Gaussian 16 GINC-CIBELES04 PAULAPLA Optimization difenoconazole_RR CONF2 water EM64L-G16RevC.01 5-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508596/Gau-23337.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508596/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF2/op #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 difenoconazole_RR CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7322 1.7322 1.395 1.4284 1.4002 1.4192 1.3669 1.371 1.3366 1.4408 1.3347 1.3061 1.3101 1.3469 1.5331 1.5273 1.5378 1.5126 1.0921 1.09 1.0875 1.0889 1.0956 1.392 1.3923 1.0897 1.091 1.0909 1.3854 1.3827 1.0809 1.3863 1.0819 1.3842 1.0817 1.0782 1.0787 1.3866 1.389 1.3857 1.082 1.3857 1.0825 1.3855 1.0812 1.3861 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 107.9646 105.8505 120.0249 121.4252 109.6423 127.9988 102.3345 101.9608 104.9794 108.2755 113.4355 108.7641 110.4226 110.7201 103.2558 112.22 106.9557 113.5478 110.9416 109.6072 111.2897 109.5662 107.8325 109.6219 110.3669 108.0912 104.0343 108.5611 111.1788 113.0601 111.5432 108.4067 123.7051 119.2324 116.8324 111.293 109.5399 111.9066 107.6204 108.4639 107.8639 121.746 116.0947 122.1528 122.3286 119.5577 118.1029 119.1356 119.8202 121.0433 119.1437 120.4629 120.3934 122.0359 117.5354 120.3817 110.5379 123.128 126.3184 115.5129 121.4668 123.0159 117.0694 122.2973 120.5646 119.854 120.1512 119.9937 119.586 121.2367 119.1768 119.4608 119.7537 120.7834 119.663 119.6051 120.7301 119.5704 119.5628 120.8666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -33.439 -149.4814 87.2032 15.3495 -107.3074 132.4602 38.414 154.119 -84.198 -27.8594 -148.5122 92.3237 39.9778 -142.5089 -143.1564 39.8437 -170.6106 -0.8342 94.7369 -143.8643 -26.4431 -73.0161 48.3827 165.8039 1.1666 179.8051 170.0857 -11.2759 0.2653 -178.9958 -0.9192 -179.5041 0.4015 179.6499 -171.5373 67.0964 -51.8514 74.9049 -46.4614 -165.4092 -46.5966 -167.963 73.0893 45.6761 -140.0159 163.1928 -22.4993 -76.2878 98.0202 7.6901 125.2721 -112.2468 129.4576 -112.9605 9.5206 -106.575 11.007 133.4881 -59.5529 -178.4386 61.9871 -176.1823 64.932 -54.6424 59.1284 -59.7573 -179.3317 -3.567 175.462 -178.0009 1.0281 -174.3063 4.4801 0.3882 179.1746 177.2161 -2.4436 -1.8644 178.4759 -0.93 179.1873 -179.7332 0.384 178.7255 1.2816 -1.6192 -179.0631 -177.4842 0.0722 2.3986 179.9551 -176.9243 2.6958 0.1306 179.7507 177.3655 -2.389 0.4681 -179.2863 -0.6632 179.8642 179.7161 0.2435 -0.5266 179.9521 179.2329 -0.2884 -179.5479 0.6064 -0.0808 -179.9265 -179.8546 -0.0089 -0.3387 179.507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2810.7397460444 44 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= 712 RedAO= T EigKep= 1.12D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 8.00D-07 NBFU= 709 Berny optimization. local minimum Step number 44 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00163 0.00478 0.00483 0.00603 0.00738 0.01092 0.01450 0.01667 0.01807 0.01898 0.02188 0.02218 0.02251 0.02260 0.02268 0.02273 0.02277 0.02278 0.02283 0.02297 0.02312 0.02342 0.02352 0.02462 0.02666 0.02689 0.03000 0.03229 0.04213 0.04527 0.04779 0.05076 0.05191 0.05428 0.05648 0.05744 0.05875 0.06573 0.07722 0.07910 0.09206 0.09418 0.10616 0.11190 0.11527 0.12616 0.14255 0.14902 0.15571 0.15756 0.15789 0.15845 0.15949 0.15988 0.16002 0.16020 0.16060 0.16100 0.16172 0.16298 0.18275 0.20074 0.21185 0.22202 0.22774 0.23163 0.23277 0.23667 0.23779 0.23897 0.24436 0.24588 0.24855 0.25006 0.25576 0.26946 0.27660 0.28365 0.29943 0.30662 0.31613 0.32747 0.33244 0.33727 0.33949 0.34562 0.34669 0.34793 0.34845 0.34891 0.34936 0.35449 0.35717 0.35753 0.35779 0.35807 0.35870 0.35910 0.36088 0.36175 0.36283 0.36795 0.37324 0.40722 0.41997 0.42915 0.43443 0.43627 0.44268 0.45841 0.47119 0.47500 0.47810 0.48072 0.48218 0.49192 0.49478 0.51093 0.51548 0.53067 0.53651 0.56026 0.57254 0.60431 0.64069 -3.20171313e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34125 3.34035 2.67543 2.75331 2.68063 2.72071 2.61877 2.63305 2.57683 2.74827 2.54089 2.49521 2.50680 2.57588 2.90587 2.90572 2.91045 2.86573 2.06245 2.05821 2.05384 2.05679 2.06786 2.64483 2.64459 2.06402 2.06778 2.06533 2.62797 2.62370 2.04384 2.62999 2.04345 2.62630 2.04593 2.03695 2.03849 2.62694 2.63301 2.63339 2.04634 2.63010 2.04627 2.62792 2.04531 2.63071 2.04528 1.89039 1.84504 2.08232 2.12358 1.91003 2.23605 1.79145 1.79194 1.83175 1.87626 1.97480 1.88532 1.93418 1.95513 1.80417 1.93795 1.85015 1.99078 1.93788 1.93397 1.95235 1.90841 1.88603 1.88849 1.91808 1.91031 1.81693 1.88115 1.92321 1.97842 1.94441 1.91616 2.16484 2.07681 2.03883 1.93118 1.91352 1.92841 1.89087 1.90281 1.89630 2.12987 2.01980 2.13326 2.13476 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0.00013 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 0.00001 0.00002 0.00001 3.34125 3.34035 2.67544 2.75331 2.68064 2.72070 2.61877 2.63304 2.57683 2.74826 2.54089 2.49522 2.50680 2.57589 2.90586 2.90572 2.91045 2.86574 2.06245 2.05821 2.05384 2.05679 2.06786 2.64483 2.64459 2.06402 2.06778 2.06533 2.62797 2.62370 2.04384 2.62999 2.04345 2.62631 2.04593 2.03695 2.03849 2.62695 2.63301 2.63339 2.04634 2.63010 2.04627 2.62792 2.04532 2.63071 2.04528 1.89041 1.84504 2.08234 2.12359 1.91003 2.23604 1.79145 1.79194 1.83175 1.87626 1.97481 1.88532 1.93418 1.95512 1.80417 1.93795 1.85016 1.99078 1.93788 1.93397 1.95234 1.90841 1.88602 1.88849 1.91807 1.91031 1.81692 1.88117 1.92322 1.97842 1.94440 1.91616 2.16484 2.07680 2.03883 1.93117 1.91352 1.92841 1.89087 1.90281 1.89630 2.12987 2.01980 2.13325 2.13476 2.06848 2.07985 2.07569 2.10198 2.10543 2.07705 2.11474 2.09137 2.12848 2.04716 2.10658 1.92686 2.14251 2.21374 2.00428 2.12494 2.15394 2.04783 2.11827 2.11538 2.08692 2.08945 2.10681 2.08388 2.10011 2.09918 2.07753 2.09909 2.10654 2.08009 2.09785 2.10521 2.08143 2.07926 2.12250 -0.52452 -2.52871 1.58644 0.18518 -1.95658 2.22494 0.66480 2.66267 -1.47270 -0.53537 -2.64116 1.55136 0.62869 -2.55994 -2.36135 0.84217 -2.99587 -0.01685 1.67870 -2.51290 -0.43491 -1.26766 0.82393 2.90191 0.02056 -3.13308 2.98617 -0.16747 0.00818 -3.12575 -0.01440 3.13985 0.00358 3.13736 -3.04042 1.13954 -0.94547 1.27453 -0.82870 -2.91371 -0.86049 -2.96372 1.23446 0.84972 -2.37368 2.90163 -0.32177 -1.27463 1.78516 0.21253 2.25176 -1.85977 2.31877 -1.92519 0.24646 -1.76439 0.27483 2.44649 -1.07032 3.12831 1.03876 -3.10016 1.09847 -0.99108 0.98095 -1.10361 3.09003 -0.03351 3.08249 -3.09493 0.02107 -3.07502 0.05114 -0.00938 3.11678 3.09387 -0.03371 -0.02364 3.13197 0.00062 3.13363 -3.12545 0.00756 3.10696 0.01398 -0.04867 3.14153 -3.09801 -0.00282 0.05205 -3.13595 -3.08240 0.05954 -0.00262 3.13932 3.08766 -0.05762 0.01038 -3.13490 -0.00644 -3.14060 3.13481 0.00065 -0.00890 3.14026 3.13638 0.00235 -3.13348 0.00787 0.00065 -3.14118 3.14121 -0.00015 -0.00798 3.13385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000510 0.000099 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.910808e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7681 1.7676 1.4158 1.457 1.4185 1.4397 1.3858 1.3933 1.3636 1.4543 1.3446 1.3204 1.3265 1.3631 1.5377 1.5376 1.5401 1.5165 1.0914 1.0892 1.0868 1.0884 1.0943 1.3996 1.3995 1.0922 1.0942 1.0929 1.3907 1.3884 1.0816 1.3917 1.0813 1.3898 1.0827 1.0779 1.0787 1.3901 1.3933 1.3935 1.0829 1.3918 1.0828 1.3906 1.0823 1.3921 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.3114 105.7129 119.308 121.6724 109.4369 128.1162 102.6426 102.6705 104.9514 107.5019 113.1477 108.0209 110.8201 112.0204 103.3714 111.0362 106.006 114.0631 111.0323 110.8082 111.8611 109.3436 108.0614 108.2023 109.898 109.4524 104.1027 107.7821 110.192 113.3552 111.4063 109.7879 124.0359 118.9923 116.8161 110.6482 109.6367 110.4899 108.3389 109.0229 108.6499 122.0324 115.726 122.2266 122.3125 118.5148 119.1669 118.9281 120.4344 120.6325 119.0061 121.1656 119.8265 121.952 117.2942 120.6982 110.4011 122.757 126.8378 114.8369 121.7498 123.4117 117.3321 121.3678 121.2027 119.5714 119.7171 120.7115 119.3977 120.3277 120.2743 119.0337 120.2695 120.6953 119.1805 120.1979 120.6202 119.2572 119.1326 121.6103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -30.0579 -144.8896 90.8905 10.6174 -112.0968 127.4869 38.0906 152.56 -84.3789 -30.6702 -151.3229 88.8914 36.0267 -146.6696 -135.2973 48.2495 -171.6515 -0.9644 96.1816 -143.9799 -24.9203 -72.6341 47.2044 166.264 1.1779 -179.5127 171.0962 -9.5945 0.4672 -179.0916 -0.8259 179.8999 0.2067 179.7572 -174.2034 65.2909 -54.1711 73.0246 -47.4812 -166.9431 -49.3028 -169.8086 70.7295 48.6852 -136.0013 166.2507 -18.4357 -73.0311 102.2824 12.17 129.0085 -106.5646 132.8487 -110.3128 14.1141 -101.0991 15.7394 140.1663 -61.3233 179.2404 59.5182 -177.6248 62.9389 -56.7833 56.2055 -63.2308 177.047 -1.9206 176.6125 -177.3276 1.2055 -176.1846 2.9299 -0.5356 178.579 177.2664 -1.9308 -1.3533 179.4495 0.0346 179.5435 -179.0744 0.4345 178.0144 0.801 -2.79 179.9966 -177.5015 -0.1621 2.9829 -179.6777 -176.6096 3.4104 -0.1502 179.8698 176.9113 -3.3009 0.5952 -179.617 -0.369 -179.9428 179.6108 0.0369 -0.51 179.9234 179.702 0.1354 -179.5341 0.4518 0.038 -179.9761 179.977 -0.0089 -0.4583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0562682852 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.204745 0.000000 2.936738 10.784508 0.000000 4.503127 11.264083 2.217280 0.000000 5.057169 5.858690 6.445795 6.292592 0.000000 4.276123 9.755984 3.645886 2.985942 5.937742 0.000000 4.143995 8.555746 4.427059 4.067869 5.293195 1.336608 0.000000 6.076341 9.849979 5.572606 4.260870 6.051894 2.173649 2.243992 0.000000 3.158611 10.230616 1.394972 1.400231 5.690483 2.455595 3.296884 4.223239 0.000000 3.960684 11.607646 1.428424 2.331809 6.825718 4.702114 5.566839 6.376349 2.283748 0.000000 3.527300 10.252746 2.374332 2.385775 6.340334 1.440753 2.422886 3.567606 1.533054 3.569117 0.000000 4.810661 11.811333 2.326470 1.419203 6.603968 4.344591 5.328495 5.597974 2.249513 1.537765 3.569294 0.000000 2.734149 8.916649 2.444066 2.405394 4.167423 2.819479 3.096801 4.161448 1.527339 3.097166 2.517910 2.983901 0.000000 3.887202 11.186206 2.441783 3.525068 6.432615 5.711920 6.340900 7.313385 3.276454 1.512551 4.672021 2.551672 3.465361 0.000000 1.732192 7.852174 3.009435 3.707752 3.656855 3.605173 3.442515 5.001050 2.574895 3.795297 3.269239 4.108147 1.392017 3.756074 0.000000 3.995928 8.893275 3.623068 2.742254 3.617457 3.193257 3.387531 3.762727 2.519596 3.947623 3.402825 3.314381 1.392328 4.249025 2.371915 0.000000 2.651620 6.679351 4.360817 4.824138 2.408490 4.509844 4.026366 5.460518 3.850110 4.986589 4.488407 5.165408 2.431010 4.688696 1.385436 2.758749 0.000000 4.490855 7.883718 4.813411 4.118973 2.352450 4.165196 3.956030 4.314616 3.810715 5.114875 4.576741 4.560313 2.430958 5.113667 2.761097 1.382713 2.403936 0.000000 3.951542 6.697912 5.103241 4.980339 1.366949 4.730782 4.240090 5.141682 4.325056 5.544155 5.017325 5.348101 2.801658 5.295630 2.389880 2.385815 1.386310 1.384204 0.000000 5.478320 10.439051 4.492214 3.151507 6.335934 1.334701 2.183415 1.310115 3.196275 5.285530 2.494982 4.548331 3.537615 6.368206 4.556539 3.423841 5.319953 4.356173 5.219692 0.000000 5.310687 8.655921 5.457642 4.637630 5.370719 2.058717 1.306115 1.346898 4.183573 6.446188 3.440454 5.936090 3.857970 7.227496 4.343745 3.675163 4.671262 4.021989 4.506898 2.064444 0.000000 5.343403 4.489703 7.222815 7.300099 1.371049 6.517969 5.644182 6.643552 6.520877 7.772519 6.963995 7.704510 5.029846 7.367106 4.250336 4.698641 2.902954 3.532634 2.371474 7.037413 5.744193 0.000000 6.300485 3.987326 8.313418 8.499109 2.352197 7.882196 7.015664 8.014604 7.727145 8.766437 8.258108 8.767057 6.222683 8.173479 5.358703 5.903719 3.974095 4.694787 3.532575 8.410655 7.122895 1.386633 0.000000 5.195110 3.989116 7.250899 7.387374 2.417453 6.053190 4.981477 6.154386 6.485284 8.028282 6.619609 8.006670 5.115522 7.821297 4.296755 4.943841 3.136465 3.975912 2.910268 6.646088 5.073655 1.388978 2.410560 0.000000 7.024994 2.699840 9.305886 9.623340 3.627298 8.720461 7.721823 8.841725 8.749832 9.873197 9.129416 9.963237 7.287525 9.293302 6.311282 7.076988 4.960859 5.915290 4.713323 9.312605 7.829626 2.399183 1.385746 2.782763 0.000000 6.043634 2.700199 8.363398 8.653325 3.668429 7.107359 5.931916 7.199249 7.669948 9.217609 7.674055 9.296665 6.363185 8.977962 