Gaussian 16 GINC-CIBELES2-308 PAULAPLA Optimization difenoconazole_RS CONF2 gas EM64L-G16RevC.01 18-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-2557017/Gau-25196.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557017/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/gas/CONF2/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_RS CONF2 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 1.7299 1.7285 1.3866 1.4153 1.4033 1.4146 1.3636 1.3635 1.3374 1.4378 1.3416 1.3102 1.3077 1.3495 1.5322 1.5252 1.5395 1.5096 1.0978 1.091 1.0878 1.0935 1.0938 1.3944 1.3903 1.0904 1.0892 1.0902 1.3838 1.3842 1.0806 1.3859 1.0819 1.382 1.0814 1.0786 1.0788 1.3896 1.3893 1.387 1.0828 1.3829 1.0819 1.3838 1.0811 1.3866 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 26 106.2873 107.5898 118.6894 121.3872 109.5718 128.8071 102.6552 102.6031 105.381 108.5133 113.3444 108.4037 110.4544 110.5148 102.5073 109.9366 109.6344 114.7843 109.9885 109.7255 111.3483 109.6754 107.9508 108.9922 110.4024 108.4207 104.4415 108.693 111.249 112.2661 111.7728 108.3736 122.9786 119.4487 117.297 111.0894 111.1331 110.1985 108.4495 108.1905 107.662 121.8787 116.5197 121.5852 122.1364 119.0744 118.7452 119.4239 120.1781 120.3838 119.0505 120.778 120.1608 120.3152 119.2016 120.481 110.2385 123.1359 126.6252 114.9271 121.8312 123.2403 123.5614 116.2954 120.1284 119.536 121.379 119.0848 120.101 119.6225 120.2763 120.1995 119.5958 120.2046 119.7665 119.98 120.2527 119.9234 119.8095 120.2671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -38.7826 -154.7221 82.1134 30.9993 153.4945 -85.8019 30.002 146.0166 -92.7657 -10.1759 -130.1887 110.5621 67.0581 -113.4885 15.8779 -165.5229 -175.4716 -0.5636 95.4634 -143.817 -25.8736 -78.3759 42.3437 160.2871 0.6903 -179.5188 175.1106 -5.0985 0.2757 -179.3107 -0.4797 179.7385 0.1218 179.7016 -177.7724 61.1078 -57.8763 68.261 -52.8588 -171.8428 -52.9194 -174.0392 66.9767 49.0383 -137.1602 167.027 -19.1716 -73.0173 100.7842 -12.4503 105.1346 -132.8387 -131.6023 -14.0174 108.0093 104.0969 -138.3181 -16.2915 -59.1813 61.6633 -179.0751 55.7303 176.5749 -64.1635 -179.83 -58.9854 60.2761 -5.1147 173.3597 -179.0412 -0.5667 -172.9274 4.6301 1.2225 178.78 177.6656 -0.9669 -0.8866 -179.5192 -0.404 178.409 -177.9692 0.8437 -178.8128 1.7409 -0.1832 -179.6295 179.4387 -1.1089 0.6182 -179.9293 178.8456 -1.3271 0.2977 -179.875 -178.6371 1.1979 0.0132 179.8483 -0.2981 179.8187 179.8707 -0.0125 -0.3243 179.989 179.8418 0.155 179.9626 -0.0124 -0.1549 179.8701 -179.6503 0.3247 0.0356 -179.9895 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2798.0247080909 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= 1.22D-06 NBF= 712 NBsUse= 708 1.00D-06 EigRej= 9.28D-07 NBFU= 708 Berny optimization. local minimum Step number 26 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00042 0.00074 0.00346 0.00410 0.00642 0.00874 0.01045 0.01556 0.01626 0.02211 0.02231 0.02242 0.02250 0.02264 0.02269 0.02274 0.02279 0.02281 0.02286 0.02286 0.02291 0.02298 0.02312 0.02348 0.02403 0.02544 0.02608 0.03020 0.03154 0.04020 0.04294 0.04578 0.04999 0.05416 0.05553 0.05683 0.05817 0.05847 0.06650 0.06812 0.07969 0.08853 0.09226 0.10283 0.10919 0.11405 0.12802 0.14742 0.15117 0.15678 0.15951 0.15975 0.15984 0.15997 0.16001 0.16002 0.16007 0.16013 0.16035 0.16074 0.16236 0.18929 0.20271 0.21388 0.21969 0.22289 0.22542 0.23056 0.23134 0.23682 0.23786 0.24291 0.24589 0.24930 0.25001 0.25307 0.26601 0.28443 0.29124 0.30069 0.31379 0.32446 0.32771 0.33839 0.34242 0.34367 0.34598 0.34709 0.34788 0.34870 0.34981 0.35183 0.35668 0.35770 0.35825 0.35833 0.35861 0.35862 0.36153 0.36192 0.36449 0.37977 0.39200 0.40186 0.40778 0.41555 0.43494 0.43742 0.43984 0.44175 0.45550 0.47533 0.47684 0.47816 0.48043 0.48260 0.48395 0.48593 0.51426 0.51806 0.53151 0.53911 0.55277 0.57749 0.61889 0.66382 -1.78578955e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.32858 3.32490 2.65826 2.71387 2.70356 2.71364 2.60283 2.61309 2.57018 2.74126 2.55522 2.49850 2.49557 2.57496 2.90381 2.89937 2.90982 2.85976 2.07406 2.05986 2.05401 2.06707 2.06610 2.64856 2.64224 2.06476 2.06251 2.06632 2.62643 2.62472 2.04360 2.63198 2.04332 2.62604 2.04537 2.03756 2.03956 2.63575 2.63062 2.63049 2.04613 2.63017 2.04619 2.63031 2.04529 2.63001 2.04521 1.84534 1.88414 2.09384 2.11403 1.91046 2.25270 1.78836 1.79293 1.83840 1.87992 1.97964 1.88217 1.92331 1.95434 1.78015 1.91115 1.89550 2.01985 1.91795 1.93073 1.94592 1.92018 1.88119 1.88180 1.91927 1.91566 1.82387 1.89169 1.91840 1.95231 1.96329 1.91133 2.15368 2.08183 2.04464 1.92515 1.92652 1.92344 1.89761 1.89926 1.89116 2.13150 2.02678 2.12483 2.13279 2.06134 2.08866 2.08251 2.09698 2.10349 2.07823 2.12031 2.08452 2.12716 2.05192 2.10308 1.92558 2.13858 2.21893 2.00734 2.12407 2.15175 2.13696 2.03865 2.10588 2.08626 2.09914 2.09777 2.09154 2.07920 2.11244 2.08779 2.09935 2.09602 2.08384 2.10295 2.09638 2.08586 2.08632 2.11100 -0.66491 -2.67030 1.43985 0.63012 2.77857 -1.39462 0.41281 2.41665 -1.72854 -0.01950 -2.10379 2.09103 0.73704 -2.45295 0.66616 -2.53775 -3.04714 -0.01284 1.75396 -2.44233 -0.35401 -1.25722 0.82968 2.91800 0.01441 -3.11289 3.03766 -0.08965 0.00759 -3.12653 -0.00902 3.11746 0.00067 3.13465 -3.11183 1.06187 -1.02629 1.19516 -0.91433 -3.00249 -0.92365 -3.03313 1.16189 0.90215 -2.32561 2.95821 -0.26954 -1.23004 1.82539 -0.36640 1.67653 -2.44683 -2.43924 -0.39631 1.76351 1.64194 -2.59832 -0.43849 -1.01407 1.08335 -3.11155 0.98511 3.08252 -1.11238 -3.10257 -1.00516 1.08313 -0.06307 3.06410 -3.12021 0.00696 -3.05488 0.05664 0.00588 3.11741 3.10450 -0.01518 -0.02349 3.14002 -0.00187 3.12262 -3.11294 0.01155 3.11924 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-0.00034 -0.00032 -0.00004 -0.00003 -0.00004 -0.00006 -0.00005 -0.00006 -0.00004 -0.00003 -0.00004 -0.00002 0.00001 -0.00003 0.00000 -0.00000 0.00003 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00004 -0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00003 0.00000 0.00002 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 3.32858 3.32490 2.65828 2.71388 2.70358 2.71365 2.60283 2.61308 2.57019 2.74127 2.55521 2.49851 2.49559 2.57497 2.90381 2.89937 2.90977 2.85975 2.07407 2.05986 2.05401 2.06708 2.06610 2.64857 2.64223 2.06477 2.06251 2.06633 2.62643 2.62473 2.04360 2.63199 2.04333 2.62604 2.04537 2.03756 2.03956 2.63574 2.63063 2.63050 2.04612 2.63017 2.04619 2.63031 2.04529 2.63002 2.04521 1.84535 1.88416 2.09388 2.11400 1.91047 2.25273 1.78835 1.79294 1.83843 1.87991 1.97965 1.88217 1.92330 1.95434 1.78012 1.91115 1.89551 2.01988 1.91795 1.93072 1.94591 1.92017 1.88119 1.88181 1.91929 1.91566 1.82386 1.89171 1.91836 1.95229 1.96334 1.91133 2.15367 2.08183 2.04464 1.92517 1.92651 1.92343 1.89761 1.89926 1.89116 2.13149 2.02679 2.12482 2.13280 2.06134 2.08866 2.08251 2.09697 2.10349 2.07823 2.12030 2.08453 2.12716 2.05193 2.10307 1.92557 2.13860 2.21891 2.00734 2.12407 2.15175 2.13700 2.03861 2.10587 2.08626 2.09917 2.09775 2.09154 2.07920 2.11244 2.08780 2.09933 2.09603 2.08384 2.10294 2.09638 2.08587 2.08633 2.11099 -0.66477 -2.67017 1.44000 0.63024 2.77870 -1.39448 0.41244 2.41628 -1.72892 -0.01907 -2.10333 2.09150 0.73722 -2.45280 0.66583 -2.53810 -3.04722 -0.01283 1.75398 -2.44231 -0.35400 -1.25730 0.82960 2.91791 0.01441 -3.11289 3.03774 -0.08955 0.00757 -3.12653 -0.00902 3.11745 0.00068 3.13465 -3.11182 1.06189 -1.02628 1.19514 -0.91434 -3.00251 -0.92365 -3.03313 1.16189 0.90219 -2.32556 2.95828 -0.26947 -1.22998 1.82546 -0.36673 1.67620 -2.44714 -2.43956 -0.39663 1.76321 1.64160 -2.59866 -0.43882 -1.01410 1.08331 -3.11159 0.98505 3.08247 -1.11244 -3.10261 -1.00519 1.08309 -0.06310 3.06411 -3.12024 0.00696 -3.05488 0.05667 0.00589 3.11744 3.10452 -0.01517 -0.02350 3.14000 -0.00188 3.12262 -3.11297 0.01153 3.11922 0.02744 -0.04436 -3.13614 -3.10891 -0.01503 0.04942 -3.13989 3.08787 -0.05921 0.01096 -3.13612 -3.08375 0.05489 -0.00331 3.13533 -0.00966 3.13919 3.13741 0.00308 -0.00554 -3.14102 3.13907 0.00359 3.14157 0.00085 -0.00726 3.13520 -3.13393 0.00679 0.00158 -3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001428 0.000242 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.080311e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7614 1.7595 1.4067 1.4361 1.4307 1.436 1.3774 1.3828 1.3601 1.4506 1.3522 1.3222 1.3206 1.3626 1.5366 1.5343 1.5398 1.5133 1.0975 1.09 1.0869 1.0938 1.0933 1.4016 1.3982 1.0926 1.0914 1.0935 1.3898 1.3889 1.0814 1.3928 1.0813 1.3896 1.0824 1.0782 1.0793 1.3948 1.3921 1.392 1.0828 1.3918 1.0828 1.3919 1.0823 1.3917 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 105.7301 107.9531 119.9685 121.1248 109.4614 129.0705 102.4653 102.7276 105.3327 107.7115 113.4253 107.8402 110.1977 111.9757 101.9953 109.5009 108.6044 115.7288 109.8903 110.6224 111.4932 110.018 107.7845 107.8191 109.9659 109.7595 104.4998 108.3859 109.916 111.8593 112.488 109.5112 123.3965 119.2802 117.1492 110.3031 110.3813 110.2049 108.7252 108.8196 108.3556 122.1259 116.1257 121.7436 122.2001 118.1061 119.6716 119.3188 120.148 120.5212 119.0737 121.4847 119.4345 121.8773 117.5665 120.4976 110.3275 122.5316 127.1351 115.012 121.7003 123.2862 122.439 116.8058 120.6578 119.5339 120.272 120.1933 119.8363 119.1294 121.0341 119.6217 120.2836 120.0934 119.3954 120.49 120.1137 119.5112 119.5376 120.9512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -38.0968 -152.9971 82.4974 36.1035 159.2002 -79.9057 23.6525 138.4637 -99.0381 -1.1171 -120.5381 119.8072 42.2291 -140.5437 38.1682 -145.4026 -174.5882 -0.7354 100.4945 -139.9351 -20.2831 -72.0331 47.5372 167.1893 0.8257 -178.3556 174.0448 -5.1364 0.4346 -179.137 -0.5167 178.6174 0.0385 179.6025 -178.2948 60.8407 -58.8021 68.4775 -52.387 -172.0298 -52.9213 -173.7858 66.5714 51.6893 -133.2475 169.4932 -15.4435 -70.476 104.5873 -20.993 96.0578 -140.1933 -139.758 -22.7072 101.0417 94.0765 -148.8727 -25.1238 -58.1018 62.0711 -178.2787 56.4425 176.6154 -63.7345 -177.7641 -57.5912 62.0589 -3.6139 175.5599 -178.775 0.3988 -175.0316 3.2455 0.3371 178.6142 177.8748 -0.8696 -1.3459 179.9097 -0.1072 178.9128 -178.3581 0.6619 178.7193 1.5721 -2.5411 -179.6883 -178.129 -0.8616 2.8306 -179.902 176.9224 -3.3925 0.6275 -179.6875 -176.6862 3.1443 -0.1894 179.6411 -0.5537 179.8619 179.761 0.1766 -0.3173 -179.9671 179.8555 0.2057 179.9988 0.0489 -0.4161 179.634 -179.5607 0.3892 0.