Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization etaconazole_RS CONF7 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615323/Gau-7423.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615323/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF7/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF7 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 -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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7313 1.7281 1.3939 1.4254 1.4007 1.4218 1.3362 1.441 1.3342 1.3061 1.3103 1.3465 1.5335 1.5288 1.529 1.5125 1.0977 1.094 1.0909 1.0869 1.09 1.3925 1.3918 1.5218 1.0924 1.0935 1.0914 1.0894 1.0911 1.3865 1.384 1.0808 1.3834 1.0809 1.3828 1.0807 1.0778 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.8931 108.778 121.4852 109.658 128.1027 102.328 101.944 105.9808 108.2914 110.6651 108.5338 112.1733 110.9943 102.0332 110.0169 109.7568 114.9994 110.2251 109.5396 104.6523 108.8516 110.3911 112.1022 112.2037 108.56 111.3092 107.858 109.4968 110.7545 109.3167 108.0343 123.3674 119.383 117.1004 111.6177 109.1005 109.2497 109.5257 110.0246 107.2155 111.9868 110.6325 111.5785 107.1961 107.7114 107.5143 121.7547 116.2837 121.9436 122.2883 119.6297 118.0815 118.9219 120.3263 120.7505 118.7334 120.1564 121.1097 110.5425 123.1256 126.3211 119.1506 119.8436 121.0048 115.521 121.4536 123.0237 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -34.5034 -150.7925 87.3395 32.3903 154.9066 -84.4913 21.4869 137.6121 -99.3852 -1.2066 -121.2213 119.7176 171.5125 0.7004 -95.7045 25.9837 143.3135 73.2794 -165.0324 -47.7026 -0.8678 -179.7375 -170.9033 10.227 -0.3354 179.202 0.6064 179.4314 -0.16 -179.6893 -72.9878 167.0239 48.0996 172.3892 52.4009 -66.5234 48.6779 -71.3104 169.7653 -166.5023 18.0709 -48.373 136.2002 73.2313 -102.1955 -18.6887 99.1282 -138.4047 -137.7381 -19.9212 102.546 97.8543 -144.3289 -21.8617 -178.7396 60.0828 -56.8333 -64.2397 174.5827 57.6666 60.5275 -60.6501 -177.5662 1.842 -176.5572 177.3659 -1.0333 176.633 -3.1082 0.9228 -178.8184 62.2559 -178.2255 -58.5743 -176.814 -57.2954 62.3558 -59.2024 60.3162 179.9674 -177.9095 1.6943 0.5724 -179.8238 -0.3504 179.931 179.3947 -0.3239 179.6812 0.0449 0.0792 -179.5571 -179.7873 -0.1535 -0.0715 179.5623 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2054.7375336413 36 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= 568 RedAO= T EigKep= 1.94D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.99D-07 NBFU= 565 Berny optimization. local minimum Step number 20 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00350 0.00453 0.00543 0.00833 0.01137 0.01265 0.01511 0.01861 0.02192 0.02259 0.02276 0.02287 0.02307 0.02307 0.02313 0.02648 0.02655 0.03153 0.03786 0.03836 0.04057 0.04500 0.04580 0.04991 0.05076 0.05435 0.05547 0.05611 0.05629 0.05682 0.06656 0.08013 0.08248 0.09017 0.09383 0.10812 0.10978 0.11510 0.12136 0.12719 0.14903 0.15782 0.15894 0.15988 0.15999 0.16002 0.16005 0.16023 0.16026 0.16272 0.19287 0.20530 0.21408 0.22043 0.22408 0.23019 0.23765 0.24081 0.24498 0.24941 0.25001 0.26114 0.26736 0.29114 0.29572 0.30258 0.30656 0.32087 0.32906 0.33938 0.34339 0.34351 0.34479 0.34541 0.34671 0.34709 0.34772 0.34866 0.35039 0.35343 0.35862 0.35868 0.35921 0.36213 0.36296 0.37550 0.38797 0.40511 0.42191 0.43597 0.45476 0.45957 0.48013 0.48368 0.49158 0.51466 0.53507 0.53851 0.57609 0.60514 0.62878 -2.23282625e-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 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 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 3.33709 3.32981 2.66845 2.73889 2.69880 2.73298 2.57707 2.74906 2.54098 2.49524 2.50687 2.57564 2.91012 2.90498 2.87844 2.86364 2.07188 2.06756 2.05884 2.05283 2.05824 2.64542 2.64198 2.89318 2.06730 2.06889 2.06732 2.06467 2.06775 2.63124 2.62708 2.04349 2.62407 2.04328 2.62341 2.04459 2.03664 2.03865 1.86359 1.89501 2.12345 1.90995 2.23698 1.79142 1.79201 1.85425 1.87718 1.93747 1.89234 1.94133 1.95702 1.76091 1.91158 1.89700 2.02555 1.92569 1.93276 1.81220 1.90611 1.89451 1.94322 1.98054 1.92260 1.94959 1.88668 1.90809 1.92540 1.88365 1.91028 2.16496 2.07208 2.04446 1.95150 1.89129 1.89433 1.92087 1.92747 1.87637 1.94447 1.92949 1.93915 1.88094 1.88388 1.88357 2.13207 2.02134 2.12955 2.13425 2.07015 2.07878 2.06973 2.10254 2.11088 2.06787 2.10493 2.11038 1.92685 2.14299 2.21329 2.07489 2.08798 2.12030 2.00436 2.12492 2.15388 -0.51452 -2.53802 1.59832 0.65070 2.79531 -1.37421 0.14555 2.15879 -1.96481 0.25411 -1.82035 2.36632 2.99932 0.01586 -1.67344 0.44801 2.52616 1.27813 -2.88362 -0.80546 -0.01933 3.13345 -2.98961 0.16317 -0.00772 3.12615 0.01352 -3.13982 -0.00334 -3.13707 -1.21552 2.96876 0.88246 3.06942 0.97052 -1.11579 0.91927 -1.17964 3.01724 -2.94148 0.26446 -0.88072 2.32522 1.24159 -1.83565 -0.54033 1.50848 -2.59373 -2.60376 -0.55494 1.62603 1.46318 -2.77120 -0.59023 -3.12902 1.03407 -0.99860 -1.15045 3.01264 0.97997 1.06227 -1.05782 -3.09049 0.01670 -3.10132 3.09488 -0.02314 3.10095 -0.03710 0.01927 -3.11878 1.08673 -3.10541 -1.01454 -3.09353 -1.00249 1.08839 -1.02457 1.06648 -3.12584 -3.10633 0.02587 0.01310 -3.13788 -0.00544 3.14003 3.13259 -0.00513 3.13677 0.00179 0.00462 -3.13037 -3.14046 -0.00552 -0.00275 3.13218 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00006 0.00006 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00006 -0.00006 0.00003 0.00001 -0.00004 -0.00001 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00035 -0.00029 -0.00028 -0.00003 -0.00002 -0.00003 0.00060 0.00060 0.00057 -0.00060 -0.00062 -0.00060 0.00000 -0.00003 -0.00006 -0.00006 -0.00007 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00005 0.00000 0.00003 0.00001 -0.00014 -0.00015 -0.00013 -0.00011 -0.00013 -0.00011 -0.00013 -0.00014 -0.00012 0.00006 0.00011 0.00009 0.00013 0.00003 0.00008 0.00037 0.00034 0.00032 0.00035 0.00032 0.00029 0.00038 0.00035 0.00032 0.00007 0.00007 0.00007 0.00011 0.00011 0.00011 0.00008 0.00008 0.00008 0.00003 0.00006 -0.00001 0.00001 -0.00005 -0.00004 -0.00001 -0.00000 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00001 3.33709 3.32980 2.66843 2.73888 2.69878 2.73300 2.57707 2.74905 2.54100 2.49525 2.50687 2.57565 2.91013 2.90501 2.87849 2.86365 2.07187 2.06755 2.05884 2.05283 2.05824 2.64542 2.64198 2.89318 2.06731 2.06889 2.06732 2.06467 2.06775 2.63124 2.62708 2.04349 2.62408 2.04328 2.62342 2.04460 2.03664 2.03865 1.86356 1.89501 2.12347 1.90996 2.23696 1.79141 1.79202 1.85424 1.87721 1.93747 1.89228 1.94139 1.95699 1.76094 1.91158 1.89700 2.02554 1.92568 1.93275 1.81226 1.90605 1.89454 1.94323 1.98050 1.92259 1.94962 1.88668 1.90808 1.92537 1.88364 1.91028 2.16496 2.07207 2.04446 1.95150 1.89130 1.89432 1.92086 1.92748 1.87637 1.94447 1.92949 1.93915 1.88094 1.88387 1.88357 2.13208 2.02134 2.12954 2.13426 2.07014 2.07878 2.06975 2.10253 2.11087 2.06787 2.10493 2.11038 1.92683 2.14299 2.21330 2.07490 2.08798 2.12029 2.00437 2.12491 2.15388 -0.51488 -2.53831 1.59804 0.65067 2.79529 -1.37424 0.14615 2.15939 -1.96424 0.25350 -1.82097 2.36573 2.99933 0.01582 -1.67350 0.44794 2.52609 1.27812 -2.88363 -0.80548 -0.01928 3.13345 -2.98960 0.16313 -0.00772 3.12617 0.01348 -3.13981 -0.00331 -3.13706 -1.21566 2.96861 0.88233 3.06931 0.97039 -1.11589 0.91914 -1.17978 3.01712 -2.94142 0.26457 -0.88064 2.32535 1.24162 -1.83557 -0.53995 1.50883 -2.59342 -2.60341 -0.55462 1.62632 1.46356 -2.77084 -0.58990 -3.12895 1.03415 -0.99852 -1.15034 3.01275 0.98008 1.06235 -1.05774 -3.09041 0.01673 -3.10127 3.09487 -0.02313 3.10089 -0.03714 0.01925 -3.11878 1.08675 -3.10539 -1.01452 -3.09350 -1.00245 1.08842 -1.02454 1.06651 -3.12581 -3.10631 0.02589 0.01310 -3.13789 -0.00544 3.14003 3.13259 -0.00513 3.13677 0.00178 0.00461 -3.13037 -3.14045 -0.00552 -0.00275 3.13219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001267 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.204801e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7659 1.7621 1.4121 1.4494 1.4281 1.4462 1.3637 1.4547 1.3446 1.3204 1.3266 1.363 1.54 1.5372 1.5232 1.5154 1.0964 1.0941 1.0895 1.0863 1.0892 1.3999 1.3981 1.531 1.094 1.0948 1.094 1.0926 1.0942 1.3924 1.3902 1.0814 1.3886 1.0813 1.3882 1.082 1.0777 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.7757 108.5758 121.6648 109.432 128.1697 102.6408 102.6748 106.2405 107.5544 111.0087 108.4233 111.2303 112.1289 100.8927 109.5252 108.6902 116.0557 110.334 110.739 103.8315 109.2123 108.5475 111.3381 113.4767 110.1569 111.7031 108.0986 109.3254 110.317 107.9251 109.4511 124.043 118.7212 117.139 111.8127 108.3631 108.5371 110.0575 110.4361 107.5078 111.4098 110.5514 111.1051 107.7698 107.9382 107.9208 122.1588 115.8144 122.0141 122.2837 118.6107 119.1053 118.5869 120.4665 120.9444 118.48 120.6035 120.9161 110.4002 122.784 126.8123 118.8825 119.6324 121.4841 114.8415 121.7488 123.408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -29.4801 -145.418 91.5771 37.2824 160.1593 -78.7365 8.3394 123.6896 -112.5752 14.5592 -104.2986 135.5804 171.8484 0.9086 -95.8808 25.6688 144.7382 73.2313 -165.2191 -46.1497 -1.1076 179.5334 -171.2918 9.3492 -0.4423 179.1153 0.7749 -179.8982 -0.1913 -179.7406 -69.6441 170.0976 50.5612 175.8648 55.6065 -63.9299 52.67 -67.5883 172.8753 -168.5343 15.1526 -50.4618 133.2251 71.1379 -105.1752 -30.9585 86.4298 -148.6098 -149.1843 -31.796 93.1644 83.8339 -158.7778 -33.8174 -179.2797 59.2481 -57.2153 -65.9161 172.6118 56.1483 60.8635 -60.6086 -177.0721 0.9569 -177.6927 177.3236 -1.3259 177.6712 -2.1257 1.1039 -178.693 62.2652 -177.9269 -58.1287 -177.2461 -57.4382 62.36 -58.7033 61.1046 -179.0972 -177.9795 1.4825 0.7506 -179.7875 -0.3117 179.9104 179.4843 -0.2937 179.7238 0.1023 0.2645 -179.357 -179.935 -0.3163 -0.1577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0450671524 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326827 0.000000 4.507396 6.651336 0.000000 2.957187 6.756537 2.231636 0.000000 4.201899 6.339387 2.955909 3.655476 0.000000 4.073159 5.684226 4.043285 4.448038 1.336227 0.000000 6.031940 6.503756 4.231529 5.587190 2.173461 2.243794 0.000000 3.150904 6.046989 1.393912 1.400746 2.456444 3.306409 4.232698 0.000000 4.907300 7.012118 1.425404 2.336461 4.336201 5.345184 5.596403 2.264839 0.000000 4.160295 7.338232 2.297437 1.421809 4.666885 5.592591 6.359946 2.294740 1.528962 0.000000 3.445786 6.706905 2.374118 2.383139 1.440968 2.423457 3.569078 1.533518 3.562082 3.510062 0.000000 2.733918 4.520559 2.405047 2.432216 2.845079 3.131678 4.216550 1.528786 3.039174 3.220109 2.523639 0.000000 6.364006 8.326203 2.407330 3.598877 5.281445 6.434273 6.288530 3.570070 1.512468 2.565123 4.592022 4.477698 0.000000 7.139259 9.025439 3.760670 4.435621 6.698318 7.796603 7.754623 4.732085 2.509835 3.100331 5.898911 5.489995 1.521778 0.000000 1.731347 3.974759 3.710577 3.000349 3.602775 3.452825 5.038461 2.572554 4.188231 3.976645 3.245062 1.392512 5.685378 6.546208 0.000000 3.997070 3.976813 2.733803 3.596299 3.279081 3.483540 3.904592 2.522317 3.335360 4.033323 3.446387 1.391762 4.580634 5.597956 2.375257 0.000000 2.654427 2.688691 4.825663 4.342605 4.534558 4.069315 5.540418 3.849174 5.243662 5.178857 4.481457 2.429929 6.720256 7.503318 1.386515 2.760905 0.000000 4.495469 2.697587 4.111597 4.779514 4.277120 4.094795 4.517342 3.815272 4.582181 5.223469 4.630272 2.431120 5.802316 6.680861 2.766374 1.384004 2.407643 0.000000 5.424517 6.776546 3.120284 4.499742 1.334186 2.182893 1.310332 3.200214 4.530210 5.228951 2.495819 3.581090 5.188440 6.680143 4.576864 3.543537 5.373102 4.511362 0.000000 3.949374 1.728108 4.969435 5.064174 4.805272 4.345954 5.298619 4.319148 5.390535 5.692212 5.040026 2.792473 6.754807 7.548308 2.385659 2.380715 1.383374 1.382836 5.331324 0.000000 5.260995 5.798814 4.611866 5.479687 2.058341 1.306137 1.346526 4.196636 5.953396 6.472380 3.441775 3.910908 6.898499 8.311336 4.379391 3.806786 4.750563 4.219940 2.064075 4.667395 0.000000 4.988721 6.311700 2.072310 2.912827 4.770773 5.599113 5.825746 2.725477 1.097681 2.168650 4.175705 2.925691 2.145461 2.754318 4.006598 2.914261 4.832427 3.962463 4.934132 4.798995 6.121096 0.000000 4.877151 8.416159 2.902867 2.055109 5.188404 6.224498 6.932537 3.034781 2.189333 1.093968 3.934843 4.192707 2.636101 3.022246 4.931647 5.032273 6.190403 6.271862 5.710929 6.756409 7.124366 3.027725 0.000000 4.200974 7.186741 3.174872 2.071809 5.489250 6.270248 7.158656 3.037090 2.188230 1.090880 4.362238 3.554181 3.187311 3.278984 4.057449 4.328838 5.106975 5.329054 6.108846 5.649004 7.171876 2.352785 1.773835 0.000000 2.818206 6.749347 3.310194 2.595713 2.053818 2.522069 4.205296 2.171215 4.326122 3.941110 1.086853 2.867663 5.455154 6.652372 3.109205 4.003986 4.336557 5.024681 3.319362 5.145733 3.755304 4.889462 4.336825 4.655540 0.000000 4.305130 7.758008 2.535243 2.684373 2.076737 3.239619 3.981251 2.155354 3.652699 3.580881 1.089975 3.456466 4.375434 5.709079 4.263661 4.298425 5.539846 5.565622 2.759102 6.076460 4.110198 4.483044 3.708637 4.570694 1.761474 0.000000 6.942404 8.285485 2.653218 4.348560 5.335568 6.468468 5.960110 3.993266 2.135901 3.487731 4.929913 4.731956 1.092362 2.149480 6.042031 4.527863 6.960234 5.676544 4.982099 6.789081 6.726585 2.468447 3.683401 4.096282 5.899880 4.752553 0.000000 6.569799 9.047144 2.630677 3.667407 5.210012 6.462875 6.321100 3.721343 2.138644 2.793159 4.435487 4.907310 1.093491 2.156654 6.098396 5.185777 7.255007 6.495402 5.121941 7.410099 6.971857 3.047605 2.492879 3.613799 5.284577 3.968296 1.759555 0.000000 6.909912 9.322846 4.105673 4.215320 6.969862 8.051564 8.276294 4.828312 2.804359 2.811346 5.980780 5.664274 2.179549 1.091350 6.566460 6.008401 7.590590 7.107073 7.136328 7.816875 8.713618 3.160736 2.504553 2.832906 6.595294 5.763232 3.071444 2.515375 0.000000 8.177114 9.985690 4.561341 5.399853 7.436359 8.594986 8.353913 5.645034 3.456564 4.094971 6.695488 6.469732 2.161228 1.089388 7.580189 6.501846 8.539632 7.585337 7.283193 8.527721 9.032216 3.741161 3.852716 4.329805 7.498913 6.386506 2.474149 2.501264 1.755219 0.000000 7.218598 8.537509 4.092710 4.782328 7.036048 8.023204 7.981228 5.005062 2.769585 3.466384 6.326477 5.469468 2.174314 1.091104 6.466361 5.409399 7.259454 6.323802 7.015227 7.182869 8.489106 2.562696 3.667734 3.383453 7.064865 6.306675 2.521063 3.073815 1.762406 1.758607 0.000000 4.872762 4.816835 2.355423 3.866036 3.332564 3.814637 3.646154 2.705518 3.003084 4.061388 3.595530 2.142991 3.980746 5.092836 3.362117 1.080782 3.841465 2.119383 3.214456 3.351550 3.927026 2.635392 4.964187 4.497970 4.384294 4.241954 3.721393 4.601723 5.665307 5.887661 4.942485 0.000000 2.769348 2.837791 5.797058 5.029686 5.338570 4.731756 6.391281 4.716672 6.168350 5.923318 5.233848 3.405242 7.666250 8.380428 2.145770 3.841813 1.080932 3.388761 6.273590 2.147387 5.461798 5.773235 6.894387 5.753509 4.897064 6.289498 7.970783 8.175531 8.378192 9.438456 8.127241 4.922368 0.000000 5.575960 2.859310 4.711381 5.687676 4.942260 4.768505 4.743401 4.663294 5.140787 5.988415 5.455654 3.403968 6.183986 7.028119 3.846988 2.141515 3.390988 1.080686 4.914576 2.150436 4.619419 4.435128 7.019683 6.097964 5.950705 6.325391 5.881356 6.940321 7.580995 7.849194 6.585466 2.435732 4.287643 0.000000 6.017907 7.511275 2.854985 4.548610 2.124483 3.209298 2.133473 3.352704 4.188375 5.032002 2.827621 4.027460 4.551883 6.070226 5.194195 3.951065 6.090095 5.054787 1.077821 6.016379 3.120719 4.710833 5.380170 5.987792 3.807521 2.737188 4.264251 4.385925 6.590217 6.554519 6.495462 3.375133 7.042670 5.385663 0.000000 5.784832 5.656112 5.609278 6.391721 3.097230 2.083073 2.135207 5.135606 6.908281 7.416874 4.427081 4.637584 7.893946 9.279716 4.892013 4.429621 4.992009 4.532554 3.105406 4.811594 1.078480 6.981054 8.117137 8.048180 4.601213 5.141009 7.688382 8.017109 9.693693 10.016187 9.392409 4.646626 5.576488 4.826955 4.132851 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3209830 0.2042077 0.1768731 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383925 0.000000 4.590564 6.701039 0.000000 3.039696 6.798174 2.271907 0.000000 4.274618 6.526319 2.939834 3.703130 0.000000 4.173784 5.893114 4.048891 4.539103 1.363728 0.000000 6.157615 6.826556 4.217300 5.656390 2.193486 2.261271 0.000000 3.208126 6.096453 1.412081 1.428144 2.478841 3.353050 4.281035 0.000000 5.039866 7.136259 1.449356 2.337740 4.349837 5.406309 5.630748 2.296957 0.000000 4.391788 7.593200 2.292411 1.446233 4.634320 5.653166 6.352216 2.333904 1.523204 0.000000 3.469440 6.804628 2.382692 2.408571 1.454739 2.461479 3.603896 1.539970 3.564098 3.446620 0.000000 2.776651 4.561213 2.431779 2.448003 2.929162 3.228826 4.357371 1.537248 3.125106 3.379553 2.553063 0.000000 6.522449 8.378253 2.421796 3.678737 5.250238 6.435783 6.208147 3.617452 1.515372 2.577645 4.611982 4.533606 0.000000 7.341490 9.143057 3.790424 4.505750 6.691005 7.839137 7.714157 4.793138 2.522789 3.144226 5.920883 5.586145 1.531006 0.000000 1.765914 4.011560 3.751443 3.034204 3.697316 3.574611 5.199910 2.594661 4.293492 4.192545 3.275141 1.399896 5.774411 6.685434 0.000000 4.045329 4.015275 2.737500 3.597698 3.394401 3.601373 4.107008 2.526523 3.404893 4.170703 3.497638 1.398075 4.580817 5.646099 2.387434 0.000000 2.683028 2.719694 4.864311 4.371069 4.664110 4.230281 5.764523 3.874719 5.354046 5.414752 4.531873 2.442358 6.796278 7.639442 1.392390 2.776642 0.000000 4.543409 2.729656 4.120904 4.785473 4.421288 4.249957 4.782665 3.828236 4.661880 5.398413 4.695496 2.442014 5.801295 6.736161 2.780147 1.390190 2.422602 0.000000 5.520841 7.027991 3.094896 4.541317 1.344630 2.210857 1.326578 3.231725 4.531095 5.162106 2.518330 3.697444 5.102896 6.620619 4.702784 3.713581 5.546058 4.720229 0.000000 3.984131 1.762058 4.989081 5.075254 4.950521 4.516547 5.564287 4.334559 5.484384 5.904946 5.099188 2.799178 6.786438 7.641805 2.391079 2.387561 1.388600 1.388249 5.534303 0.000000 5.395587 6.103472 4.618464 5.579834 2.095565 1.320424 1.362969 4.259012 6.023383 6.534680 3.491446 4.048694 6.871674 8.332548 4.545905 3.985413 4.976765 4.459043 2.100225 4.923038 0.000000 5.022921 6.412455 2.078734 2.789453 4.808778 5.676449 5.948902 2.689680 1.096390 2.163992 4.150595 2.954868 2.162196 2.786704 4.037584 2.978479 4.883878 4.041041 5.009427 4.864170 6.246817 0.000000 5.055313 8.608551 2.775331 2.080877 4.912814 6.054255 6.650860 2.950258 2.174864 1.094105 3.670208 4.243894 2.688082 3.212265 5.065995 5.062950 6.357518 6.355235 5.374310 6.892703 6.931527 3.057679 0.000000 4.568569 7.684624 3.229596 2.069053 5.574062 6.483660 7.303081 3.154241 2.197581 1.089491 4.367915 3.874888 3.143477 3.222246 4.461621 4.646771 5.563618 5.716996 6.161761 6.092783 7.404909 2.411579 1.790412 0.000000 2.801729 6.808444 3.323023 2.631359 2.068379 2.558028 4.239715 2.171009 4.337958 3.917571 1.086312 2.861916 5.501927 6.703941 3.101355 4.020002 4.348686 5.052636 3.342996 5.166600 3.802856 4.843752 4.145857 4.692295 0.000000 4.305570 7.849551 2.531580 2.662406 2.085968 3.279961 4.007771 2.142488 3.594050 3.383025 1.089172 3.471849 4.364277 5.671402 4.277017 4.343406 5.576162 5.625846 2.769583 6.126548 