Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF54 water EM64L-G16RevC.01 21-Jul-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-2556773/Gau-56180.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2556773/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/water/CONF54/opt- #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_RR CONF54 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 1.7316 1.7274 1.399 1.4274 1.399 1.4174 1.3366 1.4383 1.3342 1.3071 1.3101 1.3469 1.5385 1.5249 1.5201 1.5191 1.0927 1.0905 1.0946 1.0873 1.0897 1.3941 1.3913 1.5198 1.0932 1.0944 1.0901 1.0916 1.09 1.3871 1.3844 1.0799 1.3833 1.0809 1.383 1.0808 1.078 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 110.0641 109.3029 122.1776 109.6644 127.5831 102.2573 101.8859 107.0221 107.2932 111.4816 112.1963 110.0376 108.7984 101.8348 112.5149 107.0748 114.1186 111.2567 109.6459 103.6068 108.7437 111.2624 113.0051 112.0488 108.1217 111.444 108.4002 108.627 111.3482 109.2931 107.6151 123.326 119.4769 117.1435 113.3991 107.0396 110.1621 109.1712 110.5115 106.2441 112.306 111.1642 110.8069 107.6104 107.233 107.4958 121.9515 116.2225 121.8193 122.2738 119.5522 118.1736 119.0235 120.2382 120.7379 118.7827 120.1172 121.0999 110.6092 123.0579 126.3083 119.1654 119.889 120.9435 115.5713 121.4029 123.0211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9.7025 130.3071 -110.6665 -23.4377 99.1649 -140.3011 9.8595 -107.5713 131.1458 -23.881 -144.3288 96.6921 172.7159 0.8005 -88.0348 34.8427 151.5018 82.345 -154.7775 -38.1184 -1.1769 -179.4733 -172.5379 9.1657 -0.1982 179.0314 0.9653 179.1935 -0.4736 -179.6894 -58.999 179.8275 61.0722 58.2701 -62.9034 178.3413 -179.738 59.0885 -59.6668 166.7572 -15.9842 48.1767 -134.5648 -75.1168 102.1418 28.0962 145.6091 -91.9427 -93.4024 24.1106 146.5587 141.8879 -100.5992 21.849 62.1393 -177.4052 -62.3047 177.5328 -62.0117 53.0887 -56.9039 63.5516 178.6521 -0.4191 178.602 -177.7372 1.2839 -178.6513 1.14 -1.2253 178.566 -62.9742 57.6561 177.1277 177.7849 -61.5848 57.8868 61.2803 -178.0894 -58.6178 178.5719 -1.191 -0.5022 179.7349 0.3797 -179.7573 -179.4144 0.4486 -179.8801 -0.4021 -0.1184 179.3596 179.9373 0.463 0.0757 -179.3986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2034.7432304876 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= 2.08D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.84D-07 NBFU= 565 Berny optimization. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00374 0.00587 0.00636 0.00719 0.01062 0.01233 0.01560 0.01775 0.02039 0.02184 0.02254 0.02270 0.02283 0.02301 0.02305 0.02320 0.02577 0.02670 0.02701 0.03303 0.03460 0.03751 0.04472 0.04915 0.05002 0.05088 0.05302 0.05517 0.05580 0.05664 0.06131 0.07190 0.07699 0.08456 0.09433 0.09826 0.10757 0.11079 0.11324 0.12360 0.12992 0.15280 0.15770 0.15890 0.15998 0.16000 0.16001 0.16013 0.16029 0.16054 0.17078 0.19379 0.20335 0.22108 0.22338 0.22675 0.23130 0.24012 0.24638 0.24876 0.25001 0.26050 0.27184 0.27841 0.28724 0.30413 0.30485 0.32490 0.32730 0.33913 0.34339 0.34472 0.34484 0.34639 0.34730 0.34826 0.34843 0.34987 0.35208 0.35882 0.35907 0.36029 0.36143 0.36233 0.37151 0.37738 0.38760 0.40093 0.41579 0.43273 0.43696 0.45306 0.46099 0.47921 0.48285 0.48687 0.49455 0.53668 0.54544 0.55280 0.60398 0.63489 -7.36851554e-08 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 3.33733 3.32943 2.68180 2.74602 2.68883 2.72477 2.57660 2.74340 2.54122 2.49598 2.50690 2.57628 2.92124 2.89903 2.87790 2.88068 2.06301 2.05855 2.06600 2.05346 2.05924 2.64795 2.64107 2.88784 2.06993 2.06915 2.06437 2.06882 2.06608 2.63216 2.62711 2.04100 2.62356 2.04318 2.62331 2.04461 2.03616 2.03857 1.91224 1.89422 2.12818 1.91046 2.23484 1.79091 1.79149 1.86048 1.86436 1.95030 1.95964 1.91568 1.91294 1.76945 1.95470 1.84963 1.99882 1.94805 1.93206 1.80249 1.88057 1.92367 1.98173 1.95441 1.91630 1.94887 1.88680 1.89749 1.93786 1.88829 1.90381 2.16418 2.07471 2.04385 1.97415 1.87002 1.89997 1.91559 1.93189 1.86827 1.94638 1.93382 1.93522 1.88188 1.88066 1.88342 2.13542 2.01951 2.12825 2.13522 2.06978 2.07818 2.07123 2.10119 2.11076 2.06821 2.10418 2.11080 1.92702 2.14280 2.21327 2.07500 2.08884 2.11933 2.00475 2.12498 2.15340 0.18044 2.27875 -1.91244 -0.46024 1.67857 -2.49611 0.20284 -1.83296 2.31796 -0.48127 -2.58314 1.60931 3.01581 0.01227 -1.59486 0.54178 2.60631 1.38122 -2.76533 -0.70080 -0.01696 3.13789 -3.00971 0.14514 -0.00397 3.12652 0.01344 3.14111 -0.00575 -3.13603 -1.08954 3.08654 0.99792 0.94393 -1.16317 3.03139 3.07776 0.97066 -1.11797 2.95128 -0.22323 0.89114 -2.28337 -1.26870 1.83998 0.55904 2.59041 -1.51029 -1.54902 0.48235 2.66483 2.52154 -1.73028 0.45220 1.12223 -3.04772 -1.03296 3.12454 -1.04541 0.96935 -0.93780 1.17543 -3.09300 -0.00112 3.13484 -3.11033 0.02562 -3.13335 0.01195 -0.02241 3.12289 -1.05131 1.04511 3.13607 -3.13856 -1.04215 1.04882 1.08620 -3.10057 -1.00961 3.12391 -0.01544 -0.01240 3.13143 0.00599 -3.13484 -3.13933 0.00303 -3.14084 -0.00524 -0.00150 3.13410 -3.13925 0.00838 0.00157 -3.13397 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 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-0.00003 0.00005 -0.00002 -0.00005 0.00001 0.00004 0.00001 -0.00009 0.00003 -0.00004 0.00004 0.00006 0.00000 0.00001 -0.00001 -0.00006 -0.00000 0.00004 -0.00005 0.00002 -0.00009 0.00007 0.00000 0.00000 -0.00004 0.00001 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00000 0.00003 0.00004 -0.00006 -0.00005 0.00003 0.00000 -0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00003 -0.00000 -0.00008 -0.00001 -0.00001 0.00023 0.00026 0.00026 -0.00011 -0.00016 -0.00021 0.00026 0.00036 0.00037 -0.00027 -0.00031 -0.00006 -0.00006 -0.00006 -0.00001 -0.00001 -0.00001 0.00009 0.00019 0.00004 0.00015 0.00044 0.00002 0.00017 0.00006 -0.00040 0.00003 -0.00009 -0.00006 -0.00009 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00001 -0.00004 -0.00028 -0.00035 -0.00036 -0.00032 -0.00039 -0.00040 -0.00025 -0.00033 -0.00033 0.00022 0.00021 0.00020 0.00030 0.00029 0.00028 0.00020 0.00019 0.00018 0.00006 0.00003 0.00009 0.00006 -0.00007 -0.00012 -0.00010 -0.00015 -0.00013 -0.00014 -0.00011 -0.00017 -0.00018 -0.00015 -0.00016 -0.00017 -0.00014 -0.00002 0.00002 0.00000 0.00004 0.00008 0.00000 0.00013 0.00005 0.00004 -0.00003 -0.00000 -0.00007 -0.00008 -0.00001 -0.00000 0.00006 3.33736 3.32947 2.68181 2.74599 2.68884 2.72476 2.57659 2.74341 2.54121 2.49596 2.50686 2.57627 2.92126 2.89897 2.87797 2.88070 2.06302 2.05855 2.06598 2.05346 2.05924 2.64798 2.64107 2.88787 2.06992 2.06915 2.06435 2.06882 2.06608 2.63219 2.62712 2.04102 2.62358 2.04317 2.62331 2.04460 2.03616 2.03858 1.91226 1.89425 2.12815 1.91051 2.23482 1.79086 1.79150 1.86052 1.86437 1.95022 1.95967 1.91564 1.91297 1.76952 1.95470 1.84964 1.99881 1.94799 1.93206 1.80253 1.88052 1.92369 1.98165 1.95448 1.91630 1.94887 1.88676 1.89750 1.93788 1.88828 1.90383 2.16420 2.07469 2.04385 1.97418 1.87006 1.89991 1.91554 1.93192 1.86827 1.94636 1.93385 1.93524 1.88187 1.88064 1.88341 2.13544 2.01948 2.12826 2.13521 2.06976 2.07820 2.07121 2.10121 2.11076 2.06822 2.10418 2.11079 1.92699 2.14283 2.21328 2.07500 2.08882 2.11934 2.00477 2.12495 2.15340 0.18036 2.27874 -1.91245 -0.46001 1.67883 -2.49585 0.20274 -1.83312 2.31775 -0.48101 -2.58279 1.60968 3.01554 0.01196 -1.59492 0.54172 2.60625 1.38121 -2.76534 -0.70081 -0.01687 3.13808 -3.00966 0.14529 -0.00353 3.12654 0.01361 3.14118 -0.00614 -3.13600 -1.08963 3.08649 0.99783 0.94391 -1.16315 3.03138 3.07774 0.97068 -1.11798 2.95129 -0.22325 0.89117 -2.28336 -1.26871 1.83994 0.55876 2.59005 -1.51065 -1.54934 0.48196 2.66444 2.52128 -1.73061 0.45187 1.12245 -3.04751 -1.03276 3.12484 -1.04512 0.96963 -0.93760 1.17562 -3.09281 -0.00106 3.13487 -3.11025 0.02568 -3.13342 0.01183 -0.02251 3.12274 -1.05143 1.04497 3.13596 -3.13873 -1.04232 1.04866 1.08604 -3.10074 -1.00975 3.12389 -0.01543 -0.01239 3.13148 0.00607 -3.13484 -3.13920 0.00308 -3.14080 -0.00527 -0.00150 3.13403 -3.13933 0.00837 0.00157 -3.13391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001090 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.678045e-08 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 1.766 1.7619 1.4191 1.4531 1.4229 1.4419 1.3635 1.4517 1.3448 1.3208 1.3266 1.3633 1.5459 1.5341 1.5229 1.5244 1.0917 1.0893 1.0933 1.0866 1.0897 1.4012 1.3976 1.5282 1.0954 1.0949 1.0924 1.0948 1.0933 1.3929 1.3902 1.0801 1.3883 1.0812 1.3882 1.082 1.0775 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 36 109.5633 108.5308 121.9356 109.4615 128.047 102.6116 102.6449 106.5975 106.8202 111.7442 112.2789 109.7603 109.6032 101.3823 111.9962 105.976 114.5239 111.6151 110.6989 103.2751 107.7485 110.2182 113.5449 111.9796 109.7958 111.6618 108.1059 108.7181 111.0312 108.1909 109.0804 123.9984 118.8721 117.1041 113.1105 107.1443 108.8603 109.755 110.689 107.0441 111.5195 110.7997 110.8798 107.824 107.7537 107.9121 122.3503 115.7092 121.9398 122.3389 118.5897 119.0711 118.6725 120.3895 120.9379 118.4998 120.5604 120.9398 110.4104 122.7737 126.811 118.8888 119.6816 121.4287 114.8635 121.7525 123.3808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10.3386 130.5628 -109.5748 -26.3697 96.1752 -143.0166 11.622 -105.0208 132.809 -27.5747 -148.0031 92.2068 172.7934 0.703 -91.3789 31.0414 149.3303 79.1379 -158.4418 -40.1529 -0.9716 179.7878 -172.4435 8.3159 -0.2274 179.1362 0.7701 179.9725 -0.3293 -179.6813 -62.4259 176.846 57.1765 54.0832 -66.6449 173.6857 176.3426 55.6145 -64.0549 169.0958 -12.7899 51.0583 -130.8274 -72.6913 105.423 32.0308 148.4194 -86.5333 -88.7522 27.6364 152.6837 144.4735 -99.1379 25.9094 64.2992 -174.6214 -59.1842 179.0231 -59.8974 55.5398 -53.7322 67.3472 -177.2156 -0.0641 179.6131 -178.2091 1.4681 -179.5278 0.6845 -1.2839 178.9284 -60.2354 59.8804 179.6837 -179.8262 -59.7105 60.0928 62.2346 -177.6496 -57.8463 178.9869 -0.8848 -0.7104 179.4179 0.3432 -179.6131 -179.8701 0.1736 -179.9567 -0.3003 -0.0857 179.5706 -179.866 0.4804 0.