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0544109132 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.627444 0.000000 2.952372 10.844243 0.000000 4.507489 10.873040 2.219015 0.000000 5.034370 5.857651 6.437867 6.299805 0.000000 4.301245 9.023208 3.642858 2.913567 5.961158 0.000000 4.237082 7.729214 4.466139 3.986579 5.272714 1.337415 0.000000 6.221965 8.856519 5.609767 4.225843 6.371375 2.173464 2.242311 0.000000 3.146261 9.994058 1.386556 1.403318 5.676521 2.453366 3.301215 4.286823 0.000000 3.929720 11.667488 1.415313 2.336148 6.731605 4.658894 5.534163 6.375436 2.241960 0.000000 3.461845 9.748246 2.370523 2.382152 6.285023 1.437825 2.420549 3.572663 1.532214 3.560770 0.000000 4.915874 11.824354 2.305865 1.414622 6.820845 4.292979 5.315752 5.608048 2.273827 1.539530 3.541257 0.000000 2.735819 8.774452 2.434057 2.406521 4.158572 2.869815 3.139181 4.365717 1.525169 2.997700 2.512317 3.103868 0.000000 4.841257 13.013757 2.395597 3.553096 8.137245 5.838046 6.796315 7.625650 3.541583 1.509559 4.593323 2.568538 4.455830 0.000000 1.729933 7.998865 3.010929 3.713831 3.641402 3.649972 3.512903 5.221778 2.566227 3.716352 3.225780 4.255399 1.394355 5.019205 0.000000 3.998752 8.555360 3.599151 2.733601 3.627294 3.265580 3.412944 4.057186 2.518739 3.815655 3.422551 3.436532 1.390292 5.325032 2.378066 0.000000 2.654267 6.931445 4.361758 4.825295 2.384958 4.547094 4.072907 5.725517 3.836781 4.901050 4.435083 5.343747 2.424904 6.221250 1.383754 2.757319 0.000000 4.494998 7.566481 4.796004 4.114768 2.368175 4.236872 3.979099 4.668238 3.808109 4.985725 4.580219 4.718245 2.428266 6.480986 2.767006 1.384246 2.402877 0.000000 3.954232 6.675423 5.095205 4.977936 1.363615 4.778645 4.263110 5.462167 4.314324 5.435890 4.983740 5.532248 2.795051 6.865571 2.391608 2.384104 1.385911 1.382008 0.000000 5.564015 9.606829 4.503941 3.124025 6.559807 1.341614 2.188776 1.307734 3.251688 5.275517 2.507008 4.523462 3.709544 6.436652 4.716707 3.677354 5.504592 4.630059 5.450851 0.000000 5.473458 7.644680 5.518561 4.583040 5.557298 2.067133 1.310183 1.349462 4.233258 6.442788 3.449881 5.958582 4.009184 7.750438 4.533955 3.852114 4.879430 4.237570 4.723917 2.073966 0.000000 5.480871 4.496597 7.230563 7.150530 1.363473 6.267254 5.327965 6.521322 6.413656 7.723396 6.740779 7.838692 4.954659 9.127203 4.298845 4.540582 3.021982 3.359359 2.345979 6.895407 5.521136 0.000000 5.265016 3.992287 7.059546 6.961173 2.425846 5.536617 4.419603 5.709763 6.146653 7.772707 6.157689 7.854475 4.842071 9.178529 4.222556 4.572778 3.196741 3.645979 2.805444 6.188535 4.564605 1.389554 0.000000 6.609490 3.986281 8.513711 8.490384 2.338266 7.647534 6.670910 7.816309 7.759518 8.949255 8.114767 9.108617 6.279797 10.321135 5.548621 5.843058 4.204235 4.589251 3.578132 8.256282 6.806639 1.389288 2.408103 0.000000 6.247622 2.699826 8.223466 8.173363 3.671635 6.427704 5.182603 6.430370 7.317527 9.035434 7.132521 9.138341 6.103220 10.412791 5.429679 5.895095 4.452424 5.008192 4.185388 7.054941 5.207718 2.398900 1.386972 2.770640 0.000000 7.416153 2.700592 9.498590 9.505346 3.615132 8.311180 7.195390 8.351634 8.713076 10.062721 8.873743 10.232477 7.293836 11.430185 6.513470 6.923406 5.223255 5.728457 4.737184 8.918900 7.248905 2.402036 2.780342 1.382932 2.402434 0.000000 7.252933 1.728513 9.365893 9.362118 4.129428 7.774062 6.550164 7.735500 8.515990 10.097510 8.437369 10.242511 7.214802 11.467924 6.458942 6.942397 5.320898 5.898598 4.976407 8.384526 6.550015 2.768088 2.401972 2.395629 1.383805 1.386565 0.000000 3.734980 11.271786 2.062174 2.961691 6.092775 5.143471 5.819920 6.791096 2.713162 1.097840 4.160490 2.175064 2.890203 2.145393 3.378289 3.608630 4.368603 4.561475 4.880554 5.820813 6.727336 7.169170 7.392820 8.312474 8.695358 9.487495 9.653992 0.000000 4.270881 10.753573 2.626699 2.570748 7.350261 2.076968 3.241988 3.965029 2.150781 3.720440 1.090956 3.608136 3.449723 4.471560 4.230861 4.303416 5.490441 5.545732 6.036326 2.749843 4.109776 7.825853 7.223013 9.202310 8.162234 9.952711 9.484393 4.540573 0.000000 2.817762 9.332899 2.621643 3.323202 6.261418 2.052970 2.519398 4.196182 2.166338 3.991034 1.087782 4.324892 2.814830 4.920382 3.035534 3.930981 4.221755 4.909843 5.015561 3.321618 3.753729 6.583991 5.927348 7.916036 6.803320 8.589004 8.093983 4.475527 1.767326 0.000000 5.798941 12.814959 2.961883 2.046587 7.890017 4.835431 5.994747 6.051167 3.072987 2.200396 4.069984 1.093524 4.120220 2.627185 5.280270 4.432438 6.413016 5.734134 6.602179 4.893939 6.573392 8.893135 8.859681 10.175016 10.119676 11.284865 11.256804 3.012143 3.843899 4.908305 0.000000 5.392498 11.800076 3.149605 2.078255 6.500598 4.878831 5.771362 5.926607 2.963519 2.194497 4.335931 1.093808 3.324165 3.227594 4.472141 3.279143 5.343777 4.392946 5.310354 4.998348 6.288254 7.627518 7.807941 8.831449 9.143370 10.027563 10.163501 2.338647 4.549555 5.119158 1.773771 0.000000 5.343310 13.505036 2.665340 3.607547 8.841468 5.756953 6.839982 7.523175 3.727596 2.156883 4.494664 2.806389 4.918189 1.090354 5.591699 5.799966 6.880097 7.058430 7.523830 6.264038 7.760669 9.765623 9.687745 11.015072 10.878691 12.072829 12.007059 3.060960 4.116656 4.881091 2.510511 3.661430 0.000000 4.554608 12.999411 2.684510 4.342201 8.284801 6.297296 7.136551 8.229972 4.011898 2.156527 4.962713 3.508698 4.792563 1.089166 5.063082 5.819409 6.235546 6.877987 7.054427 7.064347 8.202378 9.223369 9.284857 10.365513 10.474911 11.442005 11.487739 2.486697 4.906211 5.058368 3.690530 4.133495 1.768281 0.000000 5.707030 13.700781 3.339111 4.106476 8.556266 6.664150 7.634038 8.308058 4.335176 2.145664 5.511329 2.856895 5.110420 1.090239 5.726493 5.787436 6.821596 6.882693 7.340202 7.144227 8.510533 9.644208 9.818030 10.791455 11.101207 11.968109 12.105403 2.481579 5.398842 5.919946 2.770402 3.214686 1.766265 1.759390 0.000000 4.868321 9.320475 3.851952 2.342115 4.491383 3.287778 3.705866 3.747579 2.694250 3.894894 3.568581 3.087198 2.135611 5.356031 3.360759 1.080630 3.837704 2.126655 3.357957 3.315322 3.910511 5.398467 5.392655 6.678468 6.672332 7.744117 7.738828 3.870002 4.256449 4.319457 3.941250 2.840314 5.713854 6.025463 5.728310 0.000000 2.768737 6.506700 5.053137 5.798421 2.632726 5.359573 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11.247557 10.515596 10.854389 6.978890 4.295683 4.810093 9.741823 7.245255 4.290824 0.000000 6.431855 2.846350 8.359293 8.300141 4.557189 6.226490 4.912356 6.148299 7.422687 9.294664 7.012830 9.373838 6.367806 10.644792 5.755469 6.256612 4.981806 5.550501 4.849211 6.837301 4.876682 3.377758 2.138612 3.851767 1.081127 3.382888 2.142210 9.071834 7.982728 6.636655 10.301254 9.483557 11.014701 10.712454 11.402892 6.974403 4.831228 5.824537 7.905033 4.106265 2.447255 4.933653 0.000000 8.353480 2.847319 10.492870 10.526851 4.476202 9.390936 8.275541 9.400460 9.742695 11.014206 9.939425 11.207164 8.303206 12.363877 7.494179 7.912931 6.171799 6.676783 5.681551 9.987986 8.309725 3.381802 3.861432 2.139024 3.382737 1.081089 2.145170 10.389139 11.020936 9.642051 12.268541 10.959825 13.042512 12.348189 12.869418 8.726731 5.714326 6.644412 10.945051 7.675204 4.944016 2.468619 4.276758 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3241840 0.0873660 0.0792012 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 8.319713 0.000000 3.049612 10.941593 0.000000 4.589115 11.304847 2.256079 0.000000 5.099161 5.907244 6.475133 6.322377 0.000000 4.279260 9.850123 3.669271 2.934266 6.123558 0.000000 4.210792 8.677725 4.537985 4.076876 5.581860 1.360079 0.000000 6.176679 10.038714 5.639916 4.230586 6.480097 2.193846 2.264560 0.000000 3.190913 10.295746 1.406692 1.430664 5.716261 2.469599 3.374376 4.295882 0.000000 4.085028 11.688328 1.436118 2.353795 6.731298 4.690873 5.635871 6.397953 2.266403 0.000000 3.459929 10.296275 2.378069 2.398967 6.405366 1.450615 2.448213 3.605955 1.536629 3.575298 0.000000 5.073676 12.162963 2.313575 1.435994 6.934918 4.323576 5.443359 5.645302 2.318488 1.539812 3.534381 0.000000 2.773542 8.978693 2.459438 2.432392 4.185820 2.917543 3.276269 4.374301 1.534278 3.028760 2.545533 3.214355 0.000000 4.943657 12.879481 2.409058 3.635864 8.084233 5.903468 6.898279 7.704981 3.588074 1.513318 4.636876 2.585403 4.473506 0.000000 1.761406 7.933487 3.061159 3.754975 3.676234 3.675651 3.603310 5.202462 2.585659 3.791148 3.253316 4.389939 1.401555 5.050617 0.000000 4.042546 8.940741 3.608902 2.736555 3.637033 3.378631 3.655593 4.126645 2.531286 3.796830 3.492130 3.530234 1.398212 5.306154 2.389097 0.000000 2.681459 6.762332 4.404881 4.863009 2.421392 4.618361 4.234620 5.739807 3.862770 4.952817 4.494919 5.481790 2.438390 6.220171 1.389849 2.771510 0.000000 4.537992 7.927920 4.809915 4.121037 2.366384 4.375917 4.270128 4.764378 3.827663 4.964789 4.669154 4.819170 2.440060 6.439437 2.778827 1.388943 2.415668 0.000000 3.990247 6.756449 5.123933 5.001220 1.377360 4.898817 4.516590 5.527797 4.340249 5.446867 5.069602 5.655858 2.809468 6.833402 2.401516 2.395015 1.392782 1.389641 0.000000 5.527147 10.574089 4.508786 3.084290 6.616409 1.352163 2.214406 1.320601 3.230083 5.260430 2.530841 4.496681 3.682685 6.492601 4.681546 3.687231 5.497047 4.661736 5.472309 0.000000 5.434100 8.845115 5.581242 4.650540 5.822153 2.091455 1.322150 1.362612 4.286556 6.524993 3.483972 6.073504 4.099941 7.853081 4.578688 4.050903 4.986442 4.489591 4.926395 2.096092 0.000000 5.398039 4.526987 7.285895 7.323708 1.382785 6.666378 5.878579 6.994514 6.549234 7.728386 7.010782 8.035616 5.052387 9.043887 4.280031 4.717612 2.931886 3.547088 2.389977 7.264730 6.118749 0.000000 5.250607 4.024558 7.324254 7.369938 2.434458 6.158245 5.156558 6.408041 6.496302 7.998317 6.646787 8.272687 5.122466 9.330403 4.319555 4.945271 3.164384 3.979971 2.923599 6.806001 5.357310 1.394777 0.000000 6.373448 4.022856 8.397457 8.555859 2.363493 8.037690 7.249775 8.376352 7.776575 8.752442 8.312707 9.152782 6.265579 9.993413 5.408126 5.938673 4.019940 4.719172 3.562382 8.649882 7.496685 1.392065 2.421435 0.000000 6.117563 2.728698 8.465884 8.641410 3.690389 7.187342 6.056853 7.388459 7.691259 9.227668 7.695326 9.571687 6.381781 10.508951 5.469961 6.304529 4.355838 5.371564 4.286872 7.877085 6.230780 2.407728 1.391995 2.790837 0.000000 7.111251 2.728926 9.414462 9.675288 3.645549 8.853319 7.917788 9.148425 8.803013 9.892756 9.176388 10.344822 7.334608 11.106673 6.369642 7.112387 5.016937 5.941180 4.748206 9.516844 8.144663 2.408930 2.795754 1.391827 2.422173 0.000000 6.986634 1.759459 9.433529 9.701971 4.148037 8.469782 7.390074 8.703655 8.754053 10.094659 8.892386 10.521153 7.372762 11.330473 6.383934 7.256597 5.142649 6.200503 5.026422 9.165537 7.583859 2.767537 2.406315 2.403263 1.391899 1.391740 0.000000 3.909620 11.100432 2.067066 2.892650 6.001650 5.113201 5.875422 6.720848 2.668384 1.097546 4.130429 2.173841 2.838650 2.159798 3.413155 3.472829 4.368879 4.426591 4.804788 5.714236 6.742498 7.043172 7.470957 7.970246 8.716756 9.152650 9.474947 0.000000 4.280301 11.354782 2.607471 2.556489 7.453260 2.091650 3.257958 4.020253 2.138813 3.695197 1.090030 3.519390 3.465790 4.501048 4.253526 4.346699 5.541449 5.610935 6.105528 2.803599 4.146301 8.094486 7.730921 9.394149 8.764673 10.265304 9.972541 4.482461 0.000000 2.784780 9.783644 2.622346 3.340385 6.400571 2.061286 2.518838 4.227316 2.164091 4.007995 1.086937 4.322063 2.841146 4.943272 3.058411 3.997454 4.285623 5.002859 5.108938 3.351803 3.770976 6.828965 6.366506 8.084480 7.292078 8.836297 8.474062 4.466492 1.780644 0.000000 5.864191 13.163783 2.889200 2.061421 8.005719 4.773481 6.017445 6.045254 3.050035 2.195849 3.952233 1.093845 4.185844 2.667711 5.355567 4.529539 6.511656 5.848309 6.716473 4.819982 6.611264 9.091345 9.270768 10.229417 10.552831 11.407184 11.542165 3.045370 3.625596 4.780874 0.000000 5.666307 12.249808 3.204031 2.080166 6.730920 4.965540 5.996956 5.995325 3.059371 2.203240 4.382145 1.093334 3.536282 3.200709 4.729087 3.468422 5.615638 4.600378 5.559844 4.981154 6.485823 7.942171 8.330857 8.995319 9.679631 10.259471 10.554786 2.373441 4.487169 