49937 76 81 0.40271 9 Singlet-A 6.0885 203.64 0.6911 0.000 73 78 0.24038 73 79 -0.10798 74 78 -0.10787 74 79 0.11841 75 79 -0.25523 76 78 0.33585 76 79 0.27292 77 78 0.13964 77 79 -0.26076 77 80 -0.10119 77 81 0.15749 10 Singlet-A 6.1394 201.95 0.2069 0.000 73 79 0.16468 74 79 -0.34893 75 78 0.15515 76 78 -0.21233 76 79 0.40371 77 78 0.19747 77 79 0.14030 77 81 0.13523 PT25145S Sun Jul 4 17:32:27 2021 GINC-BELVIS25 PAULAPLA 04-Jul-2021 0 Electronic spectrum azaconazole CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.2760874 RMSD=3.471e-09 PG=C01 [X(C12H11Cl2N3O2)] 0 0.949948972 -0.7243701284 2.2944009116 0 4.5202711411 -2.6106934782 -1.2600744845 0 -1.4249899847 0.4257484835 -1.4767490924 0 -1.6126027286 -0.4326648863 0.6275098496 0 -1.7476281508 2.4229630005 0.5116940401 0 -2.2243613764 3.2497881244 -0.4620043434 0 -3.7563477966 2.9955575149 1.1828849377 0 -0.7436275753 0.2905518194 -0.2332650998 0 -0.5011026283 1.6930352266 0.3627983207 0 0.5856997885 -0.4454445987 -0.451589606 0 -2.7536902907 -0.1226218968 -1.3386976482 0 -2.5764110318 -1.1090854165 -0.2036295136 0 1.3898371715 -0.9205697726 0.5940479651 0 1.0509537074 -0.649385562 -1.7546844042 0 2.5912192609 -1.5841435944 0.3573604501 0 2.2478498762 -1.3043047023 -2.0232843685 0 -2.6794801057 2.2763662116 1.4700200382 0 3.0034335739 -1.768554566 -0.9554606953 0 -3.4241953665 3.5657286319 -0.0101431663 0 0.1487549666 2.2553968544 -0.3043987155 0 -0.0284220542 1.6138883289 1.3388063826 0 -3.0326278184 -0.5839821601 -2.2852131034 0 -3.4578874716 0.6744658809 -1.0830171678 0 -3.4749225861 -1.2730379385 0.3886207542 0 -2.1689641337 -2.0630251717 -0.5521637974 0 0.4548445091 -0.2884612937 -2.5806163893 0 3.1880502438 -1.9478742825 1.1823275956 0 2.5790302092 -1.449218961 -3.043211271 0 -2.5270766543 1.6624457036 2.3424516012 0 -4.0762195988 4.234350469 -0.550145414 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/CONF7/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 CONF7 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 1706.8439215202 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 -0.0361510636 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.379564 0.000000 4.602682 6.679301 0.000000 3.070878 6.776350 2.280346 0.000000 4.512280 8.231854 2.836700 2.861163 0.000000 5.785149 8.970631 3.105463 3.888669 1.363453 0.000000 6.101029 10.290798 4.371819 4.081273 2.193927 2.262140 0.000000 3.207392 6.097556 1.424354 1.420948 2.471874 3.316922 4.289408 0.000000 3.417673 6.809551 2.417337 2.413318 1.452167 2.464427 3.600795 1.543072 0.000000 2.784051 4.563201 2.419257 2.448909 3.821007 4.642337 5.776277 1.535079 2.533271 0.000000 5.222878 7.688120 1.444027 2.294380 3.303954 3.524476 4.133611 2.330889 3.356464 3.470260 0.000000 4.338592 7.330334 2.302676 1.441272 3.697828 4.380693 4.490297 2.306287 3.532651 3.240501 1.514238 0.000000 1.767257 4.011721 3.744867 3.042009 4.585813 5.618680 6.493535 