5.431401 6.295961 4.311916 5.361263 4.263433 7.754939 6.025574 2.397920 2.778299 1.385705 2.410726 0.000000 6.899540 1.732217 9.316832 9.681088 4.126703 8.371509 7.244418 8.476056 8.713618 10.064972 8.860694 10.189307 7.336659 9.645501 6.330410 7.233414 5.087681 6.181670 4.995000 9.014833 7.346774 2.757488 2.393462 2.396368 1.385545 1.386100 0.000000 4.691176 12.579292 2.035408 2.983336 7.911579 5.347175 6.315179 7.087920 3.076292 1.092075 4.098904 2.181240 4.113447 2.142204 4.779602 4.983748 6.014636 6.189269 6.625869 5.905820 7.226486 8.834961 9.821051 9.052050 10.904322 10.210436 11.070168 0.000000 4.392566 11.309875 2.685037 2.540995 7.384904 2.077401 3.242070 3.984943 2.158824 3.725488 1.089959 3.687812 3.451739 5.042321 4.289796 4.252944 5.549019 5.509806 6.054081 2.762212 4.114131 8.044324 9.340325 7.695229 10.219115 8.736125 9.938278 3.987028 0.000000 2.932226 9.794697 2.577457 3.315417 6.420586 2.053768 2.522365 4.206192 2.166398 3.966381 1.087469 4.318927 2.871352 4.890712 3.150308 3.973860 4.361304 4.984980 5.137569 3.320477 3.756111 6.860692 8.114368 6.398901 8.866247 7.322493 8.504334 4.453949 1.762595 0.000000 5.823157 12.878110 3.130182 2.045390 7.596289 5.004155 6.112733 6.123425 3.141064 2.205025 4.246653 1.088883 4.027622 3.256954 5.188003 4.241505 6.245955 5.483293 6.367026 5.021601 6.639826 8.733848 9.794201 9.042540 11.010886 10.343898 11.248426 2.362641 4.110769 5.064885 0.000000 5.007703 11.444155 3.030887 2.082743 5.983322 4.790905 5.608091 5.784589 2.792546 2.191395 4.228739 1.095552 2.964026 2.578315 4.032244 2.950446 4.850212 3.998577 4.833724 4.915503 6.095809 7.177576 8.161533 7.645954 9.422725 8.975955 9.774911 2.989965 4.538620 4.955865 1.771795 0.000000 3.665865 11.165801 2.722787 4.322476 6.860718 6.186911 6.728221 7.957356 3.816533 2.161539 5.032940 3.498265 4.023727 1.089677 3.999414 5.001796 4.929411 5.797891 5.759260 7.003937 7.736945 7.644922 8.382536 8.040199 9.402869 9.090605 9.714338 2.488297 5.398801 5.027946 4.165757 3.648356 0.000000 4.960242 12.003576 3.371768 4.078710 7.052670 6.572263 7.269995 8.043354 4.136419 2.140546 5.571573 2.832896 4.338576 1.090995 4.727320 4.902815 5.546204 5.717892 5.999082 7.090351 8.074024 8.072200 8.801252 8.646758 9.975526 9.832821 10.434418 2.466808 5.846822 5.888907 3.253453 2.692533 1.759946 0.000000 3.531932 10.265007 2.750648 3.570145 5.386797 5.489186 5.943041 6.927509 3.204386 2.170032 4.655621 2.789454 2.901139 1.090877 3.059895 3.541870 3.786402 4.209502 4.307377 6.135734 6.755109 6.347970 7.126327 6.889256 8.279215 8.069255 8.689234 3.064449 5.230237 4.870381 3.681840 2.473474 1.769280 1.763647 0.000000 4.872803 9.825706 3.891979 2.369194 4.469132 3.231302 3.714569 3.485735 2.701531 4.035192 3.535839 3.020269 2.142838 4.564771 3.359285 1.080908 3.839454 2.118567 3.355655 3.068170 3.791383 5.607201 6.804759 5.847214 8.001597 7.203499 8.164154 4.978176 4.174508 4.338498 3.750154 2.672848 5.445722 5.072831 4.014306 0.000000 2.755800 5.955126 5.033683 5.789253 2.679527 5.336916 4.720020 6.341293 4.713708 5.699226 5.254186 6.070652 3.402894 5.242496 2.140235 3.840445 1.081876 3.389810 2.153875 6.244787 5.416800 2.709241 3.548700 2.898201 4.350570 3.828881 4.454956 6.674909 6.312784 4.937945 7.158757 5.776609 5.286743 6.109566 4.363479 4.921218 0.000000 5.572234 8.157108 5.730055 4.726854 2.578942 4.809227 4.606181 4.490705 4.662027 5.909604 5.390263 5.145416 3.406846 5.920885 3.842762 2.144426 3.385742 1.081710 2.145039 4.726360 4.380440 3.805115 4.862234 4.350771 6.108195 5.710413 6.455514 6.965268 6.254251 5.898264 5.952921 4.477020 6.686970 6.399328 5.018935 2.440387 4.287485 0.000000 6.068694 11.453425 4.550414 2.886845 7.071385 2.125294 3.210222 2.133578 3.354579 5.139217 2.827539 4.231136 3.990935 6.355192 5.178342 3.845903 6.044619 4.919841 5.921274 1.078198 3.121461 7.889535 9.242078 7.605233 10.214279 8.759952 9.990711 5.631603 2.739889 3.809080 4.482259 4.689773 7.062691 6.960770 6.254415 3.237231 7.016694 5.219096 0.000000 5.827711 7.966008 6.366379 5.634036 5.248972 3.097836 2.083347 2.135628 5.120923 7.365432 4.426062 6.881675 4.583703 8.028997 4.849185 4.300399 4.899149 4.321164 4.627111 3.105853 1.078670 5.421390 6.757328 4.603468 7.334271 5.416253 6.748239 8.191243 5.145404 4.602347 7.625501 6.948176 8.507462 8.887697 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3.377942 2.139233 3.863937 1.081180 3.392809 2.149894 11.722152 11.232117 9.870008 11.861943 10.232424 10.089439 10.642286 8.993325 8.930836 5.214221 6.971026 11.249317 8.404299 2.463224 4.946265 0.000000 6.281355 2.852247 8.626201 8.945953 4.549131 7.079525 5.818877 7.149324 7.913178 9.605134 7.707200 9.709501 6.731821 9.493187 5.827339 6.755162 4.882570 5.957087 4.954104 7.754120 5.900531 3.376735 3.859411 2.137567 3.392301 1.081120 2.149788 10.555734 8.728939 7.280271 10.743345 9.493351 9.571332 10.407151 8.650887 7.627876 4.430891 6.342511 8.801349 5.206610 4.941436 2.447515 4.289395 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3118837 0.0883251 0.0804723 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.164030 0.000000 3.033387 10.845421 0.000000 4.585579 11.346923 2.247875 0.000000 5.107399 5.913577 6.480944 6.334308 0.000000 4.281493 9.968126 3.680540 2.986477 6.116085 0.000000 4.162133 8.797518 4.509569 4.106539 5.528849 1.363597 0.000000 6.128242 10.181400 5.638751 4.281338 6.352897 2.193428 2.261310 0.000000 3.206244 10.298774 1.415778 1.418528 5.729383 2.478923 3.356122 4.278546 0.000000 4.170511 11.732446 1.456990 2.350632 6.916568 4.743516 5.678332 6.450185 2.328823 0.000000 3.510304 10.381602 2.382952 2.392996 6.436734 1.454319 2.461087 3.602969 1.537719 3.583251 0.000000 4.950267 11.883239 2.352182 1.439735 6.632108 4.372683 5.405503 5.653251 2.278429 1.540146 3.587988 0.000000 2.776711 8.963556 2.465827 2.434564 4.194863 2.897879 3.211652 4.293313 1.537641 3.180168 2.549895 3.023590 0.000000 4.179225 11.373800 2.451280 3.576798 6.604059 5.824846 6.542709 7.488868 3.350363 1.516482 4.724179 2.564451 3.611124 0.000000 1.768111 7.858824 3.053943 3.751321 3.681332 3.667526 3.541558 5.121308 2.594656 3.930727 3.287565 4.180333 1.399583 3.977239 0.000000 4.044752 8.972263 3.629376 2.752475 3.641528 3.334770 3.569107 3.992461 2.531559 3.981312 3.474333 3.303987 1.399455 4.345113 2.384222 0.000000 2.682306 6.677682 4.400040 4.866731 2.428713 4.610847 4.172051 5.639133 3.874445 5.113058 4.531444 5.226277 2.443075 4.910045 1.390660 2.773578 0.000000 4.539254 7.971601 4.823617 4.134245 2.370282 4.337887 4.184544 4.610954 3.830043 5.156561 4.664665 4.549350 2.441997 5.223820 2.774053 1.388402 2.417287 0.000000 3.989161 6.749185 5.124139 5.007257 1.385794 4.878500 4.445265 5.397547 4.345479 5.625227 5.087995 5.368926 2.810560 5.460374 2.396501 2.393838 1.391729 1.389781 0.000000 5.510781 10.701596 4.526792 3.146376 6.555664 1.344580 2.210776 1.326543 3.227414 5.312203 2.517334 4.568838 3.635814 6.475774 4.641543 3.601543 5.449124 4.573039 5.403937 0.000000 5.363694 8.982574 5.554592 4.685816 5.692552 2.095477 1.320410 1.363099 4.259961 6.570113 3.490771 6.026511 4.006737 7.459082 4.480284 3.914872 4.869465 4.334559 4.786983 2.100236 0.000000 5.357994 4.522123 7.267496 7.358738 1.393348 6.714661 5.894177 6.965928 6.571202 7.877349 7.074523 7.750322 5.063449 7.546653 4.262060 4.745208 2.900759 3.581463 2.398375 7.279096 6.084387 0.000000 6.213956 4.026221 8.261592 8.505981 2.377502 8.044605 7.241262 8.353121 7.708658 8.780267 8.304640 8.747077 6.195363 8.246602 5.294431 5.915999 3.905302 4.726520 3.528540 8.641323 7.469697 1.390118 0.000000 5.294671 4.025572 7.397589 7.497787 2.429793 6.289739 5.256473 6.449348 6.608718 8.223299 6.804700 8.116811 5.210656 8.096826 4.382903 5.025832 3.199357 4.041243 2.963790 6.897425 5.395100 1.393330 2.425011 0.000000 6.923357 2.731511 9.265946 9.641296 3.658086 8.891730 7.949558 9.185074 8.741967 9.900269 9.186409 9.956263 7.269324 9.377536 6.250533 7.102848 4.897619 5.961187 4.720524 9.552395 8.176503 2.405489 1.393531 2.799751 0.000000 6.101660 2.731019 8.496370 8.758270 3.690093 7.334839 6.188335 7.490724 7.781754 9.402541 7.848390 9.401247 6.443597 9.239120 5.491487 6.375346 4.347895 5.430190 4.309915 8.003427 6.331776 2.404631 2.796818 1.391789 2.429242 0.000000 6.855578 1.767640 9.352689 9.734359 4.146104 8.562295 7.475569 8.789577 8.755289 10.162651 8.965947 10.230371 7.356743 9.810007 6.315312 7.278982 5.060009 6.233643 5.013484 9.253478 7.666061 2.754495 2.399336 2.400912 1.390636 1.392110 0.000000 4.888873 12.699262 2.047171 2.957304 8.000151 5.303843 6.347542 7.064772 3.078231 1.091400 4.042245 2.183975 4.167730 2.160273 4.896998 4.995566 6.133463 6.216930 6.698871 5.836722 7.261735 8.936425 9.836521 9.238056 10.930884 10.388033 11.164063 0.000000 4.367161 11.449524 2.651948 2.524110 7.472414 2.085819 3.276943 4.010343 2.144104 3.666500 1.089158 3.665497 3.468438 5.008618 4.297233 4.310490 5.581419 5.586299 6.113919 2.773847 4.157098 8.152119 9.379993 7.886317 10.273569 8.922441 10.050308 3.842463 0.000000 2.866595 9.900934 2.587822 3.325024 6.495754 2.067940 2.554564 4.239341 2.164123 3.995176 1.086845 4.340884 2.878503 4.947897 3.140258 4.021308 4.378517 5.050567 5.185733 3.343839 3.800536 6.947933 8.124691 6.581235 8.887321 7.493181 8.588473 4.426235 1.776494 0.000000 5.974059 12.941228 3.181243 2.052949 7.602843 5.005898 6.159372 6.124091 3.173590 2.210375 4.265398 1.088408 4.059513 3.253360 5.257340 4.211813 6.299154 5.447783 6.370193 4.997170 6.684142 8.762992 9.763064 9.132560 10.994368 10.432683 11.278120 2.379495 4.095537 5.096868 0.000000 5.099573 11.454136 3.008811 2.087543 5.958064 4.809722 5.669910 5.859433 2.777080 2.190816 4.220809 1.094263 2.951725 2.600331 4.051932 2.887543 4.859212 3.932983 4.801342 4.950121 6.189375 7.166154 8.093124 7.685551 9.364734 9.009574 9.754284 3.017306 4.503264 4.936975 1.785621 0.000000 4.020069 11.419794 2.727423 4.366390 7.093172 6.303640 6.948565 8.138147 3.891752 2.158899 5.080775 3.506207 4.188986 1.092232 4.265604 5.123513 5.209477 5.948532 5.977059 7.109138 7.985260 7.888539 8.509585 8.393289 9.542180 9.430929 9.947175 2.483263 5.345678 5.089871 4.156454 3.668222 0.000000 5.255760 12.185960 3.392450 4.115081 7.206458 6.663540 7.451079 8.191097 4.199635 2.147631 5.612791 2.834104 4.465754 1.094223 4.935592 4.971787 5.759117 5.799238 6.146325 7.170356 8.281862 8.237852 8.870374 8.898876 10.057051 10.075911 10.590275 2.513445 5.803337 5.940849 3.231959 2.722135 1.772673 0.000000 3.760912 10.425189 2.711326 3.625689 5.558900 5.624509 6.165264 7.155210 3.257371 2.157433 4.705782 2.798983 3.036785 1.092924 3.258953 3.649715 3.995714 4.333184 4.474988 6.286829 7.026882 6.517088 7.187590 7.145592 8.346861 8.304160 8.830204 3.066660 5.206669 4.906331 3.679832 2.483437 1.779223 1.776701 0.000000 4.911273 9.928340 3.870132 2.342786 4.503751 3.358910 3.874251 3.718478 2.690774 4.011180 3.594720 2.959211 2.138542 4.595781 3.365232 1.081554 3.855062 2.135667 3.371915 3.248687 4.015247 5.669973 6.844406 5.934285 8.055819 7.293931 8.231223 4.927803 4.223036 4.375965 3.664584 2.573230 5.494952 5.072377 4.068762 0.000000 2.785650 5.898313 5.089600 5.840298 2.687791 5.417606 4.834122 6.491155 4.743956 5.855972 5.287977 6.152528 3.418584 5.503765 2.150986 3.854915 1.081348 3.398808 2.154031 6.352592 5.579640 2.666841 3.428909 2.926845 4.227922 3.823166 4.373426 6.832456 6.338283 4.946241 7.237184 5.807385 5.623309 6.372570 4.599083 4.936393 0.000000 5.621189 8.260708 5.739800 4.744397 2.580949 5.006823 4.855004 4.842892 4.688367 5.934103 5.497049 5.121358 3.423583 6.004297 3.856646 2.157693 3.394901 1.082661 2.144856 4.982769 4.732323 3.853481 4.921599 4.391304 6.182729 5.767768 6.518996 6.976390 6.354438 5.981985 5.896723 4.401395 6.810287 6.447115 5.121198 2.475871 4.289082 0.000000 6.090463 11.687598 4.552504 2.854561 7.245338 2.130298 3.237020 2.153179 3.362414 5.110407 2.840594 4.211838 4.056891 6.393007 5.235721 3.978518 6.139380 5.085959 6.060403 1.077905 3.157290 8.089241 9.427277 7.822036 10.412392 8.979212 10.195183 5.505443 2.745831 3.825772 4.417975 4.695038 7.089421 6.968894 6.339811 3.379532 7.096218 5.426870 0.000000 5.893482 8.368725 6.475621 5.687861 5.640260 3.135791 2.099081 2.154307 5.203522 7.511416 4.478199 6.984202 4.742483 