4.157789 4.411259 3.275738 4.395638 1.776056 0.000000 7.022454 8.219119 2.643840 4.388807 5.290550 6.423654 5.860654 3.999142 2.130175 3.487784 4.944292 4.710699 1.093970 2.165547 6.041187 4.440989 6.932813 5.572233 4.901739 6.712186 6.654498 2.477713 3.702290 4.072700 5.924241 4.781793 0.000000 6.763492 9.097376 2.630632 3.813521 5.125632 6.416577 6.132547 3.783568 2.133036 2.789449 4.450645 4.967184 1.094810 2.170966 6.203729 5.172813 7.342693 6.481689 4.938241 7.440404 6.865511 3.053639 2.482592 3.533102 5.351343 3.955542 1.765219 0.000000 7.168970 9.526493 4.133202 4.302435 6.954474 8.109988 8.229168 4.902468 2.810710 2.858036 5.988371 5.803060 2.182560 1.093981 6.766622 6.102663 7.801057 7.225453 7.055528 7.984873 8.747841 3.184897 2.747635 2.738178 6.646837 5.676081 3.082152 2.520403 0.000000 8.385474 10.056428 4.586719 5.497912 7.407717 8.605407 8.254145 5.709239 3.470050 4.140387 6.724954 6.549051 2.170744 1.092577 7.705503 6.515275 8.651344 7.595375 7.183677 8.582642 9.001313 3.774608 4.039211 4.267201 7.565155 6.373894 2.492772 2.521938 1.766377 0.000000 7.362954 8.642162 4.114769 4.777550 7.051479 8.085387 8.012012 5.033379 2.774036 3.503868 6.334283 5.539892 2.178923 1.094207 6.567231 5.454869 7.363908 6.378633 7.013768 7.261636 8.558323 2.589138 3.859916 3.358032 7.081995 6.258044 2.532918 3.084201 1.769587 1.768257 0.000000 4.911206 4.865862 2.321202 3.841320 3.415697 3.893847 3.819673 2.684730 3.027802 4.121420 3.627394 2.138192 3.924192 5.082405 3.367948 1.081366 3.857964 2.136456 3.361952 3.366661 4.063629 2.695603 4.910498 4.712095 4.386980 4.273910 3.592192 4.517284 5.685523 5.839810 4.949650 0.000000 2.788467 2.862651 5.840531 5.065620 5.463532 4.890841 6.611141 4.745711 6.284039 6.175079 5.281259 3.418640 7.757749 8.536576 2.152805 3.857869 1.081255 3.403532 6.440308 2.154394 5.686077 5.820411 7.094542 6.227617 4.908751 6.322015 7.954921 8.285631 8.616788 9.574080 8.244564 4.939171 0.000000 5.625012 2.879290 4.718524 5.692099 5.094180 4.922717 5.034598 4.679105 5.214241 6.149864 5.530309 3.418996 6.159584 7.058768 3.862072 2.152842 3.404056 1.081952 5.142769 2.154363 4.866233 4.530671 7.091252 6.469391 5.987879 6.400797 5.752280 6.894452 7.674417 7.823944 6.628556 2.467042 4.299488 0.000000 6.093911 7.737831 2.821144 4.559097 2.130477 3.237091 2.152834 3.370130 4.150776 4.891770 2.842033 4.125263 4.429845 5.960324 5.296073 4.105137 6.235216 5.242826 1.077744 6.192465 3.157028 4.764497 4.965777 5.935844 3.823821 2.738734 4.187808 4.144589 6.436524 6.409503 6.455835 3.522275 7.181200 5.600965 0.000000 5.936851 6.011941 5.616795 6.502890 3.135975 2.099159 2.154227 5.201679 6.990535 7.510303 4.478907 4.779160 7.868160 9.310904 5.075034 4.609036 5.249791 4.790140 3.141786 5.103492 1.078809 7.122834 7.956629 8.333930 4.653633 5.191162 7.603674 7.909473 9.748718 9.986469 9.475987 4.780527 5.841166 5.093998 4.169998 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087937 0.1979622 0.1712822 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.0850853105 36 36 36 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 -0.0441184422 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.9517542312 36 36 36 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 -0.0443373679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.4726230980 36 36 36 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 -0.0445184683 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.9953999758 36 36 36 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 -0.0443908501 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.0906907730 36 36 36 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 -0.0443729601 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2031.1213516678 36 36 36 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 -0.0443664857 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2030.8512032053 36 36 36 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 -0.0443428157 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.8746365906 36 36 36 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 -0.0442857468 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.2718937981 36 36 36 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 -0.0442025403 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2029.0422595803 36 36 36 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 -0.0442425698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.6383967247 36 36 36 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 -0.0441479103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2026.4983725305 36 36 36 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 -0.0440939970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.3178012312 36 36 36 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 -0.0441260667 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2028.3670003165 36 36 36 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 -0.0441785554 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.2656662407 36 36 36 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 -0.0441088450 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.0342166612 36 36 36 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 -0.0441124262 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.3430358651 36 36 36 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 -0.0441206110 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.3476187116 36 36 36 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 -0.0441219858 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.3323231033 36 36 36 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 -0.0441231274 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.92D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44552249379 -1777.64407448186 -0.198551988075 -1777.90696872069 -0.262894238828 -1777.91988439825 -0.012915677561 -1777.93145183848 -0.011567440234 -1777.93185520731 -0.000403368827 -1777.93189846106 -0.000043253750 -1777.93190148561 -0.000003024546 -1777.93190171977 -0.000000234158 -1777.93190174336 -0.000000023590 -1777.93190174533 -0.000000001975 -1777.93190174578 -0.000000000446 -1777.93190174570 0.000000000074 -1777.93190174586 -0.000000000158 -1777.93190175 14 1.772921663699e+03 -8.295325813875e+03 2.689774209309e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -2.46603434e+00 -1.18217507e+00 -4.91619975e-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 17 17 8 8 7 7 7 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 -0.000348047 -0.003485410 0.015502382 0.013716105 -0.003981403 -0.005254551 -0.004003807 0.013104306 -0.007701022 -0.001230620 -0.004197718 0.015162463 -0.012595717 -0.002216288 0.002951414 0.013448085 -0.006638472 0.011958589 0.003673731 0.010202052 -0.010382272 0.010668543 0.005662765 0.001671293 -0.005391020 -0.007888188 -0.005830453 -0.010144301 -0.008935226 -0.003513403 -0.005328709 -0.000174478 0.007680544 0.000530558 -0.000785744 -0.001558607 -0.001623810 0.002148821 -0.001315201 -0.002839747 -0.003108237 -0.001299844 0.001408611 0.000730048 -0.005771187 -0.002431555 0.002078385 -0.004459424 0.003606983 -0.002812127 0.002509515 -0.000149040 0.001718417 -0.004750690 -0.015733023 0.000961476 -0.005512186 -0.006670002 0.001762018 0.002892128 0.017397564 0.006940724 -0.003164053 0.001102324 0.001064708 0.000874539 0.000396671 0.001396252 0.000153523 0.001362532 -0.000579612 0.000257525 0.000529644 -0.001594522 -0.000680393 -0.000836297 -0.001351596 -0.001942696 0.001409993 0.001063938 -0.000645754 0.000505577 0.000700665 0.001651929 0.000139053 -0.000725104 0.001898203 -0.001949174 0.000819632 -0.001232251 0.001759945 -0.000992552 -0.001238011 -0.001731274 0.000473121 0.001060081 0.000345277 -0.000183435 0.000406060 0.000852158 -0.000024152 -0.000947372 -0.000481039 -0.001240306 0.000518525 0.000633828 0.000087244 0.000050655 0.017397564 0.005440754 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93670261824 -1777.93670391153 -0.000001293289 -1777.93670392017 -0.000000008637 -1777.93670392487 -0.000000004700 -1777.93670392536 -0.000000000494 -1777.93670392534 0.000000000022 -1777.93670392537 -0.000000000027 -1777.93670393 7 1.772221238502e+03 -8.240072859662e+03 2.662620318771e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT147396.100S Fri Aug 27 20:12:51 2021 -2.60314165e+00 -1.34078533e+00 -4.56602814e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9367039 8.45E-9 5.533E-6 10.6364796,-10.1173971,-0.5190825,0.9167849,1.8442086,4.9758146 C01 [X(C14H15Cl2N3O2)] -2.6331758 -1.1231705 -0.7664274 0.000000222 -0.000010311 -0.000006286 -0.000005000 0.000002917 -0.000004057 0.000005916 0.000000858 0.000006473 -0.000002198 -0.000002660 0.000005497 0.000009801 -0.000009956 0.000012064 0.000001295 -0.000008341 0.000016427 0.000001757 -0.000001747 0.000007388 -0.000011119 -0.000003507 -0.000011023 -0.000002761 0.000000492 -0.000007339 0.000002881 -0.000002923 -0.000003523 0.000002929 -0.000002069 0.000002591 0.000006114 -0.000003150 -0.000004628 -0.000001918 0.000005818 -0.000002645 -0.000001923 0.000007607 -0.000004197 -0.000001224 -0.000006578 0.000002170 -0.000001539 0.000001532 -0.000000148 -0.000004254 -0.000000913 -0.000007910 -0.000003889 0.000005357 -0.000001876 -0.000009297 0.000007336 0.000006375 0.000008632 -0.000002928 -0.000005303 0.000003395 0.000000893 0.000009152 0.000000185 0.000005735 -0.000003311 0.000000476 -0.000002266 -0.000003138 -0.000000538 -0.000001981 -0.000008485 0.000001194 -0.000010045 0.000003455 0.000001653 -0.000004993 0.000004784 -0.000001544 0.000007706 -0.000000800 0.000001343 0.000004501 0.000001480 -0.000000962 0.000004693 -0.000006920 -0.000000772 0.000009224 -0.000004539 -0.000001118 0.000008330 -0.000007487 -0.000000545 0.000004730 0.000000866 -0.000000055 -0.000006704 -0.000005920 -0.000000176 0.000006317 -0.000001859 0.000001514 0.000000846 0.000010355 0.000001527 -0.000003818 0.000012318 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-330 PAULAPLA Optimization etaconazole_RS CONF7 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF7/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7659 1.7621 1.4121 1.4494 1.4281 1.4462 1.3637 1.4547 1.3446 1.3204 1.3266 1.363 1.54 1.5372 1.5232 1.5154 1.0964 1.0941 1.0895 1.0863 1.0892 1.3999 1.3981 1.531 1.094 1.0948 1.094 1.0926 1.0942 1.3924 1.3902 1.0814 1.3886 1.0813 1.3882 1.082 1.0777 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.7757 108.5758 121.6648 109.432 128.1697 102.6408 102.6748 106.2405 107.5544 111.0087 108.4233 111.2303 112.1289 100.8927 109.5252 108.6902 116.0557 110.334 110.739 103.8315 109.2123 108.5475 111.3381 113.4767 110.1569 111.7031 108.0986 109.3254 110.317 107.9251 109.4511 124.043 118.7212 117.139 111.8127 108.3631 108.5371 110.0575 110.4361 107.5078 111.4098 110.5514 111.1051 107.7698 107.9382 107.9208 122.1588 115.8144 122.0141 122.2837 118.6107 119.1053 118.5869 120.4665 120.9444 118.48 120.6035 120.9161 110.4002 122.784 126.8123 118.8825 119.6324 121.4841 114.8415 121.7488 123.408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -29.4801 -145.418 91.5771 37.2824 160.1593 -78.7365 8.3394 123.6896 -112.5752 14.5592 -104.2986 135.5804 171.8484 0.9086 -95.8808 25.6688 144.7382 73.2313 -165.2191 -46.1497 -1.1076 179.5334 -171.2918 9.3492 -0.4423 179.1153 0.7749 -179.8982 -0.1913 -179.7406 -69.6441 170.0976 50.5612 175.8648 55.6065 -63.9299 52.67 -67.5883 172.8753 -168.5343 15.1526 -50.4618 133.2251 71.1379 -105.1752 -30.9585 86.4298 -148.6098 -149.1843 -31.796 93.1644 83.8339 -158.7778 -33.8174 -179.2797 59.2481 -57.2153 -65.9161 172.6118 56.1483 60.8635 -60.6086 -177.0721 0.9569 -177.6927 177.3236 -1.3259 177.6712 -2.1257 1.1039 -178.693 62.2652 -177.9269 -58.1287 -177.2461 -57.4382 62.36 -58.7033 61.1046 -179.0972 -177.9795 1.4825 0.7506 -179.7875 -0.3117 179.9104 179.4843 -0.2937 179.7238 0.1023 0.2645 -179.357 -179.935 -0.3163 -0.1577 179.4609 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00115 0.00246 0.00346 0.00358 0.00438 0.00798 0.00834 0.01146 0.01481 0.01701 0.01783 0.02054 0.02388 0.02415 0.02500 0.02720 0.02987 0.03561 0.03642 0.03682 0.03708 0.03866 0.04218 0.04409 0.04499 0.04550 0.04798 0.04986 0.05195 0.05733 0.05991 0.06796 0.07160 0.07231 0.08048 0.08646 0.09216 0.09968 0.10613 0.11103 0.11144 0.11286 0.11796 0.11929 0.11959 0.12056 0.12269 0.13476 0.13971 0.14363 0.15234 0.15390 0.15924 0.17320 0.18280 0.19170 0.19702 0.20276 0.21061 0.22039 0.22348 0.22872 0.23604 0.24011 0.24605 0.25276 0.25304 0.26188 0.27999 0.28771 0.28857 0.29996 0.30834 0.31687 0.32723 0.33031 0.33071 0.33249 0.33415 0.33804 0.33919 0.34277 0.34630 0.34707 0.35341 0.36159 0.36350 0.36480 0.36829 0.37170 0.37545 0.37938 0.38372 0.39919 0.41947 0.43101 0.45239 0.46436 0.48899 0.50342 0.51846 0.55034 Angle between quadratic step and forces= 78.99 degrees. 1 2 0.00030461 0.00000008 0.00000005 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 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 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 3.33709 3.32981 2.66845 2.73889 2.69880 2.73298 2.57707 2.74906 2.54098 2.49524 2.50687 2.57564 2.91012 2.90498 2.87844 2.86364 2.07188 2.06756 2.05884 2.05283 2.05824 2.64542 2.64198 2.89318 2.06730 2.06889 2.06732 2.06467 2.06775 2.63124 2.62708 2.04349 2.62407 2.04328 2.62341 2.04459 2.03664 2.03865 1.86359 1.89501 2.12345 1.90995 2.23698 1.79142 1.79201 1.85425 1.87718 1.93747 1.89234 1.94133 1.95702 1.76091 1.91158 1.89700 2.02555 1.92569 1.93276 1.81220 1.90611 1.89451 1.94322 1.98054 1.92260 1.94959 1.88668 1.90809 1.92540 1.88365 1.91028 2.16496 2.07208 2.04446 1.95150 1.89129 1.89433 1.92087 1.92747 1.87637 1.94447 1.92949 1.93915 1.88094 1.88388 1.88357 2.13207 2.02134 2.12955 2.13425 2.07015 2.07878 2.06973 2.10254 2.11088 2.06787 2.10493 2.11038 1.92685 2.14299 2.21329 2.07489 2.08798 2.12030 2.00436 2.12492 2.15388 -0.51452 -2.53802 1.59832 0.65070 2.79531 -1.37421 0.14555 2.15879 -1.96481 0.25411 -1.82035 2.36632 2.99932 0.01586 -1.67344 0.44801 2.52616 1.27813 -2.88362 -0.80546 -0.01933 3.13345 -2.98961 0.16317 -0.00772 3.12615 0.01352 -3.13982 -0.00334 -3.13707 -1.21552 2.96876 0.88246 3.06942 0.97052 -1.11579 0.91927 -1.17964 3.01724 -2.94148 0.26446 -0.88072 2.32522 1.24159 -1.83565 -0.54033 1.50848 -2.59373 -2.60376 -0.55494 1.62603 1.46318 -2.77120 -0.59023 -3.12902 1.03407 -0.99860 -1.15045 3.01264 0.97997 1.06227 -1.05782 -3.09049 0.01670 -3.10132 3.09488 -0.02314 3.10095 -0.03710 0.01927 -3.11878 1.08673 -3.10541 -1.01454 -3.09353 -1.00249 1.08839 -1.02457 1.06648 -3.12584 -3.10633 0.02587 0.01310 -3.13788 -0.00544 3.14003 3.13259 -0.00513 3.13677 0.00179 0.00462 -3.13037 -3.14046 -0.00552 -0.00275 3.13218 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00004 0.00005 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00003 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00000 -0.00001 0.00005 0.00001 -0.00007 0.00007 -0.00004 0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00007 -0.00006 0.00004 0.00001 -0.00005 -0.00000 0.00003 0.00001 -0.00000 -0.00004 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00041 -0.00034 -0.00033 -0.00002 -0.00002 -0.00003 0.00068 0.00070 0.00064 -0.00067 -0.00069 -0.00067 -0.00002 -0.00003 -0.00014 -0.00016 -0.00016 -0.00012 -0.00014 -0.00014 0.00004 0.00000 0.00003 -0.00001 0.00000 0.00001 -0.00004 0.00000 0.00002 0.00001 -0.00016 -0.00016 -0.00014 -0.00014 -0.00014 -0.00012 -0.00015 -0.00015 -0.00013 0.00008 0.00015 0.00011 0.00018 0.00004 0.00011 0.00041 0.00038 0.00034 0.00040 0.00037 0.00033 0.00041 0.00038 0.00034 0.00014 0.00014 0.00014 0.00017 0.00017 0.00017 0.00016 0.00016 0.00015 0.00006 0.00008 -0.00001 0.00001 -0.00008 -0.00007 -0.00001 0.00000 0.00005 0.00006 0.00005 0.00006 0.00007 0.00006 0.00007 0.00007 0.00007 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 3.33708 3.32978 2.66840 2.73890 2.69879 2.73299 2.57706 2.74904 2.54100 2.49525 2.50687 2.57565 2.91013 2.90501 2.87849 2.86365 2.07187 2.06755 2.05884 2.05284 2.05824 2.64542 2.64198 2.89318 2.06730 2.06889 2.06732 2.06467 2.06775 2.63124 2.62707 2.04349 2.62407 2.04328 2.62342 2.04459 2.03664 2.03865 1.86355 1.89501 2.12347 1.90996 2.23695 1.79141 1.79202 1.85424 1.87723 1.93748 1.89227 1.94140 1.95697 1.76094 1.91158 1.89699 2.02553 1.92569 1.93276 1.81227 1.90605 1.89456 1.94323 1.98049 1.92260 1.94962 1.88668 1.90809 1.92536 1.88365 1.91028 2.16496 2.07206 2.04447 1.95150 1.89131 1.89431 1.92086 1.92748 1.87637 1.94447 1.92949 1.93915 1.88094 1.88388 1.88357 2.13209 2.02135 2.12953 2.13426 2.07014 2.07878 2.06975 2.10253 2.11087 2.06787 2.10493 2.11038 1.92683 2.14298 2.21331 2.07490 2.08799 2.12028 2.00437 2.12491 2.15388 -0.51493 -2.53836 1.59800 0.65068 2.79528 -1.37424 0.14623 2.15949 -1.96417 0.25343 -1.82104 2.36565 2.99930 0.01583 -1.67357 0.44784 2.52600 1.27801 -2.88376 -0.80561 -0.01929 3.13345 -2.98958 0.16316 -0.00772 3.12617 0.01349 -3.13981 -0.00332 -3.13706 -1.21568 2.96860 0.88232 3.06928 0.97038 -1.11591 0.91912 -1.17978 3.01712 -2.94140 0.26461 -0.88061 2.32540 1.24163 -1.83554 -0.53992 1.50887 -2.59339 -2.60336 -0.55458 1.62635 1.46359 -2.77081 -0.58988 -3.12888 1.03422 -0.99846 -1.15028 3.01282 0.98014 1.06242 -1.05766 -3.09034 0.01676 -3.10124 3.09487 -0.02313 3.10087 -0.03717 0.01926 -3.11878 1.08678 -3.10535 -1.01449 -3.09346 -1.00242 1.08845 -1.02450 1.06655 -3.12577 -3.10631 0.02589 0.01310 -3.13789 -0.00544 3.14003 3.13258 -0.00514 3.13676 0.00178 0.00461 -3.13037 -3.14045 -0.00551 -0.00274 3.13219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.001413 0.000305 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.073402e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7659 1.7621 1.4121 1.4494 1.4281 1.4462 1.3637 1.4547 1.3446 1.3204 1.3266 1.363 1.54 1.5372 1.5232 1.5154 1.0964 1.0941 1.0895 1.0863 1.0892 1.3999 1.3981 1.531 1.094 1.0948 1.094 1.0926 1.0942 1.3924 1.3902 1.0814 1.3886 1.0813 1.3882 1.082 1.0777 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 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 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.7757 108.5758 121.6648 109.432 128.1697 102.6408 102.6748 106.2405 107.5544 111.0087 108.4233 111.2303 112.1289 100.8927 109.5252 108.6902 116.0557 110.334 110.739 103.8315 109.2123 108.5475 111.3381 113.4767 110.1569 111.7031 108.0986 109.3254 110.317 107.9251 109.4511 124.043 118.7212 117.139 111.8127 108.3631 108.5371 110.0575 110.4361 107.5078 111.4098 110.5514 111.1051 107.7698 107.9382 107.9208 122.1588 115.8144 122.0141 122.2837 118.6107 119.1053 118.5869 120.4665 120.9444 118.48 120.6035 120.9161 110.4002 122.784 126.8123 118.8825 119.6324 121.4841 114.8415 121.7488 123.408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -29.4801 -145.418 91.5771 37.2824 160.1593 -78.7365 8.3394 123.6896 -112.5752 14.5592 -104.2986 135.5804 171.8484 0.9086 -95.8808 25.6688 144.7382 73.2313 -165.2191 -46.1497 -1.1076 179.5334 -171.2918 9.3492 -0.4423 179.1153 0.7749 -179.8982 -0.1913 -179.7406 -69.6441 170.0976 50.5612 175.8648 55.6065 -63.9299 52.67 -67.5883 172.8753 -168.5343 15.1526 -50.4618 133.2251 71.1379 -105.1752 -30.9585 86.4298 -148.6098 -149.1843 -31.796 93.1644 83.8339 -158.7778 -33.8174 -179.2797 59.2481 -57.2153 -65.9161 172.6118 56.1483 60.8635 -60.6086 -177.0721 0.9569 -177.6927 177.3236 -1.3259 177.6712 -2.1257 1.1039 -178.693 62.2652 -177.9269 -58.1287 -177.2461 -57.4382 62.36 -58.7033 61.1046 -179.0972 -177.9795 1.4825 0.7506 -179.7875 -0.3117 179.9104 179.4843 -0.2937 179.7238 0.1023 0.2645 -179.357 -179.935 -0.3163 -0.1577 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 589 A 568 A 568 910 589 85 85 2027.3323231033 36 36 36 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 -0.0441231274 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383925 0.000000 4.590564 6.701039 0.000000 3.039696 6.798174 2.271907 0.000000 4.274618 6.526319 2.939834 3.703130 0.000000 4.173784 5.893114 4.048891 4.539103 1.363728 0.000000 6.157615 6.826556 4.217300 5.656390 2.193486 2.261271 0.000000 3.208126 6.096453 1.412081 1.428144 2.478841 3.353050 4.281035 0.000000 5.039866 7.136259 1.449356 2.337740 4.349837 5.406309 5.630748 2.296957 0.000000 4.391788 7.593200 2.292411 1.446233 4.634320 5.653166 6.352216 2.333904 1.523204 0.000000 3.469440 6.804628 2.382692 2.408571 1.454739 2.461479 3.603896 1.539970 3.564098 3.446620 0.000000 2.776651 4.561213 2.431779 2.448003 2.929162 3.228826 4.357371 1.537248 3.125106 3.379553 2.553063 0.000000 6.522449 8.378253 2.421796 3.678737 5.250238 6.435783 6.208147 3.617452 1.515372 2.577645 4.611982 4.533606 0.000000 7.341490 9.143057 3.790424 4.505750 6.691005 7.839137 7.714157 4.793138 2.522789 3.144226 5.920883 5.586145 1.531006 0.000000 1.765914 4.011560 3.751443 3.034204 3.697316 3.574611 5.199910 2.594661 4.293492 4.192545 3.275141 1.399896 5.774411 6.685434 0.000000 4.045329 4.015275 2.737500 3.597698 3.394401 3.601373 4.107008 2.526523 3.404893 4.170703 3.497638 1.398075 4.580817 5.646099 2.387434 0.000000 2.683028 2.719694 4.864311 4.371069 4.664110 4.230281 5.764523 3.874719 5.354046 5.414752 4.531873 2.442358 6.796278 7.639442 1.392390 2.776642 0.000000 4.543409 2.729656 4.120904 4.785473 4.421288 4.249957 4.782665 3.828236 4.661880 5.398413 4.695496 2.442014 5.801295 6.736161 2.780147 1.390190 2.422602 0.000000 5.520841 7.027991 3.094896 4.541317 1.344630 2.210857 1.326578 3.231725 4.531095 5.162106 2.518330 3.697444 5.102896 6.620619 4.702784 3.713581 5.546058 4.720229 0.000000 3.984131 1.762058 4.989081 5.075254 4.950521 4.516547 5.564287 4.334559 5.484384 5.904946 5.099188 2.799178 6.786438 7.641805 2.391079 2.387561 1.388600 1.388249 5.534303 0.000000 5.395587 6.103472 4.618464 5.579834 2.095565 1.320424 1.362969 4.259012 6.023383 6.534680 3.491446 4.048694 6.871674 8.332548 4.545905 3.985413 4.976765 4.459043 2.100225 4.923038 0.000000 5.022921 6.412455 2.078734 2.789453 4.808778 5.676449 5.948902 2.689680 1.096390 2.163992 4.150595 2.954868 2.162196 2.786704 4.037584 2.978479 4.883878 4.041041 5.009427 4.864170 6.246817 0.000000 5.055313 8.608551 2.775331 2.080877 4.912814 6.054255 6.650860 2.950258 2.174864 1.094105 3.670208 4.243894 2.688082 3.212265 5.065995 5.062950 6.357518 6.355235 5.374310 6.892703 6.931527 3.057679 0.000000 4.568569 7.684624 3.229596 2.069053 5.574062 6.483660 7.303081 3.154241 2.197581 1.089491 4.367915 3.874888 3.143477 3.222246 4.461621 4.646771 5.563618 5.716996 6.161761 6.092783 7.404909 2.411579 1.790412 0.000000 2.801729 6.808444 3.323023 2.631359 2.068379 2.558028 4.239715 2.171009 4.337958 3.917571 1.086312 2.861916 5.501927 6.703941 3.101355 4.020002 4.348686 5.052636 3.342996 5.166600 3.802856 4.843752 4.145857 4.692295 0.000000 4.305570 7.849551 2.531580 2.662406 2.085968 3.279961 4.007771 2.142488 3.594050 3.383025 1.089172 3.471849 4.364277 5.671402 4.277017 4.343406 5.576162 5.625846 2.769583 6.126548 4.157789 4.411259 3.275738 4.395638 1.776056 0.000000 7.022454 8.219119 2.643840 4.388807 5.290550 6.423654 5.860654 3.999142 2.130175 3.487784 4.944292 4.710699 1.093970 2.165547 6.041187 4.440989 6.932813 5.572233 4.901739 6.712186 6.654498 2.477713 3.702290 4.072700 5.924241 4.781793 0.000000 6.763492 9.097376 2.630632 3.813521 5.125632 6.416577 6.132547 3.783568 2.133036 2.789449 4.450645 4.967184 1.094810 2.170966 6.203729 5.172813 7.342693 6.481689 4.938241 7.440404 6.865511 3.053639 2.482592 3.533102 5.351343 3.955542 1.765219 0.000000 7.168970 9.526493 4.133202 4.302435 6.954474 8.109988 8.229168 4.902468 2.810710 2.858036 5.988371 5.803060 2.182560 1.093981 6.766622 6.102663 7.801057 7.225453 7.055528 7.984873 8.747841 3.184897 2.747635 2.738178 6.646837 5.676081 3.082152 2.520403 0.000000 8.385474 10.056428 4.586719 5.497912 7.407717 8.605407 8.254145 5.709239 3.470050 4.140387 6.724954 6.549051 2.170744 1.092577 7.705503 6.515275 8.651344 7.595375 7.183677 8.582642 9.001313 3.774608 4.039211 4.267201 7.565155 6.373894 2.492772 2.521938 1.766377 0.000000 7.362954 8.642162 4.114769 4.777550 7.051479 8.085387 8.012012 5.033379 2.774036 3.503868 6.334283 5.539892 2.178923 1.094207 6.567231 5.454869 7.363908 6.378633 7.013768 7.261636 8.558323 2.589138 3.859916 3.358032 7.081995 6.258044 2.532918 3.084201 1.769587 1.768257 0.000000 4.911206 4.865862 2.321202 3.841320 3.415697 3.893847 3.819673 2.684730 3.027802 4.121420 3.627394 2.138192 3.924192 5.082405 3.367948 1.081366 3.857964 2.136456 3.361952 3.366661 4.063629 2.695603 4.910498 4.712095 4.386980 4.273910 3.592192 4.517284 5.685523 5.839810 4.949650 0.000000 2.788467 2.862651 5.840531 5.065620 5.463532 4.890841 6.611141 4.745711 6.284039 6.175079 5.281259 3.418640 7.757749 8.536576 2.152805 3.857869 1.081255 3.403532 6.440308 2.154394 5.686077 5.820411 7.094542 6.227617 4.908751 6.322015 7.954921 8.285631 8.616788 9.574080 8.244564 4.939171 0.000000 5.625012 2.879290 4.718524 5.692099 5.094180 4.922717 5.034598 4.679105 5.214241 6.149864 5.530309 3.418996 6.159584 7.058768 3.862072 2.152842 3.404056 1.081952 5.142769 2.154363 4.866233 4.530671 7.091252 6.469391 5.987879 6.400797 5.752280 6.894452 7.674417 7.823944 6.628556 2.467042 4.299488 0.000000 6.093911 7.737831 2.821144 4.559097 2.130477 3.237091 2.152834 3.370130 4.150776 4.891770 2.842033 4.125263 4.429845 5.960324 5.296073 4.105137 6.235216 5.242826 1.077744 6.192465 3.157028 4.764497 4.965777 5.935844 3.823821 2.738734 4.187808 4.144589 6.436524 6.409503 6.455835 3.522275 7.181200 5.600965 0.000000 5.936851 6.011941 5.616795 6.502890 3.135975 2.099159 2.154227 5.201679 6.990535 7.510303 4.478907 4.779160 7.868160 9.310904 5.075034 4.609036 5.249791 4.790140 3.141786 5.103492 1.078809 7.122834 7.956629 8.333930 4.653633 5.191162 7.603674 7.909473 9.748718 9.986469 9.475987 4.780527 5.841166 5.093998 4.169998 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087937 0.1979622 0.1712822 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= 568 RedAO= T EigKep= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.92D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93670392526 -1777.93670393 1 1.772221237348e+03 -8.240072868068e+03 2.662620328331e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.19D+02 6.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.85D+01 1.10D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 2.95D-01 4.60D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.71D-03 4.00D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.88D-06 1.94D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.46D-08 1.01D-05. 49 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.26D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.85D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 691 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.262 -12.383 240.356 -11.920 -14.856 313.867 347.255 -17.631 247.237 -10.835 -19.702 346.429 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81743S Fri Aug 27 21:09:43 2021 -2.60314216e+00 -1.34078584e+00 -4.56601474e-01 3.35262371e+02 -1.23826363e+01 2.40356364e+02 -1.19203846e+01 -1.48561602e+01 3.13867362e+02 -0.0010 -0.0000 0.0013 6.0703 10.1344 13.0700 25.1487 32.6448 41.1152 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.1270 32.5820 41.0520 56.9748 67.5276 81.6353 90.0639 120.7969 148.7082 170.0043 174.4959 191.6377 208.0314 237.0058 241.4211 262.6601 301.5544 337.5106 365.9967 401.1986 403.8920 422.3376 456.1617 465.1616 503.6493 556.5313 568.1043 623.7112 631.6080 663.3522 681.5352 687.5379 733.9186 741.9987 769.7503 802.5049 812.5772 838.9973 882.3680 883.1795 887.1359 907.0236 914.6341 921.9795 969.6164 980.3935 982.9792 996.3510 1019.9675 1025.2376 1028.0439 1054.3019 1078.1619 1087.6579 1116.3023 1126.1245 1157.3312 1161.5873 1163.4714 1186.6621 1203.7101 1232.8153 1236.3868 1249.7797 1285.6147 1287.1086 1287.9178 1307.8204 1327.7700 1339.2455 1353.9666 1375.7560 1386.4540 1389.7459 1405.6009 1408.3942 1426.3609 1459.8359 1474.9083 1480.3394 1484.9246 1492.9233 1495.8781 1502.8094 1538.2074 1592.4172 1619.0902 3022.7854 3025.1248 3032.0071 3042.3662 3067.1384 3089.9911 3095.7103 3108.3772 3122.5771 3177.3239 3204.8216 3215.4505 3217.2401 3261.5308 3279.1951 7.7052 6.0156 6.5388 4.9369 5.3605 2.4872 4.1991 2.7333 5.8379 5.7190 6.1477 7.7058 4.1492 3.3932 1.7912 5.0887 5.4545 6.5093 4.5931 10.9886 2.9797 3.4224 2.7716 3.1246 5.4772 6.1444 4.8758 3.8068 3.3203 3.7823 5.6848 4.0043 5.6755 4.1858 5.6083 1.3252 4.9370 1.4548 2.3806 1.4941 1.4939 1.4269 6.4979 2.7698 1.6710 1.6936 1.9474 3.0267 