2.589003 3.234202 1.402048 4.641233 4.050056 0.000000 4.051039 4.015910 2.713569 3.579993 4.733694 5.253786 6.710072 2.533519 3.518458 1.398610 3.863398 3.971759 2.388499 0.000000 2.680504 2.718665 4.851140 4.367036 5.908157 6.872268 7.870626 3.870985 4.505817 2.444002 5.794887 5.219654 1.392720 2.776135 0.000000 4.545688 2.730026 4.096527 4.763356 6.023494 6.570999 8.051008 3.833624 4.715313 2.443483 5.184635 5.159724 2.780983 1.390549 2.421504 0.000000 4.780876 9.119933 3.698916 3.030990 1.344703 2.210747 1.326396 3.254561 2.512279 4.665001 3.694529 3.777964 5.248530 5.733662 6.627354 7.021607 0.000000 3.983556 1.761472 4.969672 5.059465 6.503380 7.263408 8.541893 4.336122 5.099234 2.801775 6.000037 5.668758 2.392436 2.388195 1.388318 1.388050 7.385110 0.000000 6.545915 10.140270 4.000904 4.435721 2.095019 1.320454 1.363355 4.238161 3.491495 5.688905 3.977256 4.755004 6.608088 6.390428 7.927260 7.742226 2.099509 8.406106 0.000000 4.034189 6.610772 2.683038 3.346119 2.071317 2.577855 4.243781 2.159172 1.087988 2.739914 3.892163 4.330869 3.526224 3.369726 4.598438 4.475739 3.338849 4.976470 3.817005 0.000000 2.708842 6.729924 3.359975 2.684018 2.072290 3.277383 3.978788 2.175810 1.087328 2.797055 4.196616 4.035585 2.998267 3.982103 4.248902 5.000092 2.735727 5.088883 4.142538 1.772864 0.000000 6.070708 7.886999 2.063412 3.243967 4.302980 4.321479 5.036326 3.196064 4.313397 4.058776 1.089289 2.194734 5.287876 4.118419 6.293741 5.335814 4.733718 6.293289 4.748617 4.701797 5.195133 0.000000 5.726493 8.629869 2.085559 2.748948 2.919817 2.922247 3.257431 2.869961 3.445351 4.243053 1.093899 2.175173 5.371882 4.746933 6.615716 6.111880 3.112877 6.908928 3.084087 4.014157 4.302206 1.791595 0.000000 4.848971 8.272281 3.250800 2.057068 4.081558 4.769006 4.350973 3.208041 4.200222 4.228418 2.197103 1.088560 4.881836 5.046410 6.074195 6.210345 3.794789 6.634847 4.855435 5.105014 4.595167 2.796392 2.441061 0.000000 4.429734 6.748848 2.757236 2.087880 4.629623 5.313867 5.578480 2.769947 4.210333 3.196069 2.173869 1.094299 3.909485 3.716491 4.869898 4.716789 4.814579 5.196447 5.792431 4.907339 4.655897 2.436584 3.071968 1.792954 0.000000 4.919445 4.864595 2.293991 3.819320 4.665307 4.917913 6.533212 2.698453 3.674759 2.138813 3.444497 3.938528 3.369312 1.080637 3.856760 2.134813 5.728000 3.365578 6.042273 3.427254 4.383418 3.512415 4.298779 5.022831 3.761392 0.000000 2.782583 2.859977 5.829658 5.064578 6.626831 7.682039 8.524212 4.740522 5.247637 3.420411 6.707563 5.987776 2.152904 3.857369 1.081239 3.402074 7.235668 2.153225 8.691582 5.395846 4.801701 7.251267 7.495128 6.743929 5.631991 4.937997 0.000000 5.627559 2.880454 4.690574 5.663688 6.808166 7.198324 8.817763 4.686433 5.564340 3.420151 5.753532 5.895548 3.863069 2.152917 3.403269 1.082096 7.867730 2.154251 8.389751 5.208792 5.948404 5.728342 6.693039 6.961239 5.396807 2.464451 4.298225 0.000000 4.217690 8.994611 4.162969 2.857757 