Gaussian 16 GINC-CIBELES2-324 PAULAPLA Optimization difenoconazole_RR CONF88 gas 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 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-2508559/Gau-30136.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508559/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RR/gas/CONF88/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF88 gas 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 1.7283 1.7265 1.3873 1.4159 1.3989 1.4106 1.3573 1.3664 1.3361 1.4352 1.3422 1.309 1.3074 1.3509 1.5309 1.5284 1.5398 1.5154 1.0936 1.0878 1.0913 1.0903 1.0972 1.3938 1.3927 1.0914 1.091 1.0891 1.387 1.382 1.0812 1.3875 1.0816 1.3869 1.0816 1.0783 1.0787 1.3889 1.3855 1.3843 1.0825 1.3858 1.0819 1.3868 1.0811 1.3852 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 26 109.1409 107.0594 120.2401 121.1796 109.6036 129.0828 102.6912 102.5541 105.8479 109.8641 112.2952 107.887 110.5713 110.2029 103.4182 112.0443 107.0492 113.4486 110.9998 109.5862 112.1271 107.6464 109.884 110.3777 108.7567 107.9632 104.3176 108.5598 111.1143 113.1498 111.2464 108.4073 123.4071 119.7589 116.8236 110.2706 111.4537 110.9622 108.0127 107.7652 108.2459 121.6862 116.3741 121.9324 122.3989 118.9637 118.6314 119.5175 119.4031 121.0779 119.3323 120.7446 119.9231 122.9066 117.0927 119.9558 110.2172 123.2536 126.527 114.9314 121.7841 123.2832 121.6678 117.9091 120.3585 119.7323 120.5603 119.7069 119.9159 119.7498 120.3326 119.7895 120.0215 120.1875 119.6536 120.0868 120.258 119.6694 119.7844 120.5461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -28.8363 -145.07 91.9053 13.3019 -109.2432 130.5935 33.1051 150.6713 -88.7496 -24.015 -144.925 95.9497 -28.4738 153.9706 -52.8145 130.0992 176.5689 0.4133 -98.8588 22.7287 140.0646 76.474 -161.9386 -44.6027 -0.5358 179.9726 -176.2979 4.2105 -0.1725 179.4337 0.3954 179.8663 -0.1364 -179.736 53.6712 -66.3371 175.3953 -61.2713 178.7203 60.4528 177.9189 57.9105 -60.357 45.803 -135.4138 163.7813 -17.4355 -77.031 101.7523 6.6429 124.443 -113.2329 128.2484 -113.9514 8.3726 -107.8413 9.9588 132.2829 -177.6927 62.3522 -58.3649 65.6578 -54.2973 -175.0144 -59.0189 -178.9741 60.3089 1.5111 -179.507 -177.3053 1.6766 178.98 -0.1185 -2.1582 178.7434 179.0315 -0.5233 -0.0015 -179.5562 0.9423 -179.1667 -179.9563 -0.0653 -178.7808 -1.2926 0.7663 178.2545 178.4689 0.8375 -1.4231 -179.0544 -177.3319 2.423 -0.3159 179.439 176.8858 -2.6354 -0.2403 -179.7615 0.4452 -179.9992 -179.3118 0.2438 0.6623 -179.7912 -179.8194 -0.2729 179.8423 -0.0211 0.2875 -179.5759 179.6025 -0.5342 0.0568 179.9201 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2724.3784002030 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= 1.41D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.14D-07 NBFU= 709 Berny optimization. local minimum Step number 55 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00336 0.00372 0.00463 0.00587 0.00832 0.00986 0.01479 0.01591 0.01886 0.02118 0.02224 0.02243 0.02259 0.02268 0.02272 0.02275 0.02279 0.02280 0.02281 0.02287 0.02297 0.02322 0.02352 0.02452 0.02578 0.02611 0.02885 0.03414 0.04069 0.04423 0.04932 0.05157 0.05427 0.05510 0.05707 0.05747 0.05842 0.06348 0.06661 0.08565 0.09322 0.09910 0.10398 0.10992 0.11240 0.12518 0.14107 0.15066 0.15541 0.15810 0.15934 0.15954 0.15994 0.16007 0.16010 0.16034 0.16071 0.16142 0.16378 0.16597 0.20091 0.20590 0.21121 0.21872 0.22081 0.22451 0.22676 0.23268 0.23792 0.24264 0.24839 0.25038 0.25229 0.25374 0.25902 0.26664 0.29483 0.30840 0.30991 0.31390 0.32285 0.33057 0.33828 0.34406 0.34640 0.34700 0.34725 0.34803 0.34925 0.34973 0.35208 0.35713 0.35763 0.35811 0.35828 0.35863 0.35874 0.35882 0.36195 0.36425 0.36740 0.38000 0.38751 0.40637 0.41218 0.42025 0.43015 0.43555 0.43966 0.44572 0.45888 0.47593 0.47794 0.47988 0.48024 0.48331 0.48428 0.50870 0.51753 0.53674 0.54568 0.56099 0.56791 0.61051 0.67589 -3.52312258e-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 3.32650 3.32266 2.67270 2.72004 2.69945 2.70515 2.59933 2.61626 2.56864 2.73933 2.55642 2.49834 2.49527 2.57789 2.92169 2.89178 2.88115 2.86071 2.07135 2.05360 2.06217 2.05999 2.07358 2.64770 2.64443 2.06670 2.06475 2.06221 2.63174 2.62301 2.04424 2.63200 2.04270 2.63071 2.04567 2.03723 2.03946 2.63417 2.62761 2.62898 2.04647 2.63235 2.04612 2.63238 2.04521 2.62923 2.04512 1.90309 1.88321 2.09801 2.11929 1.91019 2.24798 1.78932 1.79189 1.86275 1.95447 1.91696 1.85571 1.93928 1.93295 1.76769 1.90544 1.90397 2.02532 1.92247 1.92994 1.94997 1.88069 1.90576 1.92477 1.89039 1.91211 1.79535 1.88574 1.92699 1.98862 1.94114 1.92131 2.16076 2.07944 2.04292 1.92343 1.92811 1.92237 1.90359 1.89046 1.89518 2.13019 2.02693 2.12605 2.13326 2.06047 2.08939 2.08349 2.09138 2.10831 2.08120 2.11987 2.08211 2.14488 2.03790 2.09921 1.92641 2.13984 2.21687 2.00693 2.12382 2.15239 2.11991 2.05329 2.10800 2.08760 2.09243 2.10315 2.08990 2.08060 2.11268 2.08480 2.10281 2.09554 2.08313 2.10372 2.09632 2.08423 2.08607 2.11288 0.20572 -1.81826 2.30966 -0.49826 -2.64347 1.52896 0.20434 2.29333 -1.88524 -0.50265 -2.61116 1.57006 -0.46810 2.72602 -0.94956 2.25916 3.04341 0.00697 -1.66992 0.44700 2.52257 1.34434 -2.82193 -0.74636 -0.00759 3.12295 -3.03401 0.09653 -0.00436 3.12720 0.00454 -3.12538 0.00001 -3.13136 0.97326 -1.11791 3.07298 -1.05498 3.13703 1.04474 3.11951 1.02834 -1.06395 0.91556 -2.23835 2.97255 -0.18136 -1.25227 1.87701 0.59998 2.63648 -1.46281 2.66032 -1.58637 0.59753 -1.41356 0.62294 2.80683 3.12559 1.02081 -1.07281 1.14280 -0.96198 -3.05560 -1.06276 3.11565 1.02203 0.01261 -3.13741 -3.11690 0.01626 3.13210 0.00369 -0.02098 3.13379 3.13522 -0.00511 0.00159 -3.13875 0.00764 -3.13339 3.13584 -0.00519 -3.10299 -0.01570 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0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 3.32650 3.32266 2.67269 2.72004 2.69945 2.70515 2.59933 2.61625 2.56864 2.73933 2.55642 2.49834 2.49527 2.57788 2.92168 2.89178 2.88115 2.86072 2.07135 2.05360 2.06217 2.05999 2.07358 2.64770 2.64443 2.06670 2.06475 2.06221 2.63174 2.62301 2.04424 2.63200 2.04270 2.63071 2.04567 2.03723 2.03946 2.63417 2.62762 2.62899 2.04647 2.63235 2.04612 2.63238 2.04521 2.62924 2.04512 1.90309 1.88320 2.09802 2.11929 1.91019 2.24799 1.78932 1.79189 1.86276 1.95447 1.91696 1.85570 1.93928 1.93295 1.76769 1.90544 1.90396 2.02532 1.92248 1.92994 1.94996 1.88068 1.90577 1.92477 1.89039 1.91211 1.79536 1.88573 1.92699 1.98863 1.94114 1.92131 2.16076 2.07944 2.04292 1.92343 1.92811 1.92237 1.90359 1.89046 1.89518 2.13018 2.02693 2.12605 2.13326 2.06047 2.08939 2.08349 2.09138 2.10831 2.08120 2.11987 2.08211 2.14489 2.03789 2.09921 1.92642 2.13983 2.21687 2.00693 2.12382 2.15239 2.11990 2.05330 2.10800 2.08760 2.09243 2.10315 2.08990 2.08060 2.11268 2.08480 2.10281 2.09555 2.08313 2.10372 2.09632 2.08423 2.08607 2.11288 0.20571 -1.81825 2.30965 -0.49826 -2.64347 1.52896 0.20435 2.29333 -1.88524 -0.50266 -2.61117 1.57005 -0.46800 2.72614 -0.94967 2.25904 3.04343 0.00696 -1.66994 0.44698 2.52255 1.34435 -2.82192 -0.74635 -0.00758 3.12294 -3.03403 0.09649 -0.00435 3.12720 0.00454 -3.12537 0.00001 -3.13136 0.97324 -1.11793 3.07297 -1.05501 3.13701 1.04472 3.11949 1.02832 -1.06397 0.91556 -2.23836 2.97256 -0.18137 -1.25226 1.87699 0.59999 2.63648 -1.46280 2.66033 -1.58636 0.59754 -1.41355 0.62294 2.80684 3.12557 1.02079 -1.07283 1.14278 -0.96200 -3.05562 -1.06278 3.11563 1.02201 0.01261 -3.13742 -3.11689 0.01627 3.13211 0.00369 -0.02099 3.13378 3.13522 -0.00510 0.00159 -3.13873 0.00764 -3.13339 3.13585 -0.00519 -3.10298 -0.01571 0.03733 3.12460 3.10174 0.01123 -0.04040 -3.13091 -3.08248 0.06264 -0.01010 3.13502 3.07745 -0.06036 0.00250 -3.13531 0.00910 -3.14091 -3.13604 -0.00286 0.00597 -3.14088 -3.13947 -0.00314 3.14033 -0.00064 0.00711 -3.13386 3.13528 -0.00693 -0.00107 3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000451 0.000091 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.955324e-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 1.7603 1.7583 1.4143 1.4394 1.4285 1.4315 1.3755 1.3845 1.3593 1.4496 1.3528 1.3221 1.3204 1.3642 1.5461 1.5303 1.5246 1.5138 1.0961 1.0867 1.0913 1.0901 1.0973 1.4011 1.3994 1.0936 1.0926 1.0913 1.3927 1.388 1.0818 1.3928 1.081 1.3921 1.0825 1.0781 1.0792 1.3939 1.3905 1.3912 1.0829 1.393 1.0828 1.393 1.0823 1.3913 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 109.0391 107.9002 120.2074 121.4265 109.446 128.7999 102.5204 102.6678 106.7278 111.9828 109.8339 106.3242 111.1127 110.7499 101.2814 109.1734 109.0893 116.0424 110.1497 110.5776 111.7248 107.7553 109.1921 110.2812 108.3111 109.5558 102.8661 108.0448 110.4083 113.9398 111.2192 110.0831 123.8026 119.1429 117.051 110.2043 110.4726 110.1436 109.0675 108.3154 108.586 122.0506 116.1343 121.8134 122.2267 118.056 119.713 119.3753 119.8274 120.7973 119.2439 121.4599 119.2962 122.8927 116.7631 120.2756 110.3754 122.6037 127.0174 114.9885 121.6861 123.3227 121.4618 117.6449 120.7797 119.6105 119.8875 120.5016 119.7423 119.2097 121.0476 119.4502 120.4822 120.0658 119.3547 120.5342 120.1104 119.4176 119.5231 121.0592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11.7867 -104.1785 132.3335 -28.548 -151.4595 87.6028 11.7081 131.3983 -108.0162 -28.7999 -149.6084 89.9577 -26.8201 156.1892 -54.4057 129.4404 174.3744 0.3991 -95.6794 25.6112 144.5325 77.0248 -161.6847 -42.7634 -0.4347 178.9317 -173.8357 5.5307 -0.2496 179.1754 0.2602 -179.0713 0.0006 -179.4138 55.7638 -64.0517 176.069 -60.446 179.7385 59.8592 178.7348 58.9193 -60.96 52.4575 -128.2481 170.3143 -10.3913 -71.7498 107.5446 34.3763 151.0592 -83.8129 152.425 -90.8921 34.2358 -80.9911 35.6918 160.8197 179.0829 58.488 -61.4674 65.4776 -55.1173 -175.0727 -60.8915 178.5137 58.5582 0.7226 -179.7604 -178.5854 0.9316 179.4563 0.2113 -1.2021 179.553 179.6351 -0.293 0.0911 -179.837 0.4378 -179.5302 179.6706 -0.2973 -177.788 -0.8993 2.1394 179.028 177.7169 0.6428 -2.3144 -179.3885 -176.6129 3.5893 -0.5787 179.6235 176.3249 -3.4589 0.1434 -179.6404 0.5211 -179.9607 -179.6823 -0.1641 0.3418 -179.9597 -179.8784 -0.1799 179.9278 -0.0366 0.4076 -179.5569 179.6384 -0.3972 -0.0614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0522561575 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.074370 0.000000 2.945851 10.282181 0.000000 4.507044 11.148310 2.222885 0.000000 5.062084 5.853523 6.376764 6.276486 0.000000 4.465727 12.287517 2.807236 2.844954 7.806498 0.000000 4.545588 12.597958 3.175712 3.927769 8.594070 1.336116 0.000000 6.475948 14.361836 4.360409 4.137368 9.855883 2.173368 2.242546 0.000000 3.149347 10.255605 1.387272 1.398857 5.690803 2.461375 3.335582 4.304186 0.000000 4.051035 10.614488 1.415851 2.331327 6.791638 3.789232 4.210258 4.874444 2.284126 0.000000 3.471411 11.004840 2.389847 2.369782 6.395085 1.435158 2.414619 3.571731 1.530880 3.555961 0.000000 4.895839 11.103785 2.321057 1.410648 6.622812 3.849876 4.677049 4.819785 2.259316 1.539763 3.546622 0.000000 2.731363 8.906068 2.422640 2.407311 4.163891 3.793706 4.629945 5.770464 1.528365 3.134650 2.509090 3.050100 0.000000 4.080759 9.592162 2.431394 3.515975 6.388763 5.154809 5.483215 6.362303 3.294713 1.515408 4.693449 2.554281 3.532007 0.000000 1.728315 7.774381 2.980451 3.710013 3.659464 4.561475 5.111288 6.647479 2.573764 3.838523 3.262670 4.179182 1.393786 3.854196 0.000000 3.993027 8.949470 3.586045 2.739690 3.607781 4.690759 5.724326 6.521645 2.527529 3.944421 3.433150 3.352011 1.392670 4.240089 2.373600 0.000000 2.653404 6.580295 4.312134 4.820461 2.411172 5.874626 6.457920 7.980912 3.851111 4.997543 4.513224 5.218828 2.431321 4.732275 1.386982 2.756832 0.000000 4.489819 7.951648 4.752246 4.108438 2.341041 5.976373 6.958075 7.873410 3.818429 5.074313 4.640456 4.569404 2.431470 5.048188 2.763553 1.382017 2.402211 0.000000 3.956077 6.683420 5.041854 4.975673 1.357294 6.480706 7.273007 8.521845 4.335659 5.515087 5.083773 5.372880 2.807909 5.255372 2.396933 2.389867 1.387528 1.386924 0.000000 5.721925 13.403846 3.641318 3.033660 8.667637 1.342211 2.188633 1.307357 3.251683 4.242213 2.507994 3.963050 4.649867 5.729905 5.633928 5.294003 6.916322 6.637939 7.349609 0.000000 5.803802 13.845899 4.056671 4.508631 9.750068 2.065691 1.308971 1.350872 4.266150 4.796782 3.445269 5.139832 5.687729 6.171386 6.310454 6.673206 7.671907 7.974886 8.413615 2.074076 0.000000 5.308211 4.488685 7.004343 7.250510 1.366356 8.667966 9.311665 10.752881 6.535652 7.406626 7.275123 7.464274 5.028213 6.782274 4.224983 4.721022 2.858076 