5.186701 1.786264 0.000000 5.391484 13.496015 2.653738 3.736370 8.829447 5.839557 6.937653 7.653245 3.787606 2.152079 4.540218 2.821518 4.954182 1.092627 5.616692 5.830101 6.885727 7.068634 7.524752 6.375395 7.881774 9.752965 9.917568 10.775629 11.074495 11.853863 11.979337 3.066401 4.153317 4.884349 2.518363 3.626670 0.000000 4.610661 12.630917 2.685570 4.400039 8.139514 6.341778 7.199482 8.279442 4.026975 2.152165 4.997889 3.516763 4.747942 1.091435 5.025259 5.732032 6.150912 6.754964 6.933398 7.103879 8.263706 8.997352 9.287458 9.865636 10.389388 10.914975 11.143786 2.484704 4.955437 5.074226 3.718274 4.112919 1.775032 0.000000 5.842283 13.536778 3.358776 4.173770 8.496587 6.724849 7.747424 8.376602 4.380691 2.151462 5.549191 2.875414 5.138023 1.093451 5.779030 5.765401 6.838069 6.835770 7.312519 7.181150 8.619082 9.547969 9.959747 10.435992 11.181831 11.612588 11.943004 2.511481 5.410669 5.943983 2.866267 3.163281 1.777719 1.771586 0.000000 4.903523 9.867425 3.832984 2.308565 4.505260 3.403810 3.949518 3.850582 2.686474 3.831294 3.624660 3.129876 2.132879 5.317372 3.366334 1.081428 3.852794 2.141437 3.375971 3.338141 4.136496 5.634998 5.848153 6.849972 7.206696 8.042112 8.185391 3.682067 4.282652 4.370879 4.020532 2.940789 5.740409 5.928738 5.677531 0.000000 2.784659 6.048046 5.100957 5.838974 2.680308 5.415491 4.883590 6.580078 4.730587 5.710805 5.239493 6.407234 3.413827 6.850312 2.147180 3.852777 1.081280 3.396973 2.153756 6.390421 5.683776 2.731358 2.925966 3.593124 3.879656 4.411320 4.518359 5.096727 6.279325 4.839043 7.421045 6.580171 7.534235 6.625615 7.494397 4.934034 0.000000 5.619550 8.166820 5.725188 4.732305 2.574595 5.052135 4.940021 5.014806 4.690747 5.742936 5.512227 5.394886 3.423713 7.215036 3.861047 2.161242 3.391125 1.082362 2.140307 5.084574 4.893957 3.795391 4.331967 4.856985 5.692712 6.101281 6.441722 5.196942 6.398504 5.943250 6.381563 5.004962 7.843708 7.611068 7.505491 2.489644 4.284254 0.000000 6.074479 11.554388 4.494225 2.757906 7.272345 2.135177 3.238864 2.150763 3.335556 5.039240 2.855997 4.040058 4.063237 6.171655 5.238933 4.018444 6.150382 5.132610 6.090774 1.078229 3.154447 8.050225 7.710912 9.417410 8.840620 10.363853 10.096761 5.609353 2.797364 3.845152 4.170878 4.509840 5.963990 6.910511 6.768910 3.425913 7.100575 5.490798 0.000000 5.990697 8.222163 6.518677 5.661902 5.820341 3.132154 2.100625 2.153095 5.240216 7.472325 4.470430 7.069616 4.853104 8.825224 5.131845 4.706500 5.290298 4.861407 5.140996 3.137152 1.079286 5.916013 5.001013 7.245928 5.711147 7.753281 7.075409 7.604410 5.173399 4.614738 7.653126 7.424461 8.898256 9.185970 9.591694 4.884009 5.866116 5.162130 4.167237 0.000000 4.782723 4.879478 6.654867 6.578082 2.693047 5.142979 4.100030 5.360526 5.720296 7.417952 5.733853 7.593700 4.444375 8.785207 3.790486 4.302056 2.887456 3.531863 2.703111 5.776512 4.280106 2.154157 1.082763 3.401880 2.150819 3.878507 3.390095 7.011748 6.804588 5.495523 8.544272 7.724908 9.285359 8.815584 9.463621 5.153824 2.922842 3.971900 6.712925 3.951182 0.000000 6.771320 4.888238 8.597722 8.742809 2.559727 8.572625 7.914333 8.947440 8.052675 8.781577 8.762942 9.193047 6.527405 9.978068 5.741640 6.119423 4.370674 4.867031 3.809768 9.143238 8.176292 2.139573 3.394507 1.082796 3.873448 2.159528 3.393340 7.909273 9.823027 8.600931 10.284272 8.929803 10.832247 9.851073 10.316400 6.989154 4.019923 4.913117 9.825962 8.010265 4.284817 0.000000 6.362268 2.863739 8.744286 8.921511 4.579031 7.138658 5.901656 7.270780 7.935791 9.634126 7.727875 9.950925 6.753032 10.904569 5.871026 6.766365 4.932303 5.973433 4.983945 7.837532 6.031518 3.392195 2.151407 3.873130 1.082321 3.400192 2.149310 9.227671 8.760191 7.264591 10.878905 10.149315 11.382649 10.789726 11.647578 7.628549 4.486784 6.332159 8.855617 5.402199 2.482332 4.955764 0.000000 7.981967 2.864530 10.317652 10.635134 4.514772 9.913155 8.992988 10.218317 9.768349 10.737391 10.195220 11.236437 8.290028 11.905068 7.300894 8.060289 5.939559 6.862253 5.675569 10.579851 9.225297 3.393504 3.878002 2.153394 3.400322 1.082278 2.149346 9.944881 11.281831 9.840966 12.310177 11.111118 12.694441 11.669603 12.369107 8.986050 5.283016 6.974023 11.411476 8.825417 4.960758 2.499202 4.289696 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3066872 0.0826673 0.0756215 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= 719 716 717 718 719 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 2767.4545488351 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 -0.0534786654 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2768.5091770403 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 -0.0537390949 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2773.6825857916 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 -0.0540009061 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2771.1439002319 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 -0.0538427756 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2771.1973055076 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 -0.0538113479 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2771.4871399932 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 -0.0538100468 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2770.6725738102 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 -0.0537603246 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2769.0048757525 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 -0.0536727234 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2766.7469570145 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 -0.0535531626 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2763.8725563028 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 -0.0533999641 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2761.6832975066 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 -0.0532698451 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2760.0454546368 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 -0.0531636941 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2759.3837102218 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 -0.0531143668 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2758.0935359335 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 -0.0530430831 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.7808595897 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 -0.0530261822 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.5889734367 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 -0.0530192627 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.5073118160 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 -0.0530230727 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2757.3536873863 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 -0.0530331197 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2756.2219897408 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 -0.0530197775 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2755.5953119729 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 -0.0530035204 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2754.7921599403 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 -0.0529867997 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2755.3037373298 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 -0.0529892441 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2755.3051120176 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 -0.0529874468 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2755.2749964041 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 -0.0529875755 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2755.2507393403 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 -0.0529871838 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= 1.24D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.27D-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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.33260736446 -2044.56728808828 -0.234680723818 -2044.88632296761 -0.319034879334 -2044.91410844204 -0.027785474426 -2044.93758114610 -0.023472704065 -2044.93852073211 -0.000939586009 -2044.93867118458 -0.000150452471 -2044.93868127265 -0.000010088066 -2044.93868224772 -0.000000975074 -2044.93868251382 -0.000000266100 -2044.93868253000 -0.000000016178 -2044.93868253104 -0.000000001038 -2044.93868253134 -0.000000000301 -2044.93868253136 -0.000000000022 -2044.93868253122 0.000000000142 -2044.93868253158 -0.000000000359 -2044.93868253 16 2.039054847061e+03 -1.040447469201e+04 3.522510865243e+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. 1.87345407e+00 -1.07389787e+00 -4.90008268e-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 0.002505888 -0.002579638 -0.014567978 -0.012001460 -0.007695365 -0.003425062 0.004732172 -0.003851203 -0.014135242 0.001412930 -0.008763027 0.013778048 -0.001495649 0.011450400 0.004912784 0.011865526 0.001341153 -0.003575876 -0.012499650 0.002781038 -0.014545081 -0.004131319 -0.005597244 0.013740973 -0.010418345 -0.005040909 -0.001708317 0.005883997 0.009897047 0.001439759 0.005303619 -0.002570748 -0.006883361 0.008103827 0.008741655 0.004008306 -0.000387835 0.001760615 0.001205853 0.003074410 0.001291950 -0.002272600 -0.002014323 0.001331553 0.003939372 0.002017211 -0.000545225 0.005380174 -0.002728030 0.002421387 -0.003447699 -0.000204128 0.001347753 0.004958892 0.006582578 -0.003144785 -0.000753069 0.015923095 -0.000127658 0.006482301 -0.017001084 -0.004725567 0.004549800 -0.005953685 -0.002921550 -0.002568435 0.004628807 -0.003784540 0.000543826 -0.001271857 0.004911576 0.001030835 0.001289729 -0.005465976 -0.000655848 -0.004293991 0.003648288 -0.000131522 0.005425751 0.003235813 0.001561970 -0.001543394 -0.000803769 -0.000213923 0.000736221 0.001902200 0.001093664 -0.000490170 0.001778064 0.000042981 -0.000164382 -0.001158440 -0.000370061 -0.001602688 -0.000018740 0.000737947 -0.000041377 -0.002168553 0.000475273 -0.001316677 -0.000071727 -0.001740730 0.000665491 0.001962829 0.001503953 0.001888013 -0.000776847 -0.000345847 -0.000747659 -0.000136837 0.000488230 -0.001439570 0.000379636 0.000218942 0.000288932 0.000901767 -0.000735726 -0.000610519 -0.000057746 -0.000064992 0.000407836 0.001216238 0.000237171 0.001300310 0.000818837 0.000298232 -0.000450482 -0.001148354 -0.000273844 -0.001228067 0.000034649 -0.000214070 0.017001084 0.005120247 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.94381164251 -2044.94381353065 -0.000001888146 -2044.94381351604 0.000000014613 -2044.94381355262 -0.000000036580 -2044.94381355355 -0.000000000930 -2044.94381355405 -0.000000000502 -2044.94381355382 0.000000000233 -2044.94381355402 -0.000000000206 -2044.94381355418 -0.000000000153 -2044.94381355 9 2.038245016715e+03 -1.031844300989e+04 3.480056427468e+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) PT335572.700S Sun Jul 18 14:06:05 2021 1.47461088e+00 -1.39372376e+00 -5.66379390e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9438136 4.664E-9 2.875E-6 9.4063155,-0.5401869,-8.8661286,3.3214074,-1.1305638,5.1629157 C01 [X(C19H17Cl2N3O3)] 1.5642857 1.4108223 -0.0178707 0.000000611 0.000000389 -0.000000677 -0.000000557 0.000000589 0.000000175 -0.000000750 -0.000001624 -0.000002673 -0.000003752 -0.000004867 0.000001729 0.000004085 -0.000002198 -0.000002970 0.000005309 0.000004123 0.000006931 -0.000005209 -0.000000184 -0.000009705 -0.000002825 -0.000003715 0.000004406 0.000004077 -0.000004557 0.000002105 0.000005410 0.000003418 0.000001169 -0.000000242 0.000003239 -0.000005152 0.000000240 0.000005533 -0.000003465 -0.000003588 0.000002138 0.000005809 -0.000001728 -0.000001698 0.000000017 -0.000005308 0.000001017 -0.000005052 0.000005107 -0.000003678 -0.000003361 0.000004514 -0.000002359 0.000000147 -0.000003021 0.000001127 0.000000600 -0.000008782 0.000003796 0.000005570 0.000007689 0.000000846 -0.000006179 -0.000003352 -0.000002280 0.000001145 0.000002085 -0.000003260 0.000001469 0.000004078 0.000002540 0.000001528 -0.000003021 0.000002014 0.000001113 -0.000002202 0.000001918 -0.000000493 0.000002764 0.000002934 0.000002939 -0.000002669 -0.000003938 -0.000001332 -0.000000746 0.000001022 0.000000928 0.000000799 -0.000000792 -0.000001079 -0.000000309 -0.000000101 -0.000000586 0.000000554 -0.000001435 -0.000000121 0.000000311 -0.000001437 0.000001544 0.000001186 0.000000729 -0.000000104 -0.000000917 0.000000479 -0.000000070 0.000000110 0.000001389 0.000001231 0.000000516 0.000000492 0.000000362 0.000000049 0.000000860 -0.000000032 0.000000959 -0.000001351 0.000001000 -0.000000775 -0.000000783 0.000000528 0.000000069 -0.000000496 -0.000001380 -0.000001317 -0.000000709 -0.000000570 0.000000083 0.000000129 0.000001358 0.000000656 -0.000000407 -0.000000006 -0.000000191 0.000001146 0.000001209 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-CIBELES2-308 PAULAPLA Optimization difenoconazole_RS CONF2 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_RS CONF2 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_RS/gas/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7614 1.7595 1.4067 1.4361 1.4307 1.436 1.3774 1.3828 1.3601 1.4506 1.3522 1.3222 1.3206 1.3626 1.5366 1.5343 1.5398 1.5133 1.0975 1.09 1.0869 1.0938 1.0933 1.4016 1.3982 1.0926 1.0914 1.0935 1.3898 1.3889 1.0814 1.3928 1.0813 1.3896 1.0824 1.0782 1.0793 1.3948 1.3921 1.392 1.0828 1.3918 1.0828 1.3919 1.0823 1.3917 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -38.0968 -152.9971 82.4974 36.1035 159.2002 -79.9057 23.6525 138.4637 -99.0381 -1.1171 -120.5381 119.8072 42.2291 -140.5437 38.1682 -145.4026 -174.5882 -0.7354 100.4945 -139.9351 -20.2831 -72.0331 47.5372 167.1893 0.8257 -178.3556 174.0448 -5.1364 0.4346 -179.137 -0.5167 178.6174 0.0385 179.6025 -178.2948 60.8407 -58.8021 68.4775 -52.387 -172.0298 -52.9213 -173.7858 66.5714 51.6893 -133.2475 169.4932 -15.4435 -70.476 104.5873 -20.993 96.0578 -140.1933 -139.758 -22.7072 101.0417 94.0765 -148.8727 -25.1238 -58.1018 62.0711 -178.2787 56.4425 176.6154 -63.7345 -177.7641 -57.5912 62.0589 -3.6139 175.5599 -178.775 0.3988 -175.0316 3.2455 0.3371 178.6142 177.8748 -0.8696 -1.3459 179.9097 -0.1072 178.9128 -178.3581 0.6619 178.7193 1.5721 -2.5411 -179.6883 -178.129 -0.8616 2.8306 -179.902 176.9224 -3.3925 0.6275 -179.6875 -176.6862 3.1443 -0.1894 179.6411 -0.5537 179.8619 179.761 0.1766 -0.3173 -179.9671 179.8555 0.2057 179.9988 0.0489 -0.4161 179.634 -179.5607 0.3892 0.0904 -179.9597 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00038 0.00079 0.00257 0.00304 0.00458 0.00766 0.00895 0.01072 0.01104 0.01552 0.01707 0.01743 0.01787 0.01814 0.01892 0.02082 0.02159 0.02282 0.02332 0.02398 0.02450 0.02631 0.02680 0.02738 0.02894 0.02932 0.03158 0.03563 0.03609 0.03664 0.04262 0.04350 0.04484 0.04622 0.04862 0.04897 0.05146 0.05788 0.05872 0.07123 0.07250 0.07893 0.08469 0.09333 0.10035 0.10759 0.10813 0.10897 0.10902 0.11381 0.11571 0.11576 0.11613 0.11684 0.11939 0.12154 0.12373 0.12567 0.14338 0.15003 0.15656 0.16095 0.16223 0.17438 0.17656 0.17799 0.18298 0.19294 0.19538 0.19585 0.20958 0.21219 0.21437 0.21924 0.22785 0.23494 0.23969 0.24414 0.24739 0.25055 0.25429 0.25801 0.27843 0.28172 0.28534 0.29505 0.31173 0.31515 0.31560 0.32596 0.32912 0.33425 0.33510 0.33656 0.33914 0.34228 0.34401 0.34964 0.35270 0.35875 0.35948 0.36122 0.36204 0.36253 0.36315 0.36487 0.36604 0.36928 0.37255 0.38166 0.38635 0.40724 0.41218 0.41331 0.43048 0.45447 0.45972 0.46192 0.46482 0.46782 0.48906 0.50974 0.50992 0.52246 0.52512 0.60076 Angle between quadratic step and forces= 82.45 degrees. 1 2 0.00034772 0.00000010 0.00000004 0.00000001 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 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-0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 3.32857 3.32490 2.65827 2.71389 2.70358 2.71366 2.60282 2.61307 2.57020 2.74127 2.55521 2.49851 2.49559 2.57497 2.90380 2.89939 2.90977 2.85975 2.07407 2.05986 2.05401 2.06708 2.06610 2.64857 2.64222 2.06477 2.06251 2.06633 2.62642 2.62474 2.04360 2.63199 2.04333 2.62604 2.04537 2.03756 2.03956 2.63574 2.63064 2.63050 2.04612 2.63016 2.04619 2.63030 2.04529 2.63002 2.04521 1.84534 1.88416 2.09390 2.11400 1.91047 2.25274 1.78835 1.79293 1.83843 1.87991 1.97963 1.88217 1.92329 1.95434 1.78011 1.91115 1.89551 2.01988 1.91795 1.93073 1.94591 1.92018 1.88118 1.88181 1.91929 1.91566 1.82385 1.89171 1.91836 1.95228 1.96334 1.91134 2.15367 2.08183 2.04464 1.92517 1.92650 1.92343 1.89761 1.89926 1.89116 2.13150 2.02679 2.12482 2.13279 2.06134 2.08866 2.08252 2.09698 2.10348 2.07823 2.12030 2.08453 2.12715 2.05194 2.10307 1.92558 2.13860 2.21891 2.00734 2.12407 2.15175 2.13702 2.03860 2.10587 2.08626 2.09917 2.09774 2.09154 2.07919 2.11244 2.08781 2.09932 2.09603 2.08385 2.10294 2.09638 2.08588 2.08633 2.11098 -0.66477 -2.67018 1.43999 0.63029 2.77875 -1.39443 0.41239 2.41624 -1.72896 -0.01899 -2.10325 2.09157 0.73739 -2.45263 0.66558 -2.53833 -3.04722 -0.01282 1.75404 -2.44225 -0.35394 -1.25726 0.82964 2.91795 0.01439 -3.11289 3.03774 -0.08953 0.00757 -3.12654 -0.00901 3.11745 0.00067 3.13465 -3.11182 1.06189 -1.02629 1.19513 -0.91435 -3.00252 -0.92366 -3.03313 1.16188 0.90221 -2.32552 2.95829 -0.26943 -1.22996 1.82550 -0.36681 1.67612 -2.44722 -2.43964 -0.39671 1.76314 1.64152 -2.59874 -0.43889 -1.01414 1.08327 -3.11163 0.98500 3.08242 -1.11249 -3.10265 -1.00523 1.08304 -0.06307 3.06413 -3.12024 0.00696 -3.05490 0.05665 0.00589 3.11744 3.10453 -0.01518 -0.02349 3.13999 -0.00188 3.12262 -3.11298 0.01152 3.11920 0.02743 -0.04437 -3.13613 -3.10889 -0.01503 0.04944 -3.13989 3.08788 -0.05919 0.01095 -3.13611 -3.08376 0.05487 -0.00331 3.13532 -0.00966 3.13919 3.13740 0.00306 -0.00553 -3.14101 3.13907 0.00359 3.14157 0.00085 -0.00727 3.13520 -3.13393 0.00679 0.00158 -3.14089 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001606 0.000348 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.177156e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7614 1.7595 1.4067 1.4361 1.4307 1.436 1.3774 1.3828 1.3601 1.4506 1.3522 1.3222 1.3206 1.3626 1.5366 1.5343 1.5398 1.5133 1.0975 1.09 1.0869 1.0938 1.0933 1.4016 1.3982 1.0926 1.0914 1.0935 1.3898 1.3889 1.0814 1.3928 1.0813 1.3896 1.0824 1.0782 1.0793 1.3948 1.3921 1.392 1.0828 1.3918 1.0828 1.3919 1.0823 1.3917 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 105.7301 107.9531 119.9685 121.1248 109.4614 129.0705 102.4653 102.7276 105.3327 107.7115 113.4253 107.8402 110.1977 111.9757 101.9953 109.5009 108.6044 115.7288 109.8903 110.6224 111.4932 110.018 107.7845 107.8191 109.9659 109.7595 104.4998 108.3859 109.916 111.8593 112.488 109.5112 123.3965 119.2802 117.1492 110.3031 110.3813 110.2049 108.7252 108.8196 108.3556 122.1259 116.1257 121.7436 122.2001 118.1061 119.6716 119.3188 120.148 120.5212 119.0737 121.4847 119.4345 121.8773 117.5665 120.4976 110.3275 122.5316 127.1351 115.012 121.7003 123.2862 122.439 116.8058 120.6578 119.5339 120.272 120.1933 119.8363 119.1294 121.0341 119.6217 120.2836 120.0934 119.3954 120.49 120.1137 119.5112 119.5376 120.9512 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -38.0968 -152.9971 82.4974 36.1035 159.2002 -79.9057 23.6525 138.4637 -99.0381 -1.1171 -120.5381 119.8072 42.2291 -140.5437 38.1682 -145.4026 -174.5882 -0.7354 100.4945 -139.9351 -20.2831 -72.0331 47.5372 167.1893 0.8257 -178.3556 174.0448 -5.1364 0.4346 -179.137 -0.5167 178.6174 0.0385 179.6025 -178.2948 60.8407 -58.8021 68.4775 -52.387 -172.0298 -52.9213 -173.7858 66.5714 51.6893 -133.2475 169.4932 -15.4435 -70.476 104.5873 -20.993 96.0578 -140.1933 -139.758 -22.7072 101.0417 94.0765 -148.8727 -25.1238 -58.1018 62.0711 -178.2787 56.4425 176.6154 -63.7345 -177.7641 -57.5912 62.0589 -3.6139 175.5599 -178.775 0.3988 -175.0316 3.2455 0.3371 178.6142 177.8748 -0.8696 -1.3459 179.9097 -0.1072 178.9128 -178.3581 0.6619 178.7193 1.5721 -2.5411 -179.6883 -178.129 -0.8616 2.8306 -179.902 176.9224 -3.3925 0.6275 -179.6875 -176.6862 3.1443 -0.1894 179.6411 -0.5537 179.8619 179.761 0.1766 -0.3173 -179.9671 179.8555 0.2057 179.9988 0.0489 -0.4161 179.634 -179.5607 0.3892 0.0904 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2755.2507393403 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 -0.0529871838 0.000000 8.319713 0.000000 3.049612 10.941593 0.000000 4.589115 11.304847 2.256079 0.000000 5.099161 5.907244 6.475133 6.322377 0.000000 4.279260 9.850123 3.669271 2.934266 6.123558 0.000000 4.210792 8.677725 4.537985 4.076876 5.581860 1.360079 0.000000 6.176679 10.038714 5.639916 4.230586 6.480097 2.193846 2.264560 0.000000 3.190913 10.295746 1.406692 1.430664 5.716261 2.469599 3.374376 4.295882 0.000000 4.085028 11.688328 1.436118 2.353795 6.731298 4.690873 5.635871 6.397953 2.266403 0.000000 3.459929 10.296275 2.378069 2.398967 6.405366 1.450615 2.448213 3.605955 1.536629 3.575298 0.000000 5.073676 12.162963 2.313575 1.435994 6.934918 4.323576 5.443359 5.645302 2.318488 1.539812 3.534381 0.000000 2.773542 8.978693 2.459438 2.432392 4.185820 2.917543 3.276269 4.374301 1.534278 3.028760 2.545533 3.214355 0.000000 4.943657 12.879481 2.409058 3.635864 8.084233 5.903468 6.898279 7.704981 3.588074 1.513318 4.636876 2.585403 4.473506 0.000000 1.761406 7.933487 3.061159 3.754975 3.676234 3.675651 3.603310 5.202462 2.585659 3.791148 3.253316 4.389939 1.401555 5.050617 0.000000 4.042546 8.940741 3.608902 2.736555 3.637033 3.378631 3.655593 4.126645 2.531286 3.796830 3.492130 3.530234 1.398212 5.306154 2.389097 0.000000 2.681459 6.762332 4.404881 4.863009 2.421392 4.618361 4.234620 5.739807 3.862770 4.952817 4.494919 5.481790 2.438390 6.220171 1.389849 2.771510 0.000000 4.537992 7.927920 4.809915 4.121037 2.366384 4.375917 4.270128 4.764378 3.827663 4.964789 4.669154 4.819170 2.440060 6.439437 2.778827 1.388943 2.415668 0.000000 3.990247 6.756449 5.123933 5.001220 1.377360 4.898817 4.516590 5.527797 4.340249 5.446867 5.069602 5.655858 2.809468 6.833402 2.401516 2.395015 1.392782 1.389641 0.000000 5.527147 10.574089 4.508786 3.084290 6.616409 1.352163 2.214406 1.320601 3.230083 5.260430 2.530841 4.496681 3.682685 6.492601 4.681546 3.687231 5.497047 4.661736 5.472309 0.000000 5.434100 8.845115 5.581242 4.650540 5.822153 2.091455 1.322150 1.362612 4.286556 6.524993 3.483972 6.073504 4.099941 7.853081 4.578688 4.050903 4.986442 4.489591 4.926395 2.096092 0.000000 