4.8456 3.3326 5.2075 3.7062 2.8098 3.4481 2.7364 2.1019 1.9813 1.8838 1.7265 2.0699 2.5530 1.6281 1.4597 3.0549 1.5777 1.6874 1.4768 6.1819 2.6213 1.3495 1.3362 1.5344 1.4091 2.0634 2.4197 1.3409 1.5728 1.4656 1.0506 2.1109 1.0415 2.4214 1.0944 1.0953 3.5347 7.6633 6.4933 1.0695 1.0484 1.0608 1.0652 1.1030 1.1039 1.1016 1.0622 1.1032 1.1059 1.0896 1.0935 1.0951 1.0955 1.0988 0.0029 0.0038 0.0065 0.0094 0.0144 0.0098 0.0201 0.0235 0.0761 0.0974 0.1103 0.1667 0.1058 0.1123 0.0615 0.2068 0.2922 0.4369 0.3625 1.0421 0.2864 0.3597 0.3398 0.3983 0.8186 1.1213 0.9272 0.8725 0.7804 0.9806 1.5558 1.1152 1.8011 1.3578 1.9578 0.5028 1.9206 0.6034 1.0920 0.6866 0.6927 0.6917 3.2027 1.3872 0.9256 0.9591 1.1086 1.7703 2.9701 2.0639 3.2426 2.4272 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334.9876946|-12.4872011|249.8946175|-14.6004294|-27.6701544|304.6037847 0.000000220 -0.000010310 -0.000006287 -0.000005019 0.000002925 -0.000004054 0.000005917 0.000000853 0.000006472 -0.000002196 -0.000002667 0.000005502 0.000009831 -0.000009957 0.000012001 0.000001194 -0.000008342 0.000016403 0.000001771 -0.000001723 0.000007371 -0.000011106 -0.000003505 -0.000011036 -0.000002761 0.000000486 -0.000007339 0.000002876 -0.000002926 -0.000003536 0.000002963 -0.000002003 0.000002589 0.000006145 -0.000003176 -0.000004635 -0.000001907 0.000005820 -0.000002633 -0.000001927 0.000007602 -0.000004196 -0.000001231 -0.000006573 0.000002154 -0.000001584 0.000001553 -0.000000107 -0.000004263 -0.000000919 -0.000007855 -0.000003926 0.000005379 -0.000001910 -0.000009321 0.000007256 0.000006476 0.000008699 -0.000002953 -0.000005313 0.000003436 0.000000895 0.000009165 0.000000181 0.000005739 -0.000003308 0.000000476 -0.000002266 -0.000003137 -0.000000538 -0.000001978 -0.000008484 0.000001189 -0.000010048 0.000003450 0.000001657 -0.000005001 0.000004784 -0.000001544 0.000007708 -0.000000804 0.000001342 0.000004501 0.000001479 -0.000000962 0.000004694 -0.000006921 -0.000000776 0.000009225 -0.000004541 -0.000001116 0.000008328 -0.000007488 -0.000000543 0.000004730 0.000000863 -0.000000055 -0.000006702 -0.000005924 -0.000000172 0.000006319 -0.000001869 0.000001523 0.000000852 0.000010353 0.000001528 -0.000003814 0.000012314 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF7/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.3323231033 36 36 36 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 -0.0441231274 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383925 0.000000 4.590564 6.701039 0.000000 3.039696 6.798174 2.271907 0.000000 4.274618 6.526319 2.939834 3.703130 0.000000 4.173784 5.893114 4.048891 4.539103 1.363728 0.000000 6.157615 6.826556 4.217300 5.656390 2.193486 2.261271 0.000000 3.208126 6.096453 1.412081 1.428144 2.478841 3.353050 4.281035 0.000000 5.039866 7.136259 1.449356 2.337740 4.349837 5.406309 5.630748 2.296957 0.000000 4.391788 7.593200 2.292411 1.446233 4.634320 5.653166 6.352216 2.333904 1.523204 0.000000 3.469440 6.804628 2.382692 2.408571 1.454739 2.461479 3.603896 1.539970 3.564098 3.446620 0.000000 2.776651 4.561213 2.431779 2.448003 2.929162 3.228826 4.357371 1.537248 3.125106 3.379553 2.553063 0.000000 6.522449 8.378253 2.421796 3.678737 5.250238 6.435783 6.208147 3.617452 1.515372 2.577645 4.611982 4.533606 0.000000 7.341490 9.143057 3.790424 4.505750 6.691005 7.839137 7.714157 4.793138 2.522789 3.144226 5.920883 5.586145 1.531006 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1.320424 1.362969 4.259012 6.023383 6.534680 3.491446 4.048694 6.871674 8.332548 4.545905 3.985413 4.976765 4.459043 2.100225 4.923038 0.000000 5.022921 6.412455 2.078734 2.789453 4.808778 5.676449 5.948902 2.689680 1.096390 2.163992 4.150595 2.954868 2.162196 2.786704 4.037584 2.978479 4.883878 4.041041 5.009427 4.864170 6.246817 0.000000 5.055313 8.608551 2.775331 2.080877 4.912814 6.054255 6.650860 2.950258 2.174864 1.094105 3.670208 4.243894 2.688082 3.212265 5.065995 5.062950 6.357518 6.355235 5.374310 6.892703 6.931527 3.057679 0.000000 4.568569 7.684624 3.229596 2.069053 5.574062 6.483660 7.303081 3.154241 2.197581 1.089491 4.367915 3.874888 3.143477 3.222246 4.461621 4.646771 5.563618 5.716996 6.161761 6.092783 7.404909 2.411579 1.790412 0.000000 2.801729 6.808444 3.323023 2.631359 2.068379 2.558028 4.239715 2.171009 4.337958 3.917571 1.086312 2.861916 5.501927 6.703941 3.101355 4.020002 4.348686 5.052636 3.342996 5.166600 3.802856 4.843752 4.145857 4.692295 0.000000 4.305570 7.849551 2.531580 2.662406 2.085968 3.279961 4.007771 2.142488 3.594050 3.383025 1.089172 3.471849 4.364277 5.671402 4.277017 4.343406 5.576162 5.625846 2.769583 6.126548 4.157789 4.411259 3.275738 4.395638 1.776056 0.000000 7.022454 8.219119 2.643840 4.388807 5.290550 6.423654 5.860654 3.999142 2.130175 3.487784 4.944292 4.710699 1.093970 2.165547 6.041187 4.440989 6.932813 5.572233 4.901739 6.712186 6.654498 2.477713 3.702290 4.072700 5.924241 4.781793 0.000000 6.763492 9.097376 2.630632 3.813521 5.125632 6.416577 6.132547 3.783568 2.133036 2.789449 4.450645 4.967184 1.094810 2.170966 6.203729 5.172813 7.342693 6.481689 4.938241 7.440404 6.865511 3.053639 2.482592 3.533102 5.351343 3.955542 1.765219 0.000000 7.168970 9.526493 4.133202 4.302435 6.954474 8.109988 8.229168 4.902468 2.810710 2.858036 5.988371 5.803060 2.182560 1.093981 6.766622 6.102663 7.801057 7.225453 7.055528 7.984873 8.747841 3.184897 2.747635 2.738178 6.646837 5.676081 3.082152 2.520403 0.000000 8.385474 10.056428 4.586719 5.497912 7.407717 8.605407 8.254145 5.709239 3.470050 4.140387 6.724954 6.549051 2.170744 1.092577 7.705503 6.515275 8.651344 7.595375 7.183677 8.582642 9.001313 3.774608 4.039211 4.267201 7.565155 6.373894 2.492772 2.521938 1.766377 0.000000 7.362954 8.642162 4.114769 4.777550 7.051479 8.085387 8.012012 5.033379 2.774036 3.503868 6.334283 5.539892 2.178923 1.094207 6.567231 5.454869 7.363908 6.378633 7.013768 7.261636 8.558323 2.589138 3.859916 3.358032 7.081995 6.258044 2.532918 3.084201 1.769587 1.768257 0.000000 4.911206 4.865862 2.321202 3.841320 3.415697 3.893847 3.819673 2.684730 3.027802 4.121420 3.627394 2.138192 3.924192 5.082405 3.367948 1.081366 3.857964 2.136456 3.361952 3.366661 4.063629 2.695603 4.910498 4.712095 4.386980 4.273910 3.592192 4.517284 5.685523 5.839810 4.949650 0.000000 2.788467 2.862651 5.840531 5.065620 5.463532 4.890841 6.611141 4.745711 6.284039 6.175079 5.281259 3.418640 7.757749 8.536576 2.152805 3.857869 1.081255 3.403532 6.440308 2.154394 5.686077 5.820411 7.094542 6.227617 4.908751 6.322015 7.954921 8.285631 8.616788 9.574080 8.244564 4.939171 0.000000 5.625012 2.879290 4.718524 5.692099 5.094180 4.922717 5.034598 4.679105 5.214241 6.149864 5.530309 3.418996 6.159584 7.058768 3.862072 2.152842 3.404056 1.081952 5.142769 2.154363 4.866233 4.530671 7.091252 6.469391 5.987879 6.400797 5.752280 6.894452 7.674417 7.823944 6.628556 2.467042 4.299488 0.000000 6.093911 7.737831 2.821144 4.559097 2.130477 3.237091 2.152834 3.370130 4.150776 4.891770 2.842033 4.125263 4.429845 5.960324 5.296073 4.105137 6.235216 5.242826 1.077744 6.192465 3.157028 4.764497 4.965777 5.935844 3.823821 2.738734 4.187808 4.144589 6.436524 6.409503 6.455835 3.522275 7.181200 5.600965 0.000000 5.936851 6.011941 5.616795 6.502890 3.135975 2.099159 2.154227 5.201679 6.990535 7.510303 4.478907 4.779160 7.868160 9.310904 5.075034 4.609036 5.249791 4.790140 3.141786 5.103492 1.078809 7.122834 7.956629 8.333930 4.653633 5.191162 7.603674 7.909473 9.748718 9.986469 9.475987 4.780527 5.841166 5.093998 4.169998 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087937 0.1979622 0.1712822 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= 568 RedAO= T EigKep= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.92D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93670392551 -1777.93670392539 0.000000000118 -1777.93670393 2 1.772221238044e+03 -8.240072872042e+03 2.662620331608e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT1294.500S Fri Aug 27 21:10:41 2021 GINC-CIBELES2-330 PAULAPLA 27-Aug-2021 0 Wavefunction etaconazole_RS CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9367039 RMSD=4.005e-09 Dipole=-2.6331761,-1.1231708,-0.7664269 Quadrupole=10.6364805,-10.1173994,-0.5190811,0.9167835,1.8442092,4.9758165 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8557384434 -1.3472227179 2.582128262 0 4.24724713 -1.6132066492 -1.5908282124 0 -2.0585246338 0.3824222115 -0.5144308426 0 -1.8739043343 -0.9760564078 1.2972020451 0 -0.337174369 2.3588071859 0.8172889715 0 0.9954564395 2.5323159257 1.0491146373 0 0.3021930363 3.8750651509 -0.6330736651 0 -1.2076444731 0.0518119824 0.5629138725 0 -2.804662483 -0.8163541603 -0.841305115 0 -3.0356688407 -1.3991112589 0.5469244144 0 -1.0925921793 1.2962483435 1.4627178828 0 0.1630982625 -0.425180802 0.0562856845 0 -4.0486428834 -0.4417136603 -1.6213755438 0 -4.8873551409 -1.671439828 -1.9795858659 0 1.1288674105 -1.0350886491 0.8656129319 0 0.5113043256 -0.1761311576 -1.2746318529 0 2.3762618664 -1.4085872509 0.3724032619 0 1.7492758351 -0.5322315564 -1.7973635151 0 -0.7226707282 3.1558097206 -0.1947429617 0 2.6682394647 -1.1504674469 -0.9603886697 0 1.326036962 3.4514934957 0.1606621183 0 -2.1618426972 -1.4804064052 -1.4311253421 0 -3.9347961749 -0.9812365022 1.0095442739 0 -3.0785105917 -2.4876917879 0.5590527009 0 -0.5923063473 1.0438470791 2.393352848 0 -2.1004198292 1.6493811715 1.6769062969 0 -3.7402550147 0.0803144582 -2.5319547171 0 -4.6368329099 0.260816656 -1.0221322657 0 -5.2485857049 -2.1834634506 -1.0828486335 0 -5.7585207762 -1.3821836758 -2.5721451563 0 -4.3046843982 -2.3886866365 -2.5655390871 0 -0.2090658862 0.3135861073 -1.9154098205 0 3.1024113734 -1.8813187297 1.0191979565 0 1.9896729674 -0.3276958223 -2.8322524262 0 -1.7356691311 3.184635885 -0.5615338073 0 2.3323126701 3.8332197295 0.0863419521 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF7/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.3323231033 36 36 36 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 -0.0441231274 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383925 0.000000 4.590564 6.701039 0.000000 3.039696 6.798174 2.271907 0.000000 4.274618 6.526319 2.939834 3.703130 0.000000 4.173784 5.893114 4.048891 4.539103 1.363728 0.000000 6.157615 6.826556 4.217300 5.656390 2.193486 2.261271 0.000000 3.208126 6.096453 1.412081 1.428144 2.478841 3.353050 4.281035 0.000000 5.039866 7.136259 1.449356 2.337740 4.349837 5.406309 5.630748 2.296957 0.000000 4.391788 7.593200 2.292411 1.446233 4.634320 5.653166 6.352216 2.333904 1.523204 0.000000 3.469440 6.804628 2.382692 2.408571 1.454739 2.461479 3.603896 1.539970 3.564098 3.446620 0.000000 2.776651 4.561213 2.431779 2.448003 2.929162 3.228826 4.357371 1.537248 3.125106 3.379553 2.553063 0.000000 6.522449 8.378253 2.421796 3.678737 5.250238 6.435783 6.208147 3.617452 1.515372 2.577645 4.611982 4.533606 0.000000 7.341490 9.143057 3.790424 4.505750 6.691005 7.839137 7.714157 4.793138 2.522789 3.144226 5.920883 5.586145 1.531006 0.000000 1.765914 4.011560 3.751443 3.034204 3.697316 3.574611 5.199910 2.594661 4.293492 4.192545 3.275141 1.399896 5.774411 6.685434 0.000000 4.045329 4.015275 2.737500 3.597698 3.394401 3.601373 4.107008 2.526523 3.404893 4.170703 3.497638 1.398075 4.580817 5.646099 2.387434 0.000000 2.683028 2.719694 4.864311 4.371069 4.664110 4.230281 5.764523 3.874719 5.354046 5.414752 4.531873 2.442358 6.796278 7.639442 1.392390 2.776642 0.000000 4.543409 2.729656 4.120904 4.785473 4.421288 4.249957 4.782665 3.828236 4.661880 5.398413 4.695496 2.442014 5.801295 6.736161 2.780147 1.390190 2.422602 0.000000 5.520841 7.027991 3.094896 4.541317 1.344630 2.210857 1.326578 3.231725 4.531095 5.162106 2.518330 3.697444 5.102896 6.620619 4.702784 3.713581 5.546058 4.720229 0.000000 3.984131 1.762058 4.989081 5.075254 4.950521 4.516547 5.564287 4.334559 5.484384 5.904946 5.099188 2.799178 6.786438 7.641805 2.391079 2.387561 1.388600 1.388249 5.534303 0.000000 5.395587 6.103472 4.618464 5.579834 2.095565 1.320424 1.362969 4.259012 6.023383 6.534680 3.491446 4.048694 6.871674 8.332548 4.545905 3.985413 4.976765 4.459043 2.100225 4.923038 0.000000 5.022921 6.412455 2.078734 2.789453 4.808778 5.676449 5.948902 2.689680 1.096390 2.163992 4.150595 2.954868 2.162196 2.786704 4.037584 2.978479 4.883878 4.041041 5.009427 4.864170 6.246817 0.000000 5.055313 8.608551 2.775331 2.080877 4.912814 6.054255 6.650860 2.950258 2.174864 1.094105 3.670208 4.243894 2.688082 3.212265 5.065995 5.062950 6.357518 6.355235 5.374310 6.892703 6.931527 3.057679 0.000000 4.568569 7.684624 3.229596 2.069053 5.574062 6.483660 7.303081 3.154241 2.197581 1.089491 4.367915 3.874888 3.143477 3.222246 4.461621 4.646771 5.563618 5.716996 6.161761 6.092783 7.404909 2.411579 1.790412 0.000000 2.801729 6.808444 3.323023 2.631359 2.068379 2.558028 4.239715 2.171009 4.337958 3.917571 1.086312 2.861916 5.501927 6.703941 3.101355 4.020002 4.348686 5.052636 3.342996 5.166600 3.802856 4.843752 4.145857 4.692295 0.000000 4.305570 7.849551 2.531580 2.662406 2.085968 3.279961 4.007771 2.142488 3.594050 3.383025 1.089172 3.471849 4.364277 5.671402 4.277017 4.343406 5.576162 5.625846 2.769583 6.126548 4.157789 4.411259 3.275738 4.395638 1.776056 0.000000 7.022454 8.219119 2.643840 4.388807 5.290550 6.423654 5.860654 3.999142 2.130175 3.487784 4.944292 4.710699 1.093970 2.165547 6.041187 4.440989 6.932813 5.572233 4.901739 6.712186 6.654498 2.477713 3.702290 4.072700 5.924241 4.781793 0.000000 6.763492 9.097376 2.630632 3.813521 5.125632 6.416577 6.132547 3.783568 2.133036 2.789449 4.450645 4.967184 1.094810 2.170966 6.203729 5.172813 7.342693 6.481689 4.938241 7.440404 6.865511 3.053639 2.482592 3.533102 5.351343 3.955542 1.765219 0.000000 7.168970 9.526493 4.133202 4.302435 6.954474 8.109988 8.229168 4.902468 2.810710 2.858036 5.988371 5.803060 2.182560 1.093981 6.766622 6.102663 7.801057 7.225453 7.055528 7.984873 8.747841 3.184897 2.747635 2.738178 6.646837 5.676081 3.082152 2.520403 0.000000 8.385474 10.056428 4.586719 5.497912 7.407717 8.605407 8.254145 5.709239 3.470050 4.140387 6.724954 6.549051 2.170744 1.092577 7.705503 6.515275 8.651344 7.595375 7.183677 8.582642 9.001313 3.774608 4.039211 4.267201 7.565155 6.373894 2.492772 2.521938 1.766377 0.000000 7.362954 8.642162 4.114769 4.777550 7.051479 8.085387 8.012012 5.033379 2.774036 3.503868 6.334283 5.539892 2.178923 1.094207 6.567231 5.454869 7.363908 6.378633 7.013768 7.261636 8.558323 2.589138 3.859916 3.358032 7.081995 6.258044 2.532918 3.084201 1.769587 1.768257 0.000000 4.911206 4.865862 2.321202 3.841320 3.415697 3.893847 3.819673 2.684730 3.027802 4.121420 3.627394 2.138192 3.924192 5.082405 3.367948 1.081366 3.857964 2.136456 3.361952 3.366661 4.063629 2.695603 4.910498 4.712095 4.386980 4.273910 3.592192 4.517284 5.685523 5.839810 4.949650 0.000000 2.788467 2.862651 5.840531 5.065620 5.463532 4.890841 6.611141 4.745711 6.284039 6.175079 5.281259 3.418640 7.757749 8.536576 2.152805 3.857869 1.081255 3.403532 6.440308 2.154394 5.686077 5.820411 7.094542 6.227617 4.908751 6.322015 7.954921 8.285631 8.616788 9.574080 8.244564 4.939171 0.000000 5.625012 2.879290 4.718524 5.692099 5.094180 4.922717 5.034598 4.679105 5.214241 6.149864 5.530309 3.418996 6.159584 7.058768 3.862072 2.152842 3.404056 1.081952 5.142769 2.154363 4.866233 4.530671 7.091252 6.469391 5.987879 6.400797 5.752280 6.894452 7.674417 7.823944 6.628556 2.467042 4.299488 0.000000 6.093911 7.737831 2.821144 4.559097 2.130477 3.237091 2.152834 3.370130 4.150776 4.891770 2.842033 4.125263 4.429845 5.960324 5.296073 4.105137 6.235216 5.242826 1.077744 6.192465 3.157028 4.764497 4.965777 5.935844 3.823821 2.738734 4.187808 4.144589 6.436524 6.409503 6.455835 3.522275 7.181200 5.600965 0.000000 5.936851 6.011941 5.616795 6.502890 3.135975 2.099159 2.154227 5.201679 6.990535 7.510303 4.478907 4.779160 7.868160 9.310904 5.075034 4.609036 5.249791 4.790140 3.141786 5.103492 1.078809 7.122834 7.956629 8.333930 4.653633 5.191162 7.603674 7.909473 9.748718 9.986469 9.475987 4.780527 5.841166 5.093998 4.169998 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087937 0.1979622 0.1712822 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= 568 RedAO= T EigKep= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.92D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93670392551 -1777.93670393 1 1.772221238635e+03 -8.240072866118e+03 2.662620325094e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0115 247.40 0.0019 0.000 83 86 0.15321 84 86 -0.40229 85 86 -0.10300 85 87 0.54209 -1777.75253453 2 Singlet-A 5.4763 226.40 0.0866 0.000 83 86 0.36316 84 87 0.22046 85 86 0.54067 3 Singlet-A 5.5235 224.47 0.0407 0.000 82 86 0.11876 83 86 0.51757 84 86 0.28350 84 87 -0.19090 85 86 -0.30742 4 Singlet-A 5.6257 220.39 0.0076 0.000 83 87 0.62142 84 87 0.30778 5 Singlet-A 5.7457 215.78 0.0022 0.000 85 88 0.34034 85 89 0.60160 6 Singlet-A 5.9537 208.25 0.1744 0.000 81 86 -0.10384 82 86 0.49467 82 87 -0.11631 83 86 -0.19807 83 87 -0.13100 84 86 0.25246 84 87 0.16123 85 87 0.23723 7 Singlet-A 5.9966 206.76 0.0144 0.000 85 88 0.60094 85 89 -0.34169 8 Singlet-A 6.0113 206.25 0.0940 0.000 82 86 0.27859 82 87 0.35851 83 87 -0.15759 84 86 -0.23422 84 87 0.27376 84 88 -0.12338 84 89 -0.15906 85 86 -0.12102 85 87 -0.21900 9 Singlet-A 6.0192 205.98 0.0200 0.000 82 87 0.15416 83 89 -0.19223 84 87 0.12147 84 88 0.27471 84 89 0.53132 10 Singlet-A 6.1018 203.19 0.1803 0.000 81 86 0.46081 82 86 0.30552 82 87 -0.16775 83 87 0.15546 83 88 -0.11030 84 86 -0.16640 84 87 -0.21208 85 86 0.10863 85 87 -0.11704 PT37456.300S Fri Aug 27 21:36:49 2021 GINC-CIBELES2-330 PAULAPLA 27-Aug-2021 0 Electronic spectrum etaconazole_RS CONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9367039 RMSD=5.437e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8557384434 -1.3472227179 2.582128262 0 4.24724713 -1.6132066492 -1.5908282124 0 -2.0585246338 0.3824222115 -0.5144308426 0 -1.8739043343 -0.9760564078 1.2972020451 0 -0.337174369 2.3588071859 0.8172889715 0 0.9954564395 2.5323159257 1.0491146373 0 0.3021930363 3.8750651509 -0.6330736651 0 -1.2076444731 0.0518119824 0.5629138725 0 -2.804662483 -0.8163541603 -0.841305115 0 -3.0356688407 -1.3991112589 0.5469244144 0 -1.0925921793 1.2962483435 1.4627178828 0 0.1630982625 -0.425180802 0.0562856845 0 -4.0486428834 -0.4417136603 -1.6213755438 0 -4.8873551409 -1.671439828 -1.9795858659 0 1.1288674105 -1.0350886491 0.8656129319 0 0.5113043256 -0.1761311576 -1.2746318529 0 2.3762618664 -1.4085872509 0.3724032619 0 1.7492758351 -0.5322315564 -1.7973635151 0 -0.7226707282 3.1558097206 -0.1947429617 0 2.6682394647 -1.1504674469 -0.9603886697 0 1.326036962 3.4514934957 0.1606621183 0 -2.1618426972 -1.4804064052 -1.4311253421 0 -3.9347961749 -0.9812365022 1.0095442739 0 -3.0785105917 -2.4876917879 0.5590527009 0 -0.5923063473 1.0438470791 2.393352848 0 -2.1004198292 1.6493811715 1.6769062969 0 -3.7402550147 0.0803144582 -2.5319547171 0 -4.6368329099 0.260816656 -1.0221322657 0 -5.2485857049 -2.1834634506 -1.0828486335 