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0452450663 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 5.325998 0.000000 4.521562 6.661827 0.000000 2.930722 6.690270 2.249524 0.000000 4.470035 8.108172 2.808182 2.892925 0.000000 4.559769 8.906390 3.775444 3.117099 1.336616 0.000000 6.513631 10.136208 4.038887 4.458547 2.174148 2.245518 0.000000 3.154332 6.044876 1.399015 1.398999 2.460420 3.252289 4.278527 0.000000 5.069288 7.453624 1.427371 2.309387 3.560583 4.167211 4.315299 2.316203 0.000000 4.311689 7.745020 2.288658 1.417375 3.265481 3.400746 4.151579 2.297194 1.520064 0.000000 3.442722 6.686192 2.367278 2.439379 1.438263 2.429543 3.566078 1.538536 3.465199 3.311447 0.000000 2.738053 4.520856 2.417695 2.396797 3.777969 4.581022 5.729142 1.524950 3.338061 3.475069 2.490910 0.000000 5.570895 7.059741 2.450611 3.188820 4.990967 5.609679 5.819430 3.237082 1.519061 2.550537 4.636014 3.675006 0.000000 6.642019 7.150360 3.014916 4.446666 5.752800 6.594535 6.449606 4.091965 2.539871 3.907045 5.348216 4.316830 1.519778 0.000000 1.731578 3.975562 3.723156 2.952396 4.540423 5.088555 6.626675 2.570027 4.481005 4.253736 3.220578 1.394116 4.729505 5.506519 0.000000 4.000159 3.977422 2.745715 3.557965 4.658813 5.662730 6.436929 2.519801 3.723441 4.340469 3.413139 1.391343 3.709427 3.850703 2.376816 0.000000 2.654277 2.688235 4.837285 4.284550 5.840263 6.439930 7.942354 3.846652 5.604445 5.519937 4.459223 2.430421 5.587436 6.166182 1.387148 2.761011 0.000000 4.497011 2.697713 4.122581 4.727672 5.932800 6.907032 7.781095 3.813045 5.011462 5.587663 4.601440 2.430924 4.744375 4.726573 2.767594 1.384392 2.407012 0.000000 5.734005 8.937458 3.024000 3.792729 1.334222 2.183327 1.310065 3.269045 3.659886 3.736853 2.487878 4.625066 5.128355 5.655007 5.604497 5.234142 6.861302 6.556978 0.000000 3.950254 1.727420 4.981297 5.004198 6.422445 7.226375 8.437279 4.317505 5.809379 6.071487 5.016652 2.793461 5.578259 5.818228 2.387409 2.381795 1.383325 1.382996 7.258553 0.000000 5.835201 10.044038 4.332202 4.039353 2.058378 1.307114 1.346856 4.182095 4.522103 3.897431 3.444262 5.624101 6.025639 6.920298 6.283381 6.578304 7.643187 7.888951 2.063280 8.342784 0.000000 6.032253 8.416766 2.036522 3.194314 3.735398 4.324756 3.915002 3.145655 1.092742 2.170043 3.985350 4.293781 2.148906 2.763522 5.493052 4.574187 6.630851 5.881689 3.450226 6.780237 4.359978 0.000000 4.601904 8.002413 3.207260 2.047289 4.299495 4.260779 5.089728 3.162105 2.189825 1.090472 4.292316 4.067889 2.641700 4.137130 4.653026 4.913121 5.820880 6.033471 4.793943 6.409778 4.727665 2.812036 0.000000 4.844095 8.669262 2.832296 2.081407 2.922399 2.773764 3.355156 2.877750 2.181255 1.094573 3.433606 4.260628 3.436579 4.674767 5.016345 5.179430 6.350518 6.481020 3.251058 6.968508 3.008161 2.358813 1.769103 0.000000 2.784755 6.551235 3.322522 2.752137 2.058694 2.577780 4.208480 2.183445 4.317942 3.881440 1.087350 2.737133 5.405910 6.227735 2.969748 3.843331 4.168183 4.837065 3.300237 4.956526 3.791922 4.931885 4.735225 3.993401 0.000000 4.119267 6.487768 2.620990 3.359992 2.063272 3.261884 3.928680 2.159225 3.950476 4.147731 1.089652 2.711827 5.015867 5.436563 3.555356 3.231279 4.584463 4.334219 2.688232 4.896717 4.100093 4.378738 5.155522 4.314524 1.756924 0.000000 6.191713 7.921324 3.358173 3.712336 5.628967 6.058143 6.211553 4.077730 2.115598 2.776762 5.449566 4.615409 1.093160 2.143800 5.547176 4.757571 6.417252 5.740010 5.719971 6.486646 6.353036 2.462362 2.500782 3.543627 6.181184 5.938673 0.000000 4.890736 6.184198 2.739040 2.972288 5.222759 5.807808 6.386720 3.090803 2.156664 2.757812 4.612547 3.136237 1.094375 2.161699 3.985849 3.218422 4.721633 4.087480 5.608046 4.749653 6.429801 3.058186 2.703900 3.808215 5.215807 5.030135 1.749844 0.000000 6.401220 6.462239 2.773102 4.495742 5.530173 6.531961 6.420534 3.818733 2.849278 4.250174 4.955011 3.836098 2.180769 1.090127 5.085553 3.107538 5.648142 3.937001 5.457576 5.153694 6.949205 3.167654 4.669883 5.023091 5.835360 4.852177 3.069226 2.538267 0.000000 7.421472 8.149357 3.369519 4.988043 5.888538 6.722906 6.216455 4.633995 2.792376 4.229645 5.721484 5.106752 2.167749 1.091567 6.371301 4.686316 7.121211 5.643337 5.547581 6.791973 6.844104 2.568796 4.522077 4.789090 6.690103 5.774724 2.503584 3.074118 1.760657 0.000000 7.218456 7.193863 4.015912 5.219594 6.783206 7.589025 7.519367 4.960021 3.481462 4.707094 6.298193 4.964846 2.162114 1.090008 6.023301 4.382694 6.505782 5.005117 6.737015 6.044363 7.948633 3.751360 4.738429 5.543395 7.115893 6.388461 2.473931 2.499437 1.755150 1.759272 0.000000 4.874932 4.817578 2.364917 3.840983 4.598800 5.722107 6.109341 2.702460 3.364282 4.319447 3.559920 2.141053 3.351571 3.163241 3.362309 1.079889 3.840679 2.120001 4.898634 3.352237 6.460657 4.030469 4.972748 5.093562 4.242327 3.240164 4.442005 3.158342 2.270619 3.870880 3.795930 0.000000 2.766954 2.837382 5.808109 4.970650 6.560441 7.015507 8.695450 4.714061 6.512570 6.256607 5.215443 3.405564 6.497524 7.160808 2.145357 3.841849 1.080867 3.388201 7.671570 2.147156 8.270314 7.557629 6.467715 7.051217 4.741110 5.408363 7.253287 5.580037 6.691889 8.132381 7.454582 4.921507 0.000000 5.577625 2.859892 4.720721 5.637050 6.702376 7.762366 8.426841 4.661254 5.581089 6.358291 5.427286 3.403562 5.163359 4.827883 3.848288 2.141519 3.390554 1.080767 7.177198 2.150547 8.666888 6.352795 6.801636 7.254880 5.759422 5.023981 6.155818 4.599385 3.941863 5.699710 4.977091 2.436624 4.287360 0.000000 6.208081 8.754003 2.918890 4.279354 2.124013 3.209597 2.133282 3.470990 3.726725 4.205480 2.814106 4.655845 5.060171 5.294919 5.783893 4.978272 6.932281 6.265735 1.078018 7.125715 3.120185 3.435557 5.276573 3.909697 3.760472 2.624762 5.751012 5.602199 4.967736 5.117294 6.380014 4.465033 7.826001 6.746461 0.000000 6.461178 10.950120 5.290848 4.752513 3.097341 2.083608 2.135650 5.105152 5.303945 4.510880 4.431659 6.540842 6.770097 7.746100 7.101421 7.560559 8.471720 8.863334 3.104873 9.253455 1.078680 5.095747 5.179498 3.511674 4.650304 5.140632 6.964169 7.180679 7.868131 7.634212 8.745669 7.475865 9.029275 9.670909 4.132637 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4491270 0.1687167 0.1435169 0 0 0 0 0 0 0 0 0 0 0 0 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 5.382298 0.000000 4.605942 6.713947 0.000000 3.033987 6.742555 2.278626 0.000000 4.455346 8.207372 2.860232 2.887957 0.000000 4.507052 8.978468 3.902931 3.166258 1.363480 0.000000 6.487158 10.270823 4.117435 4.413162 2.193739 2.262166 0.000000 3.211605 6.095265 1.419149 1.422870 2.480725 3.318173 4.310108 0.000000 5.180456 7.487119 1.453131 2.325246 3.613898 4.319823 4.363707 2.346621 0.000000 4.452549 7.820827 2.303119 1.441885 3.235360 3.472565 4.046603 2.325437 1.522917 0.000000 3.459685 6.776063 2.381864 2.466168 1.451744 2.461855 3.601727 1.545852 3.498042 3.319017 0.000000 2.780409 4.562309 2.445513 2.419502 3.813422 4.624898 5.787122 1.534101 3.366546 3.520664 2.516827 0.000000 5.635602 7.016556 2.468744 3.161007 5.031252 5.731277 5.884348 3.230943 1.524391 2.563249 4.643766 3.652112 0.000000 6.717081 7.105417 3.044522 4.444681 5.840948 6.758805 6.595608 4.108891 2.547119 3.922613 5.385446 4.315900 1.528179 0.000000 1.766038 4.012340 3.765532 3.003300 4.556052 5.090524 6.654214 2.592480 4.534193 4.337644 3.241604 1.401235 4.727466 5.517649 0.000000 4.047510 4.015656 2.750895 3.559491 4.733518 5.744937 6.551762 2.525325 3.710099 4.350874 3.464993 1.397593 3.635500 3.795066 2.387722 0.000000 2.682015 2.719380 4.877840 4.328490 5.877048 6.451617 7.995578 3.872587 5.646136 5.597981 4.499885 2.443078 5.565408 6.153969 1.392878 2.775732 0.000000 4.544319 2.730104 4.133379 4.737165 6.015589 6.984893 7.907057 3.827026 4.999240 5.608653 4.663941 2.442254 4.661523 4.649743 2.780752 1.390206 2.421662 0.000000 5.732468 9.080847 3.049754 3.737885 1.344756 2.211158 1.326594 3.277368 3.649462 3.606247 2.514417 4.677537 5.139596 5.738269 5.640430 5.339146 6.927504 6.678732 0.000000 3.984073 1.761860 5.002796 5.025301 6.482322 7.267604 8.528428 4.333465 5.817858 6.116812 5.068203 2.800484 5.516863 5.764179 2.392326 2.387774 1.388329 1.388196 7.355772 0.000000 5.788886 10.145934 4.468038 4.052861 2.095246 1.320817 1.363311 4.248922 4.665082 3.909812 3.490780 5.684952 6.156336 7.113849 6.300473 6.688044 7.674292 7.997955 2.100068 8.410565 0.000000 6.148466 8.435051 2.043686 3.226159 3.820549 4.536819 4.019410 3.177966 1.091700 2.176227 4.026288 4.316994 2.166104 2.760567 5.542705 4.549561 6.665989 5.853946 3.462048 6.776553 4.580086 0.000000 4.764721 8.107012 3.238811 2.055071 4.246757 4.281864 4.931379 3.197864 2.198032 1.089338 4.298979 4.134390 2.679371 4.172990 4.763883 4.945303 5.929300 6.079001 4.639071 6.484049 4.674628 2.814242 0.000000 4.944986 8.713173 2.793916 2.088989 2.810420 2.814309 3.150873 2.853210 2.181939 1.093279 3.370064 4.259297 3.468159 4.695680 5.056768 5.150345 6.390883 6.465777 3.006120 6.977765 2.975358 2.378149 1.785664 0.000000 2.770153 6.609211 3.336386 2.798282 2.066125 2.580939 4.235667 2.185436 4.359664 3.921930 1.086645 2.732525 5.405579 6.248047 2.959094 3.863421 4.177471 4.867476 3.328346 4.976350 3.815535 4.987820 4.772620 3.980508 0.000000 4.167045 6.632200 2.582114 