5.398039 4.526987 7.285895 7.323708 1.382785 6.666378 5.878579 6.994514 6.549234 7.728386 7.010782 8.035616 5.052387 9.043887 4.280031 4.717612 2.931886 3.547088 2.389977 7.264730 6.118749 0.000000 5.250607 4.024558 7.324254 7.369938 2.434458 6.158245 5.156558 6.408041 6.496302 7.998317 6.646787 8.272687 5.122466 9.330403 4.319555 4.945271 3.164384 3.979971 2.923599 6.806001 5.357310 1.394777 0.000000 6.373448 4.022856 8.397457 8.555859 2.363493 8.037690 7.249775 8.376352 7.776575 8.752442 8.312707 9.152782 6.265579 9.993413 5.408126 5.938673 4.019940 4.719172 3.562382 8.649882 7.496685 1.392065 2.421435 0.000000 6.117563 2.728698 8.465884 8.641410 3.690389 7.187342 6.056853 7.388459 7.691259 9.227668 7.695326 9.571687 6.381781 10.508951 5.469961 6.304529 4.355838 5.371564 4.286872 7.877085 6.230780 2.407728 1.391995 2.790837 0.000000 7.111251 2.728926 9.414462 9.675288 3.645549 8.853319 7.917788 9.148425 8.803013 9.892756 9.176388 10.344822 7.334608 11.106673 6.369642 7.112387 5.016937 5.941180 4.748206 9.516844 8.144663 2.408930 2.795754 1.391827 2.422173 0.000000 6.986634 1.759459 9.433529 9.701971 4.148037 8.469782 7.390074 8.703655 8.754053 10.094659 8.892386 10.521153 7.372762 11.330473 6.383934 7.256597 5.142649 6.200503 5.026422 9.165537 7.583859 2.767537 2.406315 2.403263 1.391899 1.391740 0.000000 3.909620 11.100432 2.067066 2.892650 6.001650 5.113201 5.875422 6.720848 2.668384 1.097546 4.130429 2.173841 2.838650 2.159798 3.413155 3.472829 4.368879 4.426591 4.804788 5.714236 6.742498 7.043172 7.470957 7.970246 8.716756 9.152650 9.474947 0.000000 4.280301 11.354782 2.607471 2.556489 7.453260 2.091650 3.257958 4.020253 2.138813 3.695197 1.090030 3.519390 3.465790 4.501048 4.253526 4.346699 5.541449 5.610935 6.105528 2.803599 4.146301 8.094486 7.730921 9.394149 8.764673 10.265304 9.972541 4.482461 0.000000 2.784780 9.783644 2.622346 3.340385 6.400571 2.061286 2.518838 4.227316 2.164091 4.007995 1.086937 4.322063 2.841146 4.943272 3.058411 3.997454 4.285623 5.002859 5.108938 3.351803 3.770976 6.828965 6.366506 8.084480 7.292078 8.836297 8.474062 4.466492 1.780644 0.000000 5.864191 13.163783 2.889200 2.061421 8.005719 4.773481 6.017445 6.045254 3.050035 2.195849 3.952233 1.093845 4.185844 2.667711 5.355567 4.529539 6.511656 5.848309 6.716473 4.819982 6.611264 9.091345 9.270768 10.229417 10.552831 11.407184 11.542165 3.045370 3.625596 4.780874 0.000000 5.666307 12.249808 3.204031 2.080166 6.730920 4.965540 5.996956 5.995325 3.059371 2.203240 4.382145 1.093334 3.536282 3.200709 4.729087 3.468422 5.615638 4.600378 5.559844 4.981154 6.485823 7.942171 8.330857 8.995319 9.679631 10.259471 10.554786 2.373441 4.487169 5.186701 1.786264 0.000000 5.391484 13.496015 2.653738 3.736370 8.829447 5.839557 6.937653 7.653245 3.787606 2.152079 4.540218 2.821518 4.954182 1.092627 5.616692 5.830101 6.885727 7.068634 7.524752 6.375395 7.881774 9.752965 9.917568 10.775629 11.074495 11.853863 11.979337 3.066401 4.153317 4.884349 2.518363 3.626670 0.000000 4.610661 12.630917 2.685570 4.400039 8.139514 6.341778 7.199482 8.279442 4.026975 2.152165 4.997889 3.516763 4.747942 1.091435 5.025259 5.732032 6.150912 6.754964 6.933398 7.103879 8.263706 8.997352 9.287458 9.865636 10.389388 10.914975 11.143786 2.484704 4.955437 5.074226 3.718274 4.112919 1.775032 0.000000 5.842283 13.536778 3.358776 4.173770 8.496587 6.724849 7.747424 8.376602 4.380691 2.151462 5.549191 2.875414 5.138023 1.093451 5.779030 5.765401 6.838069 6.835770 7.312519 7.181150 8.619082 9.547969 9.959747 10.435992 11.181831 11.612588 11.943004 2.511481 5.410669 5.943983 2.866267 3.163281 1.777719 1.771586 0.000000 4.903523 9.867425 3.832984 2.308565 4.505260 3.403810 3.949518 3.850582 2.686474 3.831294 3.624660 3.129876 2.132879 5.317372 3.366334 1.081428 3.852794 2.141437 3.375971 3.338141 4.136496 5.634998 5.848153 6.849972 7.206696 8.042112 8.185391 3.682067 4.282652 4.370879 4.020532 2.940789 5.740409 5.928738 5.677531 0.000000 2.784659 6.048046 5.100957 5.838974 2.680308 5.415491 4.883590 6.580078 4.730587 5.710805 5.239493 6.407234 3.413827 6.850312 2.147180 3.852777 1.081280 3.396973 2.153756 6.390421 5.683776 2.731358 2.925966 3.593124 3.879656 4.411320 4.518359 5.096727 6.279325 4.839043 7.421045 6.580171 7.534235 6.625615 7.494397 4.934034 0.000000 5.619550 8.166820 5.725188 4.732305 2.574595 5.052135 4.940021 5.014806 4.690747 5.742936 5.512227 5.394886 3.423713 7.215036 3.861047 2.161242 3.391125 1.082362 2.140307 5.084574 4.893957 3.795391 4.331967 4.856985 5.692712 6.101281 6.441722 5.196942 6.398504 5.943250 6.381563 5.004962 7.843708 7.611068 7.505491 2.489644 4.284254 0.000000 6.074479 11.554388 4.494225 2.757906 7.272345 2.135177 3.238864 2.150763 3.335556 5.039240 2.855997 4.040058 4.063237 6.171655 5.238933 4.018444 6.150382 5.132610 6.090774 1.078229 3.154447 8.050225 7.710912 9.417410 8.840620 10.363853 10.096761 5.609353 2.797364 3.845152 4.170878 4.509840 5.963990 6.910511 6.768910 3.425913 7.100575 5.490798 0.000000 5.990697 8.222163 6.518677 5.661902 5.820341 3.132154 2.100625 2.153095 5.240216 7.472325 4.470430 7.069616 4.853104 8.825224 5.131845 4.706500 5.290298 4.861407 5.140996 3.137152 1.079286 5.916013 5.001013 7.245928 5.711147 7.753281 7.075409 7.604410 5.173399 4.614738 7.653126 7.424461 8.898256 9.185970 9.591694 4.884009 5.866116 5.162130 4.167237 0.000000 4.782723 4.879478 6.654867 6.578082 2.693047 5.142979 4.100030 5.360526 5.720296 7.417952 5.733853 7.593700 4.444375 8.785207 3.790486 4.302056 2.887456 3.531863 2.703111 5.776512 4.280106 2.154157 1.082763 3.401880 2.150819 3.878507 3.390095 7.011748 6.804588 5.495523 8.544272 7.724908 9.285359 8.815584 9.463621 5.153824 2.922842 3.971900 6.712925 3.951182 0.000000 6.771320 4.888238 8.597722 8.742809 2.559727 8.572625 7.914333 8.947440 8.052675 8.781577 8.762942 9.193047 6.527405 9.978068 5.741640 6.119423 4.370674 4.867031 3.809768 9.143238 8.176292 2.139573 3.394507 1.082796 3.873448 2.159528 3.393340 7.909273 9.823027 8.600931 10.284272 8.929803 10.832247 9.851073 10.316400 6.989154 4.019923 4.913117 9.825962 8.010265 4.284817 0.000000 6.362268 2.863739 8.744286 8.921511 4.579031 7.138658 5.901656 7.270780 7.935791 9.634126 7.727875 9.950925 6.753032 10.904569 5.871026 6.766365 4.932303 5.973433 4.983945 7.837532 6.031518 3.392195 2.151407 3.873130 1.082321 3.400192 2.149310 9.227671 8.760191 7.264591 10.878905 10.149315 11.382649 10.789726 11.647578 7.628549 4.486784 6.332159 8.855617 5.402199 2.482332 4.955764 0.000000 7.981967 2.864530 10.317652 10.635134 4.514772 9.913155 8.992988 10.218317 9.768349 10.737391 10.195220 11.236437 8.290028 11.905068 7.300894 8.060289 5.939559 6.862253 5.675569 10.579851 9.225297 3.393504 3.878002 2.153394 3.400322 1.082278 2.149346 9.944881 11.281831 9.840966 12.310177 11.111118 12.694441 11.669603 12.369107 8.986050 5.283016 6.974023 11.411476 8.825417 4.960758 2.499202 4.289696 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3066872 0.0826673 0.0756215 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= 1.24D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.27D-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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94381355429 -2044.94381355417 0.000000000126 -2044.94381355 2 2.038245016547e+03 -1.031844300930e+04 3.480056427047e+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. 13673 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= 740000000 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 72.99% of shell-pairs survive, threshold= 0.20 IRatSp=73. 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= 3.43D+02 8.96D+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= 8.18D+01 1.53D+00. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 7.90D-01 5.95D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 4.46D-03 4.05D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 1.26D-05 1.99D-04. 124 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 2.18D-08 9.65D-06. 66 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 3.33D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 4.50D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 853 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.730 -7.164 230.414 -13.912 -2.094 230.631 481.614 6.838 350.714 -24.626 -8.518 408.146 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT159642.900S Sun Jul 18 16:52:25 2021 1.47461073e+00 -1.39372391e+00 -5.66379078e-01 3.64729593e+02 -7.16384060e+00 2.30413771e+02 -1.39117886e+01 -2.09405661e+00 2.30630746e+02 -1.7364 -0.0008 0.0007 0.0010 1.5225 2.7052 6.7216 21.6056 31.0284 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 6.6851 21.6041 31.0226 33.1891 37.5692 53.7352 54.8754 62.8828 77.0192 107.4560 114.7008 157.8030 170.7841 198.6145 208.1565 227.1686 239.6569 270.1062 275.7476 302.3286 309.6342 331.0355 360.4098 369.0285 392.1490 405.6409 426.5395 439.8004 453.0201 469.3746 474.4231 515.9746 551.7585 585.2791 602.1203 640.2184 644.1312 656.7291 668.5922 688.4945 693.2360 710.0048 723.9473 746.2412 753.4953 794.1561 824.9865 828.3554 845.4724 854.4988 861.4095 863.9594 889.5880 894.6390 897.4401 926.1192 929.9885 956.8302 960.7890 972.9367 975.2408 987.1351 1013.6694 1026.5620 1028.0476 1040.3443 1062.0394 1089.4138 1099.9207 1104.2353 1134.1160 1148.0712 1159.2627 1159.9296 1162.6500 1180.0092 1194.0180 1207.7493 1218.2871 1225.3169 1231.0309 1250.4378 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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 18-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_RS/gas/CONF2/o #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_RS CONF2 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 2755.2507393403 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 -0.0529871838 0.000000 8.319713 0.000000 3.049612 10.941593 0.000000 4.589115 11.304847 2.256079 0.000000 5.099161 5.907244 6.475133 6.322377 0.000000 4.279260 9.850123 3.669271 2.934266 6.123558 0.000000 4.210792 8.677725 4.537985 4.076876 5.581860 1.360079 0.000000 6.176679 10.038714 5.639916 4.230586 6.480097 2.193846 2.264560 0.000000 3.190913 10.295746 1.406692 1.430664 5.716261 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7.998317 6.646787 8.272687 5.122466 9.330403 4.319555 4.945271 3.164384 3.979971 2.923599 6.806001 5.357310 1.394777 0.000000 6.373448 4.022856 8.397457 8.555859 2.363493 8.037690 7.249775 8.376352 7.776575 8.752442 8.312707 9.152782 6.265579 9.993413 5.408126 5.938673 4.019940 4.719172 3.562382 8.649882 7.496685 1.392065 2.421435 0.000000 6.117563 2.728698 8.465884 8.641410 3.690389 7.187342 6.056853 7.388459 7.691259 9.227668 7.695326 9.571687 6.381781 10.508951 5.469961 6.304529 4.355838 5.371564 4.286872 7.877085 6.230780 2.407728 1.391995 2.790837 0.000000 7.111251 2.728926 9.414462 9.675288 3.645549 8.853319 7.917788 9.148425 8.803013 9.892756 9.176388 10.344822 7.334608 11.106673 6.369642 7.112387 5.016937 5.941180 4.748206 9.516844 8.144663 2.408930 2.795754 1.391827 2.422173 0.000000 6.986634 1.759459 9.433529 9.701971 4.148037 8.469782 7.390074 8.703655 8.754053 10.094659 8.892386 10.521153 7.372762 11.330473 6.383934 7.256597 5.142649 6.200503 