8.297960 5.005823 4.551284 5.133741 4.671804 4.958566 3.141723 1.078721 5.841457 7.203662 4.986097 7.781682 5.784728 7.151401 8.249618 5.189596 4.650535 7.678065 7.056355 8.801896 9.134361 7.777040 4.749375 5.719439 4.964274 4.170247 0.000000 6.570656 4.889037 8.405117 8.633990 2.584636 8.536047 7.866309 8.887288 7.931341 8.752407 8.702440 8.705766 6.414132 8.075707 5.588253 6.065301 4.231320 4.857310 3.761097 9.092699 8.114256 2.144175 1.082876 3.400342 2.157756 3.879572 3.388395 9.813136 9.751859 8.588735 9.691091 7.958063 8.363902 8.587910 6.994876 6.951559 3.840988 4.974043 9.794012 7.938697 0.000000 4.955305 4.882498 6.845595 6.793866 2.678246 5.336227 4.252297 5.406221 5.931533 7.747371 5.980699 7.560273 4.624358 7.813597 3.964617 4.434539 3.017340 3.612566 2.779989 5.903975 4.324752 2.153505 3.403975 1.082840 3.882557 2.151553 3.386852 8.734534 7.044182 5.807836 8.545774 7.219102 8.163514 8.650377 6.928952 5.279319 3.027790 4.010882 6.861198 3.906318 4.289518 0.000000 7.736214 2.872862 10.106491 10.555122 4.527690 9.927552 9.008611 10.252768 9.660430 10.678387 10.165787 10.781737 8.186200 10.042795 7.139791 8.026951 5.790405 6.870139 5.633178 10.599958 9.255106 3.389290 2.152653 3.882075 1.082334 3.409163 2.154524 11.702595 11.248956 9.848676 11.816837 10.150672 10.162865 10.672914 9.007098 8.978832 5.068906 7.056305 11.441777 8.863032 2.492146 4.964887 0.000000 6.400970 2.870087 8.833077 9.094307 4.574403 7.339796 6.091260 7.423632 8.080691 9.854247 7.940542 9.863853 6.856895 9.817678 5.937111 6.863350 4.956740 6.042315 5.019004 8.015403 6.187775 3.388917 3.879116 2.150310 3.408398 1.082314 2.155049 10.796391 8.982819 7.525512 10.881398 9.567888 9.982477 10.708779 8.941345 7.742472 4.468245 6.404597 9.041458 5.531077 4.961883 2.482083 4.301084 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2991136 0.0860737 0.0781877 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= 729 725 729 729 729 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2771.9452080340 44 44 44 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 -0.0544493407 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 739 A 712 A 712 1142 739 105 105 2771.5815673077 44 44 44 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 -0.0549356864 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 739 A 712 A 712 1142 739 105 105 2777.0250067720 44 44 44 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 -0.0550451600 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 739 A 712 A 712 1142 739 105 105 2775.0951875725 44 44 44 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 -0.0548646331 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 739 A 712 A 712 1142 739 105 105 2776.3269094061 44 44 44 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 -0.0548527876 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 739 A 712 A 712 1142 739 105 105 2776.7251792112 44 44 44 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 -0.0548544270 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 739 A 712 A 712 1142 739 105 105 2776.8390103738 44 44 44 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 -0.0548294428 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 739 A 712 A 712 1142 739 105 105 2776.6401024141 44 44 44 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 -0.0547984005 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 739 A 712 A 712 1142 739 105 105 2776.2437678182 44 44 44 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 -0.0547808735 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 739 A 712 A 712 1142 739 105 105 2775.9890071915 44 44 44 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 -0.0547691040 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 739 A 712 A 712 1142 739 105 105 2775.8813758829 44 44 44 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 -0.0547647105 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 739 A 712 A 712 1142 739 105 105 2775.6671891593 44 44 44 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 -0.0547533837 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 739 A 712 A 712 1142 739 105 105 2775.4792205720 44 44 44 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 -0.0547432141 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 739 A 712 A 712 1142 739 105 105 2775.0912183256 44 44 44 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 -0.0547207381 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 739 A 712 A 712 1142 739 105 105 2775.7839097042 44 44 44 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 -0.0547593522 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 739 A 712 A 712 1142 739 105 105 2774.6510508279 44 44 44 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 -0.0546996291 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 739 A 712 A 712 1142 739 105 105 2773.1342378331 44 44 44 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 -0.0546227380 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 739 A 712 A 712 1142 739 105 105 2769.9348964696 44 44 44 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 -0.0544265557 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 739 A 712 A 712 1142 739 105 105 2773.5199347274 44 44 44 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 -0.0541016952 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 739 A 712 A 712 1142 739 105 105 2777.1912276251 44 44 44 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 -0.0542556989 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 739 A 712 A 712 1142 739 105 105 2775.7975024642 44 44 44 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 -0.0545675450 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 739 A 712 A 712 1142 739 105 105 2779.7469019422 44 44 44 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 -0.0549298402 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 739 A 712 A 712 1142 739 105 105 2777.0949415785 44 44 44 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 -0.0547341146 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 739 A 712 A 712 1142 739 105 105 2779.5821819605 44 44 44 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 -0.0548946718 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 739 A 712 A 712 1142 739 105 105 2773.1370240347 44 44 44 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 -0.0546228839 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 739 A 712 A 712 1142 739 105 105 2759.8476159918 44 44 44 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 -0.0540888965 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 739 A 712 A 712 1142 739 105 105 2769.4560156787 44 44 44 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 -0.0544624063 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 739 A 712 A 712 1142 739 105 105 2771.7453172078 44 44 44 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 -0.0545607669 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 739 A 712 A 712 1142 739 105 105 2773.9563555640 44 44 44 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 -0.0546690854 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 739 A 712 A 712 1142 739 105 105 2774.6008552036 44 44 44 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 -0.0546936347 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 739 A 712 A 712 1142 739 105 105 2770.6084335514 44 44 44 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 -0.0545172189 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 739 A 712 A 712 1142 739 105 105 2772.5340146414 44 44 44 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 -0.0546010412 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 739 A 712 A 712 1142 739 105 105 2773.8012577132 44 44 44 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 -0.0546552462 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 739 A 712 A 712 1142 739 105 105 2773.2561285815 44 44 44 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 -0.0545902510 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 739 A 712 A 712 1142 739 105 105 2773.1077261812 44 44 44 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 -0.0546106710 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 739 A 712 A 712 1142 739 105 105 2772.9892232179 44 44 44 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 -0.0546094210 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 739 A 712 A 712 1142 739 105 105 2773.3842442710 44 44 44 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 -0.0546305292 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 739 A 712 A 712 1142 739 105 105 2772.4146773327 44 44 44 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 -0.0546009882 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 739 A 712 A 712 1142 739 105 105 2772.8433219954 44 44 44 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 -0.0546070623 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 739 A 712 A 712 1142 739 105 105 2773.1781952084 44 44 44 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 -0.0546224018 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 739 A 712 A 712 1142 739 105 105 2773.1974999155 44 44 44 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 -0.0546235682 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 739 A 712 A 712 1142 739 105 105 2772.8470000149 44 44 44 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 -0.0546077450 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 739 A 712 A 712 1142 739 105 105 2773.1709738466 44 44 44 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 -0.0546220052 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= 712 RedAO= T EigKep= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 8.91D-07 NBFU= 709 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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37491864618 -2044.62720948851 -0.252290842333 -2044.92806552899 -0.300856040482 -2044.94760558355 -0.019540054562 -2044.96032098130 -0.012715397741 -2044.96077437103 -0.000453389733 -2044.96084452701 -0.000070155982 -2044.96084752896 -0.000003001947 -2044.96084781804 -0.000000289079 -2044.96084786629 -0.000000048251 -2044.96084786982 -0.000000003527 -2044.96084787024 -0.000000000424 -2044.96084787051 -0.000000000275 -2044.96084787045 0.000000000067 -2044.96084787051 -0.000000000065 -2044.96084787 15 2.039028978396e+03 -1.043046807073e+04 3.535786577180e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. -1.91665465e+00 -1.55952158e+00 8.74178837e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000252395 -0.005273923 0.015415079 -0.013323803 0.001571908 0.007713381 0.001787972 -0.003503009 0.015414125 0.007043512 0.013126275 -0.007325192 -0.000428867 -0.002586633 -0.012267763 0.012279256 -0.003472598 0.002789249 -0.014014239 -0.005597558 0.011306102 -0.002761077 0.010889484 -0.010121288 -0.010126331 0.007342655 0.002914141 0.007594877 -0.009485426 -0.005781278 0.005030242 -0.001652531 0.007623627 0.006226827 -0.008472006 -0.008320139 -0.000243969 -0.000701561 -0.001768519 -0.002584776 -0.004386624 -0.000540811 -0.001524241 0.001310339 -0.006048576 0.002711779 0.002219868 -0.004584399 -0.003445222 -0.003337716 0.002387750 0.000733141 0.001215469 -0.004606067 0.006415747 0.001585101 0.002919595 0.016218222 -0.000139970 -0.004491771 -0.016549828 0.009200230 -0.002826045 -0.006798853 -0.000193094 0.004639170 -0.000282498 -0.003099194 -0.003706507 0.003218206 0.004433831 0.001383954 -0.003569668 -0.003780195 -0.001596452 0.000401066 0.003753528 0.003266949 0.006826475 -0.000756544 -0.004050385 -0.000165090 0.001121581 0.000935025 0.000728694 -0.001214568 -0.002026313 -0.000797425 -0.001697473 -0.000733427 0.000515864 0.001146711 0.000602234 -0.001599691 0.000767923 0.000911797 0.000254483 -0.000032422 0.002349878 0.001720327 -0.000741577 -0.001686952 -0.001015436 0.001751370 -0.000153376 0.001740419 0.000112717 0.001271546 -0.000744152 0.000737677 -0.000766170 -0.001419152 -0.000020602 -0.000509353 0.000145271 -0.001322728 0.000539351 -0.000513314 -0.000062190 -0.000004084 0.001389477 -0.000259546 -0.000636447 0.001114914 -0.000824771 -0.000902462 -0.001203290 -0.000367375 0.000180714 -0.000733455 