3.376062 2.076143 3.289728 3.975378 2.151483 3.934760 4.119283 1.089705 2.759475 4.992210 5.439755 3.610658 3.312945 4.671324 4.439706 2.726534 4.997929 4.149295 4.350461 5.138993 4.201152 1.772687 0.000000 6.235953 7.842401 3.382086 3.662218 5.664671 6.180406 6.266041 4.065589 2.123206 2.776325 5.454437 4.577509 1.095361 2.160255 5.523564 4.672074 6.367452 5.635797 5.719583 6.396881 6.481996 2.510390 2.504687 3.600538 6.178372 5.914684 0.000000 4.904556 6.103818 2.706964 2.899147 5.189406 5.842930 6.381019 3.019222 2.145180 2.769676 4.550846 3.044377 1.094945 2.171763 3.925959 3.079353 4.648608 3.951887 5.558643 4.639305 6.475306 3.058923 2.781122 3.824419 5.141542 4.949334 1.761194 0.000000 6.477589 6.480294 2.759337 4.489452 5.583161 6.650862 6.530985 3.817343 2.823248 4.243836 4.964143 3.846231 2.180238 1.092415 5.113176 3.081207 5.671077 3.909955 5.512990 5.149849 7.096883 3.104047 4.699776 4.989356 5.829324 4.828712 3.078448 2.544560 0.000000 7.528399 8.138142 3.439324 5.010093 6.039148 6.954203 6.433436 4.693987 2.810632 4.240928 5.814679 5.148650 2.173026 1.094773 6.418844 4.682660 7.144429 5.613266 5.693765 6.776652 7.110170 2.579234 4.525124 4.816506 6.768287 5.832314 2.505396 3.082033 1.767497 0.000000 7.245615 7.050096 4.029738 5.192930 6.851651 7.732587 7.663801 4.945272 3.493549 4.729429 6.305075 4.910687 2.172938 1.093324 5.975111 4.261133 6.419783 4.842337 6.813936 5.904885 8.132094 3.771343 4.791633 5.584435 7.097225 6.364892 2.508274 2.508108 1.765535 1.769222 0.000000 4.913380 4.864882 2.332001 3.809378 4.675971 5.817386 6.240551 2.684446 3.304629 4.279770 3.601344 2.136456 3.242913 3.077177 3.367161 1.080052 3.855768 2.135022 5.010527 3.365353 6.589111 3.958318 4.951768 5.017059 4.255804 3.303453 4.332416 2.994971 2.203855 3.847052 3.658988 0.000000 2.784996 2.862264 5.853362 5.023911 6.586464 7.006109 8.729892 4.743257 6.563947 6.349060 5.252490 3.419086 6.485276 7.154821 2.152395 3.856926 1.081206 3.402728 7.726085 2.154040 8.276976 7.604441 6.593142 7.109727 4.749768 5.493412 7.211370 5.523236 6.720754 8.158334 7.374659 4.936960 0.000000 5.626043 2.880662 4.728419 5.641195 6.805354 7.862132 8.585999 4.677731 5.555739 6.366291 5.501187 3.418709 5.064977 4.727181 3.862696 2.152410 3.403467 1.081961 7.327345 2.154569 8.804611 6.307560 6.831392 7.229447 5.800458 5.141618 6.034840 4.458007 3.901063 5.646726 4.780381 2.465148 4.299217 0.000000 6.225587 8.930237 2.867484 4.189951 2.130272 3.237006 2.152614 3.448376 3.617434 4.005565 2.836543 4.707809 4.997710 5.310379 5.832629 5.089578 7.021711 6.406540 1.077489 7.248147 3.156678 3.304581 5.064583 3.593332 3.796310 2.672944 5.672771 5.499962 4.969537 5.186692 6.397172 4.579362 7.908170 6.919564 0.000000 6.399431 11.032978 5.444872 4.783072 3.135649 2.099513 2.154229 5.181238 5.480287 4.563390 4.479047 6.599461 6.933443 7.970234 7.109335 7.666486 8.487099 8.963480 3.141513 9.306931 1.078766 5.363716 5.158063 3.558678 4.672591 5.188036 7.133866 7.254570 8.038816 7.933995 8.963550 7.604268 9.015569 9.800354 4.169542 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4453926 0.1673277 0.1398845 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= 581 581 581 581 581 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 2016.4728755806 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 -0.0452728377 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 2013.5085741103 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 -0.0451758301 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 2019.6791751693 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 -0.0456502136 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 2018.8742213956 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 -0.0457053013 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 2018.1419213948 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 -0.0455987701 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 2018.6554607770 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 -0.0455979224 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 2018.6435291010 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 -0.0456082929 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 2018.7872165496 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 -0.0456268841 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 2018.5454096872 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 -0.0455968138 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 2018.6307306942 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 -0.0456028901 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 2018.6781799115 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 -0.0456163494 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= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.19D-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= 580 580 580 580 580 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44393645090 -1777.64457548216 -0.200639031254 -1777.90700690377 -0.262431421613 -1777.92226686357 -0.015259959800 -1777.93227610023 -0.010009236655 -1777.93263057299 -0.000354472766 -1777.93267146915 -0.000040896160 -1777.93267397041 -0.000002501262 -1777.93267424890 -0.000000278489 -1777.93267427372 -0.000000024814 -1777.93267427699 -0.000000003273 -1777.93267427722 -0.000000000234 -1777.93267427740 -0.000000000174 -1777.93267427732 0.000000000076 -1777.93267428 14 1.772919679771e+03 -8.254936011582e+03 2.669380260895e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. 7.40896500e-01 1.68067241e+00 -4.53351161e-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 0.007554425 -0.009228880 0.010817785 0.007725690 0.013501051 -0.000589004 -0.003533343 0.000881150 -0.014926165 0.005179188 -0.002647440 0.014333191 0.003436526 0.010064836 -0.006802306 0.009857530 -0.003586102 0.015410591 -0.010620388 -0.009770589 -0.004162839 0.011532622 0.004553343 -0.007543156 -0.010518660 -0.000762849 0.005253762 -0.013120792 -0.006042406 0.005130556 0.008055180 0.001770955 -0.003538663 -0.000577175 0.000619874 -0.000347293 -0.001028927 0.002753993 0.002797849 -0.001047633 0.002414601 -0.002935583 -0.001479193 0.004399597 -0.004424792 -0.003926091 0.000086509 -0.004060800 0.003889329 0.001489137 0.003122181 -0.002455778 0.002429148 -0.003558123 -0.002707084 0.009106228 -0.013712986 -0.003789595 -0.006924129 0.000513249 -0.004181519 -0.015736942 0.008856661 0.000806023 -0.000196149 -0.000932093 0.000897055 0.001195725 0.000128683 0.002047997 -0.000514411 -0.001963425 -0.000706457 0.000493948 0.001596285 -0.001881227 0.001196612 -0.000199585 -0.001137931 -0.001000377 0.001250316 0.002240658 -0.000856593 -0.000450935 0.002032859 -0.000508016 -0.000724587 -0.001519740 -0.001686265 -0.000803600 -0.000934434 0.002124446 0.000896469 -0.000951498 -0.001581902 0.000596553 0.000362069 0.000108755 0.000400914 0.000161609 0.001120620 -0.000443941 0.000431744 0.001077788 0.000632607 -0.000093038 -0.000345265 0.000382227 0.015736942 0.005503459 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93774639793 -1777.93775418816 -0.000007790234 -1777.93775404788 0.000000140288 -1777.93775430369 -0.000000255815 -1777.93775430568 -0.000000001985 -1777.93775430675 -0.000000001078 -1777.93775430684 -0.000000000090 -1777.93775430688 -0.000000000032 -1777.93775430682 0.000000000053 -1777.93775431 9 1.772219409637e+03 -8.222336441953e+03 2.653540685653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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) PT125713.100S Wed Jul 21 03:35:06 2021 7.05731301e-01 1.86554750e+00 -5.03354686e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9377543 3.759E-9 1.115E-5 8.1152285,-13.5373989,5.4221704,-5.7215958,-4.7754694,-3.3782496 C01 [X(C14H15Cl2N3O2)] -1.1956264 1.4274694 -0.8743561 0.000007588 0.000006665 0.000004433 -0.000003442 0.000008104 -0.000004264 0.000008988 0.000012150 -0.000001501 0.000000274 0.000000715 0.000006752 -0.000017596 -0.000029544 0.000011170 0.000028863 -0.000024194 -0.000024954 0.000044708 0.000007824 -0.000012746 0.000004229 0.000008340 0.000002309 0.000009415 0.000008053 -0.000009174 0.000000237 -0.000017463 -0.000000975 -0.000000370 0.000007690 -0.000005307 -0.000031214 -0.000014126 -0.000002388 -0.000002795 -0.000006210 0.000006539 -0.000009648 -0.000000576 -0.000003703 -0.000003772 -0.000002654 -0.000000833 -0.000000760 -0.000000148 -0.000000049 0.000013880 0.000010171 0.000012592 -0.000006193 0.000006093 -0.000000883 -0.000004408 -0.000011324 0.000019466 -0.000008937 -0.000001319 -0.000003393 -0.000020692 0.000051035 0.000012212 -0.000000326 -0.000006352 0.000000674 0.000001397 0.000005279 0.000000032 -0.000001072 0.000006507 0.000010039 0.000002089 -0.000001994 0.000000818 0.000000568 -0.000003024 0.000002964 0.000001791 0.000002723 -0.000005424 0.000001052 -0.000003294 0.000000745 -0.000010908 -0.000003873 0.000005616 -0.000001839 -0.000002288 -0.000003592 -0.000002711 -0.000006052 -0.000005220 -0.000000783 -0.000006728 -0.000007292 -0.000006712 0.000005174 -0.000006288 -0.000003161 -0.000000641 0.000000482 0.000003738 -0.000004343 -0.000002945 0.000008523 -0.000000376 0.000004086 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-COPERNICIO PAULAPLA Optimization etaconazole_RR CONF54 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_RR CONF54 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_RR/water/CONF54/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 1.766 1.7619 1.4191 1.4531 1.4229 1.4419 1.3635 1.4517 1.3448 1.3208 1.3266 1.3633 1.5459 1.5341 1.5229 