3.564276 2.361603 9.627235 10.515389 0.000000 5.279796 3.984799 6.865335 7.353350 2.405961 8.900304 9.451379 10.920526 6.648518 7.090809 7.585296 7.316643 5.232324 6.215263 4.379395 5.082785 3.170763 4.099631 2.969883 9.865819 10.629280 1.388920 0.000000 6.125484 3.985066 8.127485 8.411780 2.357695 9.593283 10.192438 11.726582 7.621040 8.651298 8.181672 8.735328 6.119836 8.071241 5.222301 5.844648 3.839495 4.667125 3.464829 10.603261 11.435512 1.385499 2.407047 0.000000 6.072272 2.697130 7.886579 8.590056 3.659239 10.009118 10.445101 12.032578 7.813980 8.106140 8.725998 8.484294 6.452765 7.101227 5.468614 6.423982 4.299357 5.477150 4.299002 11.033468 11.643400 2.398471 1.384341 2.775742 0.000000 6.829507 2.697322 9.013500 9.516812 3.629724 10.637496 11.128465 12.775805 8.662806 9.506802 9.256365 9.738557 7.197048 8.776596 6.171570 7.046148 4.820682 5.916638 4.658771 11.704253 12.391845 2.399023 2.778630 1.385829 2.407254 0.000000 6.797277 1.726490 8.898263 9.588892 4.127199 10.819360 11.236886 12.909471 8.740610 9.256533 9.493602 9.620256 7.333240 8.340475 6.269058 7.286819 5.002563 6.247399 4.986689 11.893629 12.480283 2.762197 2.397369 2.395597 1.386845 1.385217 0.000000 4.747585 11.507832 2.026981 2.994434 7.874366 3.907087 4.091029 4.537936 3.065329 1.093638 4.059723 2.184913 4.138122 2.145611 4.801553 4.984774 6.011306 6.154094 6.593409 4.190527 4.428812 8.457440 8.093793 9.690417 9.049348 10.507456 10.210787 0.000000 2.814334 10.513647 2.709873 3.316386 6.273659 2.046789 2.496086 4.187356 2.164827 4.068887 1.087751 4.359099 2.735746 5.006648 3.001995 3.842605 4.214819 4.858728 5.011465 3.321334 3.733632 7.018943 7.348872 7.812149 8.394943 8.811601 9.067289 4.574375 0.000000 4.159063 11.215865 3.315921 2.612660 6.226682 2.077501 3.224785 3.970602 2.146846 4.332223 1.091307 3.977112 2.732247 5.441510 3.610669 3.253242 4.661206 4.389815 4.988363 2.766221 4.099772 7.245006 7.729263 8.089403 8.940373 9.260164 9.635493 4.912424 1.762485 0.000000 5.888898 12.144296 3.120776 2.039027 7.633081 4.164083 4.961631 4.627293 3.133589 2.208950 4.185010 1.090253 4.085332 3.268248 5.250815 4.291232 6.302209 5.512246 6.405838 3.934371 5.149649 8.505967 8.346276 9.786134 9.510130 10.799856 10.669374 2.366899 5.091236 4.566961 0.000000 5.159732 10.549457 3.031130 2.075748 6.044998 4.786030 5.666399 5.875172 2.833980 2.190660 4.247765 1.097153 3.086952 2.572737 4.169472 3.029042 4.966225 4.037725 4.901906 4.944716 6.206518 6.884622 6.690724 8.203729 7.879553 9.202246 9.053267 2.986381 4.998221 4.540235 1.774213 0.000000 5.162577 10.107974 3.366895 4.084027 7.040443 5.941010 6.291962 6.904111 4.164649 2.152621 5.590368 2.851800 4.430916 1.091446 4.849813 4.926411 5.622450 5.681384 5.989030 6.336359 6.830158 7.420618 6.754880 8.752521 7.600808 9.424640 8.905335 2.476320 6.004819 6.287560 3.285846 2.697268 0.000000 3.776641 8.699683 2.738402 3.543518 5.347337 5.437157 5.913048 6.897333 3.229167 2.167091 4.697137 2.781902 2.983864 1.091044 3.201938 3.521557 3.863765 4.128942 4.270898 6.097206 6.738476 5.738877 5.187347 7.052385 6.140335 7.784581 7.381675 3.064030 4.959066 5.306896 3.683336 2.462545 1.765814 0.000000 3.836049 9.375336 2.700512 4.307985 6.764063 5.447032 5.527144 6.664583 3.814089 2.159531 5.043589 3.497346 4.047205 1.089126 4.045885 4.958071 4.916785 5.693103 5.666989 6.161670 6.259086 6.981904 6.317909 8.200483 7.042192 8.776427 8.251767 2.493659 5.155159 5.911301 4.176481 3.640694 1.761490 1.766540 0.000000 4.864210 9.930300 3.856605 2.357511 4.463270 4.620881 5.792398 6.207340 2.701840 4.017692 3.555252 3.034196 2.137050 4.530097 3.357496 1.081234 3.837979 2.123930 3.363262 4.951687 6.574765 5.648827 6.011553 6.769738 7.370154 8.003787 8.257946 4.973021 4.220049 3.225217 3.784442 2.706452 5.067281 3.956336 5.388696 0.000000 2.753327 5.767068 4.988333 5.785699 2.691709 6.581270 7.004045 8.707911 4.709847 5.724488 5.261902 6.134830 3.400890 5.319750 2.136934 3.838088 1.081573 3.389436 2.155082 7.713095 8.263590 2.629901 2.861472 3.377156 3.728830 4.146429 4.285429 6.680894 4.782248 5.481840 7.224341 5.909853 6.221719 4.486068 5.307332 4.919231 0.000000 5.571122 8.277637 5.666291 4.717154 2.559130 6.759185 7.827700 8.549083 4.674010 5.850721 5.471121 5.136345 3.408987 5.816264 3.845120 2.146637 3.382029 1.081575 2.142414 7.281168 8.777012 3.855249 4.479318 4.878713 5.850604 6.162572 6.566068 6.916993 5.784108 5.083409 5.970977 4.478009 6.316510 4.887932 6.548080 2.453107 4.285028 0.000000 6.202064 13.548557 4.052974 2.799495 8.508481 2.133432 3.215620 2.133091 3.393609 4.469779 2.847161 3.807123 4.657747 5.937261 5.813490 5.019131 7.002038 6.348999 7.231414 1.078306 3.131243 9.570197 9.869094 10.569131 11.106285 11.738603 11.976435 4.542187 3.822638 2.762626 3.681570 4.672429 6.458489 6.204912 6.532085 4.481262 7.892916 6.854850 0.000000 6.422401 14.483255 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10.092516 8.565706 9.380875 7.648636 8.843451 6.824710 3.817448 4.880919 10.544265 12.368944 4.280910 0.000000 6.390204 2.841936 8.057606 8.899391 4.541295 10.373068 10.741478 12.323705 8.151359 8.147447 9.162962 8.632978 6.890814 6.993995 5.927947 6.945882 4.913332 6.115431 5.019694 11.384757 11.903580 3.379687 2.140762 3.856866 1.081128 3.386242 2.144767 9.024883 8.853468 9.476546 9.623054 8.017355 7.393091 6.101684 6.851074 7.863803 4.367155 6.518119 11.494864 12.568270 2.461690 4.938711 0.000000 7.624764 2.844181 9.935331 10.438845 4.497932 11.426836 11.894671 13.584661 9.552111 10.496322 10.041748 10.728666 8.092801 9.805756 7.045372 7.943970 5.705867 6.802707 5.559086 12.515273 13.174238 3.379601 3.859691 2.142736 3.386921 1.081063 2.143991 11.492091 9.541899 10.003943 11.794467 10.217664 10.479070 8.825559 9.779939 8.894920 4.988224 7.009632 12.558870 13.912453 4.942091 2.474147 4.278807 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4483806 0.0656348 0.0646459 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.147940 0.000000 3.045804 10.388105 0.000000 4.600739 11.333239 2.281210 0.000000 5.111359 5.905509 6.373947 6.319946 0.000000 4.465702 12.368962 2.892952 2.835967 7.861733 0.000000 4.559144 12.687894 3.223561 3.911788 8.674317 1.359263 0.000000 6.517167 14.476604 4.437722 4.095814 9.905591 2.194878 2.265506 0.000000 3.194243 10.366331 1.414330 1.428486 5.716422 2.480097 3.345761 4.318985 0.000000 4.464137 11.539525 1.439383 2.312080 7.440921 3.221888 3.510296 4.056002 2.323862 0.000000 3.431428 11.055112 2.455159 2.381703 6.440366 1.449592 2.450233 3.604463 1.546093 3.305593 0.000000 5.146029 11.706323 2.292375 1.431503 7.042774 3.584185 4.337435 4.365027 2.312316 1.524641 3.469054 0.000000 2.771180 9.002223 2.410542 2.440712 4.188232 3.821517 4.662258 5.793754 1.530266 3.512317 2.531516 3.309265 0.000000 4.998832 11.472211 2.407232 3.667800 7.966449 4.622861 4.639164 5.267599 3.597325 1.513825 4.687319 2.577367 4.465542 0.000000 1.760309 7.855879 3.003299 3.763868 3.684702 4.574667 5.142337 6.676441 2.586587 4.336944 3.249143 4.484078 1.401104 5.035201 0.000000 4.040771 9.044756 3.538647 2.738299 3.630664 4.745787 5.779872 6.550050 2.526986 4.325117 3.502068 3.632259 1.399374 5.246988 2.388451 0.000000 2.682881 6.645720 4.322028 4.870955 2.431602 5.899441 6.506058 8.016769 3.866114 5.588879 4.516134 5.584355 2.441274 6.153806 1.392657 2.772445 0.000000 4.536106 8.033401 4.710851 4.118683 2.356804 6.033185 7.024503 7.908284 3.824369 5.575446 4.703067 4.914755 2.440602 6.325259 2.777866 1.388040 2.415141 0.000000 3.992021 6.752957 5.020731 5.005592 1.375504 6.520202 7.331951 8.555870 4.343901 6.106259 5.114602 5.754231 2.814556 6.714768 2.404642 2.398459 1.392792 1.392114 0.000000 5.744024 13.503337 3.739367 3.010336 8.707707 1.352798 2.214048 1.320440 3.275471 3.587943 2.527632 3.617058 4.674655 5.007242 5.650914 5.333071 6.938233 6.677215 7.377161 0.000000 5.842939 13.956104 4.109269 4.472117 9.821729 2.091553 1.322064 1.364159 4.274909 3.953318 3.484450 4.694270 5.715100 5.009765 6.347067 6.711234 7.721887 8.024827 8.464557 2.096314 0.000000 5.351169 4.523129 7.027429 7.338526 1.384464 8.722699 9.385015 10.815479 6.582520 8.156099 7.311809 7.948600 5.070371 8.502211 4.258365 4.766451 2.881303 3.603062 2.392700 9.679274 10.589957 0.000000 5.330576 4.021352 6.903392 7.505333 2.423701 8.975552 9.519510 11.011326 6.728257 7.957605 7.639844 7.880238 5.301360 8.055473 4.431076 5.151715 3.201756 4.154752 3.007369 9.957497 10.707747 1.393943 0.000000 6.168839 4.022098 8.161521 8.470233 2.374147 9.629690 10.269125 11.772848 7.654433 9.363542 8.196838 9.186735 6.150328 9.767563 5.251757 5.876693 3.865635 4.694401 3.492587 10.626054 11.511643 1.390473 2.420792 0.000000 6.127785 2.727269 7.948918 8.764022 3.683918 10.086107 10.514277 12.134172 7.907306 9.019298 8.777008 9.074833 6.531555 8.981433 5.529396 6.500989 4.338701 5.538429 4.343051 11.132610 11.729077 2.407256 1.391197 2.792960 0.000000 6.877773 2.727328 9.069953 9.608691 3.653375 10.679466 11.205281 12.836196 8.715315 10.287515 9.272734 10.235274 7.243512 10.550660 6.213355 7.093576 4.855700 5.957062 4.696119 11.740981 12.474931 2.407407 2.794892 1.392981 2.424064 0.000000 6.847204 1.758274 8.962877 9.726789 4.147443 10.875393 11.306171 12.990861 8.814617 10.120750 9.521587 10.173110 7.395281 10.184585 6.319352 7.347686 5.037673 6.295919 5.024549 11.960625 12.563628 2.764860 2.404477 2.403406 1.392997 1.391330 0.000000 4.942858 12.424103 2.074908 2.736695 8.303607 2.729908 2.806847 3.115229 2.801550 1.096110 3.291510 2.162716 4.213147 2.158598 5.030945 5.086454 6.360563 6.401113 6.943056 2.921582 2.986788 9.043448 8.908659 10.196986 9.960278 11.134319 11.014785 0.000000 2.728083 10.538264 2.757260 3.334000 6.341948 2.059870 2.539721 4.227207 2.176270 3.874024 1.086720 4.309989 2.767072 5.080918 2.987062 3.931346 4.226294 4.946706 5.063299 3.341292 3.784194 7.060272 7.383196 7.844132 8.417530 8.832093 9.079434 3.875444 0.000000 4.097428 11.244673 3.369397 2.602405 6.272738 2.081391 3.269575 3.992663 2.154386 4.127854 1.091252 3.932811 2.755361 5.562244 3.582715 3.350967 4.652191 4.475107 5.022855 2.762708 4.142349 7.275322 7.783801 8.083843 8.984641 9.251999 9.645365 4.141651 1.779236 0.000000 6.159812 12.763756 3.240789 2.050431 7.969572 3.892341 4.651949 4.126606 3.198286 2.204916 4.082922 1.090099 4.283758 3.132111 5.518554 4.468209 6.614582 5.753178 6.705445 3.532632 4.712593 8.936875 8.900950 10.170258 10.114718 11.253033 11.215912 2.425525 5.023028 4.435431 0.000000 5.328056 11.166448 2.753630 2.085360 6.586476 4.565697 5.311435 5.462283 2.824936 2.177062 4.215882 1.097290 3.353064 2.699149 4.462210 3.423991 5.368717 4.528153 5.386047 4.683461 5.751111 7.457406 7.291550 8.759111 8.482805 9.777851 9.643498 3.062782 4.971602 4.620122 1.792718 0.000000 6.081031 12.424475 3.358855 4.183480 8.855658 5.192067 5.202198 5.422616 4.411588 2.152049 5.450281 2.884625 5.365556 1.093650 6.054769 6.007931 7.157800 7.112471 7.620115 5.321282 5.315418 9.435304 8.970193 10.729846 9.904141 11.528157 11.141953 2.503102 5.954512 6.268074 3.074466 2.995965 0.000000 4.882151 10.661574 2.655591 3.857911 7.302764 5.269587 5.421529 6.165803 3.740780 2.154647 5.051657 2.810953 4.243905 1.092617 4.719265 4.888750 5.661671 5.800252 6.134081 5.739037 5.938612 7.773534 7.229054 9.080392 8.134537 9.822526 9.388417 3.066746 5.403994 5.856018 3.527535 2.505529 1.780622 0.000000 4.822512 11.448871 2.673598 4.402710 8.374723 4.785708 4.500773 5.434949 4.042614 2.149501 4.926533 3.503016 4.906538 1.091274 5.232728 5.881430 6.376900 6.920238 7.128843 5.327881 4.909734 8.784082 8.279237 9.993202 9.091254 10.682712 10.261520 2.486156 5.117138 5.913599 4.070334 3.722742 1.771169 1.773347 0.000000 4.901997 10.034974 3.775015 2.304462 4.496049 4.674438 5.833694 6.218528 2.680734 4.236037 3.636683 3.211239 2.133644 5.255430 3.365959 1.081764 3.854199 2.141344 3.379800 4.987357 6.591355 5.704588 6.090084 6.810667 7.456799 8.059792 8.327938 4.929211 4.318293 3.362579 3.849502 3.033065 5.857205 4.985042 6.027874 0.000000 2.780951 5.812444 5.018059 5.845035 2.703014 6.603861 7.056967 8.751075 4.731195 6.342185 5.255247 6.505951 3.413653 6.784294 2.146038 3.853302 1.080951 3.398854 2.156387 7.735071 8.323873 2.631133 2.856575 3.397813 3.736543 4.172425 4.300914 7.086049 4.779186 5.454948 7.559552 6.297143 7.827256 6.276457 6.865879 4.935033 0.000000 5.618023 8.343250 5.619898 4.726153 2.557413 6.834979 7.909419 8.596022 4.687197 6.337679 5.556721 5.480506 