Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization propiconazole_RR CONF199 water EM64L-G16RevC.01 8-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2622289/Gau-6172.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622289/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF199/o #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 propiconazole_RR CONF199 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7314 1.7273 1.3998 1.4294 1.3955 1.4167 1.3362 1.4381 1.3342 1.3065 1.3103 1.3472 1.5336 1.5264 1.5217 1.5182 1.0985 1.097 1.0879 1.5258 1.0926 1.0948 1.0885 1.0885 1.3942 1.3914 1.5222 1.0939 1.0922 1.3868 1.3846 1.0806 1.0906 1.0917 1.0907 1.3837 1.081 1.383 1.0808 1.078 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 110.2493 107.1972 122.2987 109.6974 127.6149 102.3007 101.9328 106.6116 110.6656 110.4716 107.9239 111.3681 109.736 101.8979 109.4103 108.7346 116.3952 110.3053 109.655 102.7671 111.2538 108.1511 111.6394 114.096 108.7901 114.307 107.8536 109.5301 108.0368 110.2336 106.5544 111.2222 108.6632 108.706 110.1861 110.5298 107.4297 123.3253 119.4372 117.2115 115.426 109.1928 107.6331 109.4236 108.8263 105.9044 121.8638 116.3032 121.8253 122.1977 119.5274 118.2749 112.4093 111.6108 110.6544 107.8365 106.643 107.4244 118.9767 120.2786 120.7447 118.7953 120.1769 121.0277 110.5427 123.1317 126.3094 119.1427 119.872 120.9844 115.5165 121.4565 123.0262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 5.4026 122.517 -115.7442 14.8516 138.6269 -101.632 -25.4153 -144.3339 95.1579 33.9528 -85.6406 154.9384 174.2775 0.9335 -92.9326 28.526 145.1517 79.149 -159.3924 -42.7668 -1.046 -179.6658 -173.9411 7.4391 -0.5589 179.1226 0.6436 179.2093 -0.0372 -179.7132 -54.9765 -175.5417 65.8735 61.3271 -59.2381 -177.8229 -177.1469 62.2878 -56.2969 -47.6126 134.294 -165.8901 16.0165 74.6733 -103.4201 -29.1175 90.2077 -145.9415 -148.0462 -28.721 95.1298 86.2198 -154.455 -30.6041 163.6113 43.4515 -72.1344 -81.6231 158.2171 42.6312 44.4376 -75.7222 168.6918 63.3371 -60.3989 -174.9252 -176.6054 59.6586 -54.8678 -60.5409 175.7231 61.1968 -0.116 -179.0647 178.0169 -0.9317 179.2923 -0.7464 1.0836 -178.9551 -67.5235 53.7905 173.3641 56.0912 177.4051 -63.0213 171.3823 -67.3038 52.2698 -178.8131 1.1547 0.1908 -179.8413 -0.4851 179.6288 179.5531 -0.3331 -179.8973 0.4508 0.135 -179.5169 -179.9581 -0.3087 -0.073 179.5764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2164.3853732376 39 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= 602 RedAO= T EigKep= 2.35D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.26D-07 NBFU= 599 Berny optimization. local minimum Step number 27 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00196 0.00332 0.00417 0.00539 0.00601 0.00868 0.01041 0.01573 0.01724 0.02222 0.02238 0.02257 0.02280 0.02302 0.02303 0.02315 0.02646 0.02667 0.03358 0.03389 0.03690 0.04196 0.04405 0.04733 0.04862 0.04974 0.05193 0.05398 0.05550 0.05575 0.05674 0.05825 0.06421 0.06847 0.08479 0.08700 0.08755 0.09362 0.09879 0.10614 0.10977 0.11103 0.12470 0.12489 0.12857 0.15030 0.15617 0.15825 0.15943 0.15980 0.16000 0.16005 0.16013 0.16130 0.16303 0.19002 0.20743 0.21637 0.22223 0.22438 0.23416 0.24006 0.24411 0.24747 0.24985 0.25396 0.26849 0.27070 0.28398 0.30015 0.30212 0.30341 0.32111 0.32682 0.33142 0.33933 0.34185 0.34317 0.34362 0.34450 0.34529 0.34591 0.34642 0.34803 0.34954 0.35036 0.35171 0.35633 0.35851 0.35905 0.36058 0.36161 0.36407 0.39130 0.39563 0.39804 0.41065 0.42077 0.43786 0.45376 0.45755 0.47927 0.48385 0.49163 0.51138 0.53622 0.54014 0.56571 0.60714 0.63011 -1.20704266e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33914 3.32918 2.69089 2.75210 2.67599 2.71947 2.57606 2.74376 2.54072 2.49579 2.50674 2.57603 2.91593 2.90211 2.87534 2.87377 2.07111 2.06961 2.05459 2.90158 2.06825 2.07099 2.05695 2.05434 2.64823 2.64153 2.89481 2.07165 2.06870 2.63132 2.62786 2.04347 2.06501 2.06890 2.06730 2.62418 2.04351 2.62318 2.04462 2.03696 2.03857 1.90855 1.87514 2.14082 1.91031 2.22417 1.79063 1.79059 1.85710 1.94532 1.91281 1.87067 1.94479 1.93180 1.76760 1.88755 1.88917 2.05689 1.92031 1.92944 1.78666 1.92623 1.87560 1.94729 1.99290 1.92851 2.00425 1.86323 1.89948 1.89618 1.92571 1.86945 1.94889 1.89992 1.88463 1.90188 1.92696 1.90082 2.16414 2.07489 2.04414 2.00891 1.90486 1.87628 1.91509 1.89752 1.85465 2.13399 2.01992 2.12928 2.13418 2.06989 2.07910 1.95825 1.93668 1.93080 1.88269 1.87135 1.88092 2.07016 2.10219 2.11084 2.06857 2.10461 2.11000 1.92770 2.14198 2.21342 2.07492 2.08830 2.11997 2.00539 2.12450 2.15326 -0.04703 1.98671 -2.15192 0.40326 2.57652 -1.61577 -0.36162 -2.44473 1.72254 0.60443 -1.47031 2.70887 3.03048 0.01436 -1.57179 0.52871 2.58980 1.42065 -2.76204 -0.70095 -0.01803 3.13664 -3.02654 0.12812 -0.00648 3.12655 0.01300 3.14086 -0.00382 -3.13670 -0.87039 -2.96973 1.22654 1.15507 -0.94428 -3.03119 -3.00403 1.17981 -0.90711 -0.92196 2.22542 -2.97272 0.17465 1.23059 -1.90522 -0.59938 1.46046 -2.62053 -2.65335 -0.59350 1.60869 1.39650 -2.82684 -0.62464 2.94068 0.83794 -1.17440 -1.35371 2.82674 0.81440 0.87529 -1.22744 3.04340 1.22833 -0.93340 -2.93796 -2.97037 1.15108 -0.85348 -0.92585 -3.08758 1.19104 -0.00571 3.13577 3.13020 -0.01151 -3.13526 -0.00011 0.01172 -3.13631 -1.17617 0.93129 3.01810 0.98015 3.08762 -1.10877 3.00170 -1.17402 0.91278 -3.13790 0.00589 0.00380 -3.13559 -0.00417 3.13595 -3.13929 0.00083 -3.13869 0.00432 0.00069 -3.13949 3.13887 -0.00415 -0.00125 3.13891 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00006 0.00008 0.00008 0.00010 0.00015 0.00008 0.00041 0.00033 0.00012 0.00009 0.00010 0.00007 -0.00023 -0.00020 -0.00016 -0.00012 3.33885 3.32888 2.69123 2.75145 2.67597 2.71938 2.57596 2.74395 2.54095 2.49612 2.50701 2.57612 2.91559 2.90242 2.87562 2.87361 2.07113 2.06963 2.05465 2.90190 2.06828 2.07100 2.05693 2.05434 2.64833 2.64150 2.89494 2.07173 2.06869 2.63135 2.62789 2.04348 2.06502 2.06892 2.06736 2.62428 2.04358 2.62337 2.04467 2.03688 2.03855 1.90882 1.87482 2.14068 1.91044 2.22449 1.79068 1.79071 1.85701 1.94496 1.91318 1.87096 1.94462 1.93173 1.76849 1.88812 1.88884 2.05662 1.91991 1.92911 1.78669 1.92619 1.87589 1.94757 1.99218 1.92867 2.00351 1.86316 1.89919 1.89723 1.92568 1.86960 1.94895 1.89936 1.88516 1.90188 1.92670 1.90107 2.16412 2.07470 2.04435 2.00816 1.90510 1.87698 1.91543 1.89711 1.85458 2.13406 2.02020 2.12892 2.13416 2.06991 2.07910 1.95874 1.93616 1.93084 1.88232 1.87167 1.88096 2.07054 2.10197 2.11068 2.06864 2.10457 2.10997 1.92753 2.14197 2.21361 2.07499 2.08850 2.11969 2.00527 2.12452 2.15337 -0.04128 1.99258 -2.14612 0.39830 2.57198 -1.62056 -0.36575 -2.44855 1.71872 0.60533 -1.46974 2.70909 3.03261 0.01403 -1.57847 0.52169 2.58306 1.41686 -2.76616 -0.70479 -0.01771 3.13696 -3.02879 0.12588 -0.00624 3.12676 0.01285 3.14070 -0.00389 -3.13673 -0.87525 -2.97394 1.22219 1.15008 -0.94861 -3.03566 -3.00908 1.17542 -0.91164 -0.92112 2.22603 -2.97191 0.17524 1.23118 -1.90485 -0.59708 1.46286 -2.61825 -2.65223 -0.59228 1.60979 1.39871 -2.82453 -0.62246 2.95485 0.85130 -1.16104 -1.33816 2.84148 0.82914 0.88971 -1.21384 3.05701 1.24339 -0.91843 -2.92341 -2.95512 1.16624 -0.83874 -0.90983 -3.07165 1.20656 -0.00603 3.13543 3.13009 -0.01164 -3.13505 -0.00015 0.01173 -3.13656 -1.16619 0.94077 3.02731 0.99017 3.09713 -1.09952 3.01159 -1.16463 0.92190 -3.13784 0.00598 0.00388 -3.13549 -0.00402 3.13603 -3.13889 0.00116 -3.13857 0.00441 0.00079 -3.13941 3.13863 -0.00435 -0.00141 3.13879 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.125361 0.018847 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.841591e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.767 1.7617 1.424 1.4563 1.4161 1.4391 1.3632 1.4519 1.3445 1.3207 1.3265 1.3632 1.543 1.5357 1.5216 1.5207 1.096 1.0952 1.0872 1.5354 1.0945 1.0959 1.0885 1.0871 1.4014 1.3978 1.5319 1.0963 1.0947 1.3924 1.3906 1.0814 1.0928 1.0948 1.094 1.3887 1.0814 1.3881 1.082 1.0779 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3517 107.4375 122.6599 109.4527 127.4357 102.5955 102.593 106.404 111.4586 109.5958 107.1815 111.4283 110.6842 101.2761 