5.026422 9.165537 7.583859 2.767537 2.406315 2.403263 1.391899 1.391740 0.000000 3.909620 11.100432 2.067066 2.892650 6.001650 5.113201 5.875422 6.720848 2.668384 1.097546 4.130429 2.173841 2.838650 2.159798 3.413155 3.472829 4.368879 4.426591 4.804788 5.714236 6.742498 7.043172 7.470957 7.970246 8.716756 9.152650 9.474947 0.000000 4.280301 11.354782 2.607471 2.556489 7.453260 2.091650 3.257958 4.020253 2.138813 3.695197 1.090030 3.519390 3.465790 4.501048 4.253526 4.346699 5.541449 5.610935 6.105528 2.803599 4.146301 8.094486 7.730921 9.394149 8.764673 10.265304 9.972541 4.482461 0.000000 2.784780 9.783644 2.622346 3.340385 6.400571 2.061286 2.518838 4.227316 2.164091 4.007995 1.086937 4.322063 2.841146 4.943272 3.058411 3.997454 4.285623 5.002859 5.108938 3.351803 3.770976 6.828965 6.366506 8.084480 7.292078 8.836297 8.474062 4.466492 1.780644 0.000000 5.864191 13.163783 2.889200 2.061421 8.005719 4.773481 6.017445 6.045254 3.050035 2.195849 3.952233 1.093845 4.185844 2.667711 5.355567 4.529539 6.511656 5.848309 6.716473 4.819982 6.611264 9.091345 9.270768 10.229417 10.552831 11.407184 11.542165 3.045370 3.625596 4.780874 0.000000 5.666307 12.249808 3.204031 2.080166 6.730920 4.965540 5.996956 5.995325 3.059371 2.203240 4.382145 1.093334 3.536282 3.200709 4.729087 3.468422 5.615638 4.600378 5.559844 4.981154 6.485823 7.942171 8.330857 8.995319 9.679631 10.259471 10.554786 2.373441 4.487169 5.186701 1.786264 0.000000 5.391484 13.496015 2.653738 3.736370 8.829447 5.839557 6.937653 7.653245 3.787606 2.152079 4.540218 2.821518 4.954182 1.092627 5.616692 5.830101 6.885727 7.068634 7.524752 6.375395 7.881774 9.752965 9.917568 10.775629 11.074495 11.853863 11.979337 3.066401 4.153317 4.884349 2.518363 3.626670 0.000000 4.610661 12.630917 2.685570 4.400039 8.139514 6.341778 7.199482 8.279442 4.026975 2.152165 4.997889 3.516763 4.747942 1.091435 5.025259 5.732032 6.150912 6.754964 6.933398 7.103879 8.263706 8.997352 9.287458 9.865636 10.389388 10.914975 11.143786 2.484704 4.955437 5.074226 3.718274 4.112919 1.775032 0.000000 5.842283 13.536778 3.358776 4.173770 8.496587 6.724849 7.747424 8.376602 4.380691 2.151462 5.549191 2.875414 5.138023 1.093451 5.779030 5.765401 6.838069 6.835770 7.312519 7.181150 8.619082 9.547969 9.959747 10.435992 11.181831 11.612588 11.943004 2.511481 5.410669 5.943983 2.866267 3.163281 1.777719 1.771586 0.000000 4.903523 9.867425 3.832984 2.308565 4.505260 3.403810 3.949518 3.850582 2.686474 3.831294 3.624660 3.129876 2.132879 5.317372 3.366334 1.081428 3.852794 2.141437 3.375971 3.338141 4.136496 5.634998 5.848153 6.849972 7.206696 8.042112 8.185391 3.682067 4.282652 4.370879 4.020532 2.940789 5.740409 5.928738 5.677531 0.000000 2.784659 6.048046 5.100957 5.838974 2.680308 5.415491 4.883590 6.580078 4.730587 5.710805 5.239493 6.407234 3.413827 6.850312 2.147180 3.852777 1.081280 3.396973 2.153756 6.390421 5.683776 2.731358 2.925966 3.593124 3.879656 4.411320 4.518359 5.096727 6.279325 4.839043 7.421045 6.580171 7.534235 6.625615 7.494397 4.934034 0.000000 5.619550 8.166820 5.725188 4.732305 2.574595 5.052135 4.940021 5.014806 4.690747 5.742936 5.512227 5.394886 3.423713 7.215036 3.861047 2.161242 3.391125 1.082362 2.140307 5.084574 4.893957 3.795391 4.331967 4.856985 5.692712 6.101281 6.441722 5.196942 6.398504 5.943250 6.381563 5.004962 7.843708 7.611068 7.505491 2.489644 4.284254 0.000000 6.074479 11.554388 4.494225 2.757906 7.272345 2.135177 3.238864 2.150763 3.335556 5.039240 2.855997 4.040058 4.063237 6.171655 5.238933 4.018444 6.150382 5.132610 6.090774 1.078229 3.154447 8.050225 7.710912 9.417410 8.840620 10.363853 10.096761 5.609353 2.797364 3.845152 4.170878 4.509840 5.963990 6.910511 6.768910 3.425913 7.100575 5.490798 0.000000 5.990697 8.222163 6.518677 5.661902 5.820341 3.132154 2.100625 2.153095 5.240216 7.472325 4.470430 7.069616 4.853104 8.825224 5.131845 4.706500 5.290298 4.861407 5.140996 3.137152 1.079286 5.916013 5.001013 7.245928 5.711147 7.753281 7.075409 7.604410 5.173399 4.614738 7.653126 7.424461 8.898256 9.185970 9.591694 4.884009 5.866116 5.162130 4.167237 0.000000 4.782723 4.879478 6.654867 6.578082 2.693047 5.142979 4.100030 5.360526 5.720296 7.417952 5.733853 7.593700 4.444375 8.785207 3.790486 4.302056 2.887456 3.531863 2.703111 5.776512 4.280106 2.154157 1.082763 3.401880 2.150819 3.878507 3.390095 7.011748 6.804588 5.495523 8.544272 7.724908 9.285359 8.815584 9.463621 5.153824 2.922842 3.971900 6.712925 3.951182 0.000000 6.771320 4.888238 8.597722 8.742809 2.559727 8.572625 7.914333 8.947440 8.052675 8.781577 8.762942 9.193047 6.527405 9.978068 5.741640 6.119423 4.370674 4.867031 3.809768 9.143238 8.176292 2.139573 3.394507 1.082796 3.873448 2.159528 3.393340 7.909273 9.823027 8.600931 10.284272 8.929803 10.832247 9.851073 10.316400 6.989154 4.019923 4.913117 9.825962 8.010265 4.284817 0.000000 6.362268 2.863739 8.744286 8.921511 4.579031 7.138658 5.901656 7.270780 7.935791 9.634126 7.727875 9.950925 6.753032 10.904569 5.871026 6.766365 4.932303 5.973433 4.983945 7.837532 6.031518 3.392195 2.151407 3.873130 1.082321 3.400192 2.149310 9.227671 8.760191 7.264591 10.878905 10.149315 11.382649 10.789726 11.647578 7.628549 4.486784 6.332159 8.855617 5.402199 2.482332 4.955764 0.000000 7.981967 2.864530 10.317652 10.635134 4.514772 9.913155 8.992988 10.218317 9.768349 10.737391 10.195220 11.236437 8.290028 11.905068 7.300894 8.060289 5.939559 6.862253 5.675569 10.579851 9.225297 3.393504 3.878002 2.153394 3.400322 1.082278 2.149346 9.944881 11.281831 9.840966 12.310177 11.111118 12.694441 11.669603 12.369107 8.986050 5.283016 6.974023 11.411476 8.825417 4.960758 2.499202 4.289696 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3066872 0.0826673 0.0756215 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= 1.24D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.27D-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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94381355418 -2044.94381355 1 2.038245016625e+03 -1.031844301114e+04 3.480056428801e+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. PT945.200S Sun Jul 18 16:53:25 2021 GINC-CIBELES2-308 PAULAPLA 18-Jul-2021 0 Wavefunction difenoconazole_RS CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9438136 RMSD=5.023e-09 Dipole=1.5642857,1.4108222,-0.0178712 Quadrupole=9.4063172,-0.5401875,-8.8661297,3.3214082,-1.1305632,5.1629168 PG=C01 [X(C19H17Cl2N3O3)] 0 1.275004367 0.1032964136 -2.4569771144 0 -6.9721443666 -0.3806937122 -1.4731538183 0 3.9340880117 0.3498054739 -0.9843469739 0 3.9999864598 -0.0693738295 1.2314684523 0 -2.059761766 1.7241114731 1.0435558972 0 2.3871293522 -2.476919282 0.770673675 0 1.0997435091 -2.8498015709 0.53956567 0 1.6878599026 -3.3030665907 2.6789356646 0 3.2088689741 -0.2607655084 0.0549046601 0 4.5092548575 1.5354112101 -0.4134205686 0 3.1548549062 -1.7686542527 -0.2359250103 0 4.8443755715 1.0720161466 1.0162574948 0 1.8095540472 0.3359325325 0.2546036279 0 5.6871975191 1.9801514279 -1.2529380481 0 0.8828515818 0.4942470143 -0.7848750976 0 1.3794314271 0.6531895669 1.546632978 0 -0.4074631927 0.9544494369 -0.550392434 0 0.0909049434 1.1005546916 1.8087885759 0 -0.8028751378 1.2408760216 0.7540043974 0 2.7108043254 -2.7474467725 2.0553501635 0 0.7307511429 -3.3421058766 1.7098484407 0 -3.1674439908 1.19148562 0.4099590981 0 -3.2863676213 -0.1695556697 0.1291992352 0 -4.2102808794 2.0686848349 0.1256045425 0 -4.4556955485 -0.650441631 -0.4530980276 0 -5.3833055511 1.5870653022 -0.4481884005 0 -5.4954431738 0.2302691389 -0.7371003 0 3.7399067785 2.3175285001 -0.3817524057 0 4.1789293736 -2.1415803462 -0.2549959906 0 2.6818525772 -1.9442463115 -1.1986653398 0 5.8864938661 0.7522403824 1.1069771688 0 4.6313540776 1.8394112074 1.7653269473 0 6.4320227855 1.1830353569 -1.3135526943 0 5.3603400875 2.2318530093 -2.2634038034 0 6.153006637 2.8653156104 -0.8111906583 0 2.0746793213 0.5150167345 2.3633493456 0 -1.1011114962 1.0683064608 -1.372010252 0 -0.2351419337 1.3263605837 2.8158693042 0 3.6768209163 -2.5112377089 2.4719962289 0 -0.2566197001 -3.7480467669 1.8684974738 0 -2.4732431012 -0.8470767028 0.3576052012 0 -4.0936360058 3.1195319716 0.3591895118 0 -4.5600827971 -1.7039397786 -0.6781834981 0 -6.2005061167 2.2597059738 -0.6741585211 Gaussian 16 18-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_RS/gas/CONF2/o #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_RS CONF2 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 2755.2507393403 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 -0.0529871838 0.000000 8.319713 0.000000 3.049612 10.941593 0.000000 4.589115 11.304847 2.256079 0.000000 5.099161 5.907244 6.475133 6.322377 0.000000 4.279260 9.850123 3.669271 2.934266 6.123558 0.000000 4.210792 8.677725 4.537985 4.076876 5.581860 1.360079 0.000000 6.176679 10.038714 5.639916 4.230586 6.480097 2.193846 2.264560 0.000000 3.190913 10.295746 1.406692 1.430664 5.716261 2.469599 3.374376 4.295882 0.000000 4.085028 11.688328 1.436118 2.353795 6.731298 4.690873 5.635871 6.397953 2.266403 0.000000 3.459929 10.296275 2.378069 2.398967 6.405366 1.450615 2.448213 3.605955 1.536629 3.575298 0.000000 5.073676 12.162963 2.313575 1.435994 6.934918 4.323576 5.443359 5.645302 2.318488 1.539812 3.534381 0.000000 2.773542 8.978693 2.459438 2.432392 4.185820 2.917543 3.276269 4.374301 1.534278 3.028760 2.545533 3.214355 0.000000 4.943657 12.879481 2.409058 3.635864 8.084233 5.903468 6.898279 7.704981 3.588074 1.513318 4.636876 2.585403 4.473506 0.000000 1.761406 7.933487 3.061159 3.754975 3.676234 3.675651 3.603310 5.202462 2.585659 3.791148 3.253316 4.389939 1.401555 5.050617 0.000000 4.042546 8.940741 3.608902 2.736555 3.637033 3.378631 3.655593 4.126645 2.531286 3.796830 3.492130 3.530234 1.398212 5.306154 2.389097 0.000000 2.681459 6.762332 4.404881 4.863009 2.421392 4.618361 4.234620 5.739807 3.862770 4.952817 4.494919 5.481790 2.438390 6.220171 1.389849 2.771510 0.000000 4.537992 7.927920 4.809915 4.121037 2.366384 4.375917 4.270128 4.764378 3.827663 4.964789 4.669154 4.819170 2.440060 6.439437 2.778827 1.388943 2.415668 0.000000 3.990247 6.756449 5.123933 5.001220 1.377360 4.898817 4.516590 5.527797 4.340249 5.446867 5.069602 5.655858 2.809468 6.833402 2.401516 2.395015 1.392782 1.389641 0.000000 5.527147 10.574089 4.508786 3.084290 6.616409 1.352163 2.214406 1.320601 3.230083 5.260430 2.530841 4.496681 3.682685 6.492601 4.681546 3.687231 5.497047 4.661736 5.472309 0.000000 5.434100 8.845115 5.581242 4.650540 5.822153 2.091455 1.322150 1.362612 4.286556 6.524993 3.483972 6.073504 4.099941 7.853081 4.578688 4.050903 4.986442 4.489591 4.926395 2.096092 0.000000 5.398039 4.526987 7.285895 7.323708 1.382785 6.666378 5.878579 6.994514 6.549234 7.728386 7.010782 8.035616 5.052387 9.043887 4.280031 4.717612 2.931886 3.547088 2.389977 7.264730 6.118749 0.000000 5.250607 4.024558 7.324254 7.369938 2.434458 6.158245 5.156558 6.408041 6.496302 7.998317 6.646787 8.272687 5.122466 9.330403 4.319555 4.945271 3.164384 3.979971 2.923599 6.806001 5.357310 1.394777 0.000000 6.373448 4.022856 8.397457 8.555859 2.363493 8.037690 7.249775 8.376352 7.776575 8.752442 8.312707 9.152782 6.265579 9.993413 5.408126 