1.5244 1.0917 1.0893 1.0933 1.0866 1.0897 1.4012 1.3976 1.5282 1.0954 1.0949 1.0924 1.0948 1.0933 1.3929 1.3902 1.0801 1.3883 1.0812 1.3882 1.082 1.0775 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 36 109.5633 108.5308 121.9356 109.4615 128.047 102.6116 102.6449 106.5975 106.8202 111.7442 112.2789 109.7603 109.6032 101.3823 111.9962 105.976 114.5239 111.6151 110.6989 103.2751 107.7485 110.2182 113.5449 111.9796 109.7958 111.6618 108.1059 108.7181 111.0312 108.1909 109.0804 123.9984 118.8721 117.1041 113.1105 107.1443 108.8603 109.755 110.689 107.0441 111.5195 110.7997 110.8798 107.824 107.7537 107.9121 122.3503 115.7092 121.9398 122.3389 118.5897 119.0711 118.6725 120.3895 120.9379 118.4998 120.5604 120.9398 110.4104 122.7737 126.811 118.8888 119.6816 121.4287 114.8635 121.7525 123.3808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10.3386 130.5628 -109.5748 -26.3697 96.1752 -143.0166 11.622 -105.0208 132.809 -27.5747 -148.0031 92.2068 172.7934 0.703 -91.3789 31.0414 149.3303 79.1379 -158.4418 -40.1529 -0.9716 179.7878 -172.4435 8.3159 -0.2274 179.1362 0.7701 179.9725 -0.3293 -179.6813 -62.4259 176.846 57.1765 54.0832 -66.6449 173.6857 176.3426 55.6145 -64.0549 169.0958 -12.7899 51.0583 -130.8274 -72.6913 105.423 32.0308 148.4194 -86.5333 -88.7522 27.6364 152.6837 144.4735 -99.1379 25.9094 64.2992 -174.6214 -59.1842 179.0231 -59.8974 55.5398 -53.7322 67.3472 -177.2156 -0.0641 179.6131 -178.2091 1.4681 -179.5278 0.6845 -1.2839 178.9284 -60.2354 59.8804 179.6837 -179.8262 -59.7105 60.0928 62.2346 -177.6496 -57.8463 178.9869 -0.8848 -0.7104 179.4179 0.3432 -179.6131 -179.8701 0.1736 -179.9567 -0.3003 -0.0857 179.5706 -179.866 0.4804 0.0901 -179.5635 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00218 0.00414 0.00496 0.00597 0.00666 0.00871 0.01196 0.01257 0.01440 0.01718 0.01792 0.02113 0.02371 0.02412 0.02508 0.02731 0.03001 0.03490 0.03654 0.03677 0.03794 0.04206 0.04245 0.04469 0.04473 0.04514 0.05121 0.05278 0.05755 0.05865 0.06274 0.06668 0.07129 0.07295 0.08430 0.09239 0.09461 0.10188 0.10548 0.11085 0.11190 0.11283 0.11718 0.11952 0.12008 0.12101 0.12257 0.13180 0.13940 0.15037 0.15372 0.15657 0.16038 0.17788 0.18196 0.19277 0.19942 0.20358 0.20791 0.22188 0.22522 0.22761 0.23570 0.24471 0.25262 0.25297 0.25750 0.26725 0.28191 0.28645 0.29919 0.30357 0.31218 0.31775 0.32645 0.32992 0.33269 0.33331 0.33560 0.33897 0.34273 0.34524 0.34631 0.35343 0.36024 0.36232 0.36409 0.36465 0.36842 0.37193 0.37671 0.39781 0.39880 0.41947 0.42559 0.43158 0.45426 0.46443 0.48824 0.50292 0.53565 0.55072 Angle between quadratic step and forces= 68.09 degrees. 1 2 0.00022262 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 3.33733 3.32943 2.68180 2.74602 2.68883 2.72477 2.57660 2.74340 2.54122 2.49598 2.50690 2.57628 2.92124 2.89903 2.87790 2.88068 2.06301 2.05855 2.06600 2.05346 2.05924 2.64795 2.64107 2.88784 2.06993 2.06915 2.06437 2.06882 2.06608 2.63216 2.62711 2.04100 2.62356 2.04318 2.62331 2.04461 2.03616 2.03857 1.91224 1.89422 2.12818 1.91046 2.23484 1.79091 1.79149 1.86048 1.86436 1.95030 1.95964 1.91568 1.91294 1.76945 1.95470 1.84963 1.99882 1.94805 1.93206 1.80249 1.88057 1.92367 1.98173 1.95441 1.91630 1.94887 1.88680 1.89749 1.93786 1.88829 1.90381 2.16418 2.07471 2.04385 1.97415 1.87002 1.89997 1.91559 1.93189 1.86827 1.94638 1.93382 1.93522 1.88188 1.88066 1.88342 2.13542 2.01951 2.12825 2.13522 2.06978 2.07818 2.07123 2.10119 2.11076 2.06821 2.10418 2.11080 1.92702 2.14280 2.21327 2.07500 2.08884 2.11933 2.00475 2.12498 2.15340 0.18044 2.27875 -1.91244 -0.46024 1.67857 -2.49611 0.20284 -1.83296 2.31796 -0.48127 -2.58314 1.60931 3.01581 0.01227 -1.59486 0.54178 2.60631 1.38122 -2.76533 -0.70080 -0.01696 3.13789 -3.00971 0.14514 -0.00397 3.12652 0.01344 3.14111 -0.00575 -3.13603 -1.08954 3.08654 0.99792 0.94393 -1.16317 3.03139 3.07776 0.97066 -1.11797 2.95128 -0.22323 0.89114 -2.28337 -1.26870 1.83998 0.55904 2.59041 -1.51029 -1.54902 0.48235 2.66483 2.52154 -1.73028 0.45220 1.12223 -3.04772 -1.03296 3.12454 -1.04541 0.96935 -0.93780 1.17543 -3.09300 -0.00112 3.13484 -3.11033 0.02562 -3.13335 0.01195 -0.02241 3.12289 -1.05131 1.04511 3.13607 -3.13856 -1.04215 1.04882 1.08620 -3.10057 -1.00961 3.12391 -0.01544 -0.01240 3.13143 0.00599 -3.13484 -3.13933 0.00303 -3.14084 -0.00524 -0.00150 3.13410 -3.13925 0.00838 0.00157 -3.13397 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 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 0.00001 -0.00000 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00002 0.00000 -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 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00004 -0.00006 -0.00004 0.00003 -0.00007 0.00006 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00005 -0.00002 0.00003 -0.00002 -0.00003 -0.00000 0.00003 0.00000 -0.00007 0.00001 -0.00000 0.00003 0.00005 0.00003 0.00001 -0.00002 -0.00005 -0.00001 0.00005 -0.00003 0.00001 -0.00010 0.00007 0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00000 0.00011 0.00014 0.00013 0.00012 0.00013 0.00015 -0.00030 -0.00033 -0.00037 0.00038 0.00048 0.00049 -0.00030 -0.00020 -0.00001 -0.00001 -0.00002 -0.00013 -0.00013 -0.00014 0.00003 0.00018 0.00014 0.00029 0.00031 0.00000 0.00014 -0.00001 -0.00029 0.00002 -0.00012 -0.00009 -0.00012 -0.00008 -0.00005 -0.00007 -0.00005 -0.00002 -0.00005 -0.00003 -0.00010 -0.00002 -0.00009 -0.00005 -0.00012 -0.00029 -0.00035 -0.00036 -0.00035 -0.00040 -0.00042 -0.00027 -0.00033 -0.00034 0.00026 0.00024 0.00024 0.00034 0.00032 0.00031 0.00024 0.00022 0.00021 0.00004 -0.00000 0.00011 0.00006 -0.00004 -0.00010 -0.00011 -0.00016 -0.00003 -0.00003 -0.00001 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00000 0.00005 0.00008 0.00002 0.00014 0.00008 0.00003 -0.00002 -0.00002 -0.00008 -0.00007 -0.00001 -0.00001 0.00004 0.00002 0.00003 -0.00002 -0.00003 0.00000 0.00000 -0.00004 0.00001 -0.00002 -0.00004 -0.00006 -0.00004 0.00003 -0.00007 0.00006 0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00005 -0.00002 0.00003 -0.00002 -0.00003 -0.00000 0.00003 0.00000 -0.00007 0.00001 -0.00000 0.00003 0.00005 0.00003 0.00001 -0.00002 -0.00005 -0.00001 0.00005 -0.00003 0.00001 -0.00010 0.00007 0.00000 0.00000 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00002 0.00004 -0.00003 -0.00005 0.00003 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00001 0.00003 -0.00004 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00002 0.00002 0.00002 -0.00003 -0.00000 0.00011 0.00014 0.00013 0.00012 0.00013 0.00015 -0.00030 -0.00033 -0.00037 0.00038 0.00048 0.00049 -0.00030 -0.00020 -0.00001 -0.00001 -0.00002 -0.00013 -0.00013 -0.00014 0.00003 0.00018 0.00014 0.00029 0.00031 0.00000 0.00014 -0.00001 -0.00029 0.00002 -0.00012 -0.00009 -0.00012 -0.00008 -0.00005 -0.00007 -0.00005 -0.00002 -0.00005 -0.00003 -0.00010 -0.00002 -0.00009 -0.00005 -0.00012 -0.00029 -0.00035 -0.00036 -0.00035 -0.00040 -0.00042 -0.00027 -0.00033 -0.00034 0.00026 0.00024 0.00024 0.00034 0.00032 0.00031 0.00024 0.00022 0.00021 0.00004 -0.00000 0.00011 0.00006 -0.00004 -0.00010 -0.00011 -0.00016 -0.00003 -0.00003 -0.00001 -0.00006 -0.00006 -0.00004 -0.00003 -0.00003 -0.00001 -0.00004 0.00001 -0.00000 0.00005 0.00008 0.00002 0.00014 0.00008 0.00003 -0.00002 -0.00002 -0.00008 -0.00007 -0.00001 -0.00001 0.00004 3.33735 3.32946 2.68178 2.74599 2.68884 2.72477 2.57656 2.74341 2.54120 2.49594 2.50684 2.57625 2.92126 2.89896 2.87795 2.88070 2.06302 2.05856 2.06598 2.05347 2.05923 2.64798 2.64107 2.88786 2.06991 2.06915 2.06435 2.06882 2.06607 2.63218 2.62711 2.04102 2.62357 2.04316 2.62331 2.04460 2.03616 2.03858 1.91226 1.89427 2.12816 1.91049 2.23482 1.79088 1.79149 1.86051 1.86437 1.95023 1.95965 1.91568 1.91297 1.76951 1.95473 1.84964 1.99880 1.94800 1.93205 1.80254 1.88054 1.92368 1.98164 1.95448 1.91630 1.94887 1.88677 1.89749 1.93787 1.88830 1.90382 2.16421 2.07469 2.04384 1.97417 1.87006 1.89994 1.91554 1.93192 1.86826 1.94637 1.93385 1.93524 1.88187 1.88064 1.88341 2.13544 2.01946 2.12827 2.13522 2.06976 2.07820 2.07120 2.10122 2.11077 2.06821 2.10418 2.11079 1.92701 2.14282 2.21327 2.07500 2.08882 2.11935 2.00477 2.12496 2.15340 0.18055 2.27889 -1.91231 -0.46012 1.67871 -2.49596 0.20254 -1.83328 2.31758 -0.48089 -2.58266 1.60980 3.01552 0.01207 -1.59487 0.54176 2.60628 1.38109 -2.76546 -0.70094 -0.01693 3.13807 -3.00957 0.14543 -0.00366 3.12652 0.01358 3.14111 -0.00604 -3.13601 -1.08966 3.08645 0.99780 0.94385 -1.16322 3.03131 3.07771 0.97063 -1.11802 2.95125 -0.22332 0.89111 -2.28346 -1.26876 1.83986 0.55875 2.59006 -1.51065 -1.54937 0.48194 2.66441 2.52126 -1.73061 0.45186 1.12250 -3.04747 -1.03272 3.12488 -1.04509 0.96966 -0.93757 1.17565 -3.09279 -0.00108 3.13484 -3.11023 0.02569 -3.13339 0.01185 -0.02251 3.12273 -1.05133 1.04508 3.13607 -3.13862 -1.04220 1.04878 1.08617 -3.10060 -1.00962 3.12387 -0.01543 -0.01240 3.13148 0.00607 -3.13482 -3.13919 0.00311 -3.14081 -0.00527 -0.00152 3.13402 -3.13932 0.00837 0.00156 -3.13393 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000007 0.001172 0.000223 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.449485e-08 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 1.766 1.7619 1.4191 1.4531 1.4229 1.4419 1.3635 1.4517 1.3448 1.3208 1.3266 1.3633 1.5459 1.5341 1.5229 1.5244 1.0917 1.0893 1.0933 1.0866 1.0897 1.4012 1.3976 1.5282 1.0954 1.0949 1.0924 1.0948 1.0933 1.3929 1.3902 1.0801 1.3883 1.0812 1.3882 1.082 1.0775 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 36 109.5633 108.5308 121.9356 109.4615 128.047 102.6116 102.6449 106.5975 106.8202 111.7442 112.2789 109.7603 109.6032 101.3823 111.9962 105.976 114.5239 111.6151 110.6989 103.2751 107.7485 110.2182 113.5449 111.9796 109.7958 111.6618 108.1059 108.7181 111.0312 108.1909 109.0804 123.9984 118.8721 117.1041 113.1105 107.1443 108.8603 109.755 110.689 107.0441 111.5195 110.7997 110.8798 107.824 107.7537 107.9121 122.3503 115.7092 121.9398 122.3389 118.5897 119.0711 118.6725 120.3895 120.9379 118.4998 120.5604 120.9398 110.4104 122.7737 126.811 118.8888 119.6816 121.4287 114.8635 121.7525 123.3808 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10.3386 130.5628 -109.5748 -26.3697 96.1752 -143.0166 11.622 -105.0208 132.809 -27.5747 -148.0031 92.2068 172.7934 0.703 -91.3789 31.0414 149.3303 79.1379 -158.4418 -40.1529 -0.9716 179.7878 -172.4435 8.3159 -0.2274 179.1362 0.7701 179.9725 -0.3293 -179.6813 -62.4259 176.846 57.1765 54.0832 -66.6449 173.6857 176.3426 55.6145 -64.0549 169.0958 -12.7899 51.0583 -130.8274 -72.6913 105.423 32.0308 148.4194 -86.5333 -88.7522 27.6364 152.6837 144.4735 -99.1379 25.9094 64.2992 -174.6214 -59.1842 179.0231 -59.8974 55.5398 -53.7322 67.3472 -177.2156 -0.0641 179.6131 -178.2091 1.4681 -179.5278 0.6845 -1.2839 178.9284 -60.2354 59.8804 179.6837 -179.8262 -59.7105 60.0928 62.2346 -177.6496 -57.8463 178.9869 -0.8848 -0.7104 179.4179 0.3432 -179.6131 -179.8701 0.1736 -179.9567 -0.3003 -0.0857 179.5706 -179.866 0.4804 0.