108.1489 108.2417 117.8514 110.0259 110.5486 102.3679 110.3647 107.4642 111.5713 114.1849 110.4952 114.835 106.755 108.832 108.6434 110.3351 107.1118 111.6634 108.8574 107.9816 108.9694 110.4068 108.9092 123.9962 118.8822 117.1208 115.102 109.1405 107.5031 109.7264 108.7197 106.2636 122.2685 115.733 121.9985 122.2795 118.5959 119.1236 112.1994 110.9639 110.6267 107.8702 107.2202 107.7688 118.6113 120.4467 120.9419 118.5206 120.5851 120.8943 110.4489 122.7264 126.8199 118.884 119.6506 121.4654 114.9006 121.7246 123.3728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -2.6947 113.8303 -123.2957 23.1053 147.6239 -92.5769 -20.7195 -140.0727 98.6943 34.6313 -84.2426 155.2066 173.6337 0.8227 -90.0568 30.2926 148.3847 81.3971 -158.2535 -40.1615 -1.0328 179.7162 -173.4081 7.3409 -0.3715 179.1381 0.745 179.9578 -0.2191 -179.7195 -49.8694 -170.1532 70.2756 66.1806 -54.1032 -173.6744 -172.1183 67.5979 -51.9733 -52.8243 127.5071 -170.3243 10.007 70.5074 -109.1613 -34.3422 83.6781 -150.1453 -152.0256 -34.0052 92.1714 80.0136 -161.9661 -35.7895 168.4885 48.0107 -67.2881 -77.5617 161.9605 46.6617 50.1504 -70.3274 174.3738 70.3781 -53.4801 -168.3329 -170.1899 65.952 -48.9009 -53.0472 -176.9054 68.2418 -0.327 179.6663 179.3471 -0.6596 -179.6371 -0.0062 0.6715 -179.6975 -67.3896 53.3591 172.9241 56.1586 176.9073 -63.5277 171.9847 -67.2665 52.2985 -179.7885 0.3377 0.2178 -179.656 -0.2392 179.6769 -179.8683 0.0478 -179.8337 0.2475 0.0395 -179.8792 179.8439 -0.2379 -0.0719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0471560556 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.326904 0.000000 2.932591 6.694008 0.000000 4.514394 6.656113 2.241324 0.000000 4.424036 8.132155 2.826679 2.832007 0.000000 5.696848 8.933772 3.813907 3.104178 1.336179 0.000000 5.876456 10.158134 4.038190 4.426763 2.173420 2.244639 0.000000 3.152822 6.045307 1.399756 1.395482 2.452871 3.288362 4.269710 0.000000 4.267244 7.539244 1.429365 2.296883 3.478912 4.094130 4.205295 2.321066 0.000000 4.943056 7.132397 2.292516 1.416737 3.753720 4.030546 4.851888 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5.664356 4.478025 2.430226 7.141491 1.386772 2.762434 7.692644 0.000000 4.497094 2.697354 4.731987 4.118645 5.967177 6.572644 8.011371 3.813858 5.409947 4.710835 5.954725 4.629789 2.430289 7.237826 2.767653 1.384626 7.308118 2.407832 0.000000 4.580755 8.957913 3.013236 3.732390 1.334153 2.183356 1.310311 3.236334 3.554236 4.287491 4.750971 2.487987 4.595417 5.603801 5.117232 5.684016 6.345724 6.480604 6.942118 0.000000 3.950699 1.727259 5.008943 4.976059 6.442049 7.256744 8.452609 4.318074 5.887903 5.509225 6.244016 5.042254 2.792427 7.630536 2.386827 2.382165 7.927570 1.383692 1.383012 7.268856 0.000000 6.377076 10.070950 4.360065 4.035741 2.058221 1.306542 1.347184 4.208189 4.434110 4.647808 5.806811 3.445805 5.657948 6.337991 6.528377 6.399100 6.669223 7.849781 7.740824 2.064411 8.370169 0.000000 4.905735 8.542187 2.063580 2.773718 3.220757 3.673428 3.400629 2.914683 1.098484 2.163910 2.152559 3.639338 4.219017 2.697869 4.992868 5.076615 3.317746 6.288550 6.354553 3.030481 6.861179 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2.165319 4.256427 3.984213 5.614628 1.088455 2.760702 6.811202 3.610108 3.299121 7.136353 4.654768 4.416412 3.314218 4.978640 3.780380 4.481700 4.575592 4.559310 5.850729 5.804075 0.000000 2.763182 6.543511 2.732721 3.317394 2.063249 3.241237 3.937841 2.169696 4.009812 4.343536 5.131562 1.088518 2.717817 6.462342 2.951323 3.832380 7.148833 4.153707 4.828762 2.710674 4.945731 4.089664 4.242671 4.918115 5.124580 5.040179 5.392796 1.754818 0.000000 6.414830 9.885647 3.994597 4.931382 5.681094 6.090138 5.370198 5.113146 2.805575 3.783996 2.149861 6.058370 6.093804 1.093852 6.642753 6.861284 2.149620 7.771558 7.959197 5.222944 8.353537 5.876543 2.505975 4.171580 3.777563 2.450911 3.060218 6.932367 6.524465 0.000000 6.467752 9.377695 4.509663 5.566409 6.789770 7.351583 6.843365 5.639196 3.467711 4.295703 2.128496 6.840676 6.232191 1.092181 6.591973 6.893298 2.140742 7.496283 7.763440 6.460761 8.024869 7.341966 3.689720 4.239860 4.495155 2.394961 2.470800 7.698771 7.210984 1.744746 0.000000 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6.797615 2.527088 4.236559 3.483798 5.095632 3.512413 1.397835 6.342309 2.388267 0.000000 7.361797 9.528084 4.593391 4.746183 6.393042 6.475222 6.563245 5.355293 3.243198 3.317152 2.588416 6.554303 6.125812 1.531870 6.977795 6.387693 0.000000 2.682848 2.719467 4.331574 4.872914 5.866828 6.927156 7.734301 3.874288 5.521563 5.461535 5.971719 4.514674 2.443515 7.452709 1.392436 2.777216 7.914522 0.000000 4.545059 2.729507 4.716275 4.122354 6.068737 6.735891 8.108554 3.828811 5.472312 4.750621 6.133046 4.714046 2.442118 7.394683 2.780293 1.390606 7.391083 2.422322 0.000000 4.478468 9.007106 3.050899 3.861856 1.344493 2.210589 1.326512 3.285907 3.515269 4.363208 4.610974 2.507798 4.618668 5.489825 5.085474 5.759276 6.435113 6.459981 7.009294 0.000000 3.984873 1.761729 5.014505 4.994222 6.506147 7.383332 8.498359 4.334862 5.998504 5.587877 6.497437 5.103328 2.800175 7.878235 2.391469 2.388315 8.081091 1.388657 1.388126 7.288074 0.000000 6.337160 10.222677 4.335220 4.131112 2.094704 1.320716 1.363176 4.252766 4.229587 4.616524 5.488660 3.495014 5.728962 5.956228 6.558627 6.541245 6.554976 7.908878 7.893170 2.099137 8.477946 0.000000 5.035417 8.622401 2.078797 2.719699 2.974674 3.283296 3.196619 2.858832 1.095986 2.158347 2.164219 3.479178 4.224347 2.768827 5.060358 5.046657 3.530408 6.364588 6.352588 2.911515 6.899804 3.352497 0.000000 5.212302 6.627339 2.763411 2.089817 4.679794 4.982524 5.924504 2.763890 2.177138 1.095192 2.741573 4.200936 3.156739 3.510562 4.262729 3.154669 3.265095 5.121632 4.229884 5.290926 5.086468 5.696697 3.062671 0.000000 6.150406 8.149678 3.248240 2.047482 4.157912 4.002313 5.024962 3.199955 2.202892 1.087244 3.171959 4.190454 4.198090 3.446416 5.437732 4.313634 3.088829 6.493940 5.571755 4.762973 6.528864 4.542621 2.423532 1.793146 0.000000 4.554425 8.277693 2.513269 4.313369 4.783721 5.544147 4.957207 3.899447 2.114266 3.475199 1.094471 4.862234 4.637932 2.151721 4.914054 5.591659 3.501718 6.009639 6.582328 4.387056 6.744085 5.581095 2.521895 3.684701 4.110236 0.000000 4.819766 7.299915 2.702364 3.842003 5.355030 6.004555 6.041024 3.720919 2.142336 2.766643 1.095919 5.081663 4.097625 2.174435 4.559621 4.672777 2.802064 5.438748 5.534873 5.381008 5.856370 6.342155 3.058057 2.461257 3.472215 1.762031 0.000000 4.164766 6.746141 3.368951 2.572330 2.077152 2.604842 4.248435 2.158179 4.187073 3.944131 5.599517 1.088492 2.819014 6.748860 3.659713 3.423487 7.152984 4.745724 4.563110 3.333674 5.103678 3.835724 4.259813 4.563699 4.475608 5.827548 5.852592 0.000000 2.712594 6.607394 2.802029 3.329562 2.065063 3.282364 3.952167 2.175453 4.031549 4.374602 5.189017 1.087112 2.715283 6.512784 2.926217 3.873386 7.256230 4.154565 4.877511 2.703096 4.971479 4.132687 4.147927 4.935007 5.140753 5.091317 5.462765 1.770191 0.000000 6.777618 10.138639 4.039406 4.844416 5.435380 5.611037 5.019211 5.109108 2.774041 3.680897 2.159454 5.956489 6.200724 1.096269 6.891745 6.882221 2.163813 8.049258 8.039971 5.068203 8.546706 5.336962 2.516911 4.122724 3.611168 2.512316 3.071323 6.751540 6.527323 0.000000 6.843737 9.809241 4.521638 5.619402 6.586198 6.987383 6.437728 5.714335 3.476188 4.337806 2.137068 6.813658 6.455094 1.094710 6.935605 7.078147 2.149748 7.899262 8.025679 6.237669 8.382948 6.866898 3.711881 4.357744 4.508866 2.376194 2.528440 7.654599 7.249148 1.752823 0.000000 4.915136 4.866290 3.780155 2.315842 4.758218 5.105828 6.717356 2.686416 4.154621 3.071792 5.136650 3.660370 2.137811 6.201516 3.368957 1.081359 6.040880 3.858572 2.137019 5.834776 3.367353 6.269335 4.879950 2.791949 3.690726 5.794632 4.796639 3.421235 4.280070 6.692122 7.036404 0.000000 7.381932 9.443917 4.449624 4.126644 5.886393 5.789003 6.153978 4.970581 3.046235 2.759665 2.935155 6.087165 5.848658 2.192187 6.870884 6.014491 1.092754 7.854955 7.106024 6.089561 7.938878 5.937915 3.218417 2.885152 2.235049 3.935071 