3.424350 7.072330 3.860322 2.160305 3.390351 1.082524 2.141182 7.337517 8.838700 3.880124 4.519055 4.891039 5.896190 6.187371 6.598452 7.168984 5.895587 5.203696 6.201889 5.002731 7.767962 6.507844 7.757023 2.489251 4.286861 0.000000 6.209312 13.634194 4.151799 2.781897 8.521950 2.136329 3.238707 2.149379 3.416631 3.944537 2.852297 3.533004 4.671912 5.405017 5.812014 5.049219 7.000478 6.372654 7.236886 1.078055 3.154385 9.601430 9.958400 10.555455 11.203293 11.743084 12.026544 3.470389 3.825038 2.733175 3.308551 4.525385 5.658579 6.024754 5.903997 4.521885 7.886931 6.899345 0.000000 6.471846 14.599249 4.857567 5.461497 10.728782 3.131985 2.100363 2.154822 5.216619 4.628969 4.471304 5.531589 6.641161 5.455878 7.169814 7.699354 8.549332 9.000275 9.373112 3.137463 1.079237 11.427154 11.479256 12.339254 12.436258 13.242192 13.275660 3.610273 4.632923 5.175367 5.514135 6.563363 5.679057 6.449902 5.187463 7.614211 9.078753 9.842751 4.167217 0.000000 5.029453 4.880673 6.198094 6.818523 2.667985 8.468018 9.013041 10.416088 6.124972 7.142434 7.196648 7.049496 4.775221 7.148117 4.055737 4.630269 3.042071 3.783373 2.853805 9.394417 10.145061 2.149481 1.082943 3.398326 2.153502 3.877777 3.391192 8.138614 7.039333 7.415874 8.060407 6.391842 8.020997 6.270782 7.423213 5.511957 2.960381 4.194556 9.393435 10.910675 0.000000 6.501671 4.887777 8.474500 8.579208 2.577473 9.647532 10.359514 11.789313 7.806749 9.692456 8.200912 9.432796 6.315771 10.243821 5.515478 5.955277 4.181875 4.760590 3.694725 10.602390 11.590522 2.138979 3.394038 1.082762 3.875532 2.160682 3.393546 10.469782 7.864144 7.954252 10.373463 9.075886 11.202799 9.623410 10.506014 6.832888 3.834854 4.866566 10.474074 12.453752 4.280215 0.000000 6.454988 2.861369 8.138156 9.119034 4.570547 10.470081 10.813761 12.451568 8.271442 9.126578 9.231829 9.271463 6.990549 8.907930 6.003521 7.041585 4.960495 6.190157 5.071211 11.516863 11.998859 3.392742 2.152747 3.875198 1.082281 3.401343 2.149974 10.088448 8.878519 9.542200 10.309852 8.631156 9.793206 8.014836 8.965219 7.970056 4.376951 6.577165 11.636503 12.651013 2.489869 4.957800 0.000000 7.672599 2.862937 9.996730 10.515248 4.526179 11.460612 11.975133 13.637028 9.598474 11.250214 10.049449 11.205743 8.135167 11.555908 7.086047 7.988178 5.743419 6.842287 5.598769 12.537192 13.259676 3.392341 3.877086 2.154861 3.401873 1.082230 2.148903 12.063777 9.560788 9.980745 12.218364 10.784816 12.547908 10.855278 11.662085 8.947130 5.022500 7.034084 12.540046 14.020011 4.959986 2.501251 4.290180 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441024 0.0626489 0.0614400 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= 712 712 712 712 712 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 2694.4663325802 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 -0.0515945012 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2700.0407191333 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 -0.0520108452 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2700.0784807724 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 -0.0520578330 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.1515264552 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 -0.0520019665 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.9289872799 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 -0.0519818451 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2700.1532161338 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 -0.0519614745 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.6554507827 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 -0.0519247943 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.8393264651 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 -0.0518670888 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2698.0533371642 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 -0.0518081007 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2697.1176309496 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 -0.0517433370 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2696.6696597173 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 -0.0517015456 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2692.8262545373 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 -0.0514119387 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.8769662260 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 -0.0512731836 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.9667580037 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 -0.0512901472 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2696.6605272803 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 -0.0516319187 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.9053560420 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 -0.0513271031 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2692.3844696257 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 -0.0513218953 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2699.5532613292 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 -0.0519663938 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.8977931476 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 -0.0513865385 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2684.2513563585 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 -0.0505848214 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.4900162320 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 -0.0513698052 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2697.8107149577 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 -0.0519038710 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.1647234860 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 -0.0517814420 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2692.3378474893 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 -0.0519865178 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2693.5902130093 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 -0.0526270167 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.2786514804 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 -0.0518038055 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.3678934541 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 -0.0519725772 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.8732201896 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 -0.0520542438 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.0491230380 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 -0.0521045519 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2691.0246881302 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 -0.0521008681 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.9543650584 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 -0.0520914279 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.9035358083 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 -0.0520874259 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.8671228703 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 -0.0520847612 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.7374000003 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 -0.0520773079 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.4118918861 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 -0.0520688791 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.0849482210 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 -0.0520811029 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2689.8144505626 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 -0.0520531103 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.3414855788 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 -0.0520514864 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.5702002625 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 -0.0520328557 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.2289441404 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 -0.0520258853 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0230572344 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 -0.0520358196 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.3139137250 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 -0.0520565120 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2690.4862375260 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 -0.0520688881 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2687.6191814485 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 -0.0520554749 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0773876000 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 -0.0520485493 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.9450854754 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 -0.0520577710 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.7681139969 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 -0.0520201917 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2686.8500000450 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 -0.0521142403 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.4199965239 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 -0.0520710277 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.1173639370 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 -0.0520608200 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0674061589 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 -0.0520619895 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0622795645 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 -0.0520623597 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0677070649 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 -0.0520631957 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2688.0694806698 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 -0.0520628607 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= 1.62D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.39D-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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33249220666 -2044.57168598436 -0.239193777700 -2044.88870566744 -0.317019683081 -2044.91417564374 -0.025469976303 -2044.93511879489 -0.020943151151 -2044.93591022333 -0.000791428442 -2044.93602315380 -0.000112930467 -2044.93603110398 -0.000007950179 -2044.93603178043 -0.000000676451 -2044.93603200727 -0.000000226835 -2044.93603202008 -0.000000012809 -2044.93603202186 -0.000000001788 -2044.93603202209 -0.000000000230 -2044.93603202189 0.000000000203 -2044.93603202225 -0.000000000356 -2044.93603202212 0.000000000129 -2044.93603202 16 2.039055455406e+03 -1.025688128656e+04 3.448563655089e+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. 