5.938673 4.019940 4.719172 3.562382 8.649882 7.496685 1.392065 2.421435 0.000000 6.117563 2.728698 8.465884 8.641410 3.690389 7.187342 6.056853 7.388459 7.691259 9.227668 7.695326 9.571687 6.381781 10.508951 5.469961 6.304529 4.355838 5.371564 4.286872 7.877085 6.230780 2.407728 1.391995 2.790837 0.000000 7.111251 2.728926 9.414462 9.675288 3.645549 8.853319 7.917788 9.148425 8.803013 9.892756 9.176388 10.344822 7.334608 11.106673 6.369642 7.112387 5.016937 5.941180 4.748206 9.516844 8.144663 2.408930 2.795754 1.391827 2.422173 0.000000 6.986634 1.759459 9.433529 9.701971 4.148037 8.469782 7.390074 8.703655 8.754053 10.094659 8.892386 10.521153 7.372762 11.330473 6.383934 7.256597 5.142649 6.200503 5.026422 9.165537 7.583859 2.767537 2.406315 2.403263 1.391899 1.391740 0.000000 3.909620 11.100432 2.067066 2.892650 6.001650 5.113201 5.875422 6.720848 2.668384 1.097546 4.130429 2.173841 2.838650 2.159798 3.413155 3.472829 4.368879 4.426591 4.804788 5.714236 6.742498 7.043172 7.470957 7.970246 8.716756 9.152650 9.474947 0.000000 4.280301 11.354782 2.607471 2.556489 7.453260 2.091650 3.257958 4.020253 2.138813 3.695197 1.090030 3.519390 3.465790 4.501048 4.253526 4.346699 5.541449 5.610935 6.105528 2.803599 4.146301 8.094486 7.730921 9.394149 8.764673 10.265304 9.972541 4.482461 0.000000 2.784780 9.783644 2.622346 3.340385 6.400571 2.061286 2.518838 4.227316 2.164091 4.007995 1.086937 4.322063 2.841146 4.943272 3.058411 3.997454 4.285623 5.002859 5.108938 3.351803 3.770976 6.828965 6.366506 8.084480 7.292078 8.836297 8.474062 4.466492 1.780644 0.000000 5.864191 13.163783 2.889200 2.061421 8.005719 4.773481 6.017445 6.045254 3.050035 2.195849 3.952233 1.093845 4.185844 2.667711 5.355567 4.529539 6.511656 5.848309 6.716473 4.819982 6.611264 9.091345 9.270768 10.229417 10.552831 11.407184 11.542165 3.045370 3.625596 4.780874 0.000000 5.666307 12.249808 3.204031 2.080166 6.730920 4.965540 5.996956 5.995325 3.059371 2.203240 4.382145 1.093334 3.536282 3.200709 4.729087 3.468422 5.615638 4.600378 5.559844 4.981154 6.485823 7.942171 8.330857 8.995319 9.679631 10.259471 10.554786 2.373441 4.487169 5.186701 1.786264 0.000000 5.391484 13.496015 2.653738 3.736370 8.829447 5.839557 6.937653 7.653245 3.787606 2.152079 4.540218 2.821518 4.954182 1.092627 5.616692 5.830101 6.885727 7.068634 7.524752 6.375395 7.881774 9.752965 9.917568 10.775629 11.074495 11.853863 11.979337 3.066401 4.153317 4.884349 2.518363 3.626670 0.000000 4.610661 12.630917 2.685570 4.400039 8.139514 6.341778 7.199482 8.279442 4.026975 2.152165 4.997889 3.516763 4.747942 1.091435 5.025259 5.732032 6.150912 6.754964 6.933398 7.103879 8.263706 8.997352 9.287458 9.865636 10.389388 10.914975 11.143786 2.484704 4.955437 5.074226 3.718274 4.112919 1.775032 0.000000 5.842283 13.536778 3.358776 4.173770 8.496587 6.724849 7.747424 8.376602 4.380691 2.151462 5.549191 2.875414 5.138023 1.093451 5.779030 5.765401 6.838069 6.835770 7.312519 7.181150 8.619082 9.547969 9.959747 10.435992 11.181831 11.612588 11.943004 2.511481 5.410669 5.943983 2.866267 3.163281 1.777719 1.771586 0.000000 4.903523 9.867425 3.832984 2.308565 4.505260 3.403810 3.949518 3.850582 2.686474 3.831294 3.624660 3.129876 2.132879 5.317372 3.366334 1.081428 3.852794 2.141437 3.375971 3.338141 4.136496 5.634998 5.848153 6.849972 7.206696 8.042112 8.185391 3.682067 4.282652 4.370879 4.020532 2.940789 5.740409 5.928738 5.677531 0.000000 2.784659 6.048046 5.100957 5.838974 2.680308 5.415491 4.883590 6.580078 4.730587 5.710805 5.239493 6.407234 3.413827 6.850312 2.147180 3.852777 1.081280 3.396973 2.153756 6.390421 5.683776 2.731358 2.925966 3.593124 3.879656 4.411320 4.518359 5.096727 6.279325 4.839043 7.421045 6.580171 7.534235 6.625615 7.494397 4.934034 0.000000 5.619550 8.166820 5.725188 4.732305 2.574595 5.052135 4.940021 5.014806 4.690747 5.742936 5.512227 5.394886 3.423713 7.215036 3.861047 2.161242 3.391125 1.082362 2.140307 5.084574 4.893957 3.795391 4.331967 4.856985 5.692712 6.101281 6.441722 5.196942 6.398504 5.943250 6.381563 5.004962 7.843708 7.611068 7.505491 2.489644 4.284254 0.000000 6.074479 11.554388 4.494225 2.757906 7.272345 2.135177 3.238864 2.150763 3.335556 5.039240 2.855997 4.040058 4.063237 6.171655 5.238933 4.018444 6.150382 5.132610 6.090774 1.078229 3.154447 8.050225 7.710912 9.417410 8.840620 10.363853 10.096761 5.609353 2.797364 3.845152 4.170878 4.509840 5.963990 6.910511 6.768910 3.425913 7.100575 5.490798 0.000000 5.990697 8.222163 6.518677 5.661902 5.820341 3.132154 2.100625 2.153095 5.240216 7.472325 4.470430 7.069616 4.853104 8.825224 5.131845 4.706500 5.290298 4.861407 5.140996 3.137152 1.079286 5.916013 5.001013 7.245928 5.711147 7.753281 7.075409 7.604410 5.173399 4.614738 7.653126 7.424461 8.898256 9.185970 9.591694 4.884009 5.866116 5.162130 4.167237 0.000000 4.782723 4.879478 6.654867 6.578082 2.693047 5.142979 4.100030 5.360526 5.720296 7.417952 5.733853 7.593700 4.444375 8.785207 3.790486 4.302056 2.887456 3.531863 2.703111 5.776512 4.280106 2.154157 1.082763 3.401880 2.150819 3.878507 3.390095 7.011748 6.804588 5.495523 8.544272 7.724908 9.285359 8.815584 9.463621 5.153824 2.922842 3.971900 6.712925 3.951182 0.000000 6.771320 4.888238 8.597722 8.742809 2.559727 8.572625 7.914333 8.947440 8.052675 8.781577 8.762942 9.193047 6.527405 9.978068 5.741640 6.119423 4.370674 4.867031 3.809768 9.143238 8.176292 2.139573 3.394507 1.082796 3.873448 2.159528 3.393340 7.909273 9.823027 8.600931 10.284272 8.929803 10.832247 9.851073 10.316400 6.989154 4.019923 4.913117 9.825962 8.010265 4.284817 0.000000 6.362268 2.863739 8.744286 8.921511 4.579031 7.138658 5.901656 7.270780 7.935791 9.634126 7.727875 9.950925 6.753032 10.904569 5.871026 6.766365 4.932303 5.973433 4.983945 7.837532 6.031518 3.392195 2.151407 3.873130 1.082321 3.400192 2.149310 9.227671 8.760191 7.264591 10.878905 10.149315 11.382649 10.789726 11.647578 7.628549 4.486784 6.332159 8.855617 5.402199 2.482332 4.955764 0.000000 7.981967 2.864530 10.317652 10.635134 4.514772 9.913155 8.992988 10.218317 9.768349 10.737391 10.195220 11.236437 8.290028 11.905068 7.300894 8.060289 5.939559 6.862253 5.675569 10.579851 9.225297 3.393504 3.878002 2.153394 3.400322 1.082278 2.149346 9.944881 11.281831 9.840966 12.310177 11.111118 12.694441 11.669603 12.369107 8.986050 5.283016 6.974023 11.411476 8.825417 4.960758 2.499202 4.289696 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3066872 0.0826673 0.0756215 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= 1.24D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 9.27D-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= 722 722 722 722 722 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94381355418 -2044.94381355 1 2.038245016625e+03 -1.031844301114e+04 3.480056428801e+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 4.5463 272.72 0.0107 0.000 101 109 0.10432 104 107 -0.10849 105 106 0.67211 -2044.77674150 2 Singlet-A 4.8243 257.00 0.3023 0.000 105 107 0.68464 3 Singlet-A 4.9218 251.91 0.0231 0.000 101 107 0.17848 101 109 -0.11191 104 106 0.19624 104 107 -0.18553 105 108 0.57828 4 Singlet-A 5.2070 238.11 0.0469 0.000 102 106 -0.14817 103 106 0.12216 103 107 0.11063 104 106 0.49385 104 107 -0.18068 105 108 -0.32600 105 109 0.14734 5 Singlet-A 5.3632 231.18 0.0349 0.000 102 107 0.16731 103 107 -0.16697 104 106 -0.14285 104 107 -0.17375 105 109 0.59497 6 Singlet-A 5.4624 226.98 0.0221 0.000 102 106 0.14259 102 107 0.12960 102 108 0.16492 104 106 0.33779 104 107 0.40822 104 108 -0.28875 105 106 0.12063 105 109 0.12014 7 Singlet-A 5.5724 222.50 0.0260 0.000 102 106 0.57594 103 106 0.23121 103 108 0.15866 104 108 0.23028 8 Singlet-A 5.6167 220.74 0.0667 0.000 101 106 0.10927 102 108 0.14760 103 106 0.49644 103 107 -0.27147 104 107 -0.14193 104 108 -0.23656 105 109 -0.13110 9 Singlet-A 5.6354 220.01 0.0044 0.000 105 110 -0.12200 105 111 0.37805 105 112 0.51569 105 115 0.13952 10 Singlet-A 5.6462 219.59 0.0373 0.000 102 106 -0.14288 102 107 0.32017 103 106 0.28908 103 107 0.38241 103 109 0.10760 104 106 -0.10848 104 107 0.20194 104 108 0.17777 PT70778.600S Sun Jul 18 18:07:10 2021 GINC-CIBELES2-308 PAULAPLA 18-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9438136 RMSD=4.101e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.275004367 0.1032964136 -2.4569771144 0 -6.9721443666 -0.3806937122 -1.4731538183 0 3.9340880117 0.3498054739 -0.9843469739 0 3.9999864598 -0.0693738295 1.2314684523 0 -2.059761766 1.7241114731 1.0435558972 0 2.3871293522 -2.476919282 0.770673675 0 1.0997435091 -2.8498015709 0.53956567 0 1.6878599026 -3.3030665907 2.6789356646 0 3.2088689741 -0.2607655084 0.0549046601 0 4.5092548575 1.5354112101 -0.4134205686 0 3.1548549062 -1.7686542527 -0.2359250103 0 4.8443755715 1.0720161466 1.0162574948 0 1.8095540472 0.3359325325 0.2546036279 0 5.6871975191 1.9801514279 -1.2529380481 0 0.8828515818 0.4942470143 -0.7848750976 0 1.3794314271 0.6531895669 1.546632978 0 -0.4074631927 0.9544494369 -0.550392434 0 0.0909049434 1.1005546916 1.8087885759 0 -0.8028751378 1.2408760216 0.7540043974 0 2.7108043254 -2.7474467725 2.0553501635 0 0.7307511429 -3.3421058766 1.7098484407 0 -3.1674439908 1.19148562 0.4099590981 0 -3.2863676213 -0.1695556697 0.1291992352 0 -4.2102808794 2.0686848349 0.1256045425 0 -4.4556955485 -0.650441631 -0.4530980276 0 -5.3833055511 1.5870653022 -0.4481884005 0 -5.4954431738 0.2302691389 -0.7371003 0 3.7399067785 2.3175285001 -0.3817524057 0 4.1789293736 -2.1415803462 -0.2549959906 0 2.6818525772 -1.9442463115 -1.1986653398 0 5.8864938661 0.7522403824 1.1069771688 0 4.6313540776 1.8394112074 1.7653269473 0 6.4320227855 1.1830353569 -1.3135526943 0 5.3603400875 2.2318530093 -2.2634038034 0 6.153006637 2.8653156104 -0.8111906583 0 2.0746793213 0.5150167345 2.3633493456 0 -1.1011114962 1.0683064608 -1.372010252 0 -0.2351419337 1.3263605837 2.8158693042 0 3.6768209163 -2.5112377089 2.4719962289 0 -0.2566197001 -3.7480467669 1.8684974738 0 -2.4732431012 -0.8470767028 0.3576052012 0 -4.0936360058 3.1195319716 0.3591895118 0 -4.5600827971 -1.7039397786 -0.6781834981 0 -6.2005061167 2.2597059738 -0.6741585211 Gaussian 16 18-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_RS/gas/CONF2/o #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_RS CONF2 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 2755.2507393403 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 -0.0529871838 0.000000 8.319713 0.000000 3.049612 10.941593 0.000000 4.589115 11.304847 2.256079 0.000000 5.099161 5.907244 6.475133 6.322377 0.000000 4.279260 9.850123 3.669271 2.934266 6.123558 0.000000 4.210792 8.677725 4.537985 4.076876 5.581860 1.360079 0.000000 6.176679 10.038714 5.639916 4.230586 6.480097 2.193846 2.264560 0.000000 3.190913 10.295746 1.406692 1.430664 5.716261 2.469599 3.374376 4.295882 0.000000 4.085028 11.688328 1.436118 2.353795 6.731298 4.690873 5.635871 6.397953 2.266403 0.000000 3.459929 10.296275 2.378069 2.398967 6.405366 1.450615 2.448213 3.605955 1.536629 3.575298 0.000000 5.073676 12.162963 2.313575 1.435994 6.934918 4.323576 5.443359 5.645302 2.318488 1.539812 3.534381 0.000000 2.773542 8.978693 2.459438 2.432392 4.185820 2.917543 3.276269 4.374301 1.534278 