3.240383 6.565462 6.906433 2.506754 3.073770 5.516033 0.000000 7.287230 8.901500 4.751466 4.869958 6.856472 7.043216 7.298620 5.437780 3.577872 3.447550 2.812862 6.791547 5.942030 2.178375 6.739075 6.055227 1.094814 7.518101 6.902128 7.005241 7.573639 7.283587 4.139601 3.037291 3.400708 3.764043 2.581520 7.350982 7.451635 3.078566 2.544819 5.755025 1.768323 0.000000 8.391159 10.563347 5.621989 5.759426 7.280666 7.265641 7.221268 6.411824 4.243992 4.346264 3.522057 7.553850 7.218256 2.173497 8.062171 7.460826 1.093965 8.991942 8.448211 7.240862 9.148997 7.212884 4.375127 4.321817 3.973408 4.302671 3.778376 8.149218 8.267198 2.530378 2.443632 7.074600 1.760306 1.768160 0.000000 2.786770 2.862515 5.033134 5.849936 6.559605 7.709324 8.320443 4.745211 6.285571 6.392666 6.601040 5.259005 3.419926 8.101773 2.152743 3.858590 8.676544 1.081381 3.403426 7.013167 2.154525 8.623312 7.105871 6.060302 7.449389 6.491123 6.061503 5.556586 4.720209 8.700469 8.444883 4.939948 8.705235 8.270574 9.736511 0.000000 5.626828 2.878982 5.614301 4.716757 6.878653 7.403158 8.931273 4.680100 6.209656 5.290729 6.859555 5.561513 3.418942 8.007880 3.862252 2.153033 7.815337 3.403735 1.081965 7.894839 2.154034 8.598526 7.087766 4.683640 5.979736 7.412673 6.215012 5.278714 5.820343 8.686246 8.654862 2.467455 7.477306 7.256188 8.831057 4.299323 0.000000 3.823093 8.758551 2.965514 4.336813 2.129920 3.236644 2.152990 3.459259 3.687043 4.749990 4.531682 2.823623 4.583301 5.548396 4.760552 5.866435 6.663322 6.104226 7.012158 1.077912 7.091904 3.156272 3.271574 5.546924 5.318614 4.080008 5.238982 3.793029 2.645577 5.216062 6.150301 6.125049 6.480352 7.160326 7.489611 6.518319 7.977255 0.000000 7.409196 11.152421 5.280366 4.855906 3.135018 2.099141 2.154027 5.184600 4.976484 5.242645 6.183276 4.485018 6.667764 6.431166 7.572651 7.373442 6.900941 8.911064 8.738799 3.140661 9.410615 1.078766 4.030055 6.335961 4.959601 6.344621 7.075064 4.695540 5.172150 5.709755 7.354395 6.988051 6.211159 7.709698 7.438294 9.657553 9.374806 4.169293 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3496821 0.1472186 0.1262571 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2138.1052586098 39 39 39 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 -0.0463657598 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 624 A 602 A 602 962 624 89 89 2142.4262475926 39 39 39 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 -0.0469038751 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 624 A 602 A 602 962 624 89 89 2143.2081276214 39 39 39 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 -0.0469422686 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 624 A 602 A 602 962 624 89 89 2142.8835019812 39 39 39 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 -0.0469366541 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 624 A 602 A 602 962 624 89 89 2143.5070975610 39 39 39 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 -0.0469763478 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 624 A 602 A 602 962 624 89 89 2143.5382145817 39 39 39 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 -0.0469653527 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 624 A 602 A 602 962 624 89 89 2143.8372848552 39 39 39 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 -0.0470116381 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 624 A 602 A 602 962 624 89 89 2143.8894273117 39 39 39 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 -0.0470504996 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 624 A 602 A 602 962 624 89 89 2143.6318831892 39 39 39 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 -0.0470462489 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 624 A 602 A 602 962 624 89 89 2143.6541846667 39 39 39 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 -0.0470700880 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 624 A 602 A 602 962 624 89 89 2143.7124701218 39 39 39 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 -0.0470794894 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 624 A 602 A 602 962 624 89 89 2143.7867433567 39 39 39 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 -0.0470850745 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 624 A 602 A 602 962 624 89 89 2143.9920837866 39 39 39 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 -0.0470959845 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 624 A 602 A 602 962 624 89 89 2144.1491559256 39 39 39 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 -0.0471081213 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 624 A 602 A 602 962 624 89 89 2144.2399713648 39 39 39 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 -0.0471153527 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 624 A 602 A 602 962 624 89 89 2144.0203067103 39 39 39 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 -0.0470981700 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 624 A 602 A 602 962 624 89 89 2144.1483516641 39 39 39 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 -0.0471060416 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 624 A 602 A 602 962 624 89 89 2144.1682120923 39 39 39 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 -0.0471146434 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 624 A 602 A 602 962 624 89 89 2143.8580771885 39 39 39 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 -0.0470869171 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 624 A 602 A 602 962 624 89 89 2144.1109123798 39 39 39 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 -0.0471086940 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 624 A 602 A 602 962 624 89 89 2144.1071983259 39 39 39 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 -0.0471087121 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 624 A 602 A 602 962 624 89 89 2143.9319528117 39 39 39 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 -0.0470923280 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 624 A 602 A 602 962 624 89 89 2144.1000936676 39 39 39 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 -0.0471078856 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 624 A 602 A 602 962 624 89 89 2144.0973677329 39 39 39 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 -0.0471075628 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 624 A 602 A 602 962 624 89 89 2143.9027484703 39 39 39 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 -0.0470905694 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 624 A 602 A 602 962 624 89 89 2144.0987104318 39 39 39 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 -0.0471079276 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= 602 RedAO= T EigKep= 2.36D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.48D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.72888469444 -1816.94558443184 -0.216699737407 -1817.23309999382 -0.287515561974 -1817.24756824052 -0.014468246705 -1817.25822839246 -0.010660151937 -1817.25858348711 -0.000355094653 -1817.25862357196 -0.000040084846 -1817.25862641700 -0.000002845039 -1817.25862668669 -0.000000269690 -1817.25862671401 -0.000000027320 -1817.25862671704 -0.000000003033 -1817.25862671749 -0.000000000447 -1817.25862671737 0.000000000117 -1817.25862671757 -0.000000000198 -1817.25862671744 0.000000000130 -1817.25862672 15 1.812061966843e+03 -8.604979779696e+03 2.811315109553e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. -8.64413558e-01 1.31044129e+00 -2.29096654e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000488559 0.003016306 0.016067992 0.002359211 -0.015363773 -0.001418330 -0.004189256 -0.000353253 0.014347973 0.007644672 0.005329127 -0.012593641 0.000914757 -0.010892736 0.006414671 0.007800180 0.001078986 -0.017021456 -0.005105061 0.012977914 0.006383220 0.012456924 -0.007505016 0.001332662 -0.009747868 0.006643060 -0.003638871 -0.012109579 0.001178277 -0.006587989 -0.001220674 -0.002087375 0.002294580 0.007013197 -0.005431696 0.001666081 0.000181742 -0.000455667 -0.000932282 -0.002656466 0.001247572 0.001824592 0.001076872 -0.002555261 -0.006062559 0.000023452 0.001961139 -0.004757250 -0.001329911 0.001157770 -0.003879298 -0.000063137 -0.003623346 0.003793836 0.000442530 -0.000615509 -0.005061756 -0.003533856 -0.008600797 0.013251691 -0.001280419 0.007820201 0.001162601 -0.000248914 0.016969465 -0.006723569 0.001691394 -0.000826850 0.000091974 0.001567377 -0.000838293 0.001277998 0.000956282 0.000698591 0.000505051 0.001622080 0.000273767 0.001384339 0.000950991 -0.000788765 -0.001046150 -0.001371850 -0.000182457 -0.001754620 -0.001809263 0.000015266 0.000321310 0.000722552 0.001662505 0.000578127 -0.001553878 -0.000893435 0.000892215 -0.000697140 0.001801314 0.000275501 0.001455395 0.000564712 -0.000273414 0.000365810 -0.002197592 -0.000504491 -0.002273943 0.000895524 -0.000130968 0.000045006 -0.000317561 0.000324660 0.000208426 -0.000966962 -0.000769603 0.000142669 -0.001159676 -0.000713289 0.000038256 0.000364524 -0.000321537 0.017021456 0.005268328 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26300582574 -1817.26372581801 -0.000719992268 -1817.26372920925 -0.000003391244 -1817.26373037247 -0.000001163216 -1817.26373314477 -0.000002772303 -1817.26373320182 -0.000000057044 -1817.26373320466 -0.000000002847 -1817.26373320513 -0.000000000469 -1817.26373320525 -0.000000000116 -1817.26373320519 0.000000000059 -1817.26373320517 0.000000000022 -1817.26373321 11 1.811334644914e+03 -8.563987358857e+03 2.791330870143e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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) PT237078.100S Thu Sep 9 01:13:11 2021 -7.00295959e-01 1.32568132e+00 -2.61727604e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2637332 2.098E-9 2.271E-6 9.3929764,-14.5685798,5.1756034,-4.8614534,4.334027,-3.2262918 C01 [X(C15H17Cl2N3O2)] -0.9032842 -0.9633813 -0.7565189 0.000003047 0.000003395 0.000001679 0.000005339 0.000000675 0.000003123 0.000002513 0.000001112 0.000000128 -0.000001278 -0.000000808 -0.000000122 -0.000001326 0.000001030 -0.000001044 -0.000002653 0.000003223 -0.000003373 -0.000001684 0.000002840 -0.000002899 -0.000001124 0.000001453 -0.000001437 -0.000001803 -0.000000398 -0.000000273 -0.000001038 -0.000000987 0.000000473 0.000000068 -0.000001737 0.000001158 -0.000000476 0.000003315 -0.000002248 0.000001959 0.000001028 0.000001237 -0.000001022 -0.000003232 0.000000885 0.000002718 0.000001901 -0.000000774 0.000001235 0.000000377 0.000000638 -0.000001406 -0.000004721 0.000001564 0.000004145 0.000001600 0.000002162 0.000002518 0.000000109 0.000001524 -0.000001435 0.000002084 -0.000003491 0.000003729 0.000002315 0.000002205 -0.000003978 0.000001041 -0.000004650 -0.000001913 -0.000000746 -0.000000882 -0.000000686 -0.000002125 0.000000768 -0.000002466 -0.000002268 -0.000000653 0.000000502 -0.000000828 0.000001050 0.000000844 -0.000002090 0.000001974 -0.000000029 0.000002081 -0.000002009 0.000000593 0.000003625 -0.000001652 -0.000001952 -0.000002467 0.000000272 -0.000000350 -0.000003279 0.000001982 0.000000275 -0.000000495 0.000000442 -0.000001874 -0.000004329 0.000000895 -0.000001024 -0.000004719 0.000002236 -0.000002513 -0.000005344 0.000001523 0.000004987 0.000002950 0.000002067 0.000002236 -0.000000233 0.000001931 -0.000000246 0.000003074 -0.000001911 -0.000004434 0.000001578 -0.000004498 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-305 PAULAPLA Optimization propiconazole_RR CONF199 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF199 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF199/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.767 1.7617 1.424 1.4563 1.4161 1.4391 1.3632 1.4519 1.3445 1.3207 1.3265 1.3632 1.543 1.5357 1.5216 1.5207 1.096 1.0952 1.0872 1.5354 1.0945 1.0959 1.0885 1.0871 1.4014 1.3978 1.5319 1.0963 1.0947 1.3924 1.3906 1.0814 1.0928 1.0948 1.094 1.3887 1.0814 1.3881 1.082 1.0779 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3517 107.4375 122.6599 109.4527 127.4357 102.5955 102.593 106.404 111.4586 109.5958 107.1815 111.4283 110.6842 101.2761 108.1489 108.2417 117.8514 110.0259 110.5486 102.3679 110.3647 107.4642 111.5713 114.1849 110.4952 114.835 106.755 108.832 108.6434 110.3351 107.1118 111.6634 108.8574 107.9816 108.9694 110.4068 108.9092 123.9962 118.8822 117.1208 115.102 109.1405 107.5031 109.7264 108.7197 106.2636 122.2685 115.733 121.9985 122.2795 118.5959 119.1236 112.1994 110.9639 110.6267 107.8702 107.2202 107.7688 118.6113 120.4467 120.9419 118.5206 120.5851 120.8943 110.4489 122.7264 126.8199 118.884 119.6506 121.4654 114.9006 121.7246 123.3728 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -2.6947 113.8303 -123.2957 23.1053 147.6239 -92.5769 -20.7195 -140.0727 98.6943 34.6313 -84.2426 155.2066 173.6337 0.8227 -90.0568 30.2926 148.3847 81.3971 -158.2535 -40.1615 -1.0328 179.7162 -173.4081 7.3409 -0.3715 179.1381 0.745 179.9578 -0.2191 -179.7195 -49.8694 -170.1532 70.2756 66.1806 -54.1032 -173.6744 -172.1183 67.5979 -51.9733 -52.8243 127.5071 -170.3243 10.007 70.5074 -109.1613 -34.3422 83.6781 -150.1453 -152.0256 -34.0052 92.1714 80.0136 -161.9661 -35.7895 168.4885 48.0107 -67.2881 -77.5617 161.9605 46.6617 50.1504 -70.3274 174.3738 70.3781 -53.4801 -168.3329 -170.1899 65.952 -48.9009 -53.0472 -176.9054 68.2418 -0.327 179.6663 179.3471 -0.6596 -179.6371 -0.0062 0.6715 -179.6975 -67.3896 53.3591 172.9241 56.1586 176.9073 -63.5277 171.9847 -67.2665 52.2985 -179.7885 0.3377 0.2178 -179.656 -0.2392 179.6769 -179.8683 0.0478 -179.8337 0.2475 0.0395 -179.8792 179.8439 -0.2379 -0.0719 179.8463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00160 0.00242 0.00351 0.00401 0.00506 0.00593 0.00785 0.00865 0.01303 0.01703 0.01767 0.02071 0.02422 0.02449 0.02500 0.02739 0.02999 0.03337 0.03429 0.03712 0.03737 0.03763 0.03823 0.04040 0.04214 0.04413 0.04509 0.04612 0.05044 0.05055 0.05248 0.05805 0.05987 0.07077 0.07150 0.07279 0.07473 0.08362 0.08833 0.09168 0.10003 0.10315 0.10609 0.11181 0.11250 0.11538 0.11618 0.11813 0.11978 0.12017 0.12278 0.13432 0.14681 0.14938 0.15351 0.15621 0.15898 0.17576 0.18268 0.19389 0.19560 0.20014 0.20843 0.21347 0.22196 0.22338 0.23750 0.23887 0.24500 0.25143 0.25252 0.25355 0.26169 0.27785 0.28349 0.28857 0.29309 0.30242 0.30923 0.32320 0.32549 0.32922 0.32944 0.33009 0.33204 0.33300 0.33435 0.34123 0.34229 0.34749 0.35010 0.35172 0.36185 0.36283 0.36378 0.36552 0.37061 0.37423 0.37760 0.37982 0.39000 0.39785 0.41721 0.42500 0.45396 0.46398 0.48671 0.50271 0.52553 0.54867 Angle between quadratic step and forces= 77.48 degrees. 1 2 0.00016609 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33914 3.32918 2.69089 2.75210 2.67599 2.71947 2.57606 2.74376 2.54072 2.49579 2.50674 2.57603 2.91593 2.90211 2.87534 2.87377 2.07111 2.06961 2.05459 2.90158 2.06825 2.07099 2.05695 2.05434 2.64823 2.64153 2.89481 2.07165 2.06870 2.63132 2.62786 2.04347 2.06501 2.06890 2.06730 2.62418 2.04351 2.62318 2.04462 2.03696 2.03857 1.90855 1.87514 2.14082 1.91031 2.22417 1.79063 1.79059 1.85710 1.94532 1.91281 1.87067 1.94479 1.93180 1.76760 1.88755 1.88917 2.05689 1.92031 1.92944 1.78666 1.92623 1.87560 1.94729 1.99290 1.92851 2.00425 1.86323 1.89948 1.89618 1.92571 1.86945 1.94889 1.89992 1.88463 1.90188 1.92696 1.90082 2.16414 2.07489 2.04414 2.00891 1.90486 1.87628 1.91509 1.89752 1.85465 2.13399 2.01992 2.12928 2.13418 2.06989 2.07910 1.95825 1.93668 1.93080 1.88269 1.87135 1.88092 2.07016 2.10219 2.11084 2.06857 2.10461 2.11000 1.92770 2.14198 2.21342 2.07492 2.08830 2.11997 2.00539 2.12450 2.15326 -0.04703 1.98671 -2.15192 0.40326 2.57652 -1.61577 -0.36162 -2.44473 1.72254 0.60443 -1.47031 2.70887 3.03048 0.01436 -1.57179 0.52871 2.58980 1.42065 -2.76204 -0.70095 -0.01803 3.13664 -3.02654 0.12812 -0.00648 3.12655 0.01300 3.14086 -0.00382 -3.13670 -0.87039 -2.96973 1.22654 1.15507 -0.94428 -3.03119 -3.00403 1.17981 -0.90711 -0.92196 2.22542 -2.97272 0.17465 1.23059 -1.90522 -0.59938 1.46046 -2.62053 -2.65335 -0.59350 1.60869 1.39650 -2.82684 -0.62464 2.94068 0.83794 -1.17440 -1.35371 2.82674 0.81440 0.87529 -1.22744 3.04340 1.22833 -0.93340 -2.93796 -2.97037 1.15108 -0.85348 -0.92585 -3.08758 1.19104 -0.00571 3.13577 3.13020 -0.01151 -3.13526 -0.00011 0.01172 -3.13631 -1.17617 0.93129 3.01810 0.98015 3.08762 -1.10877 3.00170 -1.17402 0.91278 -3.13790 0.00589 0.00380 -3.13559 -0.00417 3.13595 -3.13929 0.00083 -3.13869 0.00432 0.00069 -3.13949 3.13887 -0.00415 -0.00125 3.13891 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00009 0.00010 0.00009 -0.00008 -0.00009 -0.00009 -0.00006 -0.00005 -0.00005 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00004 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 0.00012 0.00011 0.00011 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 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 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -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 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00009 0.00010 0.00009 -0.00008 -0.00009 -0.00009 -0.00006 -0.00005 -0.00005 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00002 0.00001 0.00004 0.00005 0.00004 0.00004 0.00004 0.00004 0.00004 0.00005 0.00004 0.00011 0.00010 0.00010 0.00012 0.00011 0.00011 0.00012 0.00011 0.00011 0.00008 0.00008 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00005 0.00004 0.00005 0.00005 0.00005 0.00005 0.00005 0.00004 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 3.33915 3.32919 2.69089 2.75210 2.67598 2.71947 2.57606 2.74376 2.54072 2.49579 2.50674 2.57603 2.91592 2.90212 2.87534 2.87377 2.07111 2.06961 2.05459 2.90158 2.06825 2.07099 2.05695 2.05435 2.64823 2.64153 2.89482 2.07165 2.06870 2.63132 2.62786 2.04347 2.06501 2.06890 2.06730 2.62418 2.04351 2.62318 2.04462 2.03696 2.03857 1.90855 1.87513 2.14082 1.91031 2.22417 1.79063 1.79059 1.85710 1.94531 1.91281 1.87068 1.94479 1.93180 1.76761 1.88756 1.88917 2.05689 1.92031 1.92944 1.78666 1.92623 1.87561 1.94729 1.99290 1.92850 2.00425 1.86323 1.89947 1.89619 1.92571 1.86945 1.94889 1.89993 1.88463 1.90188 1.92696 1.90082 2.16414 2.07488 2.04414 2.00890 1.90486 1.87629 1.91509 1.89752 1.85465 2.13399 2.01992 2.12928 2.13418 2.06989 2.07910 1.95825 1.93668 1.93080 1.88269 1.87135 1.88092 2.07016 2.10219 2.11084 2.06857 2.10461 2.11000 1.92770 2.14198 2.21342 2.07492 2.08830 2.11997 2.00539 2.12450 2.15326 -0.04694 1.98681 -2.15183 0.40318 2.57644 -1.61586 -0.36169 -2.44478 1.72249 0.60444 -1.47031 2.70887 3.03048 0.01436 -1.57181 0.52870 2.58979 1.42063 -2.76205 -0.70096 -0.01803 3.13664 -3.02655 0.12813 -0.00648 3.12655 0.01301 3.14086 -0.00383 -3.13670 -0.87039 -2.96975 1.22653 1.15506 -0.94430 -3.03120 -3.00404 1.17979 -0.90712 -0.92193 2.22544 -2.97270 0.17467 1.23060 -1.90521 -0.59934 1.46051 -2.62049 -2.65331 -0.59346 1.60873 1.39654 -2.82679 -0.62460 2.94079 0.83805 -1.17430 -1.35359 2.82686 0.81451 0.87540 -1.22734 3.04350 1.22841 -0.93333 -2.93789 -2.97029 1.15116 -0.85340 -0.92576 -3.08749 1.19113 -0.00571 3.13577 3.13019 -0.01151 -3.13526 -0.00011 0.01172 -3.13631 -1.17612 0.93134 3.01814 0.98020 3.08766 -1.10872 3.00175 -1.17398 0.91282 -3.13790 0.00590 0.00380 -3.13559 -0.00417 3.13595 -3.13929 0.00083 -3.13869 0.00432 0.00069 -3.13948 3.13886 -0.00415 -0.00126 3.13891 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000918 0.000166 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.996558e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.767 1.7617 1.424 1.4563 1.4161 1.4391 1.3632 1.4519 1.3445 1.3207 1.3265 1.3632 1.543 1.5357 1.5216 1.5207 1.096 1.0952 1.0872 1.5354 1.0945 1.0959 1.0885 1.0871 1.4014 1.3978 1.5319 1.0963 1.0947 1.3924 1.3906 1.0814 1.0928 1.0948 1.094 1.3887 1.0814 1.3881 1.082 1.0779 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 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 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.3517 107.4375 122.6599 109.4527 127.4357 102.5955 102.593 106.404 111.4586 109.5958 107.1815 111.4283 110.6842 101.2761 108.1489 108.2417 117.8514 110.0259 110.5486 102.3679 110.3647 107.4642 111.5713 114.1849 110.4952 114.835 106.755 108.832 108.6434 110.3351 107.1118 111.6634 108.8574 107.9816 108.9694 110.4068 108.9092 123.9962 118.8822 117.1208 115.102 109.1405 107.5031 109.7264 108.7197 106.2636 122.2685 115.733 121.9985 122.2795 118.5959 119.1236 112.1994 110.9639 110.6267 107.8702 107.2202 107.7688 118.6113 120.4467 120.9419 118.5206 120.5851 120.8943 110.4489 122.7264 126.8199 118.884 119.6506 121.4654 114.9006 121.7246 123.3728 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 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 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 -2.6947 113.8303 -123.2957 23.1053 147.6239 -92.5769 -20.7195 -140.0727 98.6943 34.6313 -84.2426 155.2066 173.6337 0.8227 -90.0568 30.2926 148.3847 81.3971 -158.2535 -40.1615 -1.0328 179.7162 -173.4081 7.3409 -0.3715 179.1381 0.745 179.9578 -0.2191 -179.7195 -49.8694 -170.1532 70.2756 66.1806 -54.1032 -173.6744 -172.1183 67.5979 -51.9733 -52.8243 127.5071 -170.3243 10.007 70.5074 -109.1613 -34.3422 83.6781 -150.1453 -152.0256 -34.0052 92.1714 80.0136 -161.9661 -35.7895 168.4885 48.0107 -67.2881 -77.5617 161.9605 46.6617 50.1504 -70.3274 174.3738 70.3781 -53.4801 -168.3329 -170.1899 65.952 -48.9009 -53.0472 -176.9054 68.2418 -0.327 179.6663 179.3471 -0.6596 -179.6371 -0.0062 0.6715 -179.6975 -67.3896 53.3591 172.9241 56.1586 176.9073 -63.5277 171.9847 -67.2665 52.2985 -179.7885 0.3377 0.2178 -179.656 -0.2392 179.6769 -179.8683 0.0478 -179.8337 0.2475 0.0395 -179.8792 179.8439 -0.2379 -0.0719 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2144.0987104318 39 39 39 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 -0.0471079276 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383524 0.000000 3.063785 6.729634 0.000000 4.605110 6.704686 2.274167 0.000000 4.371883 8.235412 2.834025 2.900566 0.000000 5.683583 9.108309 3.782867 3.144808 1.363191 0.000000 5.785465 10.236747 4.041469 4.560928 2.193968 2.262435 0.000000 3.211060 6.096510 1.423959 1.416072 2.478548 3.313466 4.320346 0.000000 4.484666 7.685255 1.456346 2.307402 3.374603 3.884152 4.089941 2.350099 0.000000 5.115410 7.240173 2.302756 1.439083 3.759276 3.959047 4.896574 2.301643 1.521562 0.000000 4.926835 8.050328 2.411076 3.684444 4.744539 5.325590 5.125947 3.597454 1.520733 2.605721 0.000000 3.426942 6.814856 2.452806 2.382681 1.451936 2.470351 3.599987 1.543041 3.413342 3.530837 4.757013 0.000000 2.780326 4.561874 2.419293 2.439823 3.820733 4.703897 5.762417 1.535733 3.468147 3.212838 4.357825 2.532486 0.000000 6.446979 9.393977 3.807442 4.645854 5.709879 6.013378 5.671480 4.885145 2.575202 3.349346 1.535448 5.967337 5.756108 0.000000 1.766996 4.011530 3.014690 3.762121 4.531188 5.634706 6.351731 2.594040 4.298140 4.391882 4.902219 3.243279 1.401383 6.407947 0.000000 4.048448 4.015736 3.539063 2.738847 4.787190 5.402394 6.797615 2.527088 4.236559 3.483798 5.095632 3.512413 1.397835 6.342309 2.388267 0.000000 7.361797 9.528084 4.593391 4.746183 6.393042 6.475222 6.563245 5.355293 3.243198 3.317152 2.588416 6.554303 6.125812 1.531870 6.977795 6.387693 0.000000 2.682848 2.719467 4.331574 4.872914 5.866828 6.927156 7.734301 3.874288 5.521563 5.461535 5.971719 4.514674 2.443515 7.452709 1.392436 2.777216 7.914522 0.000000 4.545059 2.729507 4.716275 4.122354 6.068737 6.735891 8.108554 3.828811 5.472312 4.750621 6.133046 4.714046 2.442118 7.394683 2.780293 1.390606 7.391083 2.422322 0.000000 4.478468 9.007106 3.050899 3.861856 1.344493 2.210589 1.326512 3.285907 3.515269 4.363208 4.610974 2.507798 4.618668 5.489825 5.085474 5.759276 6.435113 6.459981 7.009294 0.000000 3.984873 1.761729 5.014505 4.994222 6.506147 7.383332 8.498359 4.334862 5.998504 5.587877 6.497437 5.103328 2.800175 7.878235 2.391469 2.388315 8.081091 1.388657 1.388126 7.288074 0.000000 6.337160 10.222677 4.335220 4.131112 2.094704 1.320716 1.363176 4.252766 4.229587 4.616524 5.488660 3.495014 5.728962 5.956228 6.558627 6.541245 6.554976 7.908878 7.893170 2.099137 8.477946 0.000000 5.035417 8.622401 2.078797 2.719699 2.974674 3.283296 3.196619 2.858832 1.095986 2.158347 2.164219 3.479178 4.224347 2.768827 