1.20437418e+00 1.18759959e+00 7.84522781e-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 -0.000480582 0.004001257 0.014599394 -0.011149038 -0.005372515 0.007762910 0.000126967 0.002879491 0.014756064 0.008371899 0.006029810 -0.012496094 -0.002239095 0.002374176 -0.011957480 -0.007752367 -0.001356344 -0.009625453 -0.010209566 0.002357252 0.016287416 0.015514746 0.001178446 -0.000691092 -0.009604080 0.008227398 -0.003312760 0.005581189 -0.010479425 0.000744654 -0.006457830 0.004557518 -0.001933657 0.005082910 -0.010954816 -0.002229403 -0.000412966 0.000111474 -0.001182794 -0.003061990 -0.003675282 0.001762809 -0.001087045 -0.001035897 -0.004526614 0.003284469 -0.000540826 -0.004733202 -0.004404991 0.000493380 0.002786850 0.000718800 -0.000286506 -0.005116528 0.006518492 0.000016094 0.002399424 0.000848407 -0.002255019 -0.016944478 0.010781134 0.003468771 0.014089151 -0.005442066 -0.001644876 0.004724267 0.003975080 -0.003503399 -0.000088944 -0.001408270 0.003907694 -0.003174338 0.001784333 -0.004543729 0.002641067 -0.004397467 0.003314406 -0.000644005 0.004813940 0.002285723 -0.003408109 0.000154883 0.001247631 0.000278935 -0.000018887 -0.001579782 0.000840454 0.000811384 -0.001300588 -0.001087779 0.000631333 0.001009877 -0.000210967 -0.001302260 0.000823211 -0.000134443 0.001529057 -0.001746176 -0.000835421 -0.000983731 0.001497335 -0.001043435 -0.000018136 0.001127967 0.001800360 0.001884771 0.000071719 0.000786408 -0.000233273 -0.000510381 -0.000704373 -0.001462982 -0.000352338 -0.000478749 -0.001122303 -0.000825313 0.000043139 0.000189218 0.000154561 0.000590970 0.000991641 0.001006779 -0.000625660 0.001196485 0.000604594 -0.000702077 -0.000421354 -0.000869821 0.000670787 -0.001120856 0.000086473 0.000322797 0.016944478 0.005111430 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94300712886 -2044.94300924415 -0.000002115294 -2044.94300924693 -0.000000002773 -2044.94300926561 -0.000000018681 -2044.94300926640 -0.000000000793 -2044.94300926679 -0.000000000395 -2044.94300926679 0.000000000007 -2044.94300926693 -0.000000000140 -2044.94300926688 0.000000000051 -2044.94300927 9 2.038243905932e+03 -1.018383674375e+04 3.412632410745e+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) PT674910S Tue Jul 6 04:48:56 2021 5.70121060e-01 1.00971438e+00 7.95036098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9430093 2.596E-9 1.256E-6 -10.0061361,6.2742563,3.7318798,-15.422262,-1.6953517,-3.9078728 C01 [X(C19H17Cl2N3O3)] -0.3002708 -0.8045174 -1.1132083 0.000000344 0.000000151 -0.000000630 -0.000000019 0.000000863 -0.000000194 -0.000000113 0.000000078 0.000001541 0.000000486 0.000002544 -0.000004245 -0.000001123 -0.000001096 0.000000989 0.000000466 -0.000002778 -0.000003056 0.000002172 0.000000669 -0.000000806 0.000000051 0.000000561 0.000000795 0.000000203 0.000000297 0.000002028 -0.000001231 -0.000000097 -0.000001082 -0.000000713 -0.000001201 -0.000000794 0.000000975 -0.000001913 0.000002111 0.000000748 -0.000001254 -0.000000208 -0.000000644 0.000000437 0.000000613 -0.000000747 0.000000419 -0.000000152 0.000000452 0.000001002 0.000001038 0.000000922 0.000000205 0.000001722 -0.000001886 0.000000097 -0.000000541 0.000000532 -0.000002126 0.000000600 -0.000001146 0.000001068 0.000002680 0.000000022 -0.000000429 -0.000000642 0.000003579 0.000000324 -0.000001911 0.000000947 0.000002931 -0.000002368 -0.000002801 -0.000000486 0.000002102 -0.000004163 0.000000215 0.000002134 0.000000081 0.000002852 -0.000002449 0.000002446 -0.000002922 0.000001522 -0.000000065 0.000000042 0.000000194 0.000000151 -0.000000150 -0.000000410 -0.000000231 0.000000052 -0.000000583 -0.000000868 0.000000779 -0.000000822 -0.000000001 0.000000215 0.000000453 -0.000000096 0.000000223 0.000000116 -0.000000005 0.000000037 0.000000437 0.000000146 -0.000000418 0.000000349 -0.000000108 -0.000000334 -0.000000205 0.000000067 0.000000696 -0.000000557 0.000000205 -0.000000100 -0.000000057 -0.000000218 -0.000000946 -0.000000159 0.000000343 0.000000042 -0.000000183 -0.000000022 -0.000000486 0.000000459 0.000000564 -0.000000112 -0.000000363 0.000000509 0.000000289 0.000000042 -0.000000211 -0.000000241 0.000000491 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-CIBELES2-324 PAULAPLA Optimization difenoconazole_RR CONF88 gas 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 CONF88 gas 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/gas/CONF88/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 1.7603 1.7583 1.4143 1.4394 1.4285 1.4315 1.3755 1.3845 1.3593 1.4496 1.3528 1.3221 1.3204 1.3642 1.5461 1.5303 1.5246 1.5138 1.0961 1.0867 1.0913 1.0901 1.0973 1.4011 1.3994 1.0936 1.0926 1.0913 1.3927 1.388 1.0818 1.3928 1.081 1.3921 1.0825 1.0781 1.0792 1.3939 1.3905 1.3912 1.0829 1.393 1.0828 1.393 1.0823 1.3913 1.0822 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 26 109.0391 107.9002 120.2074 121.4265 109.446 128.7999 102.5204 102.6678 106.7278 111.9828 109.8339 106.3242 111.1127 110.7499 101.2814 109.1734 109.0893 116.0424 110.1497 110.5776 111.7248 107.7553 109.1921 110.2812 108.3111 109.5558 102.8661 108.0448 110.4083 113.9398 111.2192 110.0831 123.8026 119.1429 117.051 110.2043 110.4726 110.1436 109.0675 108.3154 108.586 122.0506 116.1343 121.8134 122.2267 118.056 119.713 119.3753 119.8274 120.7973 119.2439 121.4599 119.2962 122.8927 116.7631 120.2756 110.3754 122.6037 127.0174 114.9885 121.6861 123.3227 121.4618 117.6449 120.7797 119.6105 119.8875 120.5016 119.7423 119.2097 121.0476 119.4502 120.4822 120.0658 119.3547 120.5342 120.1104 119.4176 119.5231 121.0592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11.7867 -104.1785 132.3335 -28.548 -151.4595 87.6028 11.7081 131.3983 -108.0162 -28.7999 -149.6084 89.9577 -26.8201 156.1892 -54.4057 129.4404 174.3744 0.3991 -95.6794 25.6112 144.5325 77.0248 -161.6847 -42.7634 -0.4347 178.9317 -173.8357 5.5307 -0.2496 179.1754 0.2602 -179.0713 0.0006 -179.4138 55.7638 -64.0517 176.069 -60.446 179.7385 59.8592 178.7348 58.9193 -60.96 52.4575 -128.2481 170.3143 -10.3913 -71.7498 107.5446 34.3763 151.0592 -83.8129 152.425 -90.8921 34.2358 -80.9911 35.6918 160.8197 179.0829 58.488 -61.4674 65.4776 -55.1173 -175.0727 -60.8915 178.5137 58.5582 0.7226 -179.7604 -178.5854 0.9316 179.4563 0.2113 -1.2021 179.553 179.6351 -0.293 0.0911 -179.837 0.4378 -179.5302 179.6706 -0.2973 -177.788 -0.8993 2.1394 179.028 177.7169 0.6428 -2.3144 -179.3885 -176.6129 3.5893 -0.5787 179.6235 176.3249 -3.4589 0.1434 -179.6404 0.5211 -179.9607 -179.6823 -0.1641 0.3418 -179.9597 -179.8784 -0.1799 179.9278 -0.0366 0.4076 -179.5569 179.6384 -0.3972 -0.0614 179.903 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00241 0.00353 0.00401 0.00610 0.00785 0.00832 0.00853 0.01282 0.01354 0.01684 0.01739 0.01806 0.01809 0.01839 0.02106 0.02148 0.02295 0.02328 0.02447 0.02484 0.02611 0.02718 0.02764 0.02933 0.02945 0.03100 0.03498 0.03677 0.03764 0.04208 0.04264 0.04463 0.04545 0.04750 0.05091 0.05233 0.05771 0.05940 0.07214 0.07256 0.08293 0.09010 0.09505 0.09917 0.10498 0.10766 0.10840 0.10923 0.11261 0.11398 0.11567 0.11573 0.11622 0.11744 0.12172 0.12327 0.12553 0.14977 0.15303 0.15902 0.15946 0.16148 0.17470 0.17645 0.17813 0.18296 0.19357 0.19537 0.19885 0.20867 0.21091 0.21385 0.21734 0.21996 0.23314 0.24544 0.24624 0.24778 0.24942 0.25501 0.25867 0.28244 0.28930 0.29794 0.30133 0.30902 0.31187 0.31763 0.32550 0.33401 0.33512 0.33702 0.33973 0.34014 0.34340 0.34421 0.35173 0.35237 0.35861 0.35949 0.36115 0.36209 0.36247 0.36323 0.36568 0.36758 0.37058 0.37231 0.38120 0.39386 0.40925 0.41213 0.41245 0.43045 0.44841 0.45761 0.45980 0.46425 0.46766 0.48645 0.50856 0.50977 0.51995 0.52137 0.60049 Angle between quadratic step and forces= 70.79 degrees. 1 2 0.00008312 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 3.32650 3.32266 2.67270 2.72004 2.69945 2.70515 2.59933 2.61626 2.56864 2.73933 2.55642 2.49834 2.49527 2.57789 2.92169 2.89178 2.88115 2.86071 2.07135 2.05360 2.06217 2.05999 2.07358 2.64770 2.64443 2.06670 2.06475 2.06221 2.63174 2.62301 2.04424 2.63200 2.04270 2.63071 2.04567 2.03723 2.03946 2.63417 2.62761 2.62898 2.04647 2.63235 2.04612 2.63238 2.04521 2.62923 2.04512 1.90309 1.88321 2.09801 2.11929 1.91019 2.24798 1.78932 1.79189 1.86275 1.95447 1.91696 1.85571 1.93928 1.93295 1.76769 1.90544 1.90397 2.02532 1.92247 1.92994 1.94997 1.88069 1.90576 1.92477 1.89039 1.91211 1.79535 1.88574 1.92699 1.98862 1.94114 1.92131 2.16076 2.07944 2.04292 1.92343 1.92811 1.92237 1.90359 1.89046 1.89518 2.13019 2.02693 2.12605 2.13326 2.06047 2.08939 2.08349 2.09138 2.10831 2.08120 2.11987 2.08211 2.14488 2.03790 2.09921 1.92641 2.13984 2.21687 2.00693 2.12382 2.15239 2.11991 2.05329 2.10800 2.08760 2.09243 2.10315 2.08990 2.08060 2.11268 2.08480 2.10281 2.09554 2.08313 2.10372 2.09632 2.08423 2.08607 2.11288 0.20572 -1.81826 2.30966 -0.49826 -2.64347 1.52896 0.20434 2.29333 -1.88524 -0.50265 -2.61116 1.57006 -0.46810 2.72602 -0.94956 2.25916 3.04341 0.00697 -1.66992 0.44700 2.52257 1.34434 -2.82193 -0.74636 -0.00759 3.12295 -3.03401 0.09653 -0.00436 3.12720 0.00454 -3.12538 0.00001 -3.13136 0.97326 -1.11791 3.07298 -1.05498 3.13703 1.04474 3.11951 1.02834 -1.06395 0.91556 -2.23835 2.97255 -0.18136 -1.25227 1.87701 0.59998 2.63648 -1.46281 2.66032 -1.58637 0.59753 -1.41356 0.62294 2.80683 3.12559 1.02081 -1.07281 1.14280 -0.96198 -3.05560 -1.06276 3.11565 1.02203 0.01261 -3.13741 -3.11690 0.01626 3.13210 0.00369 -0.02098 3.13379 3.13522 -0.00511 0.00159 -3.13875 0.00764 -3.13339 3.13584 -0.00519 -3.10299 -0.01570 0.03734 3.12463 3.10175 0.01122 -0.04039 -3.13092 -3.08248 0.06264 -0.01010 3.13502 3.07745 -0.06037 0.00250 -3.13532 0.00909 -3.14091 -3.13605 -0.00286 0.00597 -3.14089 -3.13947 -0.00314 3.14033 -0.00064 0.00711 -3.13386 3.13528 -0.00693 -0.00107 3.13990 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00009 0.00011 -0.00005 -0.00004 0.00005 -0.00001 -0.00004 -0.00004 -0.00004 0.00003 0.00003 0.00003 0.00001 -0.00001 -0.00005 -0.00007 0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00002 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 3.32650 3.32266 2.67270 2.72004 2.69946 2.70516 2.59932 2.61625 2.56864 2.73934 2.55641 2.49834 2.49527 2.57788 2.92168 2.89178 2.88115 2.86072 2.07135 2.05360 2.06217 2.05999 2.07358 2.64770 2.64443 2.06670 2.06475 2.06221 2.63174 2.62302 2.04424 2.63200 2.04270 2.63071 2.04567 2.03723 2.03946 2.63416 2.62762 2.62899 2.04647 2.63235 2.04612 2.63237 2.04521 2.62924 2.04512 1.90309 1.88320 2.09803 2.11929 1.91019 2.24799 1.78932 1.79189 1.86276 1.95447 1.91696 1.85570 1.93928 1.93296 1.76770 1.90544 1.90397 2.02532 1.92248 1.92994 1.94996 1.88068 1.90577 1.92477 1.89039 1.91211 1.79536 1.88573 1.92699 1.98863 1.94114 1.92131 2.16076 2.07944 2.04292 1.92342 1.92811 1.92238 1.90359 1.89046 1.89518 2.13018 2.02693 2.12605 2.13326 2.06047 2.08938 2.08349 2.09138 2.10831 2.08120 2.11987 2.08211 2.14489 2.03789 2.09921 1.92642 2.13983 2.21687 2.00693 2.12382 2.15239 2.11991 2.05330 2.10800 2.08760 2.09244 2.10314 2.08990 2.08059 2.11268 2.08480 2.10280 2.09555 2.08313 2.10373 2.09632 2.08424 2.08607 2.11288 0.20571 -1.81825 2.30965 -0.49825 -2.64347 1.52896 0.20434 2.29333 -1.88524 -0.50265 -2.61116 1.57006 -0.46801 2.72613 -0.94961 2.25912 3.04345 0.00696 -1.66996 0.44696 2.52253 1.34437 -2.82190 -0.74633 -0.00758 3.12294 -3.03406 0.09646 -0.00435 3.12721 0.00454 -3.12537 0.00001 -3.13136 0.97325 -1.11792 3.07298 -1.05499 3.13702 1.04473 3.11951 1.02834 -1.06395 0.91556 -2.23836 2.97256 -0.18136 -1.25226 1.87700 0.59998 2.63647 -1.46281 2.66032 -1.58637 0.59753 -1.41356 0.62293 2.80683 3.12556 1.02079 -1.07283 1.14277 -0.96200 -3.05562 -1.06278 3.11563 1.02201 0.01261 -3.13742 -3.11689 0.01627 3.13211 0.00369 -0.02099 3.13378 3.13522 -0.00510 0.00159 -3.13873 0.00764 -3.13340 3.13584 -0.00520 -3.10297 -0.01571 0.03733 3.12460 3.10173 0.01123 -0.04040 -3.13091 -3.08248 0.06264 -0.01010 3.13502 3.07745 -0.06037 0.00250 -3.13531 0.00910 -3.14090 -3.13604 -0.00286 0.00597 -3.14089 -3.13947 -0.00315 3.14033 -0.00064 0.00711 -3.13386 3.13528 -0.00694 -0.00107 3.13990 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000400 0.000083 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.970507e-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 1.7603 1.7583 1.4143 1.4394 1.4285 1.4315 1.3755 1.3845 1.3593 1.4496 1.3528 1.3221 1.3204 1.3642 1.5461 1.5303 1.5246 1.5138 1.0961 1.0867 1.0913 1.0901 1.0973 1.4011 1.3994 1.0936 1.0926 1.0913 1.3927 1.388 1.0818 1.3928 1.081 1.3921 1.0825 1.0781 1.0792 1.3939 1.3905 1.3912 1.0829 1.393 1.0828 1.393 1.0823 1.3913 1.0822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 109.0391 107.9002 120.2074 121.4265 109.446 128.7999 102.5204 102.6678 106.7278 111.9828 109.8339 106.3242 111.1127 110.7499 101.2814 109.1734 109.0893 116.0424 110.1497 110.5776 111.7248 107.7553 109.1921 110.2812 108.3111 109.5558 102.8661 108.0448 110.4083 113.9398 111.2192 110.0831 123.8026 119.1429 117.051 110.2043 110.4726 110.1436 109.0675 108.3154 108.586 122.0506 116.1343 121.8134 122.2267 118.056 119.713 119.3753 119.8274 120.7973 119.2439 121.4599 119.2962 122.8927 116.7631 120.2756 110.3754 122.6037 127.0174 114.9885 121.6861 123.3227 121.4618 117.6449 120.7797 119.6105 119.8875 120.5016 119.7423 119.2097 121.0476 119.4502 120.4822 120.0658 119.3547 120.5342 120.1104 119.4176 119.5231 121.0592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11.7867 -104.1785 132.3335 -28.548 -151.4595 87.6028 11.7081 131.3983 -108.0162 -28.7999 -149.6084 89.9577 -26.8201 156.1892 -54.4057 129.4404 174.3744 0.3991 -95.6794 25.6112 144.5325 77.0248 -161.6847 -42.7634 -0.4347 178.9317 -173.8357 5.5307 -0.2496 179.1754 0.2602 -179.0713 0.0006 -179.4138 55.7638 -64.0517 176.069 -60.446 179.7385 59.8592 178.7348 58.9193 -60.96 52.4575 -128.2481 170.3143 -10.3913 -71.7498 107.5446 34.3763 151.0592 -83.8129 152.425 -90.8921 34.2358 -80.9911 35.6918 160.8197 179.0829 58.488 -61.4674 65.4776 -55.1173 -175.0727 -60.8915 178.5137 58.5582 0.7226 -179.7604 -178.5854 0.9316 179.4563 0.2113 -1.2021 179.553 179.6351 -0.293 0.0911 -179.837 0.4378 -179.5302 179.6706 -0.2973 -177.788 -0.8993 2.1394 179.028 177.7169 0.6428 -2.3144 -179.3885 -176.6129 3.5893 -0.5787 179.6235 176.3249 -3.4589 0.1434 -179.6404 0.5211 -179.9607 -179.6823 -0.1641 0.3418 -179.9597 -179.8784 -0.1799 179.9278 -0.0366 0.4076 -179.5569 179.6384 -0.3972 -0.0614 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2688.0694806698 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 -0.0520628607 0.000000 8.147940 0.000000 3.045804 10.388105 0.000000 4.600739 11.333239 2.281210 0.000000 5.111359 5.905509 6.373947 6.319946 0.000000 4.465702 12.368962 2.892952 2.835967 7.861733 0.000000 4.559144 12.687894 3.223561 3.911788 8.674317 1.359263 0.000000 6.517167 14.476604 4.437722 4.095814 9.905591 2.194878 2.265506 0.000000 3.194243 10.366331 1.414330 1.428486 5.716422 2.480097 3.345761 4.318985 0.000000 4.464137 11.539525 1.439383 2.312080 7.440921 3.221888 3.510296 4.056002 2.323862 0.000000 3.431428 11.055112 2.455159 2.381703 6.440366 1.449592 2.450233 3.604463 1.546093 3.305593 0.000000 5.146029 11.706323 2.292375 1.431503 7.042774 3.584185 4.337435 4.365027 2.312316 1.524641 3.469054 0.000000 2.771180 9.002223 2.410542 2.440712 4.188232 3.821517 4.662258 5.793754 1.530266 3.512317 2.531516 3.309265 0.000000 4.998832 11.472211 2.407232 3.667800 7.966449 4.622861 4.639164 5.267599 3.597325 1.513825 4.687319 2.577367 4.465542 0.000000 1.760309 7.855879 3.003299 3.763868 3.684702 4.574667 5.142337 6.676441 2.586587 4.336944 3.249143 4.484078 1.401104 5.035201 0.000000 4.040771 9.044756 3.538647 2.738299 3.630664 4.745787 5.779872 6.550050 2.526986 4.325117 3.502068 3.632259 1.399374 5.246988 2.388451 0.000000 2.682881 6.645720 4.322028 4.870955 2.431602 5.899441 6.506058 8.016769 3.866114 5.588879 4.516134 5.584355 2.441274 6.153806 1.392657 2.772445 0.000000 4.536106 8.033401 4.710851 4.118683 2.356804 6.033185 7.024503 7.908284 3.824369 5.575446 4.703067 4.914755 2.440602 6.325259 2.777866 1.388040 2.415141 0.000000 3.992021 6.752957 5.020731 5.005592 1.375504 6.520202 7.331951 8.555870 4.343901 6.106259 5.114602 5.754231 2.814556 6.714768 2.404642 2.398459 1.392792 1.392114 0.000000 5.744024 13.503337 3.739367 3.010336 8.707707 1.352798 2.214048 1.320440 3.275471 3.587943 2.527632 3.617058 4.674655 5.007242 5.650914 5.333071 6.938233 6.677215 7.377161 0.000000 5.842939 13.956104 4.109269 4.472117 9.821729 2.091553 1.322064 1.364159 4.274909 3.953318 3.484450 4.694270 5.715100 5.009765 6.347067 6.711234 7.721887 8.024827 8.464557 2.096314 0.000000 5.351169 4.523129 7.027429 7.338526 1.384464 8.722699 9.385015 10.815479 6.582520 8.156099 7.311809 7.948600 5.070371 8.502211 4.258365 4.766451 2.881303 3.603062 2.392700 9.679274 10.589957 0.000000 5.330576 4.021352 6.903392 7.505333 2.423701 8.975552 9.519510 11.011326 6.728257 7.957605 7.639844 7.880238 5.301360 8.055473 4.431076 5.151715 3.201756 4.154752 3.007369 9.957497 10.707747 1.393943 0.000000 6.168839 4.022098 8.161521 8.470233 2.374147 9.629690 10.269125 11.772848 7.654433 9.363542 8.196838 9.186735 6.150328 9.767563 5.251757 5.876693 3.865635 4.694401 3.492587 10.626054 11.511643 1.390473 2.420792 0.000000 6.127785 2.727269 7.948918 8.764022 3.683918 10.086107 10.514277 12.134172 7.907306 9.019298 8.777008 9.074833 6.531555 8.981433 5.529396 6.500989 4.338701 5.538429 4.343051 11.132610 11.729077 2.407256 1.391197 2.792960 0.000000 6.877773 2.727328 9.069953 9.608691 3.653375 10.679466 11.205281 12.836196 8.715315 10.287515 9.272734 10.235274 7.243512 10.550660 6.213355 7.093576 4.855700 5.957062 4.696119 11.740981 12.474931 2.407407 2.794892 1.392981 2.424064 0.000000 6.847204 1.758274 8.962877 9.726789 4.147443 10.875393 11.306171 12.990861 8.814617 10.120750 9.521587 10.173110 7.395281 10.184585 6.319352 7.347686 5.037673 6.295919 5.024549 11.960625 12.563628 2.764860 2.404477 2.403406 1.392997 1.391330 0.000000 4.942858 12.424103 2.074908 2.736695 8.303607 2.729908 2.806847 3.115229 2.801550 1.096110 3.291510 2.162716 4.213147 2.158598 5.030945 5.086454 6.360563 6.401113 6.943056 2.921582 2.986788 9.043448 8.908659 10.196986 9.960278 11.134319 11.014785 0.000000 2.728083 10.538264 2.757260 3.334000 6.341948 2.059870 2.539721 4.227207 2.176270 3.874024 1.086720 4.309989 2.767072 5.080918 2.987062 3.931346 4.226294 4.946706 5.063299 3.341292 3.784194 7.060272 7.383196 7.844132 8.417530 8.832093 9.079434 3.875444 0.000000 4.097428 11.244673 3.369397 2.602405 6.272738 2.081391 3.269575 3.992663 2.154386 4.127854 1.091252 3.932811 2.755361 5.562244 3.582715 3.350967 4.652191 4.475107 5.022855 2.762708 4.142349 7.275322 7.783801 8.083843 8.984641 9.251999 9.645365 4.141651 1.779236 0.000000 6.159812 12.763756 3.240789 2.050431 7.969572 3.892341 4.651949 4.126606 3.198286 2.204916 4.082922 1.090099 4.283758 3.132111 5.518554 4.468209 6.614582 5.753178 6.705445 3.532632 4.712593 8.936875 8.900950 10.170258 10.114718 11.253033 11.215912 2.425525 5.023028 4.435431 0.000000 5.328056 11.166448 2.753630 2.085360 6.586476 4.565697 5.311435 5.462283 2.824936 2.177062 4.215882 1.097290 3.353064 2.699149 4.462210 3.423991 5.368717 4.528153 5.386047 4.683461 5.751111 7.457406 7.291550 8.759111 8.482805 9.777851 9.643498 3.062782 4.971602 4.620122 1.792718 0.000000 6.081031 12.424475 3.358855 4.183480 8.855658 5.192067 5.202198 5.422616 4.411588 2.152049 5.450281 2.884625 5.365556 1.093650 6.054769 6.007931 7.157800 7.112471 7.620115 5.321282 5.315418 9.435304 8.970193 10.729846 9.904141 11.528157 11.141953 2.503102 5.954512 6.268074 3.074466 2.995965 0.000000 4.882151 10.661574 2.655591 3.857911 7.302764 5.269587 5.421529 6.165803 3.740780 2.154647 5.051657 2.810953 4.243905 1.092617 4.719265 4.888750 5.661671 5.800252 6.134081 5.739037 5.938612 7.773534 7.229054 9.080392 8.134537 9.822526 9.388417 3.066746 5.403994 5.856018 3.527535 2.505529 1.780622 0.000000 4.822512 11.448871 2.673598 4.402710 8.374723 4.785708 4.500773 5.434949 4.042614 2.149501 4.926533 3.503016 4.906538 1.091274 5.232728 5.881430 6.376900 6.920238 7.128843 5.327881 4.909734 8.784082 8.279237 9.993202 9.091254 10.682712 10.261520 2.486156 5.117138 5.913599 4.070334 3.722742 1.771169 1.773347 0.000000 4.901997 10.034974 3.775015 2.304462 4.496049 4.674438 5.833694 6.218528 2.680734 4.236037 3.636683 3.211239 2.133644 5.255430 3.365959 1.081764 3.854199 2.141344 3.379800 4.987357 6.591355 5.704588 6.090084 6.810667 7.456799 8.059792 8.327938 4.929211 4.318293 3.362579 3.849502 3.033065 5.857205 4.985042 6.027874 0.000000 2.780951 5.812444 5.018059 5.845035 2.703014 6.603861 7.056967 8.751075 4.731195 6.342185 5.255247 6.505951 3.413653 6.784294 2.146038 3.853302 1.080951 3.398854 2.156387 7.735071 8.323873 2.631133 2.856575 3.397813 3.736543 4.172425 4.300914 7.086049 4.779186 5.454948 7.559552 6.297143 7.827256 6.276457 6.865879 4.935033 0.000000 5.618023 8.343250 5.619898 4.726153 2.557413 6.834979 7.909419 8.596022 4.687197 6.337679 5.556721 5.480506 3.424350 7.072330 3.860322 2.160305 3.390351 1.082524 2.141182 7.337517 8.838700 3.880124 4.519055 4.891039 5.896190 6.187371 6.598452 7.168984 5.895587 5.203696 6.201889 5.002731 7.767962 6.507844 7.757023 2.489251 4.286861 0.000000 6.209312 13.634194 4.151799 2.781897 8.521950 2.136329 3.238707 2.149379 3.416631 3.944537 2.852297 3.533004 4.671912 5.405017 5.812014 5.049219 7.000478 6.372654 7.236886 1.078055 3.154385 9.601430 9.958400 10.555455 11.203293 11.743084 12.026544 3.470389 3.825038 2.733175 3.308551 4.525385 5.658579 6.024754 5.903997 4.521885 7.886931 6.899345 0.000000 6.471846 14.599249 4.857567 5.461497 10.728782 3.131985 2.100363 2.154822 5.216619 4.628969 4.471304 5.531589 6.641161 5.455878 7.169814 7.699354 8.549332 9.000275 9.373112 3.137463 1.079237 11.427154 11.479256 12.339254 12.436258 13.242192 13.275660 3.610273 4.632923 5.175367 5.514135 6.563363 5.679057 6.449902 5.187463 7.614211 9.078753 9.842751 4.167217 0.000000 5.029453 4.880673 6.198094 6.818523 2.667985 8.468018 9.013041 10.416088 6.124972 7.142434 7.196648 7.049496 4.775221 7.148117 4.055737 4.630269 3.042071 3.783373 2.853805 9.394417 10.145061 2.149481 1.082943 3.398326 2.153502 3.877777 3.391192 8.138614 7.039333 7.415874 8.060407 6.391842 8.020997 6.270782 7.423213 5.511957 2.960381 4.194556 9.393435 10.910675 0.000000 6.501671 4.887777 8.474500 8.579208 2.577473 9.647532 10.359514 11.789313 7.806749 9.692456 8.200912 9.432796 6.315771 10.243821 5.515478 5.955277 4.181875 4.760590 3.694725 10.602390 11.590522 2.138979 3.394038 1.082762 3.875532 2.160682 3.393546 10.469782 7.864144 7.954252 10.373463 9.075886 11.202799 9.623410 10.506014 6.832888 3.834854 4.866566 10.474074 12.453752 4.280215 0.000000 6.454988 2.861369 8.138156 9.119034 4.570547 10.470081 10.813761 12.451568 8.271442 9.126578 9.231829 9.271463 6.990549 8.907930 6.003521 7.041585 4.960495 6.190157 5.071211 11.516863 11.998859 3.392742 2.152747 3.875198 1.082281 3.401343 2.149974 10.088448 8.878519 9.542200 10.309852 8.631156 9.793206 8.014836 8.965219 7.970056 4.376951 6.577165 11.636503 12.651013 2.489869 4.957800 0.000000 7.672599 2.862937 9.996730 10.515248 4.526179 11.460612 11.975133 13.637028 9.598474 11.250214 10.049449 11.205743 8.135167 11.555908 7.086047 7.988178 5.743419 6.842287 5.598769 12.537192 13.259676 3.392341 3.877086 2.154861 3.401873 1.082230 2.148903 12.063777 9.560788 9.980745 12.218364 10.784816 12.547908 10.855278 11.662085 8.947130 5.022500 7.034084 12.540046 14.020011 4.959986 2.501251 4.290180 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441024 0.0626489 0.0614400 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= 1.62D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.39D-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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94300926673 -2044.94300927 1 2.038243906152e+03 -1.018383674326e+04 3.412632410037e+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 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. 13687 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 70.19% of shell-pairs survive, threshold= 0.20 IRatSp=70. 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= 3.44D+02 9.06D+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= 7.83D+01 1.20D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 6.88D-01 5.27D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 4.36D-03 4.24D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.22D-05 2.28D-04. 127 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.44D-08 1.18D-05. 62 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 3.42D-11 3.46D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 4.33D-14 1.41D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 852 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.022 -11.811 248.210 -14.123 -1.403 207.363 482.112 -25.734 431.803 -31.708 1.416 327.426 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155974.600S Tue Jul 6 07:31:32 2021 5.70120608e-01 1.00971458e+00 7.95036827e-01 3.83022420e+02 -1.18111941e+01 2.48210194e+02 -1.41231777e+01 -1.40334537e+00 2.07363337e+02 -2.2721 -0.0029 -0.0019 -0.0018 1.0202 2.5234 8.3956 21.0399 28.6162 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 8.3126 21.0385 28.6156 44.5615 49.0634 58.6611 66.5511 81.0094 102.5660 111.5581 125.7282 149.5447 175.2120 186.8747 202.3184 225.9816 245.8845 259.0738 270.8565 292.1381 319.9193 341.9673 350.3140 382.5896 389.9864 406.9722 426.0585 442.9654 456.3638 463.6938 479.5126 512.7130 524.6201 589.5593 606.0747 632.4882 641.6372 651.1658 665.5666 680.4250 693.4313 710.6223 725.1581 728.7109 762.6485 810.7931 825.3079 829.2499 846.3173 858.2163 859.3982 869.1380 886.5908 896.3638 898.3523 920.1159 936.6973 958.8623 967.2665 972.9517 975.2699 984.4609 995.8683 1019.8107 1029.8233 1044.4983 1058.0740 1073.6350 1099.0819 1108.0770 1129.8556 1146.7686 1158.0150 1159.3110 1161.7466 1177.5825 1189.9567 1210.7333 1218.1056 1226.0340 1239.9880 1253.8399 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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 geom=checkguess=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/gas/CONF88/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction difenoconazole_RR CONF88 gas 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 2688.0694806698 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 -0.0520628607 0.000000 8.147940 0.000000 3.045804 10.388105 0.000000 4.600739 