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2018.6781799115 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 -0.0456163494 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382298 0.000000 4.605942 6.713947 0.000000 3.033987 6.742555 2.278626 0.000000 4.455346 8.207372 2.860232 2.887957 0.000000 4.507052 8.978468 3.902931 3.166258 1.363480 0.000000 6.487158 10.270823 4.117435 4.413162 2.193739 2.262166 0.000000 3.211605 6.095265 1.419149 1.422870 2.480725 3.318173 4.310108 0.000000 5.180456 7.487119 1.453131 2.325246 3.613898 4.319823 4.363707 2.346621 0.000000 4.452549 7.820827 2.303119 1.441885 3.235360 3.472565 4.046603 2.325437 1.522917 0.000000 3.459685 6.776063 2.381864 2.466168 1.451744 2.461855 3.601727 1.545852 3.498042 3.319017 0.000000 2.780409 4.562309 2.445513 2.419502 3.813422 4.624898 5.787122 1.534101 3.366546 3.520664 2.516827 0.000000 5.635602 7.016556 2.468744 3.161007 5.031252 5.731277 5.884348 3.230943 1.524391 2.563249 4.643766 3.652112 0.000000 6.717081 7.105417 3.044522 4.444681 5.840948 6.758805 6.595608 4.108891 2.547119 3.922613 5.385446 4.315900 1.528179 0.000000 1.766038 4.012340 3.765532 3.003300 4.556052 5.090524 6.654214 2.592480 4.534193 4.337644 3.241604 1.401235 4.727466 5.517649 0.000000 4.047510 4.015656 2.750895 3.559491 4.733518 5.744937 6.551762 2.525325 3.710099 4.350874 3.464993 1.397593 3.635500 3.795066 2.387722 0.000000 2.682015 2.719380 4.877840 4.328490 5.877048 6.451617 7.995578 3.872587 5.646136 5.597981 4.499885 2.443078 5.565408 6.153969 1.392878 2.775732 0.000000 4.544319 2.730104 4.133379 4.737165 6.015589 6.984893 7.907057 3.827026 4.999240 5.608653 4.663941 2.442254 4.661523 4.649743 2.780752 1.390206 2.421662 0.000000 5.732468 9.080847 3.049754 3.737885 1.344756 2.211158 1.326594 3.277368 3.649462 3.606247 2.514417 4.677537 5.139596 5.738269 5.640430 5.339146 6.927504 6.678732 0.000000 3.984073 1.761860 5.002796 5.025301 6.482322 7.267604 8.528428 4.333465 5.817858 6.116812 5.068203 2.800484 5.516863 5.764179 2.392326 2.387774 1.388329 1.388196 7.355772 0.000000 5.788886 10.145934 4.468038 4.052861 2.095246 1.320817 1.363311 4.248922 4.665082 3.909812 3.490780 5.684952 6.156336 7.113849 6.300473 6.688044 7.674292 7.997955 2.100068 8.410565 0.000000 6.148466 8.435051 2.043686 3.226159 3.820549 4.536819 4.019410 3.177966 1.091700 2.176227 4.026288 4.316994 2.166104 2.760567 5.542705 4.549561 6.665989 5.853946 3.462048 6.776553 4.580086 0.000000 4.764721 8.107012 3.238811 2.055071 4.246757 4.281864 4.931379 3.197864 2.198032 1.089338 4.298979 4.134390 2.679371 4.172990 4.763883 4.945303 5.929300 6.079001 4.639071 6.484049 4.674628 2.814242 0.000000 4.944986 8.713173 2.793916 2.088989 2.810420 2.814309 3.150873 2.853210 2.181939 1.093279 3.370064 4.259297 3.468159 4.695680 5.056768 5.150345 6.390883 6.465777 3.006120 6.977765 2.975358 2.378149 1.785664 0.000000 2.770153 6.609211 3.336386 2.798282 2.066125 2.580939 4.235667 2.185436 4.359664 3.921930 1.086645 2.732525 5.405579 6.248047 2.959094 3.863421 4.177471 4.867476 3.328346 4.976350 3.815535 4.987820 4.772620 3.980508 0.000000 4.167045 6.632200 2.582114 3.376062 2.076143 3.289728 3.975378 2.151483 3.934760 4.119283 1.089705 2.759475 4.992210 5.439755 3.610658 3.312945 4.671324 4.439706 2.726534 4.997929 4.149295 4.350461 5.138993 4.201152 1.772687 0.000000 6.235953 7.842401 3.382086 3.662218 5.664671 6.180406 6.266041 4.065589 2.123206 2.776325 5.454437 4.577509 1.095361 2.160255 5.523564 4.672074 6.367452 5.635797 5.719583 6.396881 6.481996 2.510390 2.504687 3.600538 6.178372 5.914684 0.000000 4.904556 6.103818 2.706964 2.899147 5.189406 5.842930 6.381019 3.019222 2.145180 2.769676 4.550846 3.044377 1.094945 2.171763 3.925959 3.079353 4.648608 3.951887 5.558643 4.639305 6.475306 3.058923 2.781122 3.824419 5.141542 4.949334 1.761194 0.000000 6.477589 6.480294 2.759337 4.489452 5.583161 6.650862 6.530985 3.817343 2.823248 4.243836 4.964143 3.846231 2.180238 1.092415 5.113176 3.081207 5.671077 3.909955 5.512990 5.149849 7.096883 3.104047 4.699776 4.989356 5.829324 4.828712 3.078448 2.544560 0.000000 7.528399 8.138142 3.439324 5.010093 6.039148 6.954203 6.433436 4.693987 2.810632 4.240928 5.814679 5.148650 2.173026 1.094773 6.418844 4.682660 7.144429 5.613266 5.693765 6.776652 7.110170 2.579234 4.525124 4.816506 6.768287 5.832314 2.505396 3.082033 1.767497 0.000000 7.245615 7.050096 4.029738 5.192930 6.851651 7.732587 7.663801 4.945272 3.493549 4.729429 6.305075 4.910687 2.172938 1.093324 5.975111 4.261133 6.419783 4.842337 6.813936 5.904885 8.132094 3.771343 4.791633 5.584435 7.097225 6.364892 2.508274 2.508108 1.765535 1.769222 0.000000 4.913380 4.864882 2.332001 3.809378 4.675971 5.817386 6.240551 2.684446 3.304629 4.279770 3.601344 2.136456 3.242913 3.077177 3.367161 1.080052 3.855768 2.135022 5.010527 3.365353 6.589111 3.958318 4.951768 5.017059 4.255804 3.303453 4.332416 2.994971 2.203855 3.847052 3.658988 0.000000 2.784996 2.862264 5.853362 5.023911 6.586464 7.006109 8.729892 4.743257 6.563947 6.349060 5.252490 3.419086 6.485276 7.154821 2.152395 3.856926 1.081206 3.402728 7.726085 2.154040 8.276976 7.604441 6.593142 7.109727 4.749768 5.493412 7.211370 5.523236 6.720754 8.158334 7.374659 4.936960 0.000000 5.626043 2.880662 4.728419 5.641195 6.805354 7.862132 8.585999 4.677731 5.555739 6.366291 5.501187 3.418709 5.064977 4.727181 3.862696 2.152410 3.403467 1.081961 7.327345 2.154569 8.804611 6.307560 6.831392 7.229447 5.800458 5.141618 6.034840 4.458007 3.901063 5.646726 4.780381 2.465148 4.299217 0.000000 6.225587 8.930237 2.867484 4.189951 2.130272 3.237006 2.152614 3.448376 3.617434 4.005565 2.836543 4.707809 4.997710 5.310379 5.832629 5.089578 7.021711 6.406540 1.077489 7.248147 3.156678 3.304581 5.064583 3.593332 3.796310 2.672944 5.672771 5.499962 4.969537 5.186692 6.397172 4.579362 7.908170 6.919564 0.000000 6.399431 11.032978 5.444872 4.783072 3.135649 2.099513 2.154229 5.181238 5.480287 4.563390 4.479047 6.599461 6.933443 7.970234 7.109335 7.666486 8.487099 8.963480 3.141513 9.306931 1.078766 5.363716 5.158063 3.558678 4.672591 5.188036 7.133866 7.254570 8.038816 7.933995 8.963550 7.604268 9.015569 9.800354 4.169542 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4453926 0.1673277 0.1398845 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= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.19D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93775430685 -1777.93775431 1 1.772219411268e+03 -8.222336443416e+03 2.653540685485e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 820000000 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= 2.48D+02 6.06D+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= 4.20D+01 8.86D-01. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 3.01D-01 4.19D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.66D-03 2.84D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 6.01D-06 2.52D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.45D-08 1.20D-05. 