5.060358 5.046657 3.530408 6.364588 6.352588 2.911515 6.899804 3.352497 0.000000 5.212302 6.627339 2.763411 2.089817 4.679794 4.982524 5.924504 2.763890 2.177138 1.095192 2.741573 4.200936 3.156739 3.510562 4.262729 3.154669 3.265095 5.121632 4.229884 5.290926 5.086468 5.696697 3.062671 0.000000 6.150406 8.149678 3.248240 2.047482 4.157912 4.002313 5.024962 3.199955 2.202892 1.087244 3.171959 4.190454 4.198090 3.446416 5.437732 4.313634 3.088829 6.493940 5.571755 4.762973 6.528864 4.542621 2.423532 1.793146 0.000000 4.554425 8.277693 2.513269 4.313369 4.783721 5.544147 4.957207 3.899447 2.114266 3.475199 1.094471 4.862234 4.637932 2.151721 4.914054 5.591659 3.501718 6.009639 6.582328 4.387056 6.744085 5.581095 2.521895 3.684701 4.110236 0.000000 4.819766 7.299915 2.702364 3.842003 5.355030 6.004555 6.041024 3.720919 2.142336 2.766643 1.095919 5.081663 4.097625 2.174435 4.559621 4.672777 2.802064 5.438748 5.534873 5.381008 5.856370 6.342155 3.058057 2.461257 3.472215 1.762031 0.000000 4.164766 6.746141 3.368951 2.572330 2.077152 2.604842 4.248435 2.158179 4.187073 3.944131 5.599517 1.088492 2.819014 6.748860 3.659713 3.423487 7.152984 4.745724 4.563110 3.333674 5.103678 3.835724 4.259813 4.563699 4.475608 5.827548 5.852592 0.000000 2.712594 6.607394 2.802029 3.329562 2.065063 3.282364 3.952167 2.175453 4.031549 4.374602 5.189017 1.087112 2.715283 6.512784 2.926217 3.873386 7.256230 4.154565 4.877511 2.703096 4.971479 4.132687 4.147927 4.935007 5.140753 5.091317 5.462765 1.770191 0.000000 6.777618 10.138639 4.039406 4.844416 5.435380 5.611037 5.019211 5.109108 2.774041 3.680897 2.159454 5.956489 6.200724 1.096269 6.891745 6.882221 2.163813 8.049258 8.039971 5.068203 8.546706 5.336962 2.516911 4.122724 3.611168 2.512316 3.071323 6.751540 6.527323 0.000000 6.843737 9.809241 4.521638 5.619402 6.586198 6.987383 6.437728 5.714335 3.476188 4.337806 2.137068 6.813658 6.455094 1.094710 6.935605 7.078147 2.149748 7.899262 8.025679 6.237669 8.382948 6.866898 3.711881 4.357744 4.508866 2.376194 2.528440 7.654599 7.249148 1.752823 0.000000 4.915136 4.866290 3.780155 2.315842 4.758218 5.105828 6.717356 2.686416 4.154621 3.071792 5.136650 3.660370 2.137811 6.201516 3.368957 1.081359 6.040880 3.858572 2.137019 5.834776 3.367353 6.269335 4.879950 2.791949 3.690726 5.794632 4.796639 3.421235 4.280070 6.692122 7.036404 0.000000 7.381932 9.443917 4.449624 4.126644 5.886393 5.789003 6.153978 4.970581 3.046235 2.759665 2.935155 6.087165 5.848658 2.192187 6.870884 6.014491 1.092754 7.854955 7.106024 6.089561 7.938878 5.937915 3.218417 2.885152 2.235049 3.935071 3.240383 6.565462 6.906433 2.506754 3.073770 5.516033 0.000000 7.287230 8.901500 4.751466 4.869958 6.856472 7.043216 7.298620 5.437780 3.577872 3.447550 2.812862 6.791547 5.942030 2.178375 6.739075 6.055227 1.094814 7.518101 6.902128 7.005241 7.573639 7.283587 4.139601 3.037291 3.400708 3.764043 2.581520 7.350982 7.451635 3.078566 2.544819 5.755025 1.768323 0.000000 8.391159 10.563347 5.621989 5.759426 7.280666 7.265641 7.221268 6.411824 4.243992 4.346264 3.522057 7.553850 7.218256 2.173497 8.062171 7.460826 1.093965 8.991942 8.448211 7.240862 9.148997 7.212884 4.375127 4.321817 3.973408 4.302671 3.778376 8.149218 8.267198 2.530378 2.443632 7.074600 1.760306 1.768160 0.000000 2.786770 2.862515 5.033134 5.849936 6.559605 7.709324 8.320443 4.745211 6.285571 6.392666 6.601040 5.259005 3.419926 8.101773 2.152743 3.858590 8.676544 1.081381 3.403426 7.013167 2.154525 8.623312 7.105871 6.060302 7.449389 6.491123 6.061503 5.556586 4.720209 8.700469 8.444883 4.939948 8.705235 8.270574 9.736511 0.000000 5.626828 2.878982 5.614301 4.716757 6.878653 7.403158 8.931273 4.680100 6.209656 5.290729 6.859555 5.561513 3.418942 8.007880 3.862252 2.153033 7.815337 3.403735 1.081965 7.894839 2.154034 8.598526 7.087766 4.683640 5.979736 7.412673 6.215012 5.278714 5.820343 8.686246 8.654862 2.467455 7.477306 7.256188 8.831057 4.299323 0.000000 3.823093 8.758551 2.965514 4.336813 2.129920 3.236644 2.152990 3.459259 3.687043 4.749990 4.531682 2.823623 4.583301 5.548396 4.760552 5.866435 6.663322 6.104226 7.012158 1.077912 7.091904 3.156272 3.271574 5.546924 5.318614 4.080008 5.238982 3.793029 2.645577 5.216062 6.150301 6.125049 6.480352 7.160326 7.489611 6.518319 7.977255 0.000000 7.409196 11.152421 5.280366 4.855906 3.135018 2.099141 2.154027 5.184600 4.976484 5.242645 6.183276 4.485018 6.667764 6.431166 7.572651 7.373442 6.900941 8.911064 8.738799 3.140661 9.410615 1.078766 4.030055 6.335961 4.959601 6.344621 7.075064 4.695540 5.172150 5.709755 7.354395 6.988051 6.211159 7.709698 7.438294 9.657553 9.374806 4.169293 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3496821 0.1472186 0.1262571 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= 602 RedAO= T EigKep= 2.36D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.48D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26373320520 -1817.26373321 1 1.811334645668e+03 -8.563987359484e+03 2.791330870016e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.54D+02 6.06D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.12D+01 8.47D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.33D-01 5.77D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.74D-03 4.31D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.10D-06 2.73D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.51D-08 1.24D-05. 48 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.17D-11 3.86D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.47D-14 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 741 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 379.714 -15.211 247.980 5.272 -28.191 316.546 388.222 -16.584 253.917 5.977 -33.224 347.528 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100812.800S Thu Sep 9 02:39:18 2021 -7.00295989e-01 1.32568132e+00 -2.61727748e-01 3.79714343e+02 -1.52107749e+01 2.47979922e+02 5.27226412e+00 -2.81909062e+01 3.16546458e+02 -9.8896 -5.3586 -0.0023 -0.0018 -0.0016 5.1172 15.4856 24.1052 34.2242 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1472 23.2843 34.1062 44.7453 52.3461 69.1000 92.0751 118.7489 126.6990 142.9341 167.2557 177.3963 186.2316 203.0591 235.7004 261.2440 285.1088 304.6456 322.2243 349.0710 374.5630 400.3873 402.2397 444.6801 454.3376 461.7449 505.9428 530.9219 578.1247 635.5191 642.8942 670.8445 677.3682 688.9234 714.2352 743.1800 787.7770 791.8674 823.3347 839.5444 844.7390 887.5320 888.3200 894.2056 902.3294 908.6714 909.5418 914.3642 976.2979 987.4166 989.8452 1018.8140 1023.5995 1030.8319 1060.7443 1067.6094 1078.0775 1090.8714 1116.1646 1125.3929 1146.2967 1159.6369 1166.2135 1180.1107 1208.2432 1232.2102 1236.8299 1243.7130 1271.2601 1286.0924 1287.3446 1295.6284 1307.7933 1333.1617 1349.6923 1355.2788 1373.8914 1384.3597 1389.3034 1401.4156 1407.1168 1410.6213 1422.4706 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-0.000000350 -0.000003279 0.000001982 0.000000275 -0.000000496 0.000000442 -0.000001874 -0.000004329 0.000000895 -0.000001024 -0.000004720 0.000002236 -0.000002513 -0.000005344 0.000001523 0.000004986 0.000002953 0.000002065 0.000002236 -0.000000233 0.000001930 -0.000000247 0.000003072 -0.000001907 -0.000004434 0.000001574 -0.000004496 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF19 #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 propiconazole_RR CONF199 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.0987104318 39 39 39 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 -0.0471079276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383524 0.000000 3.063785 6.729634 0.000000 4.605110 6.704686 2.274167 0.000000 4.371883 8.235412 2.834025 2.900566 0.000000 5.683583 9.108309 3.782867 3.144808 1.363191 0.000000 5.785465 10.236747 4.041469 4.560928 2.193968 2.262435 0.000000 3.211060 6.096510 1.423959 1.416072 2.478548 3.313466 4.320346 0.000000 4.484666 7.685255 1.456346 2.307402 3.374603 3.884152 4.089941 2.350099 0.000000 5.115410 7.240173 2.302756 1.439083 3.759276 3.959047 4.896574 2.301643 1.521562 0.000000 4.926835 8.050328 2.411076 3.684444 