11.333239 2.281210 0.000000 5.111359 5.905509 6.373947 6.319946 0.000000 4.465702 12.368962 2.892952 2.835967 7.861733 0.000000 4.559144 12.687894 3.223561 3.911788 8.674317 1.359263 0.000000 6.517167 14.476604 4.437722 4.095814 9.905591 2.194878 2.265506 0.000000 3.194243 10.366331 1.414330 1.428486 5.716422 2.480097 3.345761 4.318985 0.000000 4.464137 11.539525 1.439383 2.312080 7.440921 3.221888 3.510296 4.056002 2.323862 0.000000 3.431428 11.055112 2.455159 2.381703 6.440366 1.449592 2.450233 3.604463 1.546093 3.305593 0.000000 5.146029 11.706323 2.292375 1.431503 7.042774 3.584185 4.337435 4.365027 2.312316 1.524641 3.469054 0.000000 2.771180 9.002223 2.410542 2.440712 4.188232 3.821517 4.662258 5.793754 1.530266 3.512317 2.531516 3.309265 0.000000 4.998832 11.472211 2.407232 3.667800 7.966449 4.622861 4.639164 5.267599 3.597325 1.513825 4.687319 2.577367 4.465542 0.000000 1.760309 7.855879 3.003299 3.763868 3.684702 4.574667 5.142337 6.676441 2.586587 4.336944 3.249143 4.484078 1.401104 5.035201 0.000000 4.040771 9.044756 3.538647 2.738299 3.630664 4.745787 5.779872 6.550050 2.526986 4.325117 3.502068 3.632259 1.399374 5.246988 2.388451 0.000000 2.682881 6.645720 4.322028 4.870955 2.431602 5.899441 6.506058 8.016769 3.866114 5.588879 4.516134 5.584355 2.441274 6.153806 1.392657 2.772445 0.000000 4.536106 8.033401 4.710851 4.118683 2.356804 6.033185 7.024503 7.908284 3.824369 5.575446 4.703067 4.914755 2.440602 6.325259 2.777866 1.388040 2.415141 0.000000 3.992021 6.752957 5.020731 5.005592 1.375504 6.520202 7.331951 8.555870 4.343901 6.106259 5.114602 5.754231 2.814556 6.714768 2.404642 2.398459 1.392792 1.392114 0.000000 5.744024 13.503337 3.739367 3.010336 8.707707 1.352798 2.214048 1.320440 3.275471 3.587943 2.527632 3.617058 4.674655 5.007242 5.650914 5.333071 6.938233 6.677215 7.377161 0.000000 5.842939 13.956104 4.109269 4.472117 9.821729 2.091553 1.322064 1.364159 4.274909 3.953318 3.484450 4.694270 5.715100 5.009765 6.347067 6.711234 7.721887 8.024827 8.464557 2.096314 0.000000 5.351169 4.523129 7.027429 7.338526 1.384464 8.722699 9.385015 10.815479 6.582520 8.156099 7.311809 7.948600 5.070371 8.502211 4.258365 4.766451 2.881303 3.603062 2.392700 9.679274 10.589957 0.000000 5.330576 4.021352 6.903392 7.505333 2.423701 8.975552 9.519510 11.011326 6.728257 7.957605 7.639844 7.880238 5.301360 8.055473 4.431076 5.151715 3.201756 4.154752 3.007369 9.957497 10.707747 1.393943 0.000000 6.168839 4.022098 8.161521 8.470233 2.374147 9.629690 10.269125 11.772848 7.654433 9.363542 8.196838 9.186735 6.150328 9.767563 5.251757 5.876693 3.865635 4.694401 3.492587 10.626054 11.511643 1.390473 2.420792 0.000000 6.127785 2.727269 7.948918 8.764022 3.683918 10.086107 10.514277 12.134172 7.907306 9.019298 8.777008 9.074833 6.531555 8.981433 5.529396 6.500989 4.338701 5.538429 4.343051 11.132610 11.729077 2.407256 1.391197 2.792960 0.000000 6.877773 2.727328 9.069953 9.608691 3.653375 10.679466 11.205281 12.836196 8.715315 10.287515 9.272734 10.235274 7.243512 10.550660 6.213355 7.093576 4.855700 5.957062 4.696119 11.740981 12.474931 2.407407 2.794892 1.392981 2.424064 0.000000 6.847204 1.758274 8.962877 9.726789 4.147443 10.875393 11.306171 12.990861 8.814617 10.120750 9.521587 10.173110 7.395281 10.184585 6.319352 7.347686 5.037673 6.295919 5.024549 11.960625 12.563628 2.764860 2.404477 2.403406 1.392997 1.391330 0.000000 4.942858 12.424103 2.074908 2.736695 8.303607 2.729908 2.806847 3.115229 2.801550 1.096110 3.291510 2.162716 4.213147 2.158598 5.030945 5.086454 6.360563 6.401113 6.943056 2.921582 2.986788 9.043448 8.908659 10.196986 9.960278 11.134319 11.014785 0.000000 2.728083 10.538264 2.757260 3.334000 6.341948 2.059870 2.539721 4.227207 2.176270 3.874024 1.086720 4.309989 2.767072 5.080918 2.987062 3.931346 4.226294 4.946706 5.063299 3.341292 3.784194 7.060272 7.383196 7.844132 8.417530 8.832093 9.079434 3.875444 0.000000 4.097428 11.244673 3.369397 2.602405 6.272738 2.081391 3.269575 3.992663 2.154386 4.127854 1.091252 3.932811 2.755361 5.562244 3.582715 3.350967 4.652191 4.475107 5.022855 2.762708 4.142349 7.275322 7.783801 8.083843 8.984641 9.251999 9.645365 4.141651 1.779236 0.000000 6.159812 12.763756 3.240789 2.050431 7.969572 3.892341 4.651949 4.126606 3.198286 2.204916 4.082922 1.090099 4.283758 3.132111 5.518554 4.468209 6.614582 5.753178 6.705445 3.532632 4.712593 8.936875 8.900950 10.170258 10.114718 11.253033 11.215912 2.425525 5.023028 4.435431 0.000000 5.328056 11.166448 2.753630 2.085360 6.586476 4.565697 5.311435 5.462283 2.824936 2.177062 4.215882 1.097290 3.353064 2.699149 4.462210 3.423991 5.368717 4.528153 5.386047 4.683461 5.751111 7.457406 7.291550 8.759111 8.482805 9.777851 9.643498 3.062782 4.971602 4.620122 1.792718 0.000000 6.081031 12.424475 3.358855 4.183480 8.855658 5.192067 5.202198 5.422616 4.411588 2.152049 5.450281 2.884625 5.365556 1.093650 6.054769 6.007931 7.157800 7.112471 7.620115 5.321282 5.315418 9.435304 8.970193 10.729846 9.904141 11.528157 11.141953 2.503102 5.954512 6.268074 3.074466 2.995965 0.000000 4.882151 10.661574 2.655591 3.857911 7.302764 5.269587 5.421529 6.165803 3.740780 2.154647 5.051657 2.810953 4.243905 1.092617 4.719265 4.888750 5.661671 5.800252 6.134081 5.739037 5.938612 7.773534 7.229054 9.080392 8.134537 9.822526 9.388417 3.066746 5.403994 5.856018 3.527535 2.505529 1.780622 0.000000 4.822512 11.448871 2.673598 4.402710 8.374723 4.785708 4.500773 5.434949 4.042614 2.149501 4.926533 3.503016 4.906538 1.091274 5.232728 5.881430 6.376900 6.920238 7.128843 5.327881 4.909734 8.784082 8.279237 9.993202 9.091254 10.682712 10.261520 2.486156 5.117138 5.913599 4.070334 3.722742 1.771169 1.773347 0.000000 4.901997 10.034974 3.775015 2.304462 4.496049 4.674438 5.833694 6.218528 2.680734 4.236037 3.636683 3.211239 2.133644 5.255430 3.365959 1.081764 3.854199 2.141344 3.379800 4.987357 6.591355 5.704588 6.090084 6.810667 7.456799 8.059792 8.327938 4.929211 4.318293 3.362579 3.849502 3.033065 5.857205 4.985042 6.027874 0.000000 2.780951 5.812444 5.018059 5.845035 2.703014 6.603861 7.056967 8.751075 4.731195 6.342185 5.255247 6.505951 3.413653 6.784294 2.146038 3.853302 1.080951 3.398854 2.156387 7.735071 8.323873 2.631133 2.856575 3.397813 3.736543 4.172425 4.300914 7.086049 4.779186 5.454948 7.559552 6.297143 7.827256 6.276457 6.865879 4.935033 0.000000 5.618023 8.343250 5.619898 4.726153 2.557413 6.834979 7.909419 8.596022 4.687197 6.337679 5.556721 5.480506 3.424350 7.072330 3.860322 2.160305 3.390351 1.082524 2.141182 7.337517 8.838700 3.880124 4.519055 4.891039 5.896190 6.187371 6.598452 7.168984 5.895587 5.203696 6.201889 5.002731 7.767962 6.507844 7.757023 2.489251 4.286861 0.000000 6.209312 13.634194 4.151799 2.781897 8.521950 2.136329 3.238707 2.149379 3.416631 3.944537 2.852297 3.533004 4.671912 5.405017 5.812014 5.049219 7.000478 6.372654 7.236886 1.078055 3.154385 9.601430 9.958400 10.555455 11.203293 11.743084 12.026544 3.470389 3.825038 2.733175 3.308551 4.525385 5.658579 6.024754 5.903997 4.521885 7.886931 6.899345 0.000000 6.471846 14.599249 4.857567 5.461497 10.728782 3.131985 2.100363 2.154822 5.216619 4.628969 4.471304 5.531589 6.641161 5.455878 7.169814 7.699354 8.549332 9.000275 9.373112 3.137463 1.079237 11.427154 11.479256 12.339254 12.436258 13.242192 13.275660 3.610273 4.632923 5.175367 5.514135 6.563363 5.679057 6.449902 5.187463 7.614211 9.078753 9.842751 4.167217 0.000000 5.029453 4.880673 6.198094 6.818523 2.667985 8.468018 9.013041 10.416088 6.124972 7.142434 7.196648 7.049496 4.775221 7.148117 4.055737 4.630269 3.042071 3.783373 2.853805 9.394417 10.145061 2.149481 1.082943 3.398326 2.153502 3.877777 3.391192 8.138614 7.039333 7.415874 8.060407 6.391842 8.020997 6.270782 7.423213 5.511957 2.960381 4.194556 9.393435 10.910675 0.000000 6.501671 4.887777 8.474500 8.579208 2.577473 9.647532 10.359514 11.789313 7.806749 9.692456 8.200912 9.432796 6.315771 10.243821 5.515478 5.955277 4.181875 4.760590 3.694725 10.602390 11.590522 2.138979 3.394038 1.082762 3.875532 2.160682 3.393546 10.469782 7.864144 7.954252 10.373463 9.075886 11.202799 9.623410 10.506014 6.832888 3.834854 4.866566 10.474074 12.453752 4.280215 0.000000 6.454988 2.861369 8.138156 9.119034 4.570547 10.470081 10.813761 12.451568 8.271442 9.126578 9.231829 9.271463 6.990549 8.907930 6.003521 7.041585 4.960495 6.190157 5.071211 11.516863 11.998859 3.392742 2.152747 3.875198 1.082281 3.401343 2.149974 10.088448 8.878519 9.542200 10.309852 8.631156 9.793206 8.014836 8.965219 7.970056 4.376951 6.577165 11.636503 12.651013 2.489869 4.957800 0.000000 7.672599 2.862937 9.996730 10.515248 4.526179 11.460612 11.975133 13.637028 9.598474 11.250214 10.049449 11.205743 8.135167 11.555908 7.086047 7.988178 5.743419 6.842287 5.598769 12.537192 13.259676 3.392341 3.877086 2.154861 3.401873 1.082230 2.148903 12.063777 9.560788 9.980745 12.218364 10.784816 12.547908 10.855278 11.662085 8.947130 5.022500 7.034084 12.540046 14.020011 4.959986 2.501251 4.290180 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441024 0.0626489 0.0614400 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= 1.62D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.39D-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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94300926667 -2044.94300927 1 2.038243905809e+03 -1.018383674418e+04 3.412632411293e+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. PT945.600S Tue Jul 6 07:32:32 2021 GINC-CIBELES2-324 PAULAPLA 06-Jul-2021 0 Wavefunction difenoconazole_RR CONF88 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430093 RMSD=4.648e-09 Dipole=-0.3002714,-0.8045168,-1.1132078 Quadrupole=-10.0061352,6.2742554,3.7318797,-15.422267,-1.6953487,-3.9078728 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.0105622712 0.7763657538 1.8258076854 0 -7.5502565034 -2.1653640464 0.8833860696 0 2.6684549144 -0.2972835261 0.8526342969 0 3.3270593208 0.1668874555 -1.2815412368 0 -2.9003859846 -0.3087552319 -2.2481856971 0 3.9978453403 2.2506891295 0.5213797048 0 4.2833279593 2.3086057621 1.8490625658 0 6.1853932381 2.3992295941 0.6216855241 0 2.3941019088 0.5287701725 -0.2621276459 0 3.9244545969 -0.9680975972 0.6421640622 0 2.6469034029 2.0221887614 0.0480284088 0 3.9684778987 -1.04815805 -0.8797367257 0 0.9537718014 0.3084065981 -0.7296788419 0 3.9106279126 -2.2914254314 1.3771998251 0 -0.1609614836 0.3886973301 0.1153159464 0 0.7110921865 0.0228468218 -2.0779407595 0 -1.454739756 0.1754501306 -0.3538943199 0 -0.5680899 -0.1990880843 -2.5689520282 0 -1.6523810476 -0.1281831209 -1.69874201 0 5.1479156329 2.3007470231 -0.1891807742 0 5.6022268355 2.399846716 1.8549117833 0 -3.9529930751 -0.7404243571 -1.4592495211 0 -3.8628688902 -1.9059802627 -0.7000170217 0 -5.1381009981 -0.0150142285 -1.5113527159 0 -4.968082838 -2.3421275051 0.023659572 0 -6.2491939252 -0.4541410094 -0.7950866457 0 -6.1533770574 -1.6123102936 -0.0300618887 0 4.737073581 -0.3313194404 1.0104332192 0 1.9628832342 2.3679521187 0.8184336017 0 2.485817668 2.5944452709 -0.8670698149 0 4.9769657348 -1.0504584722 -1.2935764914 0 3.4080435566 -1.916631958 -1.2481271599 0 4.8523463121 -2.8233730839 1.2151257869 0 3.0840043602 -2.9143430487 1.0272288577 0 3.7909871279 -2.1247468331 2.449013321 0 1.5596238325 -0.0356422302 -2.7463620242 0 -2.2920016402 0.2480397813 0.325942083 0 -0.740883738 -0.4264905942 -3.6131211561 0 5.168013088 2.252456888 -1.265965767 0 6.1609756181 2.4781559933 2.774922855 0 -2.9345263131 -2.463026729 -0.6746259929 0 -5.1815473092 0.883566168 -2.1138807206 0 -4.913571939 -3.244749595 0.6183310134 0 -7.1781469884 0.1001622382 -0.8269748397 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 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/gas/CONF88/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF88 gas 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 2688.0694806698 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 -0.0520628607 0.000000 8.147940 0.000000 3.045804 10.388105 0.000000 4.600739 11.333239 2.281210 0.000000 5.111359 5.905509 6.373947 6.319946 0.000000 4.465702 12.368962 2.892952 2.835967 7.861733 0.000000 4.559144 12.687894 3.223561 3.911788 8.674317 1.359263 0.000000 6.517167 14.476604 4.437722 4.095814 9.905591 2.194878 2.265506 0.000000 3.194243 10.366331 1.414330 1.428486 5.716422 2.480097 3.345761 4.318985 0.000000 4.464137 11.539525 1.439383 2.312080 7.440921 3.221888 3.510296 4.056002 2.323862 0.000000 