0.000695167 0.000890108 0.016549828 0.005301902 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96646797753 -2044.96660505400 -0.000137076468 -2044.96660477410 0.000000279901 -2044.96660628122 -0.000001507117 -2044.96660630340 -0.000000022189 -2044.96660631596 -0.000000012559 -2044.96660631647 -0.000000000504 -2044.96660631667 -0.000000000197 -2044.96660631660 0.000000000065 -2044.96660631668 -0.000000000078 -2044.96660632 10 2.038171000335e+03 -1.035480535807e+04 3.498542419001e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT333118S Tue Jul 6 05:51:09 2021 -1.85377092e+00 -1.77082497e+00 9.83644645e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9666063 5.32E-9 1.638E-6 10.3612814,-6.3234598,-4.0378217,-6.0752882,-1.1134913,8.2293496 C01 [X(C19H17Cl2N3O3)] 1.9406467 -1.6311961 -1.0549571 -0.000000837 -0.000002202 -0.000000436 -0.000000144 0.000000532 -0.000000135 0.000000661 -0.000003473 -0.000003665 0.000001266 -0.000001725 -0.000002114 -0.000002046 0.000002439 0.000000260 0.000002296 -0.000003454 0.000004603 -0.000000274 -0.000002250 0.000001579 0.000000260 -0.000000563 0.000001727 -0.000001132 -0.000000751 0.000002592 0.000000358 -0.000000966 0.000000318 0.000001759 -0.000001561 -0.000000346 -0.000000430 0.000002535 -0.000001041 -0.000000693 0.000000015 -0.000001114 -0.000001572 -0.000001159 -0.000003199 -0.000000177 0.000000309 -0.000001181 0.000002116 0.000002200 0.000002040 0.000001082 -0.000000949 0.000001639 -0.000002592 0.000000423 0.000000038 0.000002551 0.000000471 -0.000002459 -0.000000716 0.000000218 0.000002253 0.000001212 0.000002157 0.000004695 0.000001194 0.000002302 -0.000001016 -0.000000267 0.000001903 -0.000001434 -0.000000716 0.000000688 0.000001291 -0.000001013 0.000002067 0.000000032 0.000001235 0.000000960 0.000000240 -0.000000036 0.000000396 -0.000000335 -0.000000425 -0.000001448 -0.000001742 0.000000411 -0.000002223 0.000002233 -0.000000337 -0.000002905 0.000000272 0.000000153 -0.000000124 -0.000000664 -0.000000694 0.000000372 -0.000001081 -0.000000690 -0.000001568 -0.000003260 -0.000000826 0.000000092 -0.000003504 -0.000000716 -0.000000203 -0.000002574 -0.000000483 0.000000966 0.000000311 -0.000000545 -0.000000362 -0.000001816 0.000000087 0.000002911 0.000000584 0.000000447 -0.000000465 0.000002891 0.000000731 -0.000000231 0.000003404 -0.000000434 0.000002390 -0.000001813 0.000000019 0.000000787 0.000001286 0.000000041 0.000001589 -0.000001688 -0.000000081 -0.000000141 0.000002326 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES04 PAULAPLA Optimization difenoconazole_RR CONF2 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RR CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7681 1.7676 1.4158 1.457 1.4185 1.4397 1.3858 1.3933 1.3636 1.4543 1.3446 1.3204 1.3265 1.3631 1.5377 1.5376 1.5401 1.5165 1.0914 1.0892 1.0868 1.0884 1.0943 1.3996 1.3995 1.0922 1.0942 1.0929 1.3907 1.3884 1.0816 1.3917 1.0813 1.3898 1.0827 1.0779 1.0787 1.3901 1.3933 1.3935 1.0829 1.3918 1.0828 1.3906 1.0823 1.3921 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -30.0579 -144.8896 90.8905 10.6174 -112.0968 127.4869 38.0906 152.56 -84.3789 -30.6702 -151.3229 88.8914 36.0267 -146.6696 -135.2973 48.2495 -171.6515 -0.9644 96.1816 -143.9799 -24.9203 -72.6341 47.2044 166.264 1.1779 -179.5127 171.0962 -9.5945 0.4672 -179.0916 -0.8259 179.8999 0.2067 179.7572 -174.2034 65.2909 -54.1711 73.0246 -47.4812 -166.9431 -49.3028 -169.8086 70.7295 48.6852 -136.0013 166.2507 -18.4357 -73.0311 102.2824 12.17 129.0085 -106.5646 132.8487 -110.3128 14.1141 -101.0991 15.7394 140.1663 -61.3233 179.2404 59.5182 -177.6248 62.9389 -56.7833 56.2055 -63.2308 177.047 -1.9206 176.6125 -177.3276 1.2055 -176.1846 2.9299 -0.5356 178.579 177.2664 -1.9308 -1.3533 179.4495 0.0346 179.5435 -179.0744 0.4345 178.0144 0.801 -2.79 179.9966 -177.5015 -0.1621 2.9829 -179.6777 -176.6096 3.4104 -0.1502 179.8698 176.9113 -3.3009 0.5952 -179.617 -0.369 -179.9428 179.6108 0.0369 -0.51 179.9234 179.702 0.1354 -179.5341 0.4518 0.038 -179.9761 179.977 -0.0089 -0.4583 179.5558 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00136 0.00166 0.00289 0.00400 0.00474 0.00763 0.00843 0.01020 0.01415 0.01547 0.01677 0.01748 0.01766 0.01803 0.01846 0.02066 0.02141 0.02326 0.02365 0.02401 0.02515 0.02655 0.02687 0.02764 0.02887 0.02994 0.03084 0.03451 0.03638 0.03649 0.04230 0.04248 0.04410 0.04758 0.04930 0.05075 0.05180 0.05756 0.06016 0.06801 0.07240 0.08143 0.08570 0.09256 0.10420 0.10782 0.10810 0.10887 0.11123 0.11305 0.11670 0.11831 0.11850 0.11952 0.12080 0.12212 0.12355 0.12381 0.14027 0.14865 0.14995 0.15307 0.15830 0.17413 0.17493 0.17514 0.18163 0.19311 0.19540 0.19690 0.21235 0.21329 0.21560 0.22200 0.22366 0.23076 0.23852 0.24143 0.24395 0.24623 0.25002 0.25279 0.27636 0.28393 0.28625 0.29442 0.30533 0.30977 0.31979 0.33139 0.33345 0.33421 0.33558 0.33951 0.34061 0.34346 0.34630 0.35171 0.35355 0.35935 0.36017 0.36212 0.36235 0.36292 0.36316 0.36494 0.36673 0.37169 0.37558 0.37845 0.38429 0.39924 0.40613 0.41514 0.41998 0.42842 0.45122 0.45999 0.46582 0.46754 0.48527 0.48924 0.50428 0.51099 0.52011 0.55054 Angle between quadratic step and forces= 71.30 degrees. 1 2 0.00007573 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34125 3.34035 2.67543 2.75331 2.68063 2.72071 2.61877 2.63305 2.57683 2.74827 2.54089 2.49521 2.50680 2.57588 2.90587 2.90572 2.91045 2.86573 2.06245 2.05821 2.05384 2.05679 2.06786 2.64483 2.64459 2.06402 2.06778 2.06533 2.62797 2.62370 2.04384 2.62999 2.04345 2.62630 2.04593 2.03695 2.03849 2.62694 2.63301 2.63339 2.04634 2.63010 2.04627 2.62792 2.04531 2.63071 2.04528 1.89039 1.84504 2.08232 2.12358 1.91003 2.23605 1.79145 1.79194 1.83175 1.87626 1.97480 1.88532 1.93418 1.95513 1.80417 1.93795 1.85015 1.99078 1.93788 1.93397 1.95235 1.90841 1.88603 1.88849 1.91808 1.91031 1.81693 1.88115 1.92321 1.97842 1.94441 1.91616 2.16484 2.07681 2.03883 1.93118 1.91352 1.92841 1.89087 1.90281 1.89630 2.12987 2.01980 2.13326 2.13476 2.06847 2.07986 2.07569 2.10198 2.10544 2.07705 2.11474 2.09137 2.12846 2.04717 2.10658 1.92686 2.14251 2.21374 2.00428 2.12493 2.15394 2.04783 2.11827 2.11539 2.08691 2.08946 2.10681 2.08388 2.10011 2.09918 2.07753 2.09910 2.10653 2.08009 2.09785 2.10522 2.08143 2.07926 2.12250 -0.52461 -2.52880 1.58634 0.18531 -1.95646 2.22507 0.66481 2.66268 -1.47269 -0.53530 -2.64108 1.55145 0.62878 -2.55987 -2.36138 0.84211 -2.99588 -0.01683 1.67869 -2.51292 -0.43494 -1.26770 0.82387 2.90185 0.02056 -3.13309 2.98619 -0.16746 0.00815 -3.12574 -0.01441 3.13985 0.00361 3.13736 -3.04042 1.13954 -0.94546 1.27452 -0.82870 -2.91371 -0.86050 -2.96372 1.23446 0.84972 -2.37367 2.90162 -0.32176 -1.27463 1.78517 0.21241 2.25162 -1.85990 2.31865 -1.92532 0.24634 -1.76451 0.27470 2.44636 -1.07029 3.12833 1.03879 -3.10014 1.09849 -0.99106 0.98097 -1.10359 3.09005 -0.03352 3.08247 -3.09495 0.02104 -3.07500 0.05114 -0.00935 3.11679 3.09388 -0.03370 -0.02362 3.13198 0.00060 3.13362 -3.12544 0.00758 3.10694 0.01398 -0.04869 3.14153 -3.09799 -0.00283 0.05206 -3.13597 -3.08242 0.05952 -0.00262 3.13932 3.08768 -0.05761 0.01039 -3.13491 -0.00644 -3.14060 3.13480 0.00064 -0.00890 3.14026 3.13639 0.00236 -3.13346 0.00789 0.00066 -3.14118 3.14119 -0.00016 -0.00800 3.13384 0.00000 -0.00000 0.00000 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0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00003 -0.00000 -0.00001 0.00010 0.00013 0.00013 0.00011 0.00014 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00002 0.00002 0.00004 0.00002 0.00002 0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 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-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00005 -0.00003 0.00003 0.00003 -0.00000 -0.00001 0.00010 0.00013 0.00013 0.00011 0.00014 0.00014 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00001 0.00005 0.00002 0.00002 0.00004 0.00002 0.00002 0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00004 0.00004 0.00002 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 3.34125 3.34035 2.67543 2.75330 2.68064 2.72070 2.61877 2.63304 2.57683 2.74827 2.54089 2.49521 2.50680 2.57588 2.90586 2.90572 2.91046 2.86574 2.06245 2.05821 2.05384 2.05679 2.06786 2.64483 2.64458 2.06402 2.06778 2.06533 2.62796 2.62370 2.04384 2.62999 2.04345 2.62630 2.04593 2.03694 2.03849 2.62694 2.63301 2.63339 2.04634 2.63010 2.04627 2.62792 2.04531 2.63071 2.04528 1.89040 1.84504 2.08233 2.12358 1.91003 2.23605 1.79145 1.79194 1.83175 1.87627 1.97480 1.88533 1.93417 1.95512 1.80417 1.93795 1.85015 1.99077 1.93788 1.93397 1.95235 1.90842 1.88601 1.88850 1.91807 1.91030 1.81694 1.88116 1.92322 1.97842 1.94440 1.91616 2.16484 2.07681 2.03883 1.93118 1.91352 1.92841 1.89087 1.90281 1.89630 2.12987 2.01980 2.13326 2.13475 2.06848 2.07985 2.07569 2.10198 2.10543 2.07705 2.11474 2.09137 2.12847 2.04716 2.10658 1.92687 2.14251 2.21374 2.00428 2.12494 2.15394 2.04783 2.11827 2.11538 2.08692 2.08946 2.10681 2.08388 2.10011 2.09918 2.07753 2.09910 2.10654 2.08009 2.09785 2.10521 2.08143 2.07926 2.12250 -0.52461 -2.52881 1.58634 0.18531 -1.95645 2.22507 0.66479 2.66267 -1.47269 -0.53528 -2.64107 1.55145 0.62874 -2.55990 -2.36136 0.84214 -2.99588 -0.01685 1.67878 -2.51280 -0.43481 -1.26759 0.82402 2.90200 0.02056 -3.13308 2.98618 -0.16746 0.00817 -3.12574 -0.01441 3.13985 0.00359 3.13736 -3.04038 1.13956 -0.94544 1.27456 -0.82869 -2.91369 -0.86045 -2.96370 1.23448 0.84971 -2.37366 2.90161 -0.32176 -1.27464 1.78517 0.21240 2.25162 -1.85991 2.31863 -1.92533 0.24632 -1.76452 0.27470 2.44635 -1.07033 3.12830 1.03876 -3.10016 1.09846 -0.99108 0.98094 -1.10362 3.09002 -0.03349 3.08251 -3.09493 0.02106 -3.07503 0.05112 -0.00936 3.11679 3.09387 -0.03371 -0.02363 3.13198 0.00060 3.13362 -3.12545 0.00756 3.10695 0.01398 -0.04868 3.14153 -3.09800 -0.00282 0.05206 -3.13595 -3.08241 0.05954 -0.00261 3.13933 3.08767 -0.05762 0.01038 -3.13491 -0.00644 -3.14059 3.13480 0.00065 -0.00890 3.14025 3.13639 0.00235 -3.13348 0.00788 0.00065 -3.14119 3.14121 -0.00015 -0.00798 3.13385 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000446 0.000076 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.175024e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7681 1.7676 1.4158 1.457 1.4185 1.4397 1.3858 1.3933 1.3636 1.4543 1.3446 1.3204 1.3265 1.3631 1.5377 1.5376 1.5401 1.5165 1.0914 1.0892 1.0868 1.0884 1.0943 1.3996 1.3995 1.0922 1.0942 1.0929 1.3907 1.3884 1.0816 1.3917 1.0813 1.3898 1.0827 1.0779 1.0787 1.3901 1.3933 1.3935 1.0829 1.3918 1.0828 1.3906 1.0823 1.3921 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 108.3114 105.7129 119.308 121.6724 109.4369 128.1162 102.6426 102.6705 104.9514 107.5019 113.1477 108.0209 110.8201 112.0204 103.3714 111.0362 106.006 114.0631 111.0323 110.8082 111.8611 109.3436 108.0614 108.2023 109.898 109.4524 104.1027 107.7821 110.192 113.3552 111.4063 109.7879 124.0359 118.9923 116.8161 110.6482 109.6367 110.4899 108.3389 109.0229 108.6499 122.0324 115.726 122.2266 122.3125 118.5148 119.1669 118.9281 120.4344 120.6325 119.0061 121.1656 119.8265 121.952 117.2942 120.6982 110.4011 122.757 126.8378 114.8369 121.7498 123.4117 117.3321 121.3678 121.2027 119.5714 119.7171 120.7115 119.3977 120.3277 120.2743 119.0337 120.2695 120.6953 119.1805 120.1979 120.6202 119.2572 119.1326 121.6103 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -30.0579 -144.8896 90.8905 10.6174 -112.0968 127.4869 38.0906 152.56 -84.3789 -30.6702 -151.3229 88.8914 36.0267 -146.6696 -135.2973 48.2495 -171.6515 -0.9644 96.1816 -143.9799 -24.9203 -72.6341 47.2044 166.264 1.1779 -179.5127 171.0962 -9.5945 0.4672 -179.0916 -0.8259 179.8999 0.2067 179.7572 -174.2034 65.2909 -54.1711 73.0246 -47.4812 -166.9431 -49.3028 -169.8086 70.7295 48.6852 -136.0013 166.2507 -18.4357 -73.0311 102.2824 12.17 129.0085 -106.5646 132.8487 -110.3128 14.1141 -101.0991 15.7394 140.1663 -61.3233 179.2404 59.5182 -177.6248 62.9389 -56.7833 56.2055 -63.2308 177.047 -1.9206 176.6125 -177.3276 1.2055 -176.1846 2.9299 -0.5356 178.579 177.2664 -1.9308 -1.3533 179.4495 0.0346 179.5435 -179.0744 0.4345 178.0144 0.801 -2.79 179.9966 -177.5015 -0.1621 2.9829 -179.6777 -176.6096 3.4104 -0.1502 179.8698 176.9113 -3.3009 0.5952 -179.617 -0.369 -179.9428 179.6108 0.0369 -0.51 179.9234 179.702 0.1354 -179.5341 