44 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.40D-11 3.70D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.86D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 686 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.122 0.380 286.363 -19.073 -44.798 243.894 372.451 -3.335 306.373 -19.122 -56.413 262.680 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103441.700S Wed Jul 21 05:26:31 2021 7.05731338e-01 1.86554774e+00 -5.03354817e-01 3.63121819e+02 3.80406872e-01 2.86363008e+02 -1.90734309e+01 -4.47983189e+01 2.43894073e+02 -11.9773 -5.3544 0.0014 0.0016 0.0019 8.5329 30.2150 43.9508 46.8063 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 29.7495 43.7779 46.7891 77.4176 88.7737 108.1998 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285.3104637|40.658315|343.9652431|38.5097876|-34.2808687|264.1031934 0.000007590 0.000006671 0.000004433 -0.000003440 0.000008103 -0.000004261 0.000008984 0.000012149 -0.000001502 0.000000279 0.000000718 0.000006749 -0.000017603 -0.000029534 0.000011152 0.000028864 -0.000024194 -0.000024953 0.000044705 0.000007815 -0.000012740 0.000004255 0.000008341 0.000002311 0.000009401 0.000008060 -0.000009172 0.000000232 -0.000017463 -0.000000981 -0.000000371 0.000007698 -0.000005310 -0.000031219 -0.000014135 -0.000002382 -0.000002795 -0.000006212 0.000006536 -0.000009646 -0.000000578 -0.000003702 -0.000003784 -0.000002678 -0.000000832 -0.000000759 -0.000000147 -0.000000049 0.000013881 0.000010173 0.000012590 -0.000006188 0.000006098 -0.000000881 -0.000004393 -0.000011304 0.000019464 -0.000008942 -0.000001308 -0.000003403 -0.000020698 0.000051014 0.000012222 -0.000000323 -0.000006352 0.000000674 0.000001395 0.000005279 0.000000036 -0.000001072 0.000006503 0.000010040 0.000002085 -0.000001994 0.000000816 0.000000567 -0.000003026 0.000002969 0.000001792 0.000002723 -0.000005425 0.000001051 -0.000003295 0.000000745 -0.000010910 -0.000003873 0.000005618 -0.000001838 -0.000002287 -0.000003591 -0.000002710 -0.000006053 -0.000005220 -0.000000784 -0.000006728 -0.000007292 -0.000006707 0.000005175 -0.000006284 -0.000003160 -0.000000643 0.000000484 0.000003738 -0.000004345 -0.000002943 0.000008524 -0.000000372 0.000004083 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 21-Jul-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_RR/water/CONF54/o #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_RR CONF54 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 2018.6781799115 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 -0.0456163494 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382298 0.000000 4.605942 6.713947 0.000000 3.033987 6.742555 2.278626 0.000000 4.455346 8.207372 2.860232 2.887957 0.000000 4.507052 8.978468 3.902931 3.166258 1.363480 0.000000 6.487158 10.270823 4.117435 4.413162 2.193739 2.262166 0.000000 3.211605 6.095265 1.419149 1.422870 2.480725 3.318173 4.310108 0.000000 5.180456 7.487119 1.453131 2.325246 3.613898 4.319823 4.363707 2.346621 0.000000 4.452549 7.820827 2.303119 1.441885 3.235360 3.472565 4.046603 2.325437 1.522917 0.000000 3.459685 6.776063 2.381864 2.466168 1.451744 2.461855 3.601727 1.545852 3.498042 3.319017 0.000000 2.780409 4.562309 2.445513 2.419502 3.813422 4.624898 5.787122 1.534101 3.366546 3.520664 2.516827 0.000000 5.635602 7.016556 2.468744 3.161007 5.031252 5.731277 5.884348 3.230943 1.524391 2.563249 4.643766 3.652112 0.000000 6.717081 7.105417 3.044522 4.444681 5.840948 6.758805 6.595608 4.108891 2.547119 3.922613 5.385446 4.315900 1.528179 0.000000 1.766038 4.012340 3.765532 3.003300 4.556052 5.090524 6.654214 2.592480 4.534193 4.337644 3.241604 1.401235 4.727466 5.517649 0.000000 4.047510 4.015656 2.750895 3.559491 4.733518 5.744937 6.551762 2.525325 3.710099 4.350874 3.464993 1.397593 3.635500 3.795066 2.387722 0.000000 2.682015 2.719380 4.877840 4.328490 5.877048 6.451617 7.995578 3.872587 5.646136 5.597981 4.499885 2.443078 5.565408 6.153969 1.392878 2.775732 0.000000 4.544319 2.730104 4.133379 4.737165 6.015589 6.984893 7.907057 3.827026 4.999240 5.608653 4.663941 2.442254 4.661523 4.649743 2.780752 1.390206 2.421662 0.000000 5.732468 9.080847 3.049754 3.737885 1.344756 2.211158 1.326594 3.277368 3.649462 3.606247 2.514417 4.677537 5.139596 5.738269 5.640430 5.339146 6.927504 6.678732 0.000000 3.984073 1.761860 5.002796 5.025301 6.482322 7.267604 8.528428 4.333465 5.817858 6.116812 5.068203 2.800484 5.516863 5.764179 2.392326 2.387774 1.388329 1.388196 7.355772 0.000000 5.788886 10.145934 4.468038 4.052861 2.095246 1.320817 1.363311 4.248922 4.665082 3.909812 3.490780 5.684952 6.156336 7.113849 6.300473 6.688044 7.674292 7.997955 2.100068 8.410565 0.000000 6.148466 8.435051 2.043686 3.226159 3.820549 4.536819 4.019410 3.177966 1.091700 2.176227 4.026288 4.316994 2.166104 2.760567 5.542705 4.549561 6.665989 5.853946 3.462048 6.776553 4.580086 0.000000 4.764721 8.107012 3.238811 2.055071 4.246757 4.281864 4.931379 3.197864 2.198032 1.089338 4.298979 4.134390 2.679371 4.172990 4.763883 4.945303 5.929300 6.079001 4.639071 6.484049 4.674628 2.814242 0.000000 4.944986 8.713173 2.793916 2.088989 2.810420 2.814309 3.150873 2.853210 2.181939 1.093279 3.370064 4.259297 3.468159 4.695680 5.056768 5.150345 6.390883 6.465777 3.006120 6.977765 2.975358 2.378149 1.785664 0.000000 2.770153 6.609211 3.336386 2.798282 2.066125 2.580939 4.235667 2.185436 4.359664 3.921930 1.086645 2.732525 5.405579 6.248047 2.959094 3.863421 4.177471 4.867476 3.328346 4.976350 3.815535 4.987820 4.772620 3.980508 0.000000 4.167045 6.632200 2.582114 3.376062 2.076143 3.289728 3.975378 2.151483 3.934760 4.119283 1.089705 2.759475 4.992210 5.439755 3.610658 3.312945 4.671324 4.439706 2.726534 4.997929 4.149295 4.350461 5.138993 4.201152 1.772687 0.000000 6.235953 7.842401 3.382086 3.662218 5.664671 6.180406 6.266041 4.065589 2.123206 2.776325 5.454437 4.577509 1.095361 2.160255 5.523564 4.672074 6.367452 5.635797 5.719583 6.396881 6.481996 2.510390 2.504687 3.600538 6.178372 5.914684 0.000000 4.904556 6.103818 2.706964 2.899147 5.189406 5.842930 6.381019 3.019222 2.145180 2.769676 4.550846 3.044377 1.094945 2.171763 3.925959 3.079353 4.648608 3.951887 5.558643 4.639305 6.475306 3.058923 2.781122 3.824419 5.141542 4.949334 1.761194 0.000000 6.477589 6.480294 2.759337 4.489452 5.583161 6.650862 6.530985 3.817343 2.823248 4.243836 4.964143 3.846231 2.180238 1.092415 5.113176 3.081207 5.671077 3.909955 5.512990 5.149849 7.096883 3.104047 4.699776 4.989356 5.829324 4.828712 3.078448 2.544560 0.000000 7.528399 8.138142 3.439324 5.010093 6.039148 6.954203 6.433436 4.693987 2.810632 4.240928 5.814679 5.148650 2.173026 1.094773 6.418844 4.682660 7.144429 5.613266 5.693765 6.776652 7.110170 2.579234 4.525124 4.816506 6.768287 5.832314 2.505396 3.082033 1.767497 0.000000 7.245615 7.050096 4.029738 5.192930 6.851651 7.732587 7.663801 4.945272 3.493549 4.729429 6.305075 4.910687 2.172938 1.093324 5.975111 4.261133 6.419783 4.842337 6.813936 5.904885 8.132094 3.771343 4.791633 5.584435 7.097225 6.364892 2.508274 2.508108 1.765535 1.769222 0.000000 4.913380 4.864882 2.332001 3.809378 4.675971 5.817386 6.240551 2.684446 3.304629 4.279770 3.601344 2.136456 3.242913 3.077177 3.367161 1.080052 3.855768 2.135022 5.010527 3.365353 6.589111 3.958318 4.951768 5.017059 4.255804 3.303453 4.332416 2.994971 2.203855 3.847052 3.658988 0.000000 2.784996 2.862264 5.853362 5.023911 6.586464 7.006109 8.729892 4.743257 6.563947 6.349060 5.252490 3.419086 6.485276 7.154821 2.152395 3.856926 1.081206 3.402728 7.726085 2.154040 8.276976 7.604441 6.593142 7.109727 4.749768 5.493412 7.211370 5.523236 6.720754 8.158334 7.374659 4.936960 0.000000 5.626043 2.880662 4.728419 5.641195 6.805354 7.862132 8.585999 4.677731 5.555739 6.366291 5.501187 3.418709 5.064977 4.727181 3.862696 2.152410 3.403467 1.081961 7.327345 2.154569 8.804611 6.307560 6.831392 7.229447 5.800458 5.141618 6.034840 4.458007 3.901063 5.646726 4.780381 2.465148 4.299217 0.000000 6.225587 8.930237 2.867484 4.189951 2.130272 3.237006 2.152614 3.448376 3.617434 4.005565 2.836543 4.707809 4.997710 5.310379 5.832629 5.089578 7.021711 6.406540 1.077489 7.248147 3.156678 3.304581 5.064583 3.593332 3.796310 2.672944 5.672771 5.499962 4.969537 5.186692 6.397172 4.579362 7.908170 6.919564 0.000000 6.399431 11.032978 5.444872 4.783072 3.135649 2.099513 2.154229 5.181238 5.480287 4.563390 4.479047 6.599461 6.933443 7.970234 7.109335 7.666486 8.487099 8.963480 3.141513 9.306931 1.078766 5.363716 5.158063 3.558678 4.672591 5.188036 7.133866 7.254570 8.038816 7.933995 8.963550 7.604268 9.015569 9.800354 4.169542 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4453926 0.1673277 0.1398845 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= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.19D-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= 580 580 580 580 580 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93775430686 -1777.93775431 1 1.772219409263e+03 -8.222336443066e+03 2.653540687139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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. PT1157.200S Wed Jul 21 05:27:54 2021 GINC-COPERNICIO PAULAPLA 21-Jul-2021 0 Wavefunction etaconazole_RR CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9377543 RMSD=2.216e-09 Dipole=-1.1956264,1.4274694,-0.8743559 Quadrupole=8.1152285,-13.5373981,5.4221696,-5.7215952,-4.7754689,-3.3782497 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1646919593 -0.2697563946 1.8344015888 0 2.6513457792 4.6920278527 -0.193651854 0 -1.5658284372 -0.4897723989 -0.8580903494 0 -0.7149349955 -0.982004376 1.1975904792 0 -0.1752632168 -2.988720154 -0.8079374991 0 0.0379990946 -3.8889571698 0.1936457364 0 -1.6253603264 -4.5951566207 -1.1672040597 0 -0.3549816523 -0.6098491892 -0.1277370467 0 -2.693439319 -0.5450995324 0.0567987656 0 -2.1080208478 -1.3538385984 1.2067999228 0 0.487179022 -1.697179817 -0.8335249309 0 0.4263187938 0.7101353897 -0.1017139929 0 -3.1820133115 0.8455533764 0.4455761023 0 -3.740839392 1.6370979519 -0.7361605678 0 1.5363918962 0.9475125934 0.7197782728 0 0.0456907016 1.7368539134 -0.9701820803 0 2.2195142979 2.1612536088 0.7028588732 0 0.7086782937 2.9580077454 -1.0138250142 0 -1.1750113165 -3.4231284603 -1.5954407632 0 1.7906783573 3.1549276052 -0.1667209953 0 -0.8514438036 -4.8292661683 -0.0695422253 0 -3.4771253841 -1.0974581098 -0.4652605762 0 -2.5169695981 -1.0852975095 2.1800957435 0 -2.2129105545 -2.4300163805 1.0452505859 0 1.4588950567 -1.8066018648 -0.3596135923 0 0.6288415219 -1.3973268432 -1.8715408474 0 -3.9609049797 0.7137186752 1.2043660607 0 -2.3593940061 1.3895824387 0.92121619 0 -2.9869443698 1.782944078 -1.5131689997 0 -4.5903145852 1.114286848 -1.187369145 0 -4.085021835 2.624244905 -0.416103305 0 -0.7960601496 1.5729497272 -1.6267664516 0 3.0675275199 2.3207352653 1.3543536665 0 0.3855284629 3.7354398197 -1.6933932594 0 -1.5231461739 -2.8721059444 -2.4534372897 0 -0.9392619463 -5.7144495961 0.5407643342 Gaussian 16 21-Jul-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_RR/water/CONF54/o #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_RR CONF54 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 2018.6781799115 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 -0.0456163494 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382298 0.000000 4.605942 6.713947 0.000000 3.033987 6.742555 2.278626 0.000000 4.455346 8.207372 2.860232 2.887957 0.000000 4.507052 8.978468 3.902931 3.166258 1.363480 0.000000 6.487158 10.270823 4.117435 4.413162 2.193739 2.262166 0.000000 3.211605 6.095265 1.419149 1.422870 2.480725 3.318173 4.310108 0.000000 5.180456 7.487119 1.453131 2.325246 3.613898 4.319823 4.363707 2.346621 0.000000 4.452549 7.820827 2.303119 1.441885 3.235360 3.472565 4.046603 2.325437 1.522917 0.000000 3.459685 6.776063 2.381864 2.466168 1.451744 2.461855 3.601727 1.545852 3.498042 3.319017 0.000000 2.780409 4.562309 2.445513 2.419502 3.813422 4.624898 5.787122 1.534101 3.366546 3.520664 2.516827 0.000000 5.635602 7.016556 2.468744 3.161007 5.031252 5.731277 5.884348 3.230943 1.524391 2.563249 4.643766 3.652112 0.000000 6.717081 7.105417 3.044522 4.444681 5.840948 6.758805 6.595608 4.108891 2.547119 3.922613 5.385446 4.315900 1.528179 0.000000 1.766038 4.012340 3.765532 3.003300 4.556052 5.090524 6.654214 2.592480 4.534193 4.337644 3.241604 1.401235 4.727466 5.517649 0.000000 4.047510 4.015656 2.750895 3.559491 4.733518 5.744937 6.551762 2.525325 3.710099 4.350874 3.464993 1.397593 3.635500 3.795066 2.387722 0.000000 2.682015 2.719380 4.877840 4.328490 5.877048 6.451617 7.995578 3.872587 5.646136 5.597981 4.499885 2.443078 5.565408 6.153969 1.392878 2.775732 0.000000 4.544319 2.730104 4.133379 4.737165 6.015589 6.984893 7.907057 3.827026 4.999240 5.608653 4.663941 2.442254 4.661523 4.649743 2.780752 1.390206 2.421662 0.000000 5.732468 9.080847 3.049754 3.737885 1.344756 2.211158 1.326594 3.277368 3.649462 3.606247 2.514417 4.677537 5.139596 5.738269 5.640430 5.339146 6.927504 6.678732 0.000000 3.984073 1.761860 5.002796 5.025301 6.482322 7.267604 8.528428 4.333465 5.817858 6.116812 5.068203 2.800484 5.516863 5.764179 2.392326 2.387774 1.388329 1.388196 7.355772 0.000000 5.788886 10.145934 4.468038 4.052861 2.095246 1.320817 1.363311 4.248922 4.665082 3.909812 3.490780 5.684952 6.156336 7.113849 6.300473 6.688044 7.674292 7.997955 2.100068 8.410565 0.000000 6.148466 8.435051 2.043686 3.226159 3.820549 4.536819 4.019410 3.177966 1.091700 2.176227 4.026288 4.316994 2.166104 2.760567 5.542705 4.549561 6.665989 5.853946 3.462048 6.776553 4.580086 0.000000 4.764721 8.107012 3.238811 2.055071 4.246757 4.281864 4.931379 3.197864 2.198032 1.089338 4.298979 4.134390 2.679371 4.172990 4.763883 4.945303 5.929300 6.079001 4.639071 6.484049 4.674628 2.814242 0.000000 4.944986 8.713173 2.793916 2.088989 2.810420 2.814309 3.150873 2.853210 2.181939 1.093279 3.370064 4.259297 3.468159 4.695680 5.056768 5.150345 6.390883 6.465777 3.006120 6.977765 2.975358 2.378149 1.785664 0.000000 2.770153 6.609211 3.336386 2.798282 2.066125 2.580939 4.235667 2.185436 4.359664 3.921930 1.086645 2.732525 5.405579 6.248047 2.959094 3.863421 4.177471 4.867476 3.328346 4.976350 3.815535 4.987820 4.772620 3.980508 0.000000 4.167045 6.632200 2.582114 3.376062 2.076143 3.289728 3.975378 2.151483 3.934760 4.119283 1.089705 2.759475 4.992210 5.439755 3.610658 3.312945 4.671324 4.439706 2.726534 4.997929 4.149295 4.350461 5.138993 4.201152 1.772687 0.000000 6.235953 7.842401 3.382086 3.662218 5.664671 6.180406 6.266041 4.065589 2.123206 2.776325 5.454437 4.577509 1.095361 2.160255 5.523564 4.672074 6.367452 5.635797 5.719583 6.396881 6.481996 2.510390 2.504687 3.600538 6.178372 5.914684 0.000000 4.904556 6.103818 2.706964 2.899147 5.189406 5.842930 6.381019 3.019222 2.145180 2.769676 4.550846 3.044377 1.094945 2.171763 3.925959 3.079353 4.648608 3.951887 5.558643 4.639305 6.475306 3.058923 2.781122 3.824419 5.141542 4.949334 1.761194 0.000000 6.477589 6.480294 2.759337 4.489452 5.583161 6.650862 6.530985 3.817343 2.823248 4.243836 4.964143 3.846231 2.180238 1.092415 5.113176 3.081207 5.671077 3.909955 5.512990 5.149849 7.096883 3.104047 4.699776 4.989356 5.829324 4.828712 3.078448 2.544560 0.000000 7.528399 8.138142 3.439324 5.010093 6.039148 6.954203 6.433436 4.693987 2.810632 4.240928 5.814679 5.148650 2.173026 1.094773 6.418844 4.682660 7.144429 5.613266 5.693765 6.776652 7.110170 2.579234 4.525124 4.816506 6.768287 5.832314 2.505396 3.082033 1.767497 0.000000 7.245615 7.050096 4.029738 5.192930 6.851651 7.732587 7.663801 4.945272 3.493549 4.729429 6.305075 4.910687 2.172938 1.093324 5.975111 4.261133 6.419783 4.842337 6.813936 5.904885 8.132094 3.771343 4.791633 5.584435 7.097225 6.364892 2.508274 2.508108 1.765535 1.769222 0.000000 4.913380 4.864882 2.332001 3.809378 4.675971 5.817386 6.240551 2.684446 3.304629 4.279770 3.601344 2.136456 3.242913 3.077177 3.367161 1.080052 3.855768 2.135022 5.010527 3.365353 6.589111 3.958318 4.951768 5.017059 4.255804 3.303453 4.332416 2.994971 2.203855 3.847052 3.658988 0.000000 2.784996 2.862264 5.853362 5.023911 6.586464 7.006109 8.729892 4.743257 6.563947 6.349060 5.252490 3.419086 6.485276 7.154821 2.152395 3.856926 1.081206 3.402728 7.726085 2.154040 8.276976 7.604441 6.593142 7.109727 4.749768 5.493412 7.211370 5.523236 6.720754 8.158334 7.374659 4.936960 0.000000 5.626043 2.880662 4.728419 5.641195 6.805354 7.862132 8.585999 4.677731 5.555739 6.366291 5.501187 3.418709 5.064977 4.727181 3.862696 2.152410 3.403467 1.081961 7.327345 2.154569 8.804611 6.307560 6.831392 7.229447 5.800458 5.141618 6.034840 4.458007 3.901063 5.646726 4.780381 2.465148 4.299217 0.000000 6.225587 8.930237 2.867484 4.189951 2.130272 3.237006 2.152614 3.448376 3.617434 4.005565 2.836543 4.707809 4.997710 5.310379 5.832629 5.089578 7.021711 6.406540 1.077489 7.248147 3.156678 3.304581 5.064583 3.593332 3.796310 2.672944 5.672771 5.499962 4.969537 5.186692 6.397172 4.579362 7.908170 6.919564 0.000000 6.399431 11.032978 5.444872 4.783072 3.135649 2.099513 2.154229 5.181238 5.480287 4.563390 4.479047 6.599461 6.933443 7.970234 7.109335 7.666486 8.487099 8.963480 3.141513 9.306931 1.078766 5.363716 5.158063 3.558678 4.672591 5.188036 7.133866 7.254570 8.038816 7.933995 8.963550 7.604268 9.015569 9.800354 4.169542 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4453926 0.1673277 0.1398845 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= 2.16D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.19D-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= 580 580 580 580 580 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93775430686 -1777.93775431 1 1.772219409263e+03 -8.222336443066e+03 2.653540687139e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605319122 LenY= 6604971612 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 5.0247 246.75 0.0031 0.000 83 86 -0.19156 84 86 0.37984 85 86 0.14469 85 87 0.52896 -1777.75309977 2 Singlet-A 5.4655 226.85 0.1288 0.000 82 86 -0.15251 83 86 -0.35918 84 86 -0.26069 84 87 -0.16036 85 86 0.48211 3 Singlet-A 5.5495 223.41 0.0479 0.000 82 86 0.11128 83 86 0.48285 83 87 0.12345 84 86 0.16324 84 87 -0.20653 85 86 0.38340 4 Singlet-A 5.6480 219.52 0.0061 0.000 82 87 0.19654 83 87 0.60868 84 87 0.26995 5 Singlet-A 5.7616 215.19 0.0020 0.000 85 88 0.49342 85 89 0.48304 6 Singlet-A 5.8827 210.76 0.0027 0.000 81 86 -0.23225 82 86 0.62164 84 86 -0.18172 7 Singlet-A 6.0038 206.51 0.1960 0.000 81 87 -0.20404 82 87 0.52218 84 86 0.13309 84 87 -0.31120 85 86 -0.11352 85 87 -0.12273 8 Singlet-A 6.0272 205.71 0.0004 0.000 82 87 0.10525 83 88 -0.22852 83 89 -0.23221 84 88 0.41718 84 89 0.42146 9 Singlet-A 6.0673 204.35 0.6209 0.000 81 86 -0.16093 82 87 -0.31903 83 86 -0.19142 84 86 0.35546 84 87 -0.12133 85 87 -0.34140 85 88 -0.11354 85 89 0.13172 10 Singlet-A 6.1000 203.25 0.2100 0.000 81 86 0.12437 81 87 -0.12385 82 86 0.16218 82 87 0.15955 83 86 -0.12330 83 87 -0.24437 84 86 0.22592 84 87 0.39556 85 86 0.21606 85 87 -0.17828 85 88 0.10734 85 89 -0.11923 PT49972.300S Wed Jul 21 06:20:19 2021 GINC-COPERNICIO PAULAPLA 21-Jul-2021 0 Electronic spectrum etaconazole_RR CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9377543 RMSD=3.018e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1646919593 -0.2697563946 1.8344015888 0 2.6513457792 4.6920278527 -0.193651854 0 -1.5658284372 -0.4897723989 -0.8580903494 0 -0.7149349955 -0.982004376 1.1975904792 0 -0.1752632168 -2.988720154 -0.8079374991 0 0.0379990946 -3.8889571698 0.1936457364 0 -1.6253603264 -4.5951566207 -1.1672040597 0 -0.3549816523 -0.6098491892 -0.1277370467 0 -2.693439319 -0.5450995324 0.0567987656 0 -2.1080208478 -1.3538385984 1.2067999228 0 0.487179022 -1.697179817 -0.8335249309 0 0.4263187938 0.7101353897 -0.1017139929 0 -3.1820133115 0.8455533764 0.4455761023 0 -3.740839392 1.6370979519 -0.7361605678 0 1.5363918962 0.9475125934 0.7197782728 0 0.0456907016 1.7368539134 -0.9701820803 0 2.2195142979 2.1612536088 0.7028588732 0 0.7086782937 2.9580077454 -1.0138250142 0 -1.1750113165 -3.4231284603 -1.5954407632 0 1.7906783573 3.1549276052 -0.1667209953 0 -0.8514438036 -4.8292661683 -0.0695422253 0 -3.4771253841 -1.0974581098 -0.4652605762 0 -2.5169695981 -1.0852975095 2.1800957435 0 -2.2129105545 -2.4300163805 1.0452505859 0 1.4588950567 -1.8066018648 -0.3596135923 0 0.6288415219 -1.3973268432 -1.8715408474 0 -3.9609049797 0.7137186752 1.2043660607 0 -2.3593940061 1.3895824387 0.92121619 0 -2.9869443698 1.782944078 -1.5131689997 0 -4.5903145852 1.114286848 -1.187369145 0 -4.085021835 2.624244905 -0.416103305 0 -0.7960601496 1.5729497272 -1.6267664516 0 3.0675275199 2.3207352653 1.3543536665 0 0.3855284629 3.7354398197 -1.6933932594 0 -1.5231461739 -2.8721059444 -2.4534372897 0 -0.9392619463 -5.7144495961 0.5407643342 Gaussian 16 21-Jul-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_RR/water/CONF54/o #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_RR CONF54 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 2018.6781799115 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 -0.0456163494 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382298 0.000000 4.605942 6.713947 0.000000 3.033987 6.742555 2.278626 0.000000 4.455346 8.207372 2.860232 2.887957 0.000000 4.507052 8.978468 3.902931 3.166258 1.363480 0.000000 6.487158 10.270823 4.117435 4.413162 2.193739 2.262166 0.000000 3.211605 6.095265 1.419149 1.422870 2.480725 3.318173 4.310108 0.000000 5.180456 7.487119 1.453131 2.325246 3.613898 4.319823 4.363707 2.346621 0.000000 4.452549 7.820827 2.303119 1.441885 3.235360 3.472565 4.046603 2.325437 1.522917 0.000000 3.459685 6.776063 2.381864 2.466168 1.451744 2.461855 3.601727 1.545852 3.498042 3.319017 0.000000 2.780409 4.562309 2.445513 2.419502 3.813422 4.624898 5.787122 1.534101 3.366546 3.520664 2.516827 0.000000 5.635602 7.016556 2.468744 3.161007 5.031252 5.731277 5.884348 3.230943 1.524391 2.563249 4.643766 3.652112 0.000000 6.717081 7.105417 3.044522 4.444681 5.840948 6.758805 6.595608 4.108891 2.547119 3.922613 5.385446 4.315900 1.528179 0.000000 1.766038 4.012340 3.765532 3.003300 4.556052 5.090524 6.654214 2.592480 4.534193 4.337644 3.241604 1.401235 4.727466 5.517649 0.000000 4.047510 4.015656 2.750895 3.559491 4.733518 5.744937 6.551762 2.525325 3.710099 4.350874 3.464993 1.397593 3.635500 3.795066 2.387722 0.000000 2.682015 2.719380 4.877840 4.328490 5.877048 6.451617 7.995578 3.872587 5.646136 5.597981 4.499885 2.443078 5.565408 6.153969 1.392878 2.775732 0.000000 4.544319 2.730104 4.133379 4.737165 6.015589 6.984893 7.907057 3.827026 4.999240 5.608653 4.663941 2.442254 4.661523 4.649743 2.780752 1.390206 2.421662 0.000000 5.732468 9.080847 3.049754 3.737885 1.344756 2.211158 1.326594 3.277368 3.649462 3.606247 2.514417 4.677537 5.139596 5.738269 5.640430 5.339146 6.927504 6.678732 0.000000 3.984073 1.761860 5.002796 5.025301 6.482322 7.267604 8.528428 4.333465 5.817858 6.116812 5.068203 2.800484 5.516863 5.764179 2.392326 2.387774 1.388329 1.388196 7.355772 0.000000 5.788886 10.145934 4.468038 4.052861 2.095246 1.320817 1.363311 4.248922 4.665082 3.909812 3.490780 5.684952 6.156336 7.113849 6.300473 6.688044 7.674292 7.997955 2.100068 8.410565 0.000000 6.148466 8.435051 2.043686 3.226159 3.820549 4.536819 4.019410 3.177966 1.091700 2.176227 4.026288 4.316994 2.166104 2.760567 5.542705 4.549561 6.665989 5.853946 3.462048 6.776553 4.580086 0.000000 4.764721 8.107012 3.238811 2.055071 4.246757 4.281864 4.931379 3.197864 2.198032 1.089338 4.298979 4.134390 2.679371 4.172990 4.763883 4.945303 5.929300 6.079001 4.639071 6.484049 4.674628 2.814242 0.000000 4.944986 8.713173 2.793916 2.088989 2.810420 2.814309 3.150873 2.853210 2.181939 1.093279 3.370064 4.259297 3.468159 4.695680 5.056768 5.150345 6.390883 6.465777 3.006120 6.977765 2.975358 2.378149 1.785664 0.000000 2.770153 6.609211 3.336386 2.798282 2.066125 2.580939 4.235667 2.185436 4.359664 3.921930 1.086645 2.732525 5.405579 6.248047 2.959094 3.863421 4.177471 4.867476 3.328346 4.976350 3.815535 4.987820 4.772620 3.980508 0.000000 4.167045 6.632200 2.582114 3.376062 2.076143 3.289728 3.975378 2.151483 3.934760 4.119283 1.089705 2.759475 4.992210 5.439755 3.610658 3.312945 4.671324 4.439706 2.726534 4.997929 4.149295 4.350461 5.138993 4.201152 1.772687 0.000000 6.235953 7.842401 3.382086 3.662218 5.664671 6.180406 6.266041 4.065589 2.123206 2.776325 5.454437 4.577509 1.095361 2.160255 5.523564 4.672074 6.367452 5.635797 5.719583 6.396881 6.481996 2.510390 2.504687 3.600538 6.178372 5.914684 0.000000 4.904556 6.103818 2.706964 2.899147 5.189406 5.842930 6.381019 3.019222 2.145180 2.769676 4.550846 3.044377 1.094945 2.171763 3.925959 3.079353 4.648608 3.951887 5.558643 4.639305 6.475306 3.058923 2.781122 3.824419 5.141542 4.949334 1.761194 0.000000 6.477589 6.480294 2.759337 4.489452 5.583161 6.650862 6.530985 3.817343 2.823248 4.243836 4.964143 3.846231 2.180238 1.092415 5.113176 3.081207 5.671077 3.909955 5.512990 5.149849 7.096883 3.104047 4.699776 4.989356 5.829324 4.828712 3.078448 2.544560 0.000000 7.528399 8.138142 3.439324 5.010093 6.039148 6.954203 6.433436 4.693987 2.810632 4.240928 5.814679 5.148650 2.173026 1.094773 6.418844 4.682660 7.144429 5.613266 5.693765 6.776652 7.110170 2.579234 4.525124 4.816506 6.768287 5.832314 2.505396 3.082033 1.767497 0.000000 7.245615 7.050096 4.029738 5.192930 6.851651 7.732587 7.663801 4.945272 3.493549 4.729429 6.305075 4.910687 2.172938 1.093324 5.975111 4.261133 6.419783 4.842337 6.813936 5.904885 8.132094 3.771343 4.791633 5.584435 7.097225 6.364892 2.508274 2.508108 1.765535 1.769222 0.000000 4.913380 4.864882 2.332001 3.809378 4.675971 5.817386 6.240551 2.684446 3.304629 4.279770 3.601344 2.136456 3.242913 3.077177 3.367161 1.080052 3.855768 2.135022 5.010527 3.365353 6.589111 3.958318 4.951768 5.017059 4.255804 3.303453 4.332416 2.994971 2.203855 3.847052 3.658988 0.000000 2.784996 2.862264 5.853362 5.023911 6.586464 7.006109 8.729892 4.743257 6.563947 6.349060 5.252490 3.419086 6.485276 7.154821 2.152395 3.856926 1.081206 3.402728 7.726085 2.154040 8.276976 7.604441 6.593142 7.109727 4.749768 5.493412 7.211370 5.523236 6.720754 8.158334 7.374659 4.936960 0.000000 5.626043 2.880662 4.728419 5.641195 6.805354 7.862132 8.585999 4.677731 5.555739 6.366291 5.501187 3.418709 5.064977 4.727181 3.862696 2.152410 3.403467 1.081961 7.327345 2.154569 8.804611 6.307560 6.831392 7.229447 5.800458 5.141618 6.034840 4.458007 3.901063 5.646726 4.780381 2.465148 4.299217 0.000000 6.225587 8.930237 2.867484 4.189951 2.130272 3.237006 2.152614 3.448376 3.617434 4.005565 2.836543 4.707809 4.997710 5.310379 5.832629 5.089578 7.021711 6.406540 1.077489 7.248147 3.156678 3.304581 5.064583 3.593332 3.796310 2.672944 5.672771 5.499962 4.969537 5.186692 6.397172 4.579362 7.908170 6.919564 0.000000 6.399431 11.032978 5.444872 4.783072 3.135649 2.099513 2.154229 5.181238 5.480287 4.563390 4.479047 6.599461 6.933443 7.970234 7.109335 7.666486 8.487099 8.963480 3.141513 9.306931 1.078766 5.363716 5.158063 3.558678 4.672591 5.188036 7.133866 7.254570 8.038816 7.933995 8.963550 7.604268 9.015569 9.800354 4.169542 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4453926 0.1673277 0.1398845 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= 1.04D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.77D-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= 1073 1073 1073 1073 1073 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94185269197 -1778.00560147230 -0.063748780332 -1778.00552215010 0.000079322201 -1778.00606679889 -0.000544648783 -1778.00610102291 -0.000034224026 -1778.00610531550 -0.000004292593 -1778.00610579287 -0.000000477362 -1778.00610582870 -0.000000035830 -1778.00610583369 -0.000000004993 -1778.00610583407 -0.000000000380 -1778.00610583428 -0.000000000211 -1778.00610583418 0.000000000100 -1778.00610583 12 1.771906178816e+03 -8.222445218661e+03 2.653894341654e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603598898 LenY= 6602396586 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. PT45656.800S Wed Jul 21 07:08:04 2021 GINC-COPERNICIO PAULAPLA 21-Jul-2021 0 Single Point etaconazole_RR CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0061058 RMSD=6.383e-09 Dipole=-1.1652578,1.406659,-0.8699363 Quadrupole=7.8847826,-13.5390689,5.6542862,-5.8030844,-4.6776282,-3.2232559 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1646919593 -0.2697563946 1.8344015888 0 2.6513457792 4.6920278527 -0.193651854 0 -1.5658284372 -0.4897723989 -0.8580903494 0 -0.7149349955 -0.982004376 1.1975904792 0 -0.1752632168 -2.988720154 -0.8079374991 0 0.0379990946 -3.8889571698 0.1936457364 0 -1.6253603264 -4.5951566207 -1.1672040597 0 -0.3549816523 -0.6098491892 -0.1277370467 0 -2.693439319 -0.5450995324 0.0567987656 0 -2.1080208478 -1.3538385984 1.2067999228 0 0.487179022 -1.697179817 -0.8335249309 0 0.4263187938 0.7101353897 -0.1017139929 0 -3.1820133115 0.8455533764 0.4455761023 0 -3.740839392 1.6370979519 -0.7361605678 0 1.5363918962 0.9475125934 0.7197782728 0 0.0456907016 1.7368539134 -0.9701820803 0 2.2195142979 2.1612536088 0.7028588732 0 0.7086782937 2.9580077454 -1.0138250142 0 -1.1750113165 -3.4231284603 -1.5954407632 0 1.7906783573 3.1549276052 -0.1667209953 0 -0.8514438036 -4.8292661683 -0.0695422253 0 -3.4771253841 -1.0974581098 -0.4652605762 0 -2.5169695981 -1.0852975095 2.1800957435 0 -2.2129105545 -2.4300163805 1.0452505859 0 1.4588950567 -1.8066018648 -0.3596135923 0 0.6288415219 -1.3973268432 -1.8715408474 0 -3.9609049797 0.7137186752 1.2043660607 0 -2.3593940061 1.3895824387 0.92121619 0 -2.9869443698 1.782944078 -1.5131689997 0 -4.5903145852 1.114286848 -1.187369145 0 -4.085021835 2.624244905 -0.416103305 0 -0.7960601496 1.5729497272 -1.6267664516 0 3.0675275199 2.3207352653 1.3543536665 0 0.3855284629 3.7354398197 -1.6933932594 0 -1.5231461739 -2.8721059444 -2.4534372897 0 -0.9392619463 -5.7144495961 0.5407643342