4.744539 5.325590 5.125947 3.597454 1.520733 2.605721 0.000000 3.426942 6.814856 2.452806 2.382681 1.451936 2.470351 3.599987 1.543041 3.413342 3.530837 4.757013 0.000000 2.780326 4.561874 2.419293 2.439823 3.820733 4.703897 5.762417 1.535733 3.468147 3.212838 4.357825 2.532486 0.000000 6.446979 9.393977 3.807442 4.645854 5.709879 6.013378 5.671480 4.885145 2.575202 3.349346 1.535448 5.967337 5.756108 0.000000 1.766996 4.011530 3.014690 3.762121 4.531188 5.634706 6.351731 2.594040 4.298140 4.391882 4.902219 3.243279 1.401383 6.407947 0.000000 4.048448 4.015736 3.539063 2.738847 4.787190 5.402394 6.797615 2.527088 4.236559 3.483798 5.095632 3.512413 1.397835 6.342309 2.388267 0.000000 7.361797 9.528084 4.593391 4.746183 6.393042 6.475222 6.563245 5.355293 3.243198 3.317152 2.588416 6.554303 6.125812 1.531870 6.977795 6.387693 0.000000 2.682848 2.719467 4.331574 4.872914 5.866828 6.927156 7.734301 3.874288 5.521563 5.461535 5.971719 4.514674 2.443515 7.452709 1.392436 2.777216 7.914522 0.000000 4.545059 2.729507 4.716275 4.122354 6.068737 6.735891 8.108554 3.828811 5.472312 4.750621 6.133046 4.714046 2.442118 7.394683 2.780293 1.390606 7.391083 2.422322 0.000000 4.478468 9.007106 3.050899 3.861856 1.344493 2.210589 1.326512 3.285907 3.515269 4.363208 4.610974 2.507798 4.618668 5.489825 5.085474 5.759276 6.435113 6.459981 7.009294 0.000000 3.984873 1.761729 5.014505 4.994222 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6.089561 7.938878 5.937915 3.218417 2.885152 2.235049 3.935071 3.240383 6.565462 6.906433 2.506754 3.073770 5.516033 0.000000 7.287230 8.901500 4.751466 4.869958 6.856472 7.043216 7.298620 5.437780 3.577872 3.447550 2.812862 6.791547 5.942030 2.178375 6.739075 6.055227 1.094814 7.518101 6.902128 7.005241 7.573639 7.283587 4.139601 3.037291 3.400708 3.764043 2.581520 7.350982 7.451635 3.078566 2.544819 5.755025 1.768323 0.000000 8.391159 10.563347 5.621989 5.759426 7.280666 7.265641 7.221268 6.411824 4.243992 4.346264 3.522057 7.553850 7.218256 2.173497 8.062171 7.460826 1.093965 8.991942 8.448211 7.240862 9.148997 7.212884 4.375127 4.321817 3.973408 4.302671 3.778376 8.149218 8.267198 2.530378 2.443632 7.074600 1.760306 1.768160 0.000000 2.786770 2.862515 5.033134 5.849936 6.559605 7.709324 8.320443 4.745211 6.285571 6.392666 6.601040 5.259005 3.419926 8.101773 2.152743 3.858590 8.676544 1.081381 3.403426 7.013167 2.154525 8.623312 7.105871 6.060302 7.449389 6.491123 6.061503 5.556586 4.720209 8.700469 8.444883 4.939948 8.705235 8.270574 9.736511 0.000000 5.626828 2.878982 5.614301 4.716757 6.878653 7.403158 8.931273 4.680100 6.209656 5.290729 6.859555 5.561513 3.418942 8.007880 3.862252 2.153033 7.815337 3.403735 1.081965 7.894839 2.154034 8.598526 7.087766 4.683640 5.979736 7.412673 6.215012 5.278714 5.820343 8.686246 8.654862 2.467455 7.477306 7.256188 8.831057 4.299323 0.000000 3.823093 8.758551 2.965514 4.336813 2.129920 3.236644 2.152990 3.459259 3.687043 4.749990 4.531682 2.823623 4.583301 5.548396 4.760552 5.866435 6.663322 6.104226 7.012158 1.077912 7.091904 3.156272 3.271574 5.546924 5.318614 4.080008 5.238982 3.793029 2.645577 5.216062 6.150301 6.125049 6.480352 7.160326 7.489611 6.518319 7.977255 0.000000 7.409196 11.152421 5.280366 4.855906 3.135018 2.099141 2.154027 5.184600 4.976484 5.242645 6.183276 4.485018 6.667764 6.431166 7.572651 7.373442 6.900941 8.911064 8.738799 3.140661 9.410615 1.078766 4.030055 6.335961 4.959601 6.344621 7.075064 4.695540 5.172150 5.709755 7.354395 6.988051 6.211159 7.709698 7.438294 9.657553 9.374806 4.169293 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3496821 0.1472186 0.1262571 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= 602 RedAO= T EigKep= 2.36D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.48D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26373320513 -1817.26373321 1 1.811334644811e+03 -8.563987360268e+03 2.791330871658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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. PT1025.900S Thu Sep 9 02:40:09 2021 GINC-CIBELES2-305 PAULAPLA 09-Sep-2021 0 Wavefunction propiconazole_RR CONF199 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2637332 RMSD=1.619e-09 Dipole=-0.9032842,-0.9633813,-0.7565188 Quadrupole=9.392977,-14.5685808,5.1756038,-4.8614531,4.334027,-3.2262919 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7514648343 -1.2192518087 2.4190232194 0 1.3475550213 -5.5109458469 -0.7760308351 0 -0.7345706091 0.7405337584 0.5920811511 0 0.0099831154 1.014486681 -1.5392155098 0 1.3698433175 2.633154321 0.4467302603 0 1.4909013036 3.5924703642 -0.5141790584 0 0.6110771418 4.4697852149 1.376546075 0 0.3657484475 0.4850848058 -0.2749269424 0 -1.7530504201 1.491256132 -0.1290701819 0 -1.4240901138 1.1303988884 -1.5701521978 0 -3.1143564368 1.0834996061 0.4124172018 0 1.635221405 1.2289747248 0.1898774386 0 0.6207591067 -1.0273854115 -0.3515932375 0 -4.2810162723 1.9738841534 -0.0389355051 0 0.7969758866 -1.850099785 0.7691037358 0 0.6912768615 -1.6373958604 -1.6073232323 0 -4.6629193046 1.8449910814 -1.516826577 0 1.0193470247 -3.2196165549 0.6514103775 0 0.9116400662 -3.0020584405 -1.7587162502 0 0.833493504 3.17422218 1.5545371777 0 1.0710031289 -3.7781673852 -0.6189130131 0 1.0285910155 4.669613995 0.0943609712 0 -1.5759894725 2.5595300273 0.0401188046 0 -1.8773961578 0.1764564611 -1.8598995563 0 -1.6733615422 1.9049332274 -2.2913036901 0 -3.0449163548 1.1244323436 1.5039163233 0 -3.3049317763 0.0391294166 0.1403683183 0 2.3951074417 1.1506423931 -0.5855264439 0 2.0195824731 0.787068685 1.1057372156 0 -4.0458468355 3.0192866697 0.1926576428 0 -5.1504696885 1.7124737372 0.5727064318 0 0.5636541965 -1.023935997 -2.488638358 0 -3.8823703135 2.2263052246 -2.1797406805 0 -4.8490930333 0.7996134349 -1.7835538867 0 -5.5742134497 2.4113652564 -1.7301893147 0 1.1465427754 -3.8319236397 1.5336159986 0 0.9560402625 -3.4465533033 -2.7441608449 0 0.6392690255 2.6020903443 2.4471945482 0 0.9979896805 5.6295453002 -0.3968935913 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF19 #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 propiconazole_RR CONF199 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2144.0987104318 39 39 39 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 -0.0471079276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383524 0.000000 3.063785 6.729634 0.000000 4.605110 6.704686 2.274167 0.000000 4.371883 8.235412 2.834025 2.900566 0.000000 5.683583 9.108309 3.782867 3.144808 1.363191 0.000000 5.785465 10.236747 4.041469 4.560928 2.193968 2.262435 0.000000 3.211060 6.096510 1.423959 1.416072 2.478548 3.313466 4.320346 0.000000 4.484666 7.685255 1.456346 2.307402 3.374603 3.884152 4.089941 2.350099 0.000000 5.115410 7.240173 2.302756 1.439083 3.759276 3.959047 4.896574 2.301643 1.521562 0.000000 4.926835 8.050328 2.411076 3.684444 4.744539 5.325590 5.125947 3.597454 1.520733 2.605721 0.000000 3.426942 6.814856 2.452806 2.382681 1.451936 2.470351 3.599987 1.543041 3.413342 3.530837 4.757013 0.000000 2.780326 4.561874 2.419293 2.439823 3.820733 4.703897 5.762417 1.535733 3.468147 3.212838 4.357825 2.532486 0.000000 6.446979 9.393977 3.807442 4.645854 5.709879 6.013378 5.671480 4.885145 2.575202 3.349346 1.535448 5.967337 5.756108 0.000000 1.766996 4.011530 3.014690 3.762121 4.531188 5.634706 6.351731 2.594040 4.298140 4.391882 4.902219 3.243279 1.401383 6.407947 0.000000 4.048448 4.015736 3.539063 2.738847 4.787190 5.402394 6.797615 2.527088 4.236559 3.483798 5.095632 3.512413 1.397835 6.342309 2.388267 0.000000 7.361797 9.528084 4.593391 4.746183 6.393042 6.475222 6.563245 5.355293 3.243198 3.317152 2.588416 6.554303 6.125812 1.531870 6.977795 6.387693 0.000000 2.682848 2.719467 4.331574 4.872914 5.866828 6.927156 7.734301 3.874288 5.521563 5.461535 5.971719 4.514674 2.443515 7.452709 1.392436 2.777216 7.914522 0.000000 4.545059 2.729507 4.716275 4.122354 6.068737 6.735891 8.108554 3.828811 5.472312 4.750621 6.133046 4.714046 2.442118 7.394683 2.780293 1.390606 7.391083 2.422322 0.000000 4.478468 9.007106 3.050899 3.861856 1.344493 