0.4518 0.038 -179.9761 179.977 -0.0089 -0.4583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 739 A 712 A 712 1142 739 105 105 2773.1709738466 44 44 44 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 -0.0546220052 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.164030 0.000000 3.033387 10.845421 0.000000 4.585579 11.346923 2.247875 0.000000 5.107399 5.913577 6.480944 6.334308 0.000000 4.281493 9.968126 3.680540 2.986477 6.116085 0.000000 4.162133 8.797518 4.509569 4.106539 5.528849 1.363597 0.000000 6.128242 10.181400 5.638751 4.281338 6.352897 2.193428 2.261310 0.000000 3.206244 10.298774 1.415778 1.418528 5.729383 2.478923 3.356122 4.278546 0.000000 4.170511 11.732446 1.456990 2.350632 6.916568 4.743516 5.678332 6.450185 2.328823 0.000000 3.510304 10.381602 2.382952 2.392996 6.436734 1.454319 2.461087 3.602969 1.537719 3.583251 0.000000 4.950267 11.883239 2.352182 1.439735 6.632108 4.372683 5.405503 5.653251 2.278429 1.540146 3.587988 0.000000 2.776711 8.963556 2.465827 2.434564 4.194863 2.897879 3.211652 4.293313 1.537641 3.180168 2.549895 3.023590 0.000000 4.179225 11.373800 2.451280 3.576798 6.604059 5.824846 6.542709 7.488868 3.350363 1.516482 4.724179 2.564451 3.611124 0.000000 1.768111 7.858824 3.053943 3.751321 3.681332 3.667526 3.541558 5.121308 2.594656 3.930727 3.287565 4.180333 1.399583 3.977239 0.000000 4.044752 8.972263 3.629376 2.752475 3.641528 3.334770 3.569107 3.992461 2.531559 3.981312 3.474333 3.303987 1.399455 4.345113 2.384222 0.000000 2.682306 6.677682 4.400040 4.866731 2.428713 4.610847 4.172051 5.639133 3.874445 5.113058 4.531444 5.226277 2.443075 4.910045 1.390660 2.773578 0.000000 4.539254 7.971601 4.823617 4.134245 2.370282 4.337887 4.184544 4.610954 3.830043 5.156561 4.664665 4.549350 2.441997 5.223820 2.774053 1.388402 2.417287 0.000000 3.989161 6.749185 5.124139 5.007257 1.385794 4.878500 4.445265 5.397547 4.345479 5.625227 5.087995 5.368926 2.810560 5.460374 2.396501 2.393838 1.391729 1.389781 0.000000 5.510781 10.701596 4.526792 3.146376 6.555664 1.344580 2.210776 1.326543 3.227414 5.312203 2.517334 4.568838 3.635814 6.475774 4.641543 3.601543 5.449124 4.573039 5.403937 0.000000 5.363694 8.982574 5.554592 4.685816 5.692552 2.095477 1.320410 1.363099 4.259961 6.570113 3.490771 6.026511 4.006737 7.459082 4.480284 3.914872 4.869465 4.334559 4.786983 2.100236 0.000000 5.357994 4.522123 7.267496 7.358738 1.393348 6.714661 5.894177 6.965928 6.571202 7.877349 7.074523 7.750322 5.063449 7.546653 4.262060 4.745208 2.900759 3.581463 2.398375 7.279096 6.084387 0.000000 6.213956 4.026221 8.261592 8.505981 2.377502 8.044605 7.241262 8.353121 7.708658 8.780267 8.304640 8.747077 6.195363 8.246602 5.294431 5.915999 3.905302 4.726520 3.528540 8.641323 7.469697 1.390118 0.000000 5.294671 4.025572 7.397589 7.497787 2.429793 6.289739 5.256473 6.449348 6.608718 8.223299 6.804700 8.116811 5.210656 8.096826 4.382903 5.025832 3.199357 4.041243 2.963790 6.897425 5.395100 1.393330 2.425011 0.000000 6.923357 2.731511 9.265946 9.641296 3.658086 8.891730 7.949558 9.185074 8.741967 9.900269 9.186409 9.956263 7.269324 9.377536 6.250533 7.102848 4.897619 5.961187 4.720524 9.552395 8.176503 2.405489 1.393531 2.799751 0.000000 6.101660 2.731019 8.496370 8.758270 3.690093 7.334839 6.188335 7.490724 7.781754 9.402541 7.848390 9.401247 6.443597 9.239120 5.491487 6.375346 4.347895 5.430190 4.309915 8.003427 6.331776 2.404631 2.796818 1.391789 2.429242 0.000000 6.855578 1.767640 9.352689 9.734359 4.146104 8.562295 7.475569 8.789577 8.755289 10.162651 8.965947 10.230371 7.356743 9.810007 6.315312 7.278982 5.060009 6.233643 5.013484 9.253478 7.666061 2.754495 2.399336 2.400912 1.390636 1.392110 0.000000 4.888873 12.699262 2.047171 2.957304 8.000151 5.303843 6.347542 7.064772 3.078231 1.091400 4.042245 2.183975 4.167730 2.160273 4.896998 4.995566 6.133463 6.216930 6.698871 5.836722 7.261735 8.936425 9.836521 9.238056 10.930884 10.388033 11.164063 0.000000 4.367161 11.449524 2.651948 2.524110 7.472414 2.085819 3.276943 4.010343 2.144104 3.666500 1.089158 3.665497 3.468438 5.008618 4.297233 4.310490 5.581419 5.586299 6.113919 2.773847 4.157098 8.152119 9.379993 7.886317 10.273569 8.922441 10.050308 3.842463 0.000000 2.866595 9.900934 2.587822 3.325024 6.495754 2.067940 2.554564 4.239341 2.164123 3.995176 1.086845 4.340884 2.878503 4.947897 3.140258 4.021308 4.378517 5.050567 5.185733 3.343839 3.800536 6.947933 8.124691 6.581235 8.887321 7.493181 8.588473 4.426235 1.776494 0.000000 5.974059 12.941228 3.181243 2.052949 7.602843 5.005898 6.159372 6.124091 3.173590 2.210375 4.265398 1.088408 4.059513 3.253360 5.257340 4.211813 6.299154 5.447783 6.370193 4.997170 6.684142 8.762992 9.763064 9.132560 10.994368 10.432683 11.278120 2.379495 4.095537 5.096868 0.000000 5.099573 11.454136 3.008811 2.087543 5.958064 4.809722 5.669910 5.859433 2.777080 2.190816 4.220809 1.094263 2.951725 2.600331 4.051932 2.887543 4.859212 3.932983 4.801342 4.950121 6.189375 7.166154 8.093124 7.685551 9.364734 9.009574 9.754284 3.017306 4.503264 4.936975 1.785621 0.000000 4.020069 11.419794 2.727423 4.366390 7.093172 6.303640 6.948565 8.138147 3.891752 2.158899 5.080775 3.506207 4.188986 1.092232 4.265604 5.123513 5.209477 5.948532 5.977059 7.109138 7.985260 7.888539 8.509585 8.393289 9.542180 9.430929 9.947175 2.483263 5.345678 5.089871 4.156454 3.668222 0.000000 5.255760 12.185960 3.392450 4.115081 7.206458 6.663540 7.451079 8.191097 4.199635 2.147631 5.612791 2.834104 4.465754 1.094223 4.935592 4.971787 5.759117 5.799238 6.146325 7.170356 8.281862 8.237852 8.870374 8.898876 10.057051 10.075911 10.590275 2.513445 5.803337 5.940849 3.231959 2.722135 1.772673 0.000000 3.760912 10.425189 2.711326 3.625689 5.558900 5.624509 6.165264 7.155210 3.257371 2.157433 4.705782 2.798983 3.036785 1.092924 3.258953 3.649715 3.995714 4.333184 4.474988 6.286829 7.026882 6.517088 7.187590 7.145592 8.346861 8.304160 8.830204 3.066660 5.206669 4.906331 3.679832 2.483437 1.779223 1.776701 0.000000 4.911273 9.928340 3.870132 2.342786 4.503751 3.358910 3.874251 3.718478 2.690774 4.011180 3.594720 2.959211 2.138542 4.595781 3.365232 1.081554 3.855062 2.135667 3.371915 3.248687 4.015247 5.669973 6.844406 5.934285 8.055819 7.293931 8.231223 4.927803 4.223036 4.375965 3.664584 2.573230 5.494952 5.072377 4.068762 0.000000 2.785650 5.898313 5.089600 5.840298 2.687791 5.417606 4.834122 6.491155 4.743956 5.855972 5.287977 6.152528 3.418584 5.503765 2.150986 3.854915 1.081348 3.398808 2.154031 6.352592 5.579640 2.666841 3.428909 2.926845 4.227922 3.823166 4.373426 6.832456 6.338283 4.946241 7.237184 5.807385 5.623309 6.372570 4.599083 4.936393 0.000000 5.621189 8.260708 5.739800 4.744397 2.580949 5.006823 4.855004 4.842892 4.688367 5.934103 5.497049 5.121358 3.423583 6.004297 3.856646 2.157693 3.394901 1.082661 2.144856 4.982769 4.732323 3.853481 4.921599 4.391304 6.182729 5.767768 6.518996 6.976390 6.354438 5.981985 5.896723 4.401395 6.810287 6.447115 5.121198 2.475871 4.289082 0.000000 6.090463 11.687598 4.552504 2.854561 7.245338 2.130298 3.237020 2.153179 3.362414 5.110407 2.840594 4.211838 4.056891 6.393007 5.235721 3.978518 6.139380 5.085959 6.060403 1.077905 3.157290 8.089241 9.427277 7.822036 10.412392 8.979212 10.195183 5.505443 2.745831 3.825772 4.417975 4.695038 7.089421 6.968894 6.339811 3.379532 7.096218 5.426870 0.000000 5.893482 8.368725 6.475621 5.687861 5.640260 3.135791 2.099081 2.154307 5.203522 7.511416 4.478199 6.984202 4.742483 8.297960 5.005823 4.551284 5.133741 4.671804 4.958566 3.141723 1.078721 5.841457 7.203662 4.986097 7.781682 5.784728 7.151401 8.249618 5.189596 4.650535 7.678065 7.056355 8.801896 9.134361 7.777040 4.749375 5.719439 4.964274 4.170247 0.000000 6.570656 4.889037 8.405117 8.633990 2.584636 8.536047 7.866309 8.887288 7.931341 8.752407 8.702440 8.705766 6.414132 8.075707 5.588253 6.065301 4.231320 4.857310 3.761097 9.092699 8.114256 2.144175 1.082876 3.400342 2.157756 3.879572 3.388395 9.813136 9.751859 8.588735 9.691091 7.958063 8.363902 8.587910 6.994876 6.951559 3.840988 4.974043 9.794012 7.938697 0.000000 4.955305 4.882498 6.845595 6.793866 2.678246 5.336227 4.252297 5.406221 5.931533 7.747371 5.980699 7.560273 4.624358 7.813597 3.964617 4.434539 3.017340 3.612566 2.779989 5.903975 4.324752 2.153505 3.403975 1.082840 3.882557 2.151553 3.386852 8.734534 7.044182 5.807836 8.545774 7.219102 8.163514 8.650377 6.928952 5.279319 3.027790 4.010882 6.861198 3.906318 4.289518 0.000000 7.736214 2.872862 10.106491 10.555122 4.527690 9.927552 9.008611 10.252768 9.660430 10.678387 10.165787 10.781737 8.186200 10.042795 7.139791 8.026951 5.790405 6.870139 5.633178 10.599958 9.255106 3.389290 2.152653 3.882075 1.082334 3.409163 2.154524 11.702595 11.248956 9.848676 11.816837 10.150672 10.162865 10.672914 9.007098 8.978832 5.068906 7.056305 11.441777 8.863032 2.492146 4.964887 0.000000 6.400970 2.870087 8.833077 9.094307 4.574403 7.339796 6.091260 7.423632 8.080691 9.854247 7.940542 9.863853 6.856895 9.817678 5.937111 6.863350 4.956740 6.042315 5.019004 8.015403 6.187775 3.388917 3.879116 2.150310 3.408398 1.082314 2.155049 10.796391 8.982819 7.525512 10.881398 9.567888 9.982477 10.708779 8.941345 7.742472 4.468245 6.404597 9.041458 5.531077 4.961883 2.482083 4.301084 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2991136 0.0860737 0.0781877 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= 712 RedAO= T EigKep= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 8.91D-07 NBFU= 709 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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96660631686 -2044.96660632 1 2.038171000906e+03 -1.035480535443e+04 3.498542414791e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13652 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.33D+02 8.74D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 5.41D+01 1.33D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.53D-01 5.50D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.77D-03 3.94D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 8.17D-06 2.41D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.87D-08 1.11D-05. 63 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.60D-11 3.30D-07. 4 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.52D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 855 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 388.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.952 -1.401 336.116 -25.179 8.770 366.257 473.721 -7.007 353.901 -28.956 12.294 407.697 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT93492.200S Tue Jul 6 07:28:40 2021 -1.85377075e+00 -1.77082464e+00 9.83644522e-01 4.62951708e+02 -1.40074516e+00 3.36115543e+02 -2.51791134e+01 8.77049205e+00 3.66256777e+02 -8.5988 -0.0010 0.0008 0.0018 4.3728 9.0670 12.7271 20.1821 29.1197 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0579 19.8895 28.9381 34.1133 43.8582 52.0631 56.0723 75.4043 88.0121 116.2419 142.4421 158.1762 167.8749 191.9027 209.1625 227.2043 243.9710 255.9858 291.7281 305.4760 337.8671 340.8196 366.6589 377.7893 393.0065 412.6040 427.6925 443.0793 447.7958 463.3997 468.8681 513.0435 531.7691 583.7970 599.9255 638.5524 652.7352 664.0112 675.5174 682.0774 689.0277 704.5847 725.7204 734.7359 743.2225 788.8072 824.3716 829.1002 841.5004 853.8752 858.9415 887.8896 888.4379 889.4122 903.4532 915.3534 920.0354 926.2481 956.0197 962.4152 982.4663 984.7550 1016.4452 1020.5889 1024.6378 1034.0451 1069.8651 1072.3777 1089.6699 1090.0188 1126.0812 1129.0928 1131.8158 1158.4420 1164.4127 1182.5422 1191.0431 1200.7526 1212.0287 1233.0306 1240.2193 1256.8506 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF2 #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 difenoconazole_RR CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2773.1709738466 44 44 44 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 -0.0546220052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.164030 0.000000 3.033387 10.845421 0.000000 4.585579 11.346923 2.247875 0.000000 5.107399 5.913577 6.480944 6.334308 0.000000 4.281493 9.968126 3.680540 2.986477 6.116085 0.000000 4.162133 8.797518 4.509569 4.106539 5.528849 1.363597 0.000000 6.128242 10.181400 5.638751 4.281338 6.352897 2.193428 2.261310 0.000000 3.206244 