3.431428 11.055112 2.455159 2.381703 6.440366 1.449592 2.450233 3.604463 1.546093 3.305593 0.000000 5.146029 11.706323 2.292375 1.431503 7.042774 3.584185 4.337435 4.365027 2.312316 1.524641 3.469054 0.000000 2.771180 9.002223 2.410542 2.440712 4.188232 3.821517 4.662258 5.793754 1.530266 3.512317 2.531516 3.309265 0.000000 4.998832 11.472211 2.407232 3.667800 7.966449 4.622861 4.639164 5.267599 3.597325 1.513825 4.687319 2.577367 4.465542 0.000000 1.760309 7.855879 3.003299 3.763868 3.684702 4.574667 5.142337 6.676441 2.586587 4.336944 3.249143 4.484078 1.401104 5.035201 0.000000 4.040771 9.044756 3.538647 2.738299 3.630664 4.745787 5.779872 6.550050 2.526986 4.325117 3.502068 3.632259 1.399374 5.246988 2.388451 0.000000 2.682881 6.645720 4.322028 4.870955 2.431602 5.899441 6.506058 8.016769 3.866114 5.588879 4.516134 5.584355 2.441274 6.153806 1.392657 2.772445 0.000000 4.536106 8.033401 4.710851 4.118683 2.356804 6.033185 7.024503 7.908284 3.824369 5.575446 4.703067 4.914755 2.440602 6.325259 2.777866 1.388040 2.415141 0.000000 3.992021 6.752957 5.020731 5.005592 1.375504 6.520202 7.331951 8.555870 4.343901 6.106259 5.114602 5.754231 2.814556 6.714768 2.404642 2.398459 1.392792 1.392114 0.000000 5.744024 13.503337 3.739367 3.010336 8.707707 1.352798 2.214048 1.320440 3.275471 3.587943 2.527632 3.617058 4.674655 5.007242 5.650914 5.333071 6.938233 6.677215 7.377161 0.000000 5.842939 13.956104 4.109269 4.472117 9.821729 2.091553 1.322064 1.364159 4.274909 3.953318 3.484450 4.694270 5.715100 5.009765 6.347067 6.711234 7.721887 8.024827 8.464557 2.096314 0.000000 5.351169 4.523129 7.027429 7.338526 1.384464 8.722699 9.385015 10.815479 6.582520 8.156099 7.311809 7.948600 5.070371 8.502211 4.258365 4.766451 2.881303 3.603062 2.392700 9.679274 10.589957 0.000000 5.330576 4.021352 6.903392 7.505333 2.423701 8.975552 9.519510 11.011326 6.728257 7.957605 7.639844 7.880238 5.301360 8.055473 4.431076 5.151715 3.201756 4.154752 3.007369 9.957497 10.707747 1.393943 0.000000 6.168839 4.022098 8.161521 8.470233 2.374147 9.629690 10.269125 11.772848 7.654433 9.363542 8.196838 9.186735 6.150328 9.767563 5.251757 5.876693 3.865635 4.694401 3.492587 10.626054 11.511643 1.390473 2.420792 0.000000 6.127785 2.727269 7.948918 8.764022 3.683918 10.086107 10.514277 12.134172 7.907306 9.019298 8.777008 9.074833 6.531555 8.981433 5.529396 6.500989 4.338701 5.538429 4.343051 11.132610 11.729077 2.407256 1.391197 2.792960 0.000000 6.877773 2.727328 9.069953 9.608691 3.653375 10.679466 11.205281 12.836196 8.715315 10.287515 9.272734 10.235274 7.243512 10.550660 6.213355 7.093576 4.855700 5.957062 4.696119 11.740981 12.474931 2.407407 2.794892 1.392981 2.424064 0.000000 6.847204 1.758274 8.962877 9.726789 4.147443 10.875393 11.306171 12.990861 8.814617 10.120750 9.521587 10.173110 7.395281 10.184585 6.319352 7.347686 5.037673 6.295919 5.024549 11.960625 12.563628 2.764860 2.404477 2.403406 1.392997 1.391330 0.000000 4.942858 12.424103 2.074908 2.736695 8.303607 2.729908 2.806847 3.115229 2.801550 1.096110 3.291510 2.162716 4.213147 2.158598 5.030945 5.086454 6.360563 6.401113 6.943056 2.921582 2.986788 9.043448 8.908659 10.196986 9.960278 11.134319 11.014785 0.000000 2.728083 10.538264 2.757260 3.334000 6.341948 2.059870 2.539721 4.227207 2.176270 3.874024 1.086720 4.309989 2.767072 5.080918 2.987062 3.931346 4.226294 4.946706 5.063299 3.341292 3.784194 7.060272 7.383196 7.844132 8.417530 8.832093 9.079434 3.875444 0.000000 4.097428 11.244673 3.369397 2.602405 6.272738 2.081391 3.269575 3.992663 2.154386 4.127854 1.091252 3.932811 2.755361 5.562244 3.582715 3.350967 4.652191 4.475107 5.022855 2.762708 4.142349 7.275322 7.783801 8.083843 8.984641 9.251999 9.645365 4.141651 1.779236 0.000000 6.159812 12.763756 3.240789 2.050431 7.969572 3.892341 4.651949 4.126606 3.198286 2.204916 4.082922 1.090099 4.283758 3.132111 5.518554 4.468209 6.614582 5.753178 6.705445 3.532632 4.712593 8.936875 8.900950 10.170258 10.114718 11.253033 11.215912 2.425525 5.023028 4.435431 0.000000 5.328056 11.166448 2.753630 2.085360 6.586476 4.565697 5.311435 5.462283 2.824936 2.177062 4.215882 1.097290 3.353064 2.699149 4.462210 3.423991 5.368717 4.528153 5.386047 4.683461 5.751111 7.457406 7.291550 8.759111 8.482805 9.777851 9.643498 3.062782 4.971602 4.620122 1.792718 0.000000 6.081031 12.424475 3.358855 4.183480 8.855658 5.192067 5.202198 5.422616 4.411588 2.152049 5.450281 2.884625 5.365556 1.093650 6.054769 6.007931 7.157800 7.112471 7.620115 5.321282 5.315418 9.435304 8.970193 10.729846 9.904141 11.528157 11.141953 2.503102 5.954512 6.268074 3.074466 2.995965 0.000000 4.882151 10.661574 2.655591 3.857911 7.302764 5.269587 5.421529 6.165803 3.740780 2.154647 5.051657 2.810953 4.243905 1.092617 4.719265 4.888750 5.661671 5.800252 6.134081 5.739037 5.938612 7.773534 7.229054 9.080392 8.134537 9.822526 9.388417 3.066746 5.403994 5.856018 3.527535 2.505529 1.780622 0.000000 4.822512 11.448871 2.673598 4.402710 8.374723 4.785708 4.500773 5.434949 4.042614 2.149501 4.926533 3.503016 4.906538 1.091274 5.232728 5.881430 6.376900 6.920238 7.128843 5.327881 4.909734 8.784082 8.279237 9.993202 9.091254 10.682712 10.261520 2.486156 5.117138 5.913599 4.070334 3.722742 1.771169 1.773347 0.000000 4.901997 10.034974 3.775015 2.304462 4.496049 4.674438 5.833694 6.218528 2.680734 4.236037 3.636683 3.211239 2.133644 5.255430 3.365959 1.081764 3.854199 2.141344 3.379800 4.987357 6.591355 5.704588 6.090084 6.810667 7.456799 8.059792 8.327938 4.929211 4.318293 3.362579 3.849502 3.033065 5.857205 4.985042 6.027874 0.000000 2.780951 5.812444 5.018059 5.845035 2.703014 6.603861 7.056967 8.751075 4.731195 6.342185 5.255247 6.505951 3.413653 6.784294 2.146038 3.853302 1.080951 3.398854 2.156387 7.735071 8.323873 2.631133 2.856575 3.397813 3.736543 4.172425 4.300914 7.086049 4.779186 5.454948 7.559552 6.297143 7.827256 6.276457 6.865879 4.935033 0.000000 5.618023 8.343250 5.619898 4.726153 2.557413 6.834979 7.909419 8.596022 4.687197 6.337679 5.556721 5.480506 3.424350 7.072330 3.860322 2.160305 3.390351 1.082524 2.141182 7.337517 8.838700 3.880124 4.519055 4.891039 5.896190 6.187371 6.598452 7.168984 5.895587 5.203696 6.201889 5.002731 7.767962 6.507844 7.757023 2.489251 4.286861 0.000000 6.209312 13.634194 4.151799 2.781897 8.521950 2.136329 3.238707 2.149379 3.416631 3.944537 2.852297 3.533004 4.671912 5.405017 5.812014 5.049219 7.000478 6.372654 7.236886 1.078055 3.154385 9.601430 9.958400 10.555455 11.203293 11.743084 12.026544 3.470389 3.825038 2.733175 3.308551 4.525385 5.658579 6.024754 5.903997 4.521885 7.886931 6.899345 0.000000 6.471846 14.599249 4.857567 5.461497 10.728782 3.131985 2.100363 2.154822 5.216619 4.628969 4.471304 5.531589 6.641161 5.455878 7.169814 7.699354 8.549332 9.000275 9.373112 3.137463 1.079237 11.427154 11.479256 12.339254 12.436258 13.242192 13.275660 3.610273 4.632923 5.175367 5.514135 6.563363 5.679057 6.449902 5.187463 7.614211 9.078753 9.842751 4.167217 0.000000 5.029453 4.880673 6.198094 6.818523 2.667985 8.468018 9.013041 10.416088 6.124972 7.142434 7.196648 7.049496 4.775221 7.148117 4.055737 4.630269 3.042071 3.783373 2.853805 9.394417 10.145061 2.149481 1.082943 3.398326 2.153502 3.877777 3.391192 8.138614 7.039333 7.415874 8.060407 6.391842 8.020997 6.270782 7.423213 5.511957 2.960381 4.194556 9.393435 10.910675 0.000000 6.501671 4.887777 8.474500 8.579208 2.577473 9.647532 10.359514 11.789313 7.806749 9.692456 8.200912 9.432796 6.315771 10.243821 5.515478 5.955277 4.181875 4.760590 3.694725 10.602390 11.590522 2.138979 3.394038 1.082762 3.875532 2.160682 3.393546 10.469782 7.864144 7.954252 10.373463 9.075886 11.202799 9.623410 10.506014 6.832888 3.834854 4.866566 10.474074 12.453752 4.280215 0.000000 6.454988 2.861369 8.138156 9.119034 4.570547 10.470081 10.813761 12.451568 8.271442 9.126578 9.231829 9.271463 6.990549 8.907930 6.003521 7.041585 4.960495 6.190157 5.071211 11.516863 11.998859 3.392742 2.152747 3.875198 1.082281 3.401343 2.149974 10.088448 8.878519 9.542200 10.309852 8.631156 9.793206 8.014836 8.965219 7.970056 4.376951 6.577165 11.636503 12.651013 2.489869 4.957800 0.000000 7.672599 2.862937 9.996730 10.515248 4.526179 11.460612 11.975133 13.637028 9.598474 11.250214 10.049449 11.205743 8.135167 11.555908 7.086047 7.988178 5.743419 6.842287 5.598769 12.537192 13.259676 3.392341 3.877086 2.154861 3.401873 1.082230 2.148903 12.063777 9.560788 9.980745 12.218364 10.784816 12.547908 10.855278 11.662085 8.947130 5.022500 7.034084 12.540046 14.020011 4.959986 2.501251 4.290180 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441024 0.0626489 0.0614400 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= 1.62D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 4.39D-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= 712 712 712 712 712 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94300926667 -2044.94300927 1 2.038243905809e+03 -1.018383674418e+04 3.412632411293e+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 4.5880 270.24 0.0119 0.000 102 107 -0.11316 104 107 -0.10355 105 106 0.66741 -2044.77440470 2 Singlet-A 4.8994 253.06 0.2371 0.000 99 107 -0.12172 102 106 0.14129 104 106 -0.10688 105 107 0.56772 105 108 0.30868 3 Singlet-A 4.9752 249.20 0.1509 0.000 99 107 -0.13873 102 107 0.12281 104 106 -0.20459 104 107 0.15063 104 109 0.12734 105 107 -0.38089 105 108 0.46434 4 Singlet-A 5.2002 238.42 0.0020 0.000 102 106 -0.14449 104 106 0.56915 105 108 0.31629 105 109 0.18752 5 Singlet-A 5.3430 232.05 0.0101 0.000 102 106 0.11497 102 107 0.15816 104 106 -0.13633 104 107 -0.28130 105 109 0.57634 6 Singlet-A 5.4335 228.19 0.0138 0.000 102 106 0.14214 102 107 0.19803 102 108 -0.21791 104 107 0.38031 104 108 0.36324 105 106 0.16284 105 108 -0.16688 105 109 0.12304 7 Singlet-A 5.4858 226.01 0.0022 0.000 100 106 -0.12011 101 106 -0.10113 102 106 0.18615 103 106 0.60226 103 108 -0.21738 104 106 0.10308 8 Singlet-A 5.5378 223.89 0.1750 0.000 102 106 0.55142 102 107 -0.15416 102 108 0.17747 103 106 -0.19877 104 106 0.19728 104 109 0.11675 105 107 -0.10570 9 Singlet-A 5.6224 220.52 0.0092 0.000 100 107 -0.11913 101 107 -0.11975 103 107 0.53694 103 109 0.23489 104 107 0.22440 104 108 -0.19757 10 Singlet-A 5.6678 218.75 0.0064 0.000 99 106 -0.13004 102 107 -0.15825 103 107 -0.25622 104 107 0.30382 104 108 -0.29277 104 109 -0.18669 105 109 0.15084 105 110 -0.15296 105 111 -0.28815 PT67167.400S Tue Jul 6 08:42:32 2021 GINC-CIBELES2-324 PAULAPLA 06-Jul-2021 0 Electronic spectrum difenoconazole_RR CONF88 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9430093 RMSD=4.128e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.0105622712 0.7763657538 1.8258076854 0 -7.5502565034 -2.1653640464 0.8833860696 0 2.6684549144 -0.2972835261 0.8526342969 0 3.3270593208 0.1668874555 -1.2815412368 0 -2.9003859846 -0.3087552319 -2.2481856971 0 3.9978453403 2.2506891295 0.5213797048 0 4.2833279593 2.3086057621 1.8490625658 0 6.1853932381 2.3992295941 0.6216855241 0 2.3941019088 0.5287701725 -0.2621276459 0 3.9244545969 -0.9680975972 0.6421640622 0 2.6469034029 2.0221887614 0.0480284088 0 3.9684778987 -1.04815805 -0.8797367257 0 0.9537718014 0.3084065981 -0.7296788419 0 3.9106279126 -2.2914254314 1.3771998251 0 -0.1609614836 0.3886973301 0.1153159464 0 0.7110921865 0.0228468218 -2.0779407595 0 -1.454739756 0.1754501306 -0.3538943199 0 -0.5680899 -0.1990880843 -2.5689520282 0 -1.6523810476 -0.1281831209 -1.69874201 0 5.1479156329 2.3007470231 -0.1891807742 0 5.6022268355 2.399846716 1.8549117833 0 -3.9529930751 -0.7404243571 -1.4592495211 0 -3.8628688902 -1.9059802627 -0.7000170217 0 -5.1381009981 -0.0150142285 -1.5113527159 0 -4.968082838 -2.3421275051 0.023659572 0 -6.2491939252 -0.4541410094 -0.7950866457 0 -6.1533770574 -1.6123102936 -0.0300618887 0 4.737073581 -0.3313194404 1.0104332192 0 1.9628832342 2.3679521187 0.8184336017 0 2.485817668 2.5944452709 -0.8670698149 0 4.9769657348 -1.0504584722 -1.2935764914 0 3.4080435566 -1.916631958 -1.2481271599 0 4.8523463121 -2.8233730839 1.2151257869 0 3.0840043602 -2.9143430487 1.0272288577 0 3.7909871279 -2.1247468331 2.449013321 0 1.5596238325 -0.0356422302 -2.7463620242 0 -2.2920016402 0.2480397813 0.325942083 0 -0.740883738 -0.4264905942 -3.6131211561 0 5.168013088 2.252456888 -1.265965767 0 6.1609756181 2.4781559933 2.774922855 0 -2.9345263131 -2.463026729 -0.6746259929 0 -5.1815473092 0.883566168 -2.1138807206 0 -4.913571939 -3.244749595 0.6183310134 0 -7.1781469884 