2.130164 3.236706 2.152415 3.420102 2.832761 4.683935 4.097399 3.763821 5.007105 5.910447 6.377921 7.117667 1.077619 7.296200 3.156265 3.810181 2.693128 5.168878 3.684610 3.651429 4.731403 6.077375 6.858788 8.047369 0.000000 7.612012 11.011734 4.732131 5.407154 3.135437 2.099169 2.154140 5.173019 4.480314 6.606337 4.621050 5.560738 7.600010 7.182597 8.895683 8.534676 3.140964 9.290890 1.078792 4.671944 5.178767 5.226459 3.652269 5.619090 6.579861 6.716337 9.694895 9.100038 4.169131 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7336550 0.1695814 0.1584184 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= 1.07D-06 NBF= 856 NBsUse= 853 1.00D-06 EigRej= 5.66D-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= 949 949 949 949 949 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 1 1 -1699.27927008694 -1699.33948039077 -0.060210303825 -1699.33940434486 0.000076045905 -1699.33993906605 -0.000534721181 -1699.33997348080 -0.000034414757 -1699.33997752342 -0.000004042623 -1699.33997797139 -0.000000447969 -1699.33997800595 -0.000000034558 -1699.33997801072 -0.000000004763 -1699.33997801115 -0.000000000439 -1699.33997801111 0.000000000040 -1699.33997801119 -0.000000000075 -1699.33997801 12 1.693660340812e+03 -7.416806241133e+03 2.316992861929e+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. PT23176S Sun Jul 4 17:56:40 2021 GINC-BELVIS25 PAULAPLA 04-Jul-2021 0 Single Point azaconazole CONF7water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1699.339978 RMSD=6.625e-09 Dipole=0.1469861,-1.1951702,-0.5681084 Quadrupole=-2.2549155,-3.9181683,6.1730838,12.6788902,6.1613167,1.1047761 PG=C01 [X(C12H11Cl2N3O2)] 0 0.949948972 -0.7243701284 2.2944009116 0 4.5202711411 -2.6106934782 -1.2600744845 0 -1.4249899847 0.4257484835 -1.4767490924 0 -1.6126027286 -0.4326648863 0.6275098496 0 -1.7476281508 2.4229630005 0.5116940401 0 -2.2243613764 3.2497881244 -0.4620043434 0 -3.7563477966 2.9955575149 1.1828849377 0 -0.7436275753 0.2905518194 -0.2332650998 0 -0.5011026283 1.6930352266 0.3627983207 0 0.5856997885 -0.4454445987 -0.451589606 0 -2.7536902907 -0.1226218968 -1.3386976482 0 -2.5764110318 -1.1090854165 -0.2036295136 0 1.3898371715 -0.9205697726 0.5940479651 0 1.0509537074 -0.649385562 -1.7546844042 0 2.5912192609 -1.5841435944 0.3573604501 0 2.2478498762 -1.3043047023 -2.0232843685 0 -2.6794801057 2.2763662116 1.4700200382 0 3.0034335739 -1.768554566 -0.9554606953 0 -3.4241953665 3.5657286319 -0.0101431663 0 0.1487549666 2.2553968544 -0.3043987155 0 -0.0284220542 1.6138883289 1.3388063826 0 -3.0326278184 -0.5839821601 -2.2852131034 0 -3.4578874716 0.6744658809 -1.0830171678 0 -3.4749225861 -1.2730379385 0.3886207542 0 -2.1689641337 -2.0630251717 -0.5521637974 0 0.4548445091 -0.2884612937 -2.5806163893 0 3.1880502438 -1.9478742825 1.1823275956 0 2.5790302092 -1.449218961 -3.043211271 0 -2.5270766543 1.6624457036 2.3424516012 0 -4.0762195988 4.234350469 -0.550145414