0 -5.7585207762 -1.3821836758 -2.5721451563 0 -4.3046843982 -2.3886866365 -2.5655390871 0 -0.2090658862 0.3135861073 -1.9154098205 0 3.1024113734 -1.8813187297 1.0191979565 0 1.9896729674 -0.3276958223 -2.8322524262 0 -1.7356691311 3.184635885 -0.5615338073 0 2.3323126701 3.8332197295 0.0863419521 Gaussian 16 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF7/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF7 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 2 2 2 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 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1096 A 970 A 970 1417 1096 85 85 2027.3323231033 36 36 36 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 -0.0441231274 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383925 0.000000 4.590564 6.701039 0.000000 3.039696 6.798174 2.271907 0.000000 4.274618 6.526319 2.939834 3.703130 0.000000 4.173784 5.893114 4.048891 4.539103 1.363728 0.000000 6.157615 6.826556 4.217300 5.656390 2.193486 2.261271 0.000000 3.208126 6.096453 1.412081 1.428144 2.478841 3.353050 4.281035 0.000000 5.039866 7.136259 1.449356 2.337740 4.349837 5.406309 5.630748 2.296957 0.000000 4.391788 7.593200 2.292411 1.446233 4.634320 5.653166 6.352216 2.333904 1.523204 0.000000 3.469440 6.804628 2.382692 2.408571 1.454739 2.461479 3.603896 1.539970 3.564098 3.446620 0.000000 2.776651 4.561213 2.431779 2.448003 2.929162 3.228826 4.357371 1.537248 3.125106 3.379553 2.553063 0.000000 6.522449 8.378253 2.421796 3.678737 5.250238 6.435783 6.208147 3.617452 1.515372 2.577645 4.611982 4.533606 0.000000 7.341490 9.143057 3.790424 4.505750 6.691005 7.839137 7.714157 4.793138 2.522789 3.144226 5.920883 5.586145 1.531006 0.000000 1.765914 4.011560 3.751443 3.034204 3.697316 3.574611 5.199910 2.594661 4.293492 4.192545 3.275141 1.399896 5.774411 6.685434 0.000000 4.045329 4.015275 2.737500 3.597698 3.394401 3.601373 4.107008 2.526523 3.404893 4.170703 3.497638 1.398075 4.580817 5.646099 2.387434 0.000000 2.683028 2.719694 4.864311 4.371069 4.664110 4.230281 5.764523 3.874719 5.354046 5.414752 4.531873 2.442358 6.796278 7.639442 1.392390 2.776642 0.000000 4.543409 2.729656 4.120904 4.785473 4.421288 4.249957 4.782665 3.828236 4.661880 5.398413 4.695496 2.442014 5.801295 6.736161 2.780147 1.390190 2.422602 0.000000 5.520841 7.027991 3.094896 4.541317 1.344630 2.210857 1.326578 3.231725 4.531095 5.162106 2.518330 3.697444 5.102896 6.620619 4.702784 3.713581 5.546058 4.720229 0.000000 3.984131 1.762058 4.989081 5.075254 4.950521 4.516547 5.564287 4.334559 5.484384 5.904946 5.099188 2.799178 6.786438 7.641805 2.391079 2.387561 1.388600 1.388249 5.534303 0.000000 5.395587 6.103472 4.618464 5.579834 2.095565 1.320424 1.362969 4.259012 6.023383 6.534680 3.491446 4.048694 6.871674 8.332548 4.545905 3.985413 4.976765 4.459043 2.100225 4.923038 0.000000 5.022921 6.412455 2.078734 2.789453 4.808778 5.676449 5.948902 2.689680 1.096390 2.163992 4.150595 2.954868 2.162196 2.786704 4.037584 2.978479 4.883878 4.041041 5.009427 4.864170 6.246817 0.000000 5.055313 8.608551 2.775331 2.080877 4.912814 6.054255 6.650860 2.950258 2.174864 1.094105 3.670208 4.243894 2.688082 3.212265 5.065995 5.062950 6.357518 6.355235 5.374310 6.892703 6.931527 3.057679 0.000000 4.568569 7.684624 3.229596 2.069053 5.574062 6.483660 7.303081 3.154241 2.197581 1.089491 4.367915 3.874888 3.143477 3.222246 4.461621 4.646771 5.563618 5.716996 6.161761 6.092783 7.404909 2.411579 1.790412 0.000000 2.801729 6.808444 3.323023 2.631359 2.068379 2.558028 4.239715 2.171009 4.337958 3.917571 1.086312 2.861916 5.501927 6.703941 3.101355 4.020002 4.348686 5.052636 3.342996 5.166600 3.802856 4.843752 4.145857 4.692295 0.000000 4.305570 7.849551 2.531580 2.662406 2.085968 3.279961 4.007771 2.142488 3.594050 3.383025 1.089172 3.471849 4.364277 5.671402 4.277017 4.343406 5.576162 5.625846 2.769583 6.126548 4.157789 4.411259 3.275738 4.395638 1.776056 0.000000 7.022454 8.219119 2.643840 4.388807 5.290550 6.423654 5.860654 3.999142 2.130175 3.487784 4.944292 4.710699 1.093970 2.165547 6.041187 4.440989 6.932813 5.572233 4.901739 6.712186 6.654498 2.477713 3.702290 4.072700 5.924241 4.781793 0.000000 6.763492 9.097376 2.630632 3.813521 5.125632 6.416577 6.132547 3.783568 2.133036 2.789449 4.450645 4.967184 1.094810 2.170966 6.203729 5.172813 7.342693 6.481689 4.938241 7.440404 6.865511 3.053639 2.482592 3.533102 5.351343 3.955542 1.765219 0.000000 7.168970 9.526493 4.133202 4.302435 6.954474 8.109988 8.229168 4.902468 2.810710 2.858036 5.988371 5.803060 2.182560 1.093981 6.766622 6.102663 7.801057 7.225453 7.055528 7.984873 8.747841 3.184897 2.747635 2.738178 6.646837 5.676081 3.082152 2.520403 0.000000 8.385474 10.056428 4.586719 5.497912 7.407717 8.605407 8.254145 5.709239 3.470050 4.140387 6.724954 6.549051 2.170744 1.092577 7.705503 6.515275 8.651344 7.595375 7.183677 8.582642 9.001313 3.774608 4.039211 4.267201 7.565155 6.373894 2.492772 2.521938 1.766377 0.000000 7.362954 8.642162 4.114769 4.777550 7.051479 8.085387 8.012012 5.033379 2.774036 3.503868 6.334283 5.539892 2.178923 1.094207 6.567231 5.454869 7.363908 6.378633 7.013768 7.261636 8.558323 2.589138 3.859916 3.358032 7.081995 6.258044 2.532918 3.084201 1.769587 1.768257 0.000000 4.911206 4.865862 2.321202 3.841320 3.415697 3.893847 3.819673 2.684730 3.027802 4.121420 3.627394 2.138192 3.924192 5.082405 3.367948 1.081366 3.857964 2.136456 3.361952 3.366661 4.063629 2.695603 4.910498 4.712095 4.386980 4.273910 3.592192 4.517284 5.685523 5.839810 4.949650 0.000000 2.788467 2.862651 5.840531 5.065620 5.463532 4.890841 6.611141 4.745711 6.284039 6.175079 5.281259 3.418640 7.757749 8.536576 2.152805 3.857869 1.081255 3.403532 6.440308 2.154394 5.686077 5.820411 7.094542 6.227617 4.908751 6.322015 7.954921 8.285631 8.616788 9.574080 8.244564 4.939171 0.000000 5.625012 2.879290 4.718524 5.692099 5.094180 4.922717 5.034598 4.679105 5.214241 6.149864 5.530309 3.418996 6.159584 7.058768 3.862072 2.152842 3.404056 1.081952 5.142769 2.154363 4.866233 4.530671 7.091252 6.469391 5.987879 6.400797 5.752280 6.894452 7.674417 7.823944 6.628556 2.467042 4.299488 0.000000 6.093911 7.737831 2.821144 4.559097 2.130477 3.237091 2.152834 3.370130 4.150776 4.891770 2.842033 4.125263 4.429845 5.960324 5.296073 4.105137 6.235216 5.242826 1.077744 6.192465 3.157028 4.764497 4.965777 5.935844 3.823821 2.738734 4.187808 4.144589 6.436524 6.409503 6.455835 3.522275 7.181200 5.600965 0.000000 5.936851 6.011941 5.616795 6.502890 3.135975 2.099159 2.154227 5.201679 6.990535 7.510303 4.478907 4.779160 7.868160 9.310904 5.075034 4.609036 5.249791 4.790140 3.141786 5.103492 1.078809 7.122834 7.956629 8.333930 4.653633 5.191162 7.603674 7.909473 9.748718 9.986469 9.475987 4.780527 5.841166 5.093998 4.169998 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087937 0.1979622 0.1712822 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= 970 RedAO= T EigKep= 1.02D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.70D-07 NBFU= 967 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= 1087 1087 1087 1087 1087 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94079100406 -1778.00466303793 -0.063872033866 -1778.00460314523 0.000059892698 -1778.00511572102 -0.000512575794 -1778.00515069249 -0.000034971469 -1778.00515470098 -0.000004008488 -1778.00515522676 -0.000000525785 -1778.00515526640 -0.000000039639 -1778.00515527113 -0.000000004723 -1778.00515527161 -0.000000000486 -1778.00515527153 0.000000000081 -1778.00515527156 -0.000000000030 -1778.00515527 12 1.771909282350e+03 -8.240182597559e+03 2.662973561473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT34885.500S Fri Aug 27 22:01:06 2021 GINC-CIBELES2-330 PAULAPLA 27-Aug-2021 0 Single Point etaconazole_RSCONF7 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0051553 RMSD=6.882e-09 Dipole=-2.6065412,-1.0968826,-0.7375601 Quadrupole=10.2085445,-9.8008178,-0.4077266,0.7884952,1.780221,4.8364943 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8557384434 -1.3472227179 2.582128262 0 4.24724713 -1.6132066492 -1.5908282124 0 -2.0585246338 0.3824222115 -0.5144308426 0 -1.8739043343 -0.9760564078 1.2972020451 0 -0.337174369 2.3588071859 0.8172889715 0 0.9954564395 2.5323159257 1.0491146373 0 0.3021930363 3.8750651509 -0.6330736651 0 -1.2076444731 0.0518119824 0.5629138725 0 -2.804662483 -0.8163541603 -0.841305115 0 -3.0356688407 -1.3991112589 0.5469244144 0 -1.0925921793 1.2962483435 1.4627178828 0 0.1630982625 -0.425180802 0.0562856845 0 -4.0486428834 -0.4417136603 -1.6213755438 0 -4.8873551409 -1.671439828 -1.9795858659 0 1.1288674105 -1.0350886491 0.8656129319 0 0.5113043256 -0.1761311576 -1.2746318529 0 2.3762618664 -1.4085872509 0.3724032619 0 1.7492758351 -0.5322315564 -1.7973635151 0 -0.7226707282 3.1558097206 -0.1947429617 0 2.6682394647 -1.1504674469 -0.9603886697 0 1.326036962 3.4514934957 0.1606621183 0 -2.1618426972 -1.4804064052 -1.4311253421 0 -3.9347961749 -0.9812365022 1.0095442739 0 -3.0785105917 -2.4876917879 0.5590527009 0 -0.5923063473 1.0438470791 2.393352848 0 -2.1004198292 1.6493811715 1.6769062969 0 -3.7402550147 0.0803144582 -2.5319547171 0 -4.6368329099 0.260816656 -1.0221322657 0 -5.2485857049 -2.1834634506 -1.0828486335 0 -5.7585207762 -1.3821836758 -2.5721451563 0 -4.3046843982 -2.3886866365 -2.5655390871 0 -0.2090658862 0.3135861073 -1.9154098205 0 3.1024113734 -1.8813187297 1.0191979565 0 1.9896729674 -0.3276958223 -2.8322524262 0 -1.7356691311 3.184635885 -0.5615338073 0 2.3323126701 3.8332197295 0.0863419521