10.298774 1.415778 1.418528 5.729383 2.478923 3.356122 4.278546 0.000000 4.170511 11.732446 1.456990 2.350632 6.916568 4.743516 5.678332 6.450185 2.328823 0.000000 3.510304 10.381602 2.382952 2.392996 6.436734 1.454319 2.461087 3.602969 1.537719 3.583251 0.000000 4.950267 11.883239 2.352182 1.439735 6.632108 4.372683 5.405503 5.653251 2.278429 1.540146 3.587988 0.000000 2.776711 8.963556 2.465827 2.434564 4.194863 2.897879 3.211652 4.293313 1.537641 3.180168 2.549895 3.023590 0.000000 4.179225 11.373800 2.451280 3.576798 6.604059 5.824846 6.542709 7.488868 3.350363 1.516482 4.724179 2.564451 3.611124 0.000000 1.768111 7.858824 3.053943 3.751321 3.681332 3.667526 3.541558 5.121308 2.594656 3.930727 3.287565 4.180333 1.399583 3.977239 0.000000 4.044752 8.972263 3.629376 2.752475 3.641528 3.334770 3.569107 3.992461 2.531559 3.981312 3.474333 3.303987 1.399455 4.345113 2.384222 0.000000 2.682306 6.677682 4.400040 4.866731 2.428713 4.610847 4.172051 5.639133 3.874445 5.113058 4.531444 5.226277 2.443075 4.910045 1.390660 2.773578 0.000000 4.539254 7.971601 4.823617 4.134245 2.370282 4.337887 4.184544 4.610954 3.830043 5.156561 4.664665 4.549350 2.441997 5.223820 2.774053 1.388402 2.417287 0.000000 3.989161 6.749185 5.124139 5.007257 1.385794 4.878500 4.445265 5.397547 4.345479 5.625227 5.087995 5.368926 2.810560 5.460374 2.396501 2.393838 1.391729 1.389781 0.000000 5.510781 10.701596 4.526792 3.146376 6.555664 1.344580 2.210776 1.326543 3.227414 5.312203 2.517334 4.568838 3.635814 6.475774 4.641543 3.601543 5.449124 4.573039 5.403937 0.000000 5.363694 8.982574 5.554592 4.685816 5.692552 2.095477 1.320410 1.363099 4.259961 6.570113 3.490771 6.026511 4.006737 7.459082 4.480284 3.914872 4.869465 4.334559 4.786983 2.100236 0.000000 5.357994 4.522123 7.267496 7.358738 1.393348 6.714661 5.894177 6.965928 6.571202 7.877349 7.074523 7.750322 5.063449 7.546653 4.262060 4.745208 2.900759 3.581463 2.398375 7.279096 6.084387 0.000000 6.213956 4.026221 8.261592 8.505981 2.377502 8.044605 7.241262 8.353121 7.708658 8.780267 8.304640 8.747077 6.195363 8.246602 5.294431 5.915999 3.905302 4.726520 3.528540 8.641323 7.469697 1.390118 0.000000 5.294671 4.025572 7.397589 7.497787 2.429793 6.289739 5.256473 6.449348 6.608718 8.223299 6.804700 8.116811 5.210656 8.096826 4.382903 5.025832 3.199357 4.041243 2.963790 6.897425 5.395100 1.393330 2.425011 0.000000 6.923357 2.731511 9.265946 9.641296 3.658086 8.891730 7.949558 9.185074 8.741967 9.900269 9.186409 9.956263 7.269324 9.377536 6.250533 7.102848 4.897619 5.961187 4.720524 9.552395 8.176503 2.405489 1.393531 2.799751 0.000000 6.101660 2.731019 8.496370 8.758270 3.690093 7.334839 6.188335 7.490724 7.781754 9.402541 7.848390 9.401247 6.443597 9.239120 5.491487 6.375346 4.347895 5.430190 4.309915 8.003427 6.331776 2.404631 2.796818 1.391789 2.429242 0.000000 6.855578 1.767640 9.352689 9.734359 4.146104 8.562295 7.475569 8.789577 8.755289 10.162651 8.965947 10.230371 7.356743 9.810007 6.315312 7.278982 5.060009 6.233643 5.013484 9.253478 7.666061 2.754495 2.399336 2.400912 1.390636 1.392110 0.000000 4.888873 12.699262 2.047171 2.957304 8.000151 5.303843 6.347542 7.064772 3.078231 1.091400 4.042245 2.183975 4.167730 2.160273 4.896998 4.995566 6.133463 6.216930 6.698871 5.836722 7.261735 8.936425 9.836521 9.238056 10.930884 10.388033 11.164063 0.000000 4.367161 11.449524 2.651948 2.524110 7.472414 2.085819 3.276943 4.010343 2.144104 3.666500 1.089158 3.665497 3.468438 5.008618 4.297233 4.310490 5.581419 5.586299 6.113919 2.773847 4.157098 8.152119 9.379993 7.886317 10.273569 8.922441 10.050308 3.842463 0.000000 2.866595 9.900934 2.587822 3.325024 6.495754 2.067940 2.554564 4.239341 2.164123 3.995176 1.086845 4.340884 2.878503 4.947897 3.140258 4.021308 4.378517 5.050567 5.185733 3.343839 3.800536 6.947933 8.124691 6.581235 8.887321 7.493181 8.588473 4.426235 1.776494 0.000000 5.974059 12.941228 3.181243 2.052949 7.602843 5.005898 6.159372 6.124091 3.173590 2.210375 4.265398 1.088408 4.059513 3.253360 5.257340 4.211813 6.299154 5.447783 6.370193 4.997170 6.684142 8.762992 9.763064 9.132560 10.994368 10.432683 11.278120 2.379495 4.095537 5.096868 0.000000 5.099573 11.454136 3.008811 2.087543 5.958064 4.809722 5.669910 5.859433 2.777080 2.190816 4.220809 1.094263 2.951725 2.600331 4.051932 2.887543 4.859212 3.932983 4.801342 4.950121 6.189375 7.166154 8.093124 7.685551 9.364734 9.009574 9.754284 3.017306 4.503264 4.936975 1.785621 0.000000 4.020069 11.419794 2.727423 4.366390 7.093172 6.303640 6.948565 8.138147 3.891752 2.158899 5.080775 3.506207 4.188986 1.092232 4.265604 5.123513 5.209477 5.948532 5.977059 7.109138 7.985260 7.888539 8.509585 8.393289 9.542180 9.430929 9.947175 2.483263 5.345678 5.089871 4.156454 3.668222 0.000000 5.255760 12.185960 3.392450 4.115081 7.206458 6.663540 7.451079 8.191097 4.199635 2.147631 5.612791 2.834104 4.465754 1.094223 4.935592 4.971787 5.759117 5.799238 6.146325 7.170356 8.281862 8.237852 8.870374 8.898876 10.057051 10.075911 10.590275 2.513445 5.803337 5.940849 3.231959 2.722135 1.772673 0.000000 3.760912 10.425189 2.711326 3.625689 5.558900 5.624509 6.165264 7.155210 3.257371 2.157433 4.705782 2.798983 3.036785 1.092924 3.258953 3.649715 3.995714 4.333184 4.474988 6.286829 7.026882 6.517088 7.187590 7.145592 8.346861 8.304160 8.830204 3.066660 5.206669 4.906331 3.679832 2.483437 1.779223 1.776701 0.000000 4.911273 9.928340 3.870132 2.342786 4.503751 3.358910 3.874251 3.718478 2.690774 4.011180 3.594720 2.959211 2.138542 4.595781 3.365232 1.081554 3.855062 2.135667 3.371915 3.248687 4.015247 5.669973 6.844406 5.934285 8.055819 7.293931 8.231223 4.927803 4.223036 4.375965 3.664584 2.573230 5.494952 5.072377 4.068762 0.000000 2.785650 5.898313 5.089600 5.840298 2.687791 5.417606 4.834122 6.491155 4.743956 5.855972 5.287977 6.152528 3.418584 5.503765 2.150986 3.854915 1.081348 3.398808 2.154031 6.352592 5.579640 2.666841 3.428909 2.926845 4.227922 3.823166 4.373426 6.832456 6.338283 4.946241 7.237184 5.807385 5.623309 6.372570 4.599083 4.936393 0.000000 5.621189 8.260708 5.739800 4.744397 2.580949 5.006823 4.855004 4.842892 4.688367 5.934103 5.497049 5.121358 3.423583 6.004297 3.856646 2.157693 3.394901 1.082661 2.144856 4.982769 4.732323 3.853481 4.921599 4.391304 6.182729 5.767768 6.518996 6.976390 6.354438 5.981985 5.896723 4.401395 6.810287 6.447115 5.121198 2.475871 4.289082 0.000000 6.090463 11.687598 4.552504 2.854561 7.245338 2.130298 3.237020 2.153179 3.362414 5.110407 2.840594 4.211838 4.056891 6.393007 5.235721 3.978518 6.139380 5.085959 6.060403 1.077905 3.157290 8.089241 9.427277 7.822036 10.412392 8.979212 10.195183 5.505443 2.745831 3.825772 4.417975 4.695038 7.089421 6.968894 6.339811 3.379532 7.096218 5.426870 0.000000 5.893482 8.368725 6.475621 5.687861 5.640260 3.135791 2.099081 2.154307 5.203522 7.511416 4.478199 6.984202 4.742483 8.297960 5.005823 4.551284 5.133741 4.671804 4.958566 3.141723 1.078721 5.841457 7.203662 4.986097 7.781682 5.784728 7.151401 8.249618 5.189596 4.650535 7.678065 7.056355 8.801896 9.134361 7.777040 4.749375 5.719439 4.964274 4.170247 0.000000 6.570656 4.889037 8.405117 8.633990 2.584636 8.536047 7.866309 8.887288 7.931341 8.752407 8.702440 8.705766 6.414132 8.075707 5.588253 6.065301 4.231320 4.857310 3.761097 9.092699 8.114256 2.144175 1.082876 3.400342 2.157756 3.879572 3.388395 9.813136 9.751859 8.588735 9.691091 7.958063 8.363902 8.587910 6.994876 6.951559 3.840988 4.974043 9.794012 7.938697 0.000000 4.955305 4.882498 6.845595 6.793866 2.678246 5.336227 4.252297 5.406221 5.931533 7.747371 5.980699 7.560273 4.624358 7.813597 3.964617 4.434539 3.017340 3.612566 2.779989 5.903975 4.324752 2.153505 3.403975 1.082840 3.882557 2.151553 3.386852 8.734534 7.044182 5.807836 8.545774 7.219102 8.163514 8.650377 6.928952 5.279319 3.027790 4.010882 6.861198 3.906318 4.289518 0.000000 7.736214 2.872862 10.106491 10.555122 4.527690 9.927552 9.008611 10.252768 9.660430 10.678387 10.165787 10.781737 8.186200 10.042795 7.139791 8.026951 5.790405 6.870139 5.633178 10.599958 9.255106 3.389290 2.152653 3.882075 1.082334 3.409163 2.154524 11.702595 11.248956 9.848676 11.816837 10.150672 10.162865 10.672914 9.007098 8.978832 5.068906 7.056305 11.441777 8.863032 2.492146 4.964887 0.000000 6.400970 2.870087 8.833077 9.094307 4.574403 7.339796 6.091260 7.423632 8.080691 9.854247 7.940542 9.863853 6.856895 9.817678 5.937111 6.863350 4.956740 6.042315 5.019004 8.015403 6.187775 3.388917 3.879116 2.150310 3.408398 1.082314 2.155049 10.796391 8.982819 7.525512 10.881398 9.567888 9.982477 10.708779 8.941345 7.742472 4.468245 6.404597 9.041458 5.531077 4.961883 2.482083 4.301084 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2991136 0.0860737 0.0781877 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= 712 RedAO= T EigKep= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 8.91D-07 NBFU= 709 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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96660631651 -2044.96660632 1 2.038171000313e+03 -1.035480535487e+04 3.498542415818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT761.500S Tue Jul 6 07:29:31 2021 GINC-CIBELES04 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9666063 RMSD=6.531e-09 Dipole=1.9406467,-1.6311963,-1.0549572 Quadrupole=10.3612781,-6.323459,-4.0378191,-6.0752893,-1.1134899,8.2293504 PG=C01 [X(C19H17Cl2N3O3)] 0 0.952209809 -1.3387913275 2.1574525172 0 -7.0463586757 -0.1529804187 1.0313319782 0 3.7544890247 -1.1350941185 1.0141359483 0 4.1589375369 0.2494199632 -0.7099540227 0 -1.9790900332 -0.6753360194 -1.97205457 0 2.5983508593 2.3477745519 0.7324479506 0 1.2945073503 2.6443894809 0.9996720246 0 2.1007985642 4.0024958702 -0.6186499168 0 3.2273470964 -0.0154070403 0.326495717 0 4.5084036389 -1.9424367237 0.0640675397 0 3.2464040897 1.1755666062 1.2990171452 0 4.5955383555 -1.0393187593 -1.1804539956 0 1.8243326044 -0.2660700502 -0.2506159165 0 3.8235457923 -3.2725489712 -0.1838995861 0 0.7646911657 -0.8182584586 0.4781373407 0 1.5400563984 0.1614967534 -1.552479204 0 -0.5088514529 -0.9652317951 -0.0607711489 0 0.2759698389 0.0407827491 -2.1138828839 0 -0.7455527642 -0.5233785358 -1.3590957143 0 3.0506541472 3.1566770703 -0.2417145225 0 1.0493782581 3.6423806861 0.1705718274 0 -3.1391980315 -0.5489895924 -1.2107366472 0 -4.136639204 -1.4975516006 -1.4050831526 0 -3.3248164451 0.5266139512 -0.3447160636 0 -5.3444186734 -1.3755994735 -0.7207402564 0 -4.5261509246 0.6468028614 0.34769019 0 -5.5213375738 -0.30651792 0.150828219 0 5.4933714673 -2.090715542 0.5101690383 0 4.2848503597 1.4121954108 1.526836512 0 2.7255072269 0.9127323794 2.2159782504 0 5.6085199275 -0.9279394731 -1.5626764517 0 3.9355073417 -1.3936846962 -1.9780720512 0 3.7549470039 -3.8488442889 0.7413836482 0 4.4007166943 -3.8537036147 -0.9094730714 0 2.8176674758 -3.1166178654 -0.5818650749 0 2.3332166532 0.6139134485 -2.1321119049 0 -1.3044677114 -1.4039806444 0.5255808083 0 0.0748532416 0.3845795333 -3.1206157235 0 4.056110067 3.1008980003 -0.626196361 0 0.0876556803 4.1298720283 0.1377021421 0 -3.9674033285 -2.3227828951 -2.0855047213 0 -2.5405120098 1.2607117008 -0.2086689711 0 -6.128386159 -2.1081609294 -0.8628515174 0 -4.6836876681 1.4764798016 1.0246114802 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF2 #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 difenoconazole_RR CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2773.1709738466 44 44 44 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 -0.0546220052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.164030 0.000000 3.033387 10.845421 0.000000 4.585579 11.346923 2.247875 0.000000 5.107399 5.913577 6.480944 6.334308 0.000000 4.281493 9.968126 3.680540 2.986477 6.116085 0.000000 4.162133 8.797518 4.509569 4.106539 5.528849 1.363597 0.000000 6.128242 10.181400 5.638751 4.281338 6.352897 2.193428 2.261310 0.000000 3.206244 10.298774 1.415778 1.418528 5.729383 2.478923 3.356122 4.278546 0.000000 4.170511 11.732446 1.456990 2.350632 6.916568 4.743516 5.678332 6.450185 2.328823 0.000000 3.510304 10.381602 2.382952 2.392996 6.436734 1.454319 2.461087 3.602969 1.537719 3.583251 0.000000 4.950267 11.883239 2.352182 1.439735 6.632108 4.372683 5.405503 5.653251 2.278429 1.540146 3.587988 0.000000 