3.028760 2.545533 3.214355 0.000000 4.943657 12.879481 2.409058 3.635864 8.084233 5.903468 6.898279 7.704981 3.588074 1.513318 4.636876 2.585403 4.473506 0.000000 1.761406 7.933487 3.061159 3.754975 3.676234 3.675651 3.603310 5.202462 2.585659 3.791148 3.253316 4.389939 1.401555 5.050617 0.000000 4.042546 8.940741 3.608902 2.736555 3.637033 3.378631 3.655593 4.126645 2.531286 3.796830 3.492130 3.530234 1.398212 5.306154 2.389097 0.000000 2.681459 6.762332 4.404881 4.863009 2.421392 4.618361 4.234620 5.739807 3.862770 4.952817 4.494919 5.481790 2.438390 6.220171 1.389849 2.771510 0.000000 4.537992 7.927920 4.809915 4.121037 2.366384 4.375917 4.270128 4.764378 3.827663 4.964789 4.669154 4.819170 2.440060 6.439437 2.778827 1.388943 2.415668 0.000000 3.990247 6.756449 5.123933 5.001220 1.377360 4.898817 4.516590 5.527797 4.340249 5.446867 5.069602 5.655858 2.809468 6.833402 2.401516 2.395015 1.392782 1.389641 0.000000 5.527147 10.574089 4.508786 3.084290 6.616409 1.352163 2.214406 1.320601 3.230083 5.260430 2.530841 4.496681 3.682685 6.492601 4.681546 3.687231 5.497047 4.661736 5.472309 0.000000 5.434100 8.845115 5.581242 4.650540 5.822153 2.091455 1.322150 1.362612 4.286556 6.524993 3.483972 6.073504 4.099941 7.853081 4.578688 4.050903 4.986442 4.489591 4.926395 2.096092 0.000000 5.398039 4.526987 7.285895 7.323708 1.382785 6.666378 5.878579 6.994514 6.549234 7.728386 7.010782 8.035616 5.052387 9.043887 4.280031 4.717612 2.931886 3.547088 2.389977 7.264730 6.118749 0.000000 5.250607 4.024558 7.324254 7.369938 2.434458 6.158245 5.156558 6.408041 6.496302 7.998317 6.646787 8.272687 5.122466 9.330403 4.319555 4.945271 3.164384 3.979971 2.923599 6.806001 5.357310 1.394777 0.000000 6.373448 4.022856 8.397457 8.555859 2.363493 8.037690 7.249775 8.376352 7.776575 8.752442 8.312707 9.152782 6.265579 9.993413 5.408126 5.938673 4.019940 4.719172 3.562382 8.649882 7.496685 1.392065 2.421435 0.000000 6.117563 2.728698 8.465884 8.641410 3.690389 7.187342 6.056853 7.388459 7.691259 9.227668 7.695326 9.571687 6.381781 10.508951 5.469961 6.304529 4.355838 5.371564 4.286872 7.877085 6.230780 2.407728 1.391995 2.790837 0.000000 7.111251 2.728926 9.414462 9.675288 3.645549 8.853319 7.917788 9.148425 8.803013 9.892756 9.176388 10.344822 7.334608 11.106673 6.369642 7.112387 5.016937 5.941180 4.748206 9.516844 8.144663 2.408930 2.795754 1.391827 2.422173 0.000000 6.986634 1.759459 9.433529 9.701971 4.148037 8.469782 7.390074 8.703655 8.754053 10.094659 8.892386 10.521153 7.372762 11.330473 6.383934 7.256597 5.142649 6.200503 5.026422 9.165537 7.583859 2.767537 2.406315 2.403263 1.391899 1.391740 0.000000 3.909620 11.100432 2.067066 2.892650 6.001650 5.113201 5.875422 6.720848 2.668384 1.097546 4.130429 2.173841 2.838650 2.159798 3.413155 3.472829 4.368879 4.426591 4.804788 5.714236 6.742498 7.043172 7.470957 7.970246 8.716756 9.152650 9.474947 0.000000 4.280301 11.354782 2.607471 2.556489 7.453260 2.091650 3.257958 4.020253 2.138813 3.695197 1.090030 3.519390 3.465790 4.501048 4.253526 4.346699 5.541449 5.610935 6.105528 2.803599 4.146301 8.094486 7.730921 9.394149 8.764673 10.265304 9.972541 4.482461 0.000000 2.784780 9.783644 2.622346 3.340385 6.400571 2.061286 2.518838 4.227316 2.164091 4.007995 1.086937 4.322063 2.841146 4.943272 3.058411 3.997454 4.285623 5.002859 5.108938 3.351803 3.770976 6.828965 6.366506 8.084480 7.292078 8.836297 8.474062 4.466492 1.780644 0.000000 5.864191 13.163783 2.889200 2.061421 8.005719 4.773481 6.017445 6.045254 3.050035 2.195849 3.952233 1.093845 4.185844 2.667711 5.355567 4.529539 6.511656 5.848309 6.716473 4.819982 6.611264 9.091345 9.270768 10.229417 10.552831 11.407184 11.542165 3.045370 3.625596 4.780874 0.000000 5.666307 12.249808 3.204031 2.080166 6.730920 4.965540 5.996956 5.995325 3.059371 2.203240 4.382145 1.093334 3.536282 3.200709 4.729087 3.468422 5.615638 4.600378 5.559844 4.981154 6.485823 7.942171 8.330857 8.995319 9.679631 10.259471 10.554786 2.373441 4.487169 5.186701 1.786264 0.000000 5.391484 13.496015 2.653738 3.736370 8.829447 5.839557 6.937653 7.653245 3.787606 2.152079 4.540218 2.821518 4.954182 1.092627 5.616692 5.830101 6.885727 7.068634 7.524752 6.375395 7.881774 9.752965 9.917568 10.775629 11.074495 11.853863 11.979337 3.066401 4.153317 4.884349 2.518363 3.626670 0.000000 4.610661 12.630917 2.685570 4.400039 8.139514 6.341778 7.199482 8.279442 4.026975 2.152165 4.997889 3.516763 4.747942 1.091435 5.025259 5.732032 6.150912 6.754964 6.933398 7.103879 8.263706 8.997352 9.287458 9.865636 10.389388 10.914975 11.143786 2.484704 4.955437 5.074226 3.718274 4.112919 1.775032 0.000000 5.842283 13.536778 3.358776 4.173770 8.496587 6.724849 7.747424 8.376602 4.380691 2.151462 5.549191 2.875414 5.138023 1.093451 5.779030 5.765401 6.838069 6.835770 7.312519 7.181150 8.619082 9.547969 9.959747 10.435992 11.181831 11.612588 11.943004 2.511481 5.410669 5.943983 2.866267 3.163281 1.777719 1.771586 0.000000 4.903523 9.867425 3.832984 2.308565 4.505260 3.403810 3.949518 3.850582 2.686474 3.831294 3.624660 3.129876 2.132879 5.317372 3.366334 1.081428 3.852794 2.141437 3.375971 3.338141 4.136496 5.634998 5.848153 6.849972 7.206696 8.042112 8.185391 3.682067 4.282652 4.370879 4.020532 2.940789 5.740409 5.928738 5.677531 0.000000 2.784659 6.048046 5.100957 5.838974 2.680308 5.415491 4.883590 6.580078 4.730587 5.710805 5.239493 6.407234 3.413827 6.850312 2.147180 3.852777 1.081280 3.396973 2.153756 6.390421 5.683776 2.731358 2.925966 3.593124 3.879656 4.411320 4.518359 5.096727 6.279325 4.839043 7.421045 6.580171 7.534235 6.625615 7.494397 4.934034 0.000000 5.619550 8.166820 5.725188 4.732305 2.574595 5.052135 4.940021 5.014806 4.690747 5.742936 5.512227 5.394886 3.423713 7.215036 3.861047 2.161242 3.391125 1.082362 2.140307 5.084574 4.893957 3.795391 4.331967 4.856985 5.692712 6.101281 6.441722 5.196942 6.398504 5.943250 6.381563 5.004962 7.843708 7.611068 7.505491 2.489644 4.284254 0.000000 6.074479 11.554388 4.494225 2.757906 7.272345 2.135177 3.238864 2.150763 3.335556 5.039240 2.855997 4.040058 4.063237 6.171655 5.238933 4.018444 6.150382 5.132610 6.090774 1.078229 3.154447 8.050225 7.710912 9.417410 8.840620 10.363853 10.096761 5.609353 2.797364 3.845152 4.170878 4.509840 5.963990 6.910511 6.768910 3.425913 7.100575 5.490798 0.000000 5.990697 8.222163 6.518677 5.661902 5.820341 3.132154 2.100625 2.153095 5.240216 7.472325 4.470430 7.069616 4.853104 8.825224 5.131845 4.706500 5.290298 4.861407 5.140996 3.137152 1.079286 5.916013 5.001013 7.245928 5.711147 7.753281 7.075409 7.604410 5.173399 4.614738 7.653126 7.424461 8.898256 9.185970 9.591694 4.884009 5.866116 5.162130 4.167237 0.000000 4.782723 4.879478 6.654867 6.578082 2.693047 5.142979 4.100030 5.360526 5.720296 7.417952 5.733853 7.593700 4.444375 8.785207 3.790486 4.302056 2.887456 3.531863 2.703111 5.776512 4.280106 2.154157 1.082763 3.401880 2.150819 3.878507 3.390095 7.011748 6.804588 5.495523 8.544272 7.724908 9.285359 8.815584 9.463621 5.153824 2.922842 3.971900 6.712925 3.951182 0.000000 6.771320 4.888238 8.597722 8.742809 2.559727 8.572625 7.914333 8.947440 8.052675 8.781577 8.762942 9.193047 6.527405 9.978068 5.741640 6.119423 4.370674 4.867031 3.809768 9.143238 8.176292 2.139573 3.394507 1.082796 3.873448 2.159528 3.393340 7.909273 9.823027 8.600931 10.284272 8.929803 10.832247 9.851073 10.316400 6.989154 4.019923 4.913117 9.825962 8.010265 4.284817 0.000000 6.362268 2.863739 8.744286 8.921511 4.579031 7.138658 5.901656 7.270780 7.935791 9.634126 7.727875 9.950925 6.753032 10.904569 5.871026 6.766365 4.932303 5.973433 4.983945 7.837532 6.031518 3.392195 2.151407 3.873130 1.082321 3.400192 2.149310 9.227671 8.760191 7.264591 10.878905 10.149315 11.382649 10.789726 11.647578 7.628549 4.486784 6.332159 8.855617 5.402199 2.482332 4.955764 0.000000 7.981967 2.864530 10.317652 10.635134 4.514772 9.913155 8.992988 10.218317 9.768349 10.737391 10.195220 11.236437 8.290028 11.905068 7.300894 8.060289 5.939559 6.862253 5.675569 10.579851 9.225297 3.393504 3.878002 2.153394 3.400322 1.082278 2.149346 9.944881 11.281831 9.840966 12.310177 11.111118 12.694441 11.669603 12.369107 8.986050 5.283016 6.974023 11.411476 8.825417 4.960758 2.499202 4.289696 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3066872 0.0826673 0.0756215 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= 1216 1.00D-06 EigRej= 9.02D-07 NBFU= 1216 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1338 1338 1338 1338 1338 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.94857648759 -2045.03375770589 -0.085181218296 -2045.03348436109 0.000273344793 -2045.03434087419 -0.000856513097 -2045.03439001630 -0.000049142105 -2045.03440505137 -0.000015035071 -2045.03440661738 -0.000001566013 -2045.03440671316 -0.000000095780 -2045.03440672899 -0.000000015826 -2045.03440673043 -0.000000001446 -2045.03440673034 0.000000000087 -2045.03440673036 -0.000000000015 -2045.03440673 12 2.037826949345e+03 -1.031859238992e+04 3.480533281686e+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. PT59564.400S Sun Jul 18 19:09:14 2021 GINC-CIBELES2-308 PAULAPLA 18-Jul-2021 0 Single Point difenoconazole_RS CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0344067 RMSD=5.934e-09 Dipole=1.5453154,1.384002,-0.0044649 Quadrupole=8.9077376,-0.4329924,-8.4747451,3.020373,-1.3310599,5.05958 PG=C01 [X(C19H17Cl2N3O3)] 0 1.275004367 0.1032964136 -2.4569771144 0 -6.9721443666 -0.3806937122 -1.4731538183 0 3.9340880117 0.3498054739 -0.9843469739 0 3.9999864598 -0.0693738295 1.2314684523 0 -2.059761766 1.7241114731 1.0435558972 0 2.3871293522 -2.476919282 0.770673675 0 1.0997435091 -2.8498015709 0.53956567 0 1.6878599026 -3.3030665907 2.6789356646 0 3.2088689741 -0.2607655084 0.0549046601 0 4.5092548575 1.5354112101 -0.4134205686 0 3.1548549062 -1.7686542527 -0.2359250103 0 4.8443755715 1.0720161466 1.0162574948 0 1.8095540472 0.3359325325 0.2546036279 0 5.6871975191 1.9801514279 -1.2529380481 0 0.8828515818 0.4942470143 -0.7848750976 0 1.3794314271 0.6531895669 1.546632978 0 -0.4074631927 0.9544494369 -0.550392434 0 0.0909049434 1.1005546916 1.8087885759 0 -0.8028751378 1.2408760216 0.7540043974 0 2.7108043254 -2.7474467725 2.0553501635 0 0.7307511429 -3.3421058766 1.7098484407 0 -3.1674439908 1.19148562 0.4099590981 0 -3.2863676213 -0.1695556697 0.1291992352 0 -4.2102808794 2.0686848349 0.1256045425 0 -4.4556955485 -0.650441631 -0.4530980276 0 -5.3833055511 1.5870653022 -0.4481884005 0 -5.4954431738 0.2302691389 -0.7371003 0 3.7399067785 2.3175285001 -0.3817524057 0 4.1789293736 -2.1415803462 -0.2549959906 0 2.6818525772 -1.9442463115 -1.1986653398 0 5.8864938661 0.7522403824 1.1069771688 0 4.6313540776 1.8394112074 1.7653269473 0 6.4320227855 1.1830353569 -1.3135526943 0 5.3603400875 2.2318530093 -2.2634038034 0 6.153006637 2.8653156104 -0.8111906583 0 2.0746793213 0.5150167345 2.3633493456 0 -1.1011114962 1.0683064608 -1.372010252 0 -0.2351419337 1.3263605837 2.8158693042 0 3.6768209163 -2.5112377089 2.4719962289 0 -0.2566197001 -3.7480467669 1.8684974738 0 -2.4732431012 -0.8470767028 0.3576052012 0 -4.0936360058 3.1195319716 0.3591895118 0 -4.5600827971 -1.7039397786 -0.6781834981 0 -6.2005061167 2.2597059738 -0.6741585211