0.1001622382 -0.8269748397 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 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/gas/CONF88/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point difenoconazole_RR CONF88 gas 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 2688.0694806698 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 -0.0520628607 0.000000 8.147940 0.000000 3.045804 10.388105 0.000000 4.600739 11.333239 2.281210 0.000000 5.111359 5.905509 6.373947 6.319946 0.000000 4.465702 12.368962 2.892952 2.835967 7.861733 0.000000 4.559144 12.687894 3.223561 3.911788 8.674317 1.359263 0.000000 6.517167 14.476604 4.437722 4.095814 9.905591 2.194878 2.265506 0.000000 3.194243 10.366331 1.414330 1.428486 5.716422 2.480097 3.345761 4.318985 0.000000 4.464137 11.539525 1.439383 2.312080 7.440921 3.221888 3.510296 4.056002 2.323862 0.000000 3.431428 11.055112 2.455159 2.381703 6.440366 1.449592 2.450233 3.604463 1.546093 3.305593 0.000000 5.146029 11.706323 2.292375 1.431503 7.042774 3.584185 4.337435 4.365027 2.312316 1.524641 3.469054 0.000000 2.771180 9.002223 2.410542 2.440712 4.188232 3.821517 4.662258 5.793754 1.530266 3.512317 2.531516 3.309265 0.000000 4.998832 11.472211 2.407232 3.667800 7.966449 4.622861 4.639164 5.267599 3.597325 1.513825 4.687319 2.577367 4.465542 0.000000 1.760309 7.855879 3.003299 3.763868 3.684702 4.574667 5.142337 6.676441 2.586587 4.336944 3.249143 4.484078 1.401104 5.035201 0.000000 4.040771 9.044756 3.538647 2.738299 3.630664 4.745787 5.779872 6.550050 2.526986 4.325117 3.502068 3.632259 1.399374 5.246988 2.388451 0.000000 2.682881 6.645720 4.322028 4.870955 2.431602 5.899441 6.506058 8.016769 3.866114 5.588879 4.516134 5.584355 2.441274 6.153806 1.392657 2.772445 0.000000 4.536106 8.033401 4.710851 4.118683 2.356804 6.033185 7.024503 7.908284 3.824369 5.575446 4.703067 4.914755 2.440602 6.325259 2.777866 1.388040 2.415141 0.000000 3.992021 6.752957 5.020731 5.005592 1.375504 6.520202 7.331951 8.555870 4.343901 6.106259 5.114602 5.754231 2.814556 6.714768 2.404642 2.398459 1.392792 1.392114 0.000000 5.744024 13.503337 3.739367 3.010336 8.707707 1.352798 2.214048 1.320440 3.275471 3.587943 2.527632 3.617058 4.674655 5.007242 5.650914 5.333071 6.938233 6.677215 7.377161 0.000000 5.842939 13.956104 4.109269 4.472117 9.821729 2.091553 1.322064 1.364159 4.274909 3.953318 3.484450 4.694270 5.715100 5.009765 6.347067 6.711234 7.721887 8.024827 8.464557 2.096314 0.000000 5.351169 4.523129 7.027429 7.338526 1.384464 8.722699 9.385015 10.815479 6.582520 8.156099 7.311809 7.948600 5.070371 8.502211 4.258365 4.766451 2.881303 3.603062 2.392700 9.679274 10.589957 0.000000 5.330576 4.021352 6.903392 7.505333 2.423701 8.975552 9.519510 11.011326 6.728257 7.957605 7.639844 7.880238 5.301360 8.055473 4.431076 5.151715 3.201756 4.154752 3.007369 9.957497 10.707747 1.393943 0.000000 6.168839 4.022098 8.161521 8.470233 2.374147 9.629690 10.269125 11.772848 7.654433 9.363542 8.196838 9.186735 6.150328 9.767563 5.251757 5.876693 3.865635 4.694401 3.492587 10.626054 11.511643 1.390473 2.420792 0.000000 6.127785 2.727269 7.948918 8.764022 3.683918 10.086107 10.514277 12.134172 7.907306 9.019298 8.777008 9.074833 6.531555 8.981433 5.529396 6.500989 4.338701 5.538429 4.343051 11.132610 11.729077 2.407256 1.391197 2.792960 0.000000 6.877773 2.727328 9.069953 9.608691 3.653375 10.679466 11.205281 12.836196 8.715315 10.287515 9.272734 10.235274 7.243512 10.550660 6.213355 7.093576 4.855700 5.957062 4.696119 11.740981 12.474931 2.407407 2.794892 1.392981 2.424064 0.000000 6.847204 1.758274 8.962877 9.726789 4.147443 10.875393 11.306171 12.990861 8.814617 10.120750 9.521587 10.173110 7.395281 10.184585 6.319352 7.347686 5.037673 6.295919 5.024549 11.960625 12.563628 2.764860 2.404477 2.403406 1.392997 1.391330 0.000000 4.942858 12.424103 2.074908 2.736695 8.303607 2.729908 2.806847 3.115229 2.801550 1.096110 3.291510 2.162716 4.213147 2.158598 5.030945 5.086454 6.360563 6.401113 6.943056 2.921582 2.986788 9.043448 8.908659 10.196986 9.960278 11.134319 11.014785 0.000000 2.728083 10.538264 2.757260 3.334000 6.341948 2.059870 2.539721 4.227207 2.176270 3.874024 1.086720 4.309989 2.767072 5.080918 2.987062 3.931346 4.226294 4.946706 5.063299 3.341292 3.784194 7.060272 7.383196 7.844132 8.417530 8.832093 9.079434 3.875444 0.000000 4.097428 11.244673 3.369397 2.602405 6.272738 2.081391 3.269575 3.992663 2.154386 4.127854 1.091252 3.932811 2.755361 5.562244 3.582715 3.350967 4.652191 4.475107 5.022855 2.762708 4.142349 7.275322 7.783801 8.083843 8.984641 9.251999 9.645365 4.141651 1.779236 0.000000 6.159812 12.763756 3.240789 2.050431 7.969572 3.892341 4.651949 4.126606 3.198286 2.204916 4.082922 1.090099 4.283758 3.132111 5.518554 4.468209 6.614582 5.753178 6.705445 3.532632 4.712593 8.936875 8.900950 10.170258 10.114718 11.253033 11.215912 2.425525 5.023028 4.435431 0.000000 5.328056 11.166448 2.753630 2.085360 6.586476 4.565697 5.311435 5.462283 2.824936 2.177062 4.215882 1.097290 3.353064 2.699149 4.462210 3.423991 5.368717 4.528153 5.386047 4.683461 5.751111 7.457406 7.291550 8.759111 8.482805 9.777851 9.643498 3.062782 4.971602 4.620122 1.792718 0.000000 6.081031 12.424475 3.358855 4.183480 8.855658 5.192067 5.202198 5.422616 4.411588 2.152049 5.450281 2.884625 5.365556 1.093650 6.054769 6.007931 7.157800 7.112471 7.620115 5.321282 5.315418 9.435304 8.970193 10.729846 9.904141 11.528157 11.141953 2.503102 5.954512 6.268074 3.074466 2.995965 0.000000 4.882151 10.661574 2.655591 3.857911 7.302764 5.269587 5.421529 6.165803 3.740780 2.154647 5.051657 2.810953 4.243905 1.092617 4.719265 4.888750 5.661671 5.800252 6.134081 5.739037 5.938612 7.773534 7.229054 9.080392 8.134537 9.822526 9.388417 3.066746 5.403994 5.856018 3.527535 2.505529 1.780622 0.000000 4.822512 11.448871 2.673598 4.402710 8.374723 4.785708 4.500773 5.434949 4.042614 2.149501 4.926533 3.503016 4.906538 1.091274 5.232728 5.881430 6.376900 6.920238 7.128843 5.327881 4.909734 8.784082 8.279237 9.993202 9.091254 10.682712 10.261520 2.486156 5.117138 5.913599 4.070334 3.722742 1.771169 1.773347 0.000000 4.901997 10.034974 3.775015 2.304462 4.496049 4.674438 5.833694 6.218528 2.680734 4.236037 3.636683 3.211239 2.133644 5.255430 3.365959 1.081764 3.854199 2.141344 3.379800 4.987357 6.591355 5.704588 6.090084 6.810667 7.456799 8.059792 8.327938 4.929211 4.318293 3.362579 3.849502 3.033065 5.857205 4.985042 6.027874 0.000000 2.780951 5.812444 5.018059 5.845035 2.703014 6.603861 7.056967 8.751075 4.731195 6.342185 5.255247 6.505951 3.413653 6.784294 2.146038 3.853302 1.080951 3.398854 2.156387 7.735071 8.323873 2.631133 2.856575 3.397813 3.736543 4.172425 4.300914 7.086049 4.779186 5.454948 7.559552 6.297143 7.827256 6.276457 6.865879 4.935033 0.000000 5.618023 8.343250 5.619898 4.726153 2.557413 6.834979 7.909419 8.596022 4.687197 6.337679 5.556721 5.480506 3.424350 7.072330 3.860322 2.160305 3.390351 1.082524 2.141182 7.337517 8.838700 3.880124 4.519055 4.891039 5.896190 6.187371 6.598452 7.168984 5.895587 5.203696 6.201889 5.002731 7.767962 6.507844 7.757023 2.489251 4.286861 0.000000 6.209312 13.634194 4.151799 2.781897 8.521950 2.136329 3.238707 2.149379 3.416631 3.944537 2.852297 3.533004 4.671912 5.405017 5.812014 5.049219 7.000478 6.372654 7.236886 1.078055 3.154385 9.601430 9.958400 10.555455 11.203293 11.743084 12.026544 3.470389 3.825038 2.733175 3.308551 4.525385 5.658579 6.024754 5.903997 4.521885 7.886931 6.899345 0.000000 6.471846 14.599249 4.857567 5.461497 10.728782 3.131985 2.100363 2.154822 5.216619 4.628969 4.471304 5.531589 6.641161 5.455878 7.169814 7.699354 8.549332 9.000275 9.373112 3.137463 1.079237 11.427154 11.479256 12.339254 12.436258 13.242192 13.275660 3.610273 4.632923 5.175367 5.514135 6.563363 5.679057 6.449902 5.187463 7.614211 9.078753 9.842751 4.167217 0.000000 5.029453 4.880673 6.198094 6.818523 2.667985 8.468018 9.013041 10.416088 6.124972 7.142434 7.196648 7.049496 4.775221 7.148117 4.055737 4.630269 3.042071 3.783373 2.853805 9.394417 10.145061 2.149481 1.082943 3.398326 2.153502 3.877777 3.391192 8.138614 7.039333 7.415874 8.060407 6.391842 8.020997 6.270782 7.423213 5.511957 2.960381 4.194556 9.393435 10.910675 0.000000 6.501671 4.887777 8.474500 8.579208 2.577473 9.647532 10.359514 11.789313 7.806749 9.692456 8.200912 9.432796 6.315771 10.243821 5.515478 5.955277 4.181875 4.760590 3.694725 10.602390 11.590522 2.138979 3.394038 1.082762 3.875532 2.160682 3.393546 10.469782 7.864144 7.954252 10.373463 9.075886 11.202799 9.623410 10.506014 6.832888 3.834854 4.866566 10.474074 12.453752 4.280215 0.000000 6.454988 2.861369 8.138156 9.119034 4.570547 10.470081 10.813761 12.451568 8.271442 9.126578 9.231829 9.271463 6.990549 8.907930 6.003521 7.041585 4.960495 6.190157 5.071211 11.516863 11.998859 3.392742 2.152747 3.875198 1.082281 3.401343 2.149974 10.088448 8.878519 9.542200 10.309852 8.631156 9.793206 8.014836 8.965219 7.970056 4.376951 6.577165 11.636503 12.651013 2.489869 4.957800 0.000000 7.672599 2.862937 9.996730 10.515248 4.526179 11.460612 11.975133 13.637028 9.598474 11.250214 10.049449 11.205743 8.135167 11.555908 7.086047 7.988178 5.743419 6.842287 5.598769 12.537192 13.259676 3.392341 3.877086 2.154861 3.401873 1.082230 2.148903 12.063777 9.560788 9.980745 12.218364 10.784816 12.547908 10.855278 11.662085 8.947130 5.022500 7.034084 12.540046 14.020011 4.959986 2.501251 4.290180 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4441024 0.0626489 0.0614400 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= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 9.62D-07 NBFU= 1217 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= 1322 1322 1322 1322 1322 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94778345418 -2045.03310102251 -0.085317568334 -2045.03283489617 0.000266126344 -2045.03371666078 -0.000881764614 -2045.03376068893 -0.000044028155 -2045.03377369105 -0.000013002120 -2045.03377515603 -0.000001464976 -2045.03377526910 -0.000000113071 -2045.03377528358 -0.000000014478 -2045.03377528427 -0.000000000692 -2045.03377528440 -0.000000000132 -2045.03377528440 0.000000000004 -2045.03377528 12 2.037820516539e+03 -1.018399126273e+04 3.413119553098e+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. PT56820.100S Tue Jul 6 09:41:45 2021 GINC-CIBELES2-324 PAULAPLA 06-Jul-2021 0 Single Point difenoconazole_RR CONF88 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0337753 RMSD=5.277e-09 Dipole=-0.3085655,-0.7757397,-1.1182311 Quadrupole=-10.167123,6.1681621,3.9989609,-15.0268718,-1.5130677,-3.8599188 PG=C01 [X(C19H17Cl2N3O3)] 0 -0.0105622712 0.7763657538 1.8258076854 0 -7.5502565034 -2.1653640464 0.8833860696 0 2.6684549144 -0.2972835261 0.8526342969 0 3.3270593208 0.1668874555 -1.2815412368 0 -2.9003859846 -0.3087552319 -2.2481856971 0 3.9978453403 2.2506891295 0.5213797048 0 4.2833279593 2.3086057621 1.8490625658 0 6.1853932381 2.3992295941 0.6216855241 0 2.3941019088 0.5287701725 -0.2621276459 0 3.9244545969 -0.9680975972 0.6421640622 0 2.6469034029 2.0221887614 0.0480284088 0 3.9684778987 -1.04815805 -0.8797367257 0 0.9537718014 0.3084065981 -0.7296788419 0 3.9106279126 -2.2914254314 1.3771998251 0 -0.1609614836 0.3886973301 0.1153159464 0 0.7110921865 0.0228468218 -2.0779407595 0 -1.454739756 0.1754501306 -0.3538943199 0 -0.5680899 -0.1990880843 -2.5689520282 0 -1.6523810476 -0.1281831209 -1.69874201 0 5.1479156329 2.3007470231 -0.1891807742 0 5.6022268355 2.399846716 1.8549117833 0 -3.9529930751 -0.7404243571 -1.4592495211 0 -3.8628688902 -1.9059802627 -0.7000170217 0 -5.1381009981 -0.0150142285 -1.5113527159 0 -4.968082838 -2.3421275051 0.023659572 0 -6.2491939252 -0.4541410094 -0.7950866457 0 -6.1533770574 -1.6123102936 -0.0300618887 0 4.737073581 -0.3313194404 1.0104332192 0 1.9628832342 2.3679521187 0.8184336017 0 2.485817668 2.5944452709 -0.8670698149 0 4.9769657348 -1.0504584722 -1.2935764914 0 3.4080435566 -1.916631958 -1.2481271599 0 4.8523463121 -2.8233730839 1.2151257869 0 3.0840043602 -2.9143430487 1.0272288577 0 3.7909871279 -2.1247468331 2.449013321 0 1.5596238325 -0.0356422302 -2.7463620242 0 -2.2920016402 0.2480397813 0.325942083 0 -0.740883738 -0.4264905942 -3.6131211561 0 5.168013088 2.252456888 -1.265965767 0 6.1609756181 2.4781559933 2.774922855 0 -2.9345263131 -2.463026729 -0.6746259929 0 -5.1815473092 0.883566168 -2.1138807206 0 -4.913571939 -3.244749595 0.6183310134 0 -7.1781469884 0.1001622382 -0.8269748397