2.776711 8.963556 2.465827 2.434564 4.194863 2.897879 3.211652 4.293313 1.537641 3.180168 2.549895 3.023590 0.000000 4.179225 11.373800 2.451280 3.576798 6.604059 5.824846 6.542709 7.488868 3.350363 1.516482 4.724179 2.564451 3.611124 0.000000 1.768111 7.858824 3.053943 3.751321 3.681332 3.667526 3.541558 5.121308 2.594656 3.930727 3.287565 4.180333 1.399583 3.977239 0.000000 4.044752 8.972263 3.629376 2.752475 3.641528 3.334770 3.569107 3.992461 2.531559 3.981312 3.474333 3.303987 1.399455 4.345113 2.384222 0.000000 2.682306 6.677682 4.400040 4.866731 2.428713 4.610847 4.172051 5.639133 3.874445 5.113058 4.531444 5.226277 2.443075 4.910045 1.390660 2.773578 0.000000 4.539254 7.971601 4.823617 4.134245 2.370282 4.337887 4.184544 4.610954 3.830043 5.156561 4.664665 4.549350 2.441997 5.223820 2.774053 1.388402 2.417287 0.000000 3.989161 6.749185 5.124139 5.007257 1.385794 4.878500 4.445265 5.397547 4.345479 5.625227 5.087995 5.368926 2.810560 5.460374 2.396501 2.393838 1.391729 1.389781 0.000000 5.510781 10.701596 4.526792 3.146376 6.555664 1.344580 2.210776 1.326543 3.227414 5.312203 2.517334 4.568838 3.635814 6.475774 4.641543 3.601543 5.449124 4.573039 5.403937 0.000000 5.363694 8.982574 5.554592 4.685816 5.692552 2.095477 1.320410 1.363099 4.259961 6.570113 3.490771 6.026511 4.006737 7.459082 4.480284 3.914872 4.869465 4.334559 4.786983 2.100236 0.000000 5.357994 4.522123 7.267496 7.358738 1.393348 6.714661 5.894177 6.965928 6.571202 7.877349 7.074523 7.750322 5.063449 7.546653 4.262060 4.745208 2.900759 3.581463 2.398375 7.279096 6.084387 0.000000 6.213956 4.026221 8.261592 8.505981 2.377502 8.044605 7.241262 8.353121 7.708658 8.780267 8.304640 8.747077 6.195363 8.246602 5.294431 5.915999 3.905302 4.726520 3.528540 8.641323 7.469697 1.390118 0.000000 5.294671 4.025572 7.397589 7.497787 2.429793 6.289739 5.256473 6.449348 6.608718 8.223299 6.804700 8.116811 5.210656 8.096826 4.382903 5.025832 3.199357 4.041243 2.963790 6.897425 5.395100 1.393330 2.425011 0.000000 6.923357 2.731511 9.265946 9.641296 3.658086 8.891730 7.949558 9.185074 8.741967 9.900269 9.186409 9.956263 7.269324 9.377536 6.250533 7.102848 4.897619 5.961187 4.720524 9.552395 8.176503 2.405489 1.393531 2.799751 0.000000 6.101660 2.731019 8.496370 8.758270 3.690093 7.334839 6.188335 7.490724 7.781754 9.402541 7.848390 9.401247 6.443597 9.239120 5.491487 6.375346 4.347895 5.430190 4.309915 8.003427 6.331776 2.404631 2.796818 1.391789 2.429242 0.000000 6.855578 1.767640 9.352689 9.734359 4.146104 8.562295 7.475569 8.789577 8.755289 10.162651 8.965947 10.230371 7.356743 9.810007 6.315312 7.278982 5.060009 6.233643 5.013484 9.253478 7.666061 2.754495 2.399336 2.400912 1.390636 1.392110 0.000000 4.888873 12.699262 2.047171 2.957304 8.000151 5.303843 6.347542 7.064772 3.078231 1.091400 4.042245 2.183975 4.167730 2.160273 4.896998 4.995566 6.133463 6.216930 6.698871 5.836722 7.261735 8.936425 9.836521 9.238056 10.930884 10.388033 11.164063 0.000000 4.367161 11.449524 2.651948 2.524110 7.472414 2.085819 3.276943 4.010343 2.144104 3.666500 1.089158 3.665497 3.468438 5.008618 4.297233 4.310490 5.581419 5.586299 6.113919 2.773847 4.157098 8.152119 9.379993 7.886317 10.273569 8.922441 10.050308 3.842463 0.000000 2.866595 9.900934 2.587822 3.325024 6.495754 2.067940 2.554564 4.239341 2.164123 3.995176 1.086845 4.340884 2.878503 4.947897 3.140258 4.021308 4.378517 5.050567 5.185733 3.343839 3.800536 6.947933 8.124691 6.581235 8.887321 7.493181 8.588473 4.426235 1.776494 0.000000 5.974059 12.941228 3.181243 2.052949 7.602843 5.005898 6.159372 6.124091 3.173590 2.210375 4.265398 1.088408 4.059513 3.253360 5.257340 4.211813 6.299154 5.447783 6.370193 4.997170 6.684142 8.762992 9.763064 9.132560 10.994368 10.432683 11.278120 2.379495 4.095537 5.096868 0.000000 5.099573 11.454136 3.008811 2.087543 5.958064 4.809722 5.669910 5.859433 2.777080 2.190816 4.220809 1.094263 2.951725 2.600331 4.051932 2.887543 4.859212 3.932983 4.801342 4.950121 6.189375 7.166154 8.093124 7.685551 9.364734 9.009574 9.754284 3.017306 4.503264 4.936975 1.785621 0.000000 4.020069 11.419794 2.727423 4.366390 7.093172 6.303640 6.948565 8.138147 3.891752 2.158899 5.080775 3.506207 4.188986 1.092232 4.265604 5.123513 5.209477 5.948532 5.977059 7.109138 7.985260 7.888539 8.509585 8.393289 9.542180 9.430929 9.947175 2.483263 5.345678 5.089871 4.156454 3.668222 0.000000 5.255760 12.185960 3.392450 4.115081 7.206458 6.663540 7.451079 8.191097 4.199635 2.147631 5.612791 2.834104 4.465754 1.094223 4.935592 4.971787 5.759117 5.799238 6.146325 7.170356 8.281862 8.237852 8.870374 8.898876 10.057051 10.075911 10.590275 2.513445 5.803337 5.940849 3.231959 2.722135 1.772673 0.000000 3.760912 10.425189 2.711326 3.625689 5.558900 5.624509 6.165264 7.155210 3.257371 2.157433 4.705782 2.798983 3.036785 1.092924 3.258953 3.649715 3.995714 4.333184 4.474988 6.286829 7.026882 6.517088 7.187590 7.145592 8.346861 8.304160 8.830204 3.066660 5.206669 4.906331 3.679832 2.483437 1.779223 1.776701 0.000000 4.911273 9.928340 3.870132 2.342786 4.503751 3.358910 3.874251 3.718478 2.690774 4.011180 3.594720 2.959211 2.138542 4.595781 3.365232 1.081554 3.855062 2.135667 3.371915 3.248687 4.015247 5.669973 6.844406 5.934285 8.055819 7.293931 8.231223 4.927803 4.223036 4.375965 3.664584 2.573230 5.494952 5.072377 4.068762 0.000000 2.785650 5.898313 5.089600 5.840298 2.687791 5.417606 4.834122 6.491155 4.743956 5.855972 5.287977 6.152528 3.418584 5.503765 2.150986 3.854915 1.081348 3.398808 2.154031 6.352592 5.579640 2.666841 3.428909 2.926845 4.227922 3.823166 4.373426 6.832456 6.338283 4.946241 7.237184 5.807385 5.623309 6.372570 4.599083 4.936393 0.000000 5.621189 8.260708 5.739800 4.744397 2.580949 5.006823 4.855004 4.842892 4.688367 5.934103 5.497049 5.121358 3.423583 6.004297 3.856646 2.157693 3.394901 1.082661 2.144856 4.982769 4.732323 3.853481 4.921599 4.391304 6.182729 5.767768 6.518996 6.976390 6.354438 5.981985 5.896723 4.401395 6.810287 6.447115 5.121198 2.475871 4.289082 0.000000 6.090463 11.687598 4.552504 2.854561 7.245338 2.130298 3.237020 2.153179 3.362414 5.110407 2.840594 4.211838 4.056891 6.393007 5.235721 3.978518 6.139380 5.085959 6.060403 1.077905 3.157290 8.089241 9.427277 7.822036 10.412392 8.979212 10.195183 5.505443 2.745831 3.825772 4.417975 4.695038 7.089421 6.968894 6.339811 3.379532 7.096218 5.426870 0.000000 5.893482 8.368725 6.475621 5.687861 5.640260 3.135791 2.099081 2.154307 5.203522 7.511416 4.478199 6.984202 4.742483 8.297960 5.005823 4.551284 5.133741 4.671804 4.958566 3.141723 1.078721 5.841457 7.203662 4.986097 7.781682 5.784728 7.151401 8.249618 5.189596 4.650535 7.678065 7.056355 8.801896 9.134361 7.777040 4.749375 5.719439 4.964274 4.170247 0.000000 6.570656 4.889037 8.405117 8.633990 2.584636 8.536047 7.866309 8.887288 7.931341 8.752407 8.702440 8.705766 6.414132 8.075707 5.588253 6.065301 4.231320 4.857310 3.761097 9.092699 8.114256 2.144175 1.082876 3.400342 2.157756 3.879572 3.388395 9.813136 9.751859 8.588735 9.691091 7.958063 8.363902 8.587910 6.994876 6.951559 3.840988 4.974043 9.794012 7.938697 0.000000 4.955305 4.882498 6.845595 6.793866 2.678246 5.336227 4.252297 5.406221 5.931533 7.747371 5.980699 7.560273 4.624358 7.813597 3.964617 4.434539 3.017340 3.612566 2.779989 5.903975 4.324752 2.153505 3.403975 1.082840 3.882557 2.151553 3.386852 8.734534 7.044182 5.807836 8.545774 7.219102 8.163514 8.650377 6.928952 5.279319 3.027790 4.010882 6.861198 3.906318 4.289518 0.000000 7.736214 2.872862 10.106491 10.555122 4.527690 9.927552 9.008611 10.252768 9.660430 10.678387 10.165787 10.781737 8.186200 10.042795 7.139791 8.026951 5.790405 6.870139 5.633178 10.599958 9.255106 3.389290 2.152653 3.882075 1.082334 3.409163 2.154524 11.702595 11.248956 9.848676 11.816837 10.150672 10.162865 10.672914 9.007098 8.978832 5.068906 7.056305 11.441777 8.863032 2.492146 4.964887 0.000000 6.400970 2.870087 8.833077 9.094307 4.574403 7.339796 6.091260 7.423632 8.080691 9.854247 7.940542 9.863853 6.856895 9.817678 5.937111 6.863350 4.956740 6.042315 5.019004 8.015403 6.187775 3.388917 3.879116 2.150310 3.408398 1.082314 2.155049 10.796391 8.982819 7.525512 10.881398 9.567888 9.982477 10.708779 8.941345 7.742472 4.468245 6.404597 9.041458 5.531077 4.961883 2.482083 4.301084 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2991136 0.0860737 0.0781877 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= 712 RedAO= T EigKep= 1.21D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 8.91D-07 NBFU= 709 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= 724 724 724 724 724 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96660631652 -2044.96660632 1 2.038171000313e+03 -1.035480535487e+04 3.498542415818e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.6343 267.54 0.0223 0.000 103 107 0.13019 104 107 0.11590 105 106 0.66494 -2044.79630029 2 Singlet-A 4.9047 252.79 0.3923 0.000 105 107 0.68562 3 Singlet-A 4.9886 248.54 0.0162 0.000 101 107 0.18606 103 106 -0.12137 103 109 -0.12492 104 106 0.21351 104 107 0.20636 104 109 -0.10737 105 108 0.54672 4 Singlet-A 5.2878 234.47 0.0147 0.000 103 106 -0.15714 104 106 0.47740 104 107 0.16492 105 108 -0.33598 105 109 0.31051 5 Singlet-A 5.3731 230.75 0.0073 0.000 103 106 0.12334 103 107 -0.21940 104 106 -0.25843 104 107 0.12178 105 108 0.12476 105 109 0.54824 6 Singlet-A 5.4853 226.03 0.0377 0.000 101 107 -0.10925 103 106 -0.12881 103 107 0.17399 103 108 -0.19568 104 106 -0.24820 104 107 0.40618 104 108 0.32339 105 106 -0.17402 7 Singlet-A 5.5316 224.14 0.0035 0.000 104 110 0.14152 105 110 0.68028 8 Singlet-A 5.5951 221.59 0.1812 0.000 103 106 0.53258 103 107 0.23861 103 108 -0.12706 104 106 0.19698 104 108 0.16978 104 109 0.10735 9 Singlet-A 5.6986 217.57 0.0053 0.000 101 106 -0.12706 103 106 0.15314 103 107 -0.17463 104 107 0.33266 104 108 -0.25477 104 109 0.16882 105 109 -0.11518 105 111 0.34207 105 112 -0.16662 105 113 -0.16464 10 Singlet-A 5.7113 217.08 0.0095 0.000 101 106 0.11001 103 106 -0.14591 103 107 0.10354 104 107 -0.23884 104 108 0.24478 105 109 0.12569 105 111 0.38556 105 112 -0.26699 105 113 -0.19730 PT42857.400S Tue Jul 6 08:14:19 2021 GINC-CIBELES04 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9666063 RMSD=6.434e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 0.952209809 -1.3387913275 2.1574525172 0 -7.0463586757 -0.1529804187 1.0313319782 0 3.7544890247 -1.1350941185 1.0141359483 0 4.1589375369 0.2494199632 -0.7099540227 0 -1.9790900332 -0.6753360194 -1.97205457 0 2.5983508593 2.3477745519 0.7324479506 0 1.2945073503 2.6443894809 0.9996720246 0 2.1007985642 4.0024958702 -0.6186499168 0 3.2273470964 -0.0154070403 0.326495717 0 4.5084036389 -1.9424367237 0.0640675397 0 3.2464040897 1.1755666062 1.2990171452 0 4.5955383555 -1.0393187593 -1.1804539956 0 1.8243326044 -0.2660700502 -0.2506159165 0 3.8235457923 -3.2725489712 -0.1838995861 0 0.7646911657 -0.8182584586 0.4781373407 0 1.5400563984 0.1614967534 -1.552479204 0 -0.5088514529 -0.9652317951 -0.0607711489 0 0.2759698389 0.0407827491 -2.1138828839 0 -0.7455527642 -0.5233785358 -1.3590957143 0 3.0506541472 3.1566770703 -0.2417145225 0 1.0493782581 3.6423806861 0.1705718274 0 -3.1391980315 -0.5489895924 -1.2107366472 0 -4.136639204 -1.4975516006 -1.4050831526 0 -3.3248164451 0.5266139512 -0.3447160636 0 -5.3444186734 -1.3755994735 -0.7207402564 0 -4.5261509246 0.6468028614 0.34769019 0 -5.5213375738 -0.30651792 0.150828219 0 5.4933714673 -2.090715542 0.5101690383 0 4.2848503597 1.4121954108 1.526836512 0 2.7255072269 0.9127323794 2.2159782504 0 5.6085199275 -0.9279394731 -1.5626764517 0 3.9355073417 -1.3936846962 -1.9780720512 0 3.7549470039 -3.8488442889 0.7413836482 0 4.4007166943 -3.8537036147 -0.9094730714 0 2.8176674758 -3.1166178654 -0.5818650749 0 2.3332166532 0.6139134485 -2.1321119049 0 -1.3044677114 -1.4039806444 0.5255808083 0 0.0748532416 0.3845795333 -3.1206157235 0 4.056110067 3.1008980003 -0.626196361 0 0.0876556803 4.1298720283 0.1377021421 0 -3.9674033285 -2.3227828951 -2.0855047213 0 -2.5405120098 1.2607117008 -0.2086689711 0 -6.128386159 -2.1081609294 -0.8628515174 0 -4.6836876681 1.4764798016 1.0246114802 Gaussian 16 6-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/water/CONF2 #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 difenoconazole_RR CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1384 A 1222 A 1222 1787 1384 105 105 2773.1709738466 44 44 44 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 -0.0546220052 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.164030 0.000000 3.033387 10.845421 0.000000 4.585579 11.346923 2.247875 0.000000 5.107399 5.913577 6.480944 6.334308 0.000000 4.281493 9.968126 3.680540 2.986477 6.116085 0.000000 4.162133 8.797518 4.509569 4.106539 5.528849 1.363597 0.000000 6.128242 10.181400 5.638751 4.281338 6.352897 2.193428 2.261310 0.000000 3.206244 10.298774 1.415778 1.418528 5.729383 2.478923 3.356122 4.278546 0.000000 4.170511 11.732446 1.456990 2.350632 6.916568 4.743516 5.678332 6.450185 2.328823 0.000000 3.510304 10.381602 2.382952 2.392996 6.436734 1.454319 2.461087 3.602969 1.537719 3.583251 0.000000 4.950267 11.883239 2.352182 1.439735 6.632108 4.372683 5.405503 5.653251 2.278429 1.540146 3.587988 0.000000 2.776711 8.963556 2.465827 2.434564 4.194863 2.897879 3.211652 4.293313 1.537641 3.180168 2.549895 3.023590 0.000000 4.179225 11.373800 2.451280 3.576798 6.604059 5.824846 6.542709 7.488868 3.350363 1.516482 4.724179 2.564451 3.611124 0.000000 1.768111 7.858824 3.053943 3.751321 3.681332 3.667526 3.541558 5.121308 2.594656 3.930727 3.287565 4.180333 1.399583 3.977239 0.000000 4.044752 8.972263 3.629376 2.752475 3.641528 3.334770 3.569107 3.992461 2.531559 3.981312 3.474333 3.303987 1.399455 4.345113 2.384222 0.000000 2.682306 6.677682 4.400040 4.866731 2.428713 4.610847 4.172051 5.639133 3.874445 5.113058 4.531444 5.226277 2.443075 4.910045 1.390660 2.773578 0.000000 4.539254 7.971601 4.823617 4.134245 2.370282 4.337887 4.184544 4.610954 3.830043 5.156561 4.664665 4.549350 2.441997 5.223820 2.774053 1.388402 2.417287 0.000000 3.989161 6.749185 5.124139 5.007257 1.385794 4.878500 4.445265 5.397547 4.345479 5.625227 5.087995 5.368926 2.810560 5.460374 2.396501 2.393838 1.391729 1.389781 0.000000 5.510781 10.701596 4.526792 3.146376 6.555664 1.344580 2.210776 1.326543 3.227414 5.312203 2.517334 4.568838 3.635814 6.475774 4.641543 3.601543 5.449124 4.573039 5.403937 0.000000 5.363694 8.982574 5.554592 4.685816 5.692552 2.095477 1.320410 1.363099 4.259961 6.570113 3.490771 6.026511 4.006737 7.459082 4.480284 3.914872 4.869465 4.334559 4.786983 2.100236 0.000000 5.357994 4.522123 7.267496 7.358738 1.393348 6.714661 5.894177 6.965928 6.571202 7.877349 7.074523 7.750322 5.063449 7.546653 4.262060 4.745208 2.900759 3.581463 2.398375 7.279096 6.084387 0.000000 6.213956 4.026221 8.261592 8.505981 2.377502 8.044605 7.241262 8.353121 7.708658 8.780267 8.304640 8.747077 6.195363 8.246602 5.294431 5.915999 3.905302 4.726520 3.528540 8.641323 7.469697 1.390118 0.000000 5.294671 4.025572 7.397589 7.497787 2.429793 6.289739 5.256473 6.449348 6.608718 8.223299 6.804700 8.116811 5.210656 8.096826 4.382903 5.025832 3.199357 4.041243 2.963790 6.897425 5.395100 1.393330 2.425011 0.000000 6.923357 2.731511 9.265946 9.641296 3.658086 8.891730 7.949558 9.185074 8.741967 9.900269 9.186409 9.956263 7.269324 9.377536 6.250533 7.102848 4.897619 5.961187 4.720524 9.552395 8.176503 2.405489 1.393531 2.799751 0.000000 6.101660 2.731019 8.496370 8.758270 3.690093 7.334839 6.188335 7.490724 7.781754 9.402541 7.848390 9.401247 6.443597 9.239120 5.491487 6.375346 4.347895 5.430190 4.309915 8.003427 6.331776 2.404631 2.796818 1.391789 2.429242 0.000000 6.855578 1.767640 9.352689 9.734359 4.146104 8.562295 7.475569 8.789577 8.755289 10.162651 8.965947 10.230371 7.356743 9.810007 6.315312 7.278982 5.060009 6.233643 5.013484 9.253478 7.666061 2.754495 2.399336 2.400912 1.390636 1.392110 0.000000 4.888873 12.699262 2.047171 2.957304 8.000151 5.303843 6.347542 7.064772 3.078231 1.091400 4.042245 2.183975 4.167730 2.160273 4.896998 4.995566 6.133463 6.216930 6.698871 5.836722 7.261735 8.936425 9.836521 9.238056 10.930884 10.388033 11.164063 0.000000 4.367161 11.449524 2.651948 2.524110 7.472414 2.085819 3.276943 4.010343 2.144104 3.666500 1.089158 3.665497 3.468438 5.008618 4.297233 4.310490 5.581419 5.586299 6.113919 2.773847 4.157098 8.152119 9.379993 7.886317 10.273569 8.922441 10.050308 3.842463 0.000000 2.866595 9.900934 2.587822 3.325024 6.495754 2.067940 2.554564 4.239341 2.164123 3.995176 1.086845 4.340884 2.878503 4.947897 3.140258 4.021308 4.378517 5.050567 5.185733 3.343839 3.800536 6.947933 8.124691 6.581235 8.887321 7.493181 8.588473 4.426235 1.776494 0.000000 5.974059 12.941228 3.181243 2.052949 7.602843 5.005898 6.159372 6.124091 3.173590 2.210375 4.265398 1.088408 4.059513 3.253360 5.257340 4.211813 6.299154 5.447783 6.370193 4.997170 6.684142 8.762992 9.763064 9.132560 10.994368 10.432683 11.278120 2.379495 4.095537 5.096868 0.000000 5.099573 11.454136 3.008811 2.087543 5.958064 4.809722 5.669910 5.859433 2.777080 2.190816 4.220809 1.094263 2.951725 2.600331 4.051932 2.887543 4.859212 3.932983 4.801342 4.950121 6.189375 7.166154 8.093124 7.685551 9.364734 9.009574 9.754284 3.017306 4.503264 4.936975 1.785621 0.000000 4.020069 11.419794 2.727423 4.366390 7.093172 6.303640 6.948565 8.138147 3.891752 2.158899 5.080775 3.506207 4.188986 1.092232 4.265604 5.123513 5.209477 5.948532 5.977059 7.109138 7.985260 7.888539 8.509585 8.393289 9.542180 9.430929 9.947175 2.483263 5.345678 5.089871 4.156454 3.668222 0.000000 5.255760 12.185960 3.392450 4.115081 7.206458 6.663540 7.451079 8.191097 4.199635 2.147631 5.612791 2.834104 4.465754 1.094223 4.935592 4.971787 5.759117 5.799238 6.146325 7.170356 8.281862 8.237852 8.870374 8.898876 10.057051 10.075911 10.590275 2.513445 5.803337 5.940849 3.231959 2.722135 1.772673 0.000000 3.760912 10.425189 2.711326 3.625689 5.558900 5.624509 6.165264 7.155210 3.257371 2.157433 4.705782 2.798983 3.036785 1.092924 3.258953 3.649715 3.995714 4.333184 4.474988 6.286829 7.026882 6.517088 7.187590 7.145592 8.346861 8.304160 8.830204 3.066660 5.206669 4.906331 3.679832 2.483437 1.779223 1.776701 0.000000 4.911273 9.928340 3.870132 2.342786 4.503751 3.358910 3.874251 3.718478 2.690774 4.011180 3.594720 2.959211 2.138542 4.595781 3.365232 1.081554 3.855062 2.135667 3.371915 3.248687 4.015247 5.669973 6.844406 5.934285 8.055819 7.293931 8.231223 4.927803 4.223036 4.375965 3.664584 2.573230 5.494952 5.072377 4.068762 0.000000 2.785650 5.898313 5.089600 5.840298 2.687791 5.417606 4.834122 6.491155 4.743956 5.855972 5.287977 6.152528 3.418584 5.503765 2.150986 3.854915 1.081348 3.398808 2.154031 6.352592 5.579640 2.666841 3.428909 2.926845 4.227922 3.823166 4.373426 6.832456 6.338283 4.946241 7.237184 5.807385 5.623309 6.372570 4.599083 4.936393 0.000000 5.621189 8.260708 5.739800 4.744397 2.580949 5.006823 4.855004 4.842892 4.688367 5.934103 5.497049 5.121358 3.423583 6.004297 3.856646 2.157693 3.394901 1.082661 2.144856 4.982769 4.732323 3.853481 4.921599 4.391304 6.182729 5.767768 6.518996 6.976390 6.354438 5.981985 5.896723 4.401395 6.810287 6.447115 5.121198 2.475871 4.289082 0.000000 6.090463 11.687598 4.552504 2.854561 7.245338 2.130298 3.237020 2.153179 3.362414 5.110407 2.840594 4.211838 4.056891 6.393007 5.235721 3.978518 6.139380 5.085959 6.060403 1.077905 3.157290 8.089241 9.427277 7.822036 10.412392 8.979212 10.195183 5.505443 2.745831 3.825772 4.417975 4.695038 7.089421 6.968894 6.339811 3.379532 7.096218 5.426870 0.000000 5.893482 8.368725 6.475621 5.687861 5.640260 3.135791 2.099081 2.154307 5.203522 7.511416 4.478199 6.984202 4.742483 8.297960 5.005823 4.551284 5.133741 4.671804 4.958566 3.141723 1.078721 5.841457 7.203662 4.986097 7.781682 5.784728 7.151401 8.249618 5.189596 4.650535 7.678065 7.056355 8.801896 9.134361 7.777040 4.749375 5.719439 4.964274 4.170247 0.000000 6.570656 4.889037 8.405117 8.633990 2.584636 8.536047 7.866309 8.887288 7.931341 8.752407 8.702440 8.705766 6.414132 8.075707 5.588253 6.065301 4.231320 4.857310 3.761097 9.092699 8.114256 2.144175 1.082876 3.400342 2.157756 3.879572 3.388395 9.813136 9.751859 8.588735 9.691091 7.958063 8.363902 8.587910 6.994876 6.951559 3.840988 4.974043 9.794012 7.938697 0.000000 4.955305 4.882498 6.845595 6.793866 2.678246 5.336227 4.252297 5.406221 5.931533 7.747371 5.980699 7.560273 4.624358 7.813597 3.964617 4.434539 3.017340 3.612566 2.779989 5.903975 4.324752 2.153505 3.403975 1.082840 3.882557 2.151553 3.386852 8.734534 7.044182 5.807836 8.545774 7.219102 8.163514 8.650377 6.928952 5.279319 3.027790 4.010882 6.861198 3.906318 4.289518 0.000000 7.736214 2.872862 10.106491 10.555122 4.527690 9.927552 9.008611 10.252768 9.660430 10.678387 10.165787 10.781737 8.186200 10.042795 7.139791 8.026951 5.790405 6.870139 5.633178 10.599958 9.255106 3.389290 2.152653 3.882075 1.082334 3.409163 2.154524 11.702595 11.248956 9.848676 11.816837 10.150672 10.162865 10.672914 9.007098 8.978832 5.068906 7.056305 11.441777 8.863032 2.492146 4.964887 0.000000 6.400970 2.870087 8.833077 9.094307 4.574403 7.339796 6.091260 7.423632 8.080691 9.854247 7.940542 9.863853 6.856895 9.817678 5.937111 6.863350 4.956740 6.042315 5.019004 8.015403 6.187775 3.388917 3.879116 2.150310 3.408398 1.082314 2.155049 10.796391 8.982819 7.525512 10.881398 9.567888 9.982477 10.708779 8.941345 7.742472 4.468245 6.404597 9.041458 5.531077 4.961883 2.482083 4.301084 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2991136 0.0860737 0.0781877 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= 1222 RedAO= T EigKep= 1.13D-06 NBF= 1222 NBsUse= 1216 1.00D-06 EigRej= 8.89D-07 NBFU= 1216 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= 1353 1353 1353 1353 1353 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97147189056 -2045.05425743078 -0.082785540219 -2045.05418922851 0.000068202266 -2045.05478134464 -0.000592116131 -2045.05483463963 -0.000053294986 -2045.05484146050 -0.000006820869 -2045.05484208869 -0.000000628197 -2045.05484213754 -0.000000048844 -2045.05484214501 -0.000000007468 -2045.05484214514 -0.000000000133 -2045.05484214562 -0.000000000478 -2045.05484214553 0.000000000084 -2045.05484215 12 2.037764541172e+03 -1.035494729966e+04 3.499002583927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT33693.700S Tue Jul 6 08:49:30 2021 GINC-CIBELES04 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RRCONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0548421 RMSD=4.745e-09 Dipole=1.9418585,-1.6024327,-1.0633018 Quadrupole=9.8398618,-6.1471219,-3.6927399,-5.8105449,-0.6341738,8.0643473 PG=C01 [X(C19H17Cl2N3O3)] 0 0.952209809 -1.3387913275 2.1574525172 0 -7.0463586757 -0.1529804187 1.0313319782 0 3.7544890247 -1.1350941185 1.0141359483 0 4.1589375369 0.2494199632 -0.7099540227 0 -1.9790900332 -0.6753360194 -1.97205457 0 2.5983508593 2.3477745519 0.7324479506 0 1.2945073503 2.6443894809 0.9996720246 0 2.1007985642 4.0024958702 -0.6186499168 0 3.2273470964 -0.0154070403 0.326495717 0 4.5084036389 -1.9424367237 0.0640675397 0 3.2464040897 1.1755666062 1.2990171452 0 4.5955383555 -1.0393187593 -1.1804539956 0 1.8243326044 -0.2660700502 -0.2506159165 0 3.8235457923 -3.2725489712 -0.1838995861 0 0.7646911657 -0.8182584586 0.4781373407 0 1.5400563984 0.1614967534 -1.552479204 0 -0.5088514529 -0.9652317951 -0.0607711489 0 0.2759698389 0.0407827491 -2.1138828839 0 -0.7455527642 -0.5233785358 -1.3590957143 0 3.0506541472 3.1566770703 -0.2417145225 0 1.0493782581 3.6423806861 0.1705718274 0 -3.1391980315 -0.5489895924 -1.2107366472 0 -4.136639204 -1.4975516006 -1.4050831526 0 -3.3248164451 0.5266139512 -0.3447160636 0 -5.3444186734 -1.3755994735 -0.7207402564 0 -4.5261509246 0.6468028614 0.34769019 0 -5.5213375738 -0.30651792 0.150828219 0 5.4933714673 -2.090715542 0.5101690383 0 4.2848503597 1.4121954108 1.526836512 0 2.7255072269 0.9127323794 2.2159782504 0 5.6085199275 -0.9279394731 -1.5626764517 0 3.9355073417 -1.3936846962 -1.9780720512 0 3.7549470039 -3.8488442889 0.7413836482 0 4.4007166943 -3.8537036147 -0.9094730714 0 2.8176674758 -3.1166178654 -0.5818650749 0 2.3332166532 0.6139134485 -2.1321119049 0 -1.3044677114 -1.4039806444 0.5255808083 0 0.0748532416 0.3845795333 -3.1206157235 0 4.056110067 3.1008980003 -0.626196361 0 0.0876556803 4.1298720283 0.1377021421 0 -3.9674033285 -2.3227828951 -2.0855047213 0 -2.5405120098 1.2607117008 -0.2086689711 0 -6.128386159 -2.1081609294 -0.8628515174 0 -4.6836876681 1.4764798016 1.0246114802