2.210589 1.326512 3.285907 3.515269 4.363208 4.610974 2.507798 4.618668 5.489825 5.085474 5.759276 6.435113 6.459981 7.009294 0.000000 3.984873 1.761729 5.014505 4.994222 6.506147 7.383332 8.498359 4.334862 5.998504 5.587877 6.497437 5.103328 2.800175 7.878235 2.391469 2.388315 8.081091 1.388657 1.388126 7.288074 0.000000 6.337160 10.222677 4.335220 4.131112 2.094704 1.320716 1.363176 4.252766 4.229587 4.616524 5.488660 3.495014 5.728962 5.956228 6.558627 6.541245 6.554976 7.908878 7.893170 2.099137 8.477946 0.000000 5.035417 8.622401 2.078797 2.719699 2.974674 3.283296 3.196619 2.858832 1.095986 2.158347 2.164219 3.479178 4.224347 2.768827 5.060358 5.046657 3.530408 6.364588 6.352588 2.911515 6.899804 3.352497 0.000000 5.212302 6.627339 2.763411 2.089817 4.679794 4.982524 5.924504 2.763890 2.177138 1.095192 2.741573 4.200936 3.156739 3.510562 4.262729 3.154669 3.265095 5.121632 4.229884 5.290926 5.086468 5.696697 3.062671 0.000000 6.150406 8.149678 3.248240 2.047482 4.157912 4.002313 5.024962 3.199955 2.202892 1.087244 3.171959 4.190454 4.198090 3.446416 5.437732 4.313634 3.088829 6.493940 5.571755 4.762973 6.528864 4.542621 2.423532 1.793146 0.000000 4.554425 8.277693 2.513269 4.313369 4.783721 5.544147 4.957207 3.899447 2.114266 3.475199 1.094471 4.862234 4.637932 2.151721 4.914054 5.591659 3.501718 6.009639 6.582328 4.387056 6.744085 5.581095 2.521895 3.684701 4.110236 0.000000 4.819766 7.299915 2.702364 3.842003 5.355030 6.004555 6.041024 3.720919 2.142336 2.766643 1.095919 5.081663 4.097625 2.174435 4.559621 4.672777 2.802064 5.438748 5.534873 5.381008 5.856370 6.342155 3.058057 2.461257 3.472215 1.762031 0.000000 4.164766 6.746141 3.368951 2.572330 2.077152 2.604842 4.248435 2.158179 4.187073 3.944131 5.599517 1.088492 2.819014 6.748860 3.659713 3.423487 7.152984 4.745724 4.563110 3.333674 5.103678 3.835724 4.259813 4.563699 4.475608 5.827548 5.852592 0.000000 2.712594 6.607394 2.802029 3.329562 2.065063 3.282364 3.952167 2.175453 4.031549 4.374602 5.189017 1.087112 2.715283 6.512784 2.926217 3.873386 7.256230 4.154565 4.877511 2.703096 4.971479 4.132687 4.147927 4.935007 5.140753 5.091317 5.462765 1.770191 0.000000 6.777618 10.138639 4.039406 4.844416 5.435380 5.611037 5.019211 5.109108 2.774041 3.680897 2.159454 5.956489 6.200724 1.096269 6.891745 6.882221 2.163813 8.049258 8.039971 5.068203 8.546706 5.336962 2.516911 4.122724 3.611168 2.512316 3.071323 6.751540 6.527323 0.000000 6.843737 9.809241 4.521638 5.619402 6.586198 6.987383 6.437728 5.714335 3.476188 4.337806 2.137068 6.813658 6.455094 1.094710 6.935605 7.078147 2.149748 7.899262 8.025679 6.237669 8.382948 6.866898 3.711881 4.357744 4.508866 2.376194 2.528440 7.654599 7.249148 1.752823 0.000000 4.915136 4.866290 3.780155 2.315842 4.758218 5.105828 6.717356 2.686416 4.154621 3.071792 5.136650 3.660370 2.137811 6.201516 3.368957 1.081359 6.040880 3.858572 2.137019 5.834776 3.367353 6.269335 4.879950 2.791949 3.690726 5.794632 4.796639 3.421235 4.280070 6.692122 7.036404 0.000000 7.381932 9.443917 4.449624 4.126644 5.886393 5.789003 6.153978 4.970581 3.046235 2.759665 2.935155 6.087165 5.848658 2.192187 6.870884 6.014491 1.092754 7.854955 7.106024 6.089561 7.938878 5.937915 3.218417 2.885152 2.235049 3.935071 3.240383 6.565462 6.906433 2.506754 3.073770 5.516033 0.000000 7.287230 8.901500 4.751466 4.869958 6.856472 7.043216 7.298620 5.437780 3.577872 3.447550 2.812862 6.791547 5.942030 2.178375 6.739075 6.055227 1.094814 7.518101 6.902128 7.005241 7.573639 7.283587 4.139601 3.037291 3.400708 3.764043 2.581520 7.350982 7.451635 3.078566 2.544819 5.755025 1.768323 0.000000 8.391159 10.563347 5.621989 5.759426 7.280666 7.265641 7.221268 6.411824 4.243992 4.346264 3.522057 7.553850 7.218256 2.173497 8.062171 7.460826 1.093965 8.991942 8.448211 7.240862 9.148997 7.212884 4.375127 4.321817 3.973408 4.302671 3.778376 8.149218 8.267198 2.530378 2.443632 7.074600 1.760306 1.768160 0.000000 2.786770 2.862515 5.033134 5.849936 6.559605 7.709324 8.320443 4.745211 6.285571 6.392666 6.601040 5.259005 3.419926 8.101773 2.152743 3.858590 8.676544 1.081381 3.403426 7.013167 2.154525 8.623312 7.105871 6.060302 7.449389 6.491123 6.061503 5.556586 4.720209 8.700469 8.444883 4.939948 8.705235 8.270574 9.736511 0.000000 5.626828 2.878982 5.614301 4.716757 6.878653 7.403158 8.931273 4.680100 6.209656 5.290729 6.859555 5.561513 3.418942 8.007880 3.862252 2.153033 7.815337 3.403735 1.081965 7.894839 2.154034 8.598526 7.087766 4.683640 5.979736 7.412673 6.215012 5.278714 5.820343 8.686246 8.654862 2.467455 7.477306 7.256188 8.831057 4.299323 0.000000 3.823093 8.758551 2.965514 4.336813 2.129920 3.236644 2.152990 3.459259 3.687043 4.749990 4.531682 2.823623 4.583301 5.548396 4.760552 5.866435 6.663322 6.104226 7.012158 1.077912 7.091904 3.156272 3.271574 5.546924 5.318614 4.080008 5.238982 3.793029 2.645577 5.216062 6.150301 6.125049 6.480352 7.160326 7.489611 6.518319 7.977255 0.000000 7.409196 11.152421 5.280366 4.855906 3.135018 2.099141 2.154027 5.184600 4.976484 5.242645 6.183276 4.485018 6.667764 6.431166 7.572651 7.373442 6.900941 8.911064 8.738799 3.140661 9.410615 1.078766 4.030055 6.335961 4.959601 6.344621 7.075064 4.695540 5.172150 5.709755 7.354395 6.988051 6.211159 7.709698 7.438294 9.657553 9.374806 4.169293 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3496821 0.1472186 0.1262571 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= 602 RedAO= T EigKep= 2.36D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.48D-07 NBFU= 599 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= 615 614 615 615 615 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26373320513 -1817.26373321 1 1.811334644811e+03 -8.563987360268e+03 2.791330871658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245932240 LenY= 4245542240 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 5.0192 247.02 0.0025 0.000 88 90 -0.42809 89 91 0.54612 -1817.07927981 2 Singlet-A 5.4767 226.38 0.1775 0.000 87 90 0.11633 88 91 0.26635 89 90 0.63103 3 Singlet-A 5.5890 221.84 0.0062 0.000 86 90 0.26898 87 90 0.63288 4 Singlet-A 5.7143 216.97 0.0035 0.000 86 91 0.21437 87 91 0.65406 5 Singlet-A 5.7409 215.97 0.0011 0.000 89 92 0.53737 89 93 0.42381 6 Singlet-A 5.9186 209.48 0.1457 0.000 85 90 -0.20268 86 90 0.49368 86 91 -0.11573 87 90 -0.17067 88 90 0.26843 88 91 0.23390 89 91 0.17507 7 Singlet-A 5.9817 207.27 0.1199 0.000 85 91 -0.15688 86 90 0.17223 86 91 0.41476 88 90 -0.26678 88 91 0.30169 89 90 -0.10742 89 91 -0.26992 8 Singlet-A 6.0214 205.91 0.0004 0.000 88 92 0.52331 88 93 0.42648 9 Singlet-A 6.1221 202.52 0.5443 0.000 86 90 -0.30080 87 90 0.14943 88 90 0.16696 88 91 0.36999 89 90 -0.16871 89 91 0.16457 89 92 -0.21821 89 93 0.28677 10 Singlet-A 6.1654 201.10 0.0161 0.000 84 90 0.14123 85 90 0.60715 86 90 0.15667 86 91 -0.18357 87 90 -0.13184 PT41852.800S Thu Sep 9 03:09:30 2021 GINC-CIBELES2-305 PAULAPLA 09-Sep-2021 0 Electronic spectrum propiconazole_RR CONF199 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2637332 RMSD=2.736e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7514648343 -1.2192518087 2.4190232194 0 1.3475550213 -5.5109458469 -0.7760308351 0 -0.7345706091 0.7405337584 0.5920811511 0 0.0099831154 1.014486681 -1.5392155098 0 1.3698433175 2.633154321 0.4467302603 0 1.4909013036 3.5924703642 -0.5141790584 0 0.6110771418 4.4697852149 1.376546075 0 0.3657484475 0.4850848058 -0.2749269424 0 -1.7530504201 1.491256132 -0.1290701819 0 -1.4240901138 1.1303988884 -1.5701521978 0 -3.1143564368 1.0834996061 0.4124172018 0 1.635221405 1.2289747248 0.1898774386 0 0.6207591067 -1.0273854115 -0.3515932375 0 -4.2810162723 1.9738841534 -0.0389355051 0 0.7969758866 -1.850099785 0.7691037358 0 0.6912768615 -1.6373958604 -1.6073232323 0 -4.6629193046 1.8449910814 -1.516826577 0 1.0193470247 -3.2196165549 0.6514103775 0 0.9116400662 -3.0020584405 -1.7587162502 0 0.833493504 3.17422218 1.5545371777 0 1.0710031289 -3.7781673852 -0.6189130131 0 1.0285910155 4.669613995 0.0943609712 0 -1.5759894725 2.5595300273 0.0401188046 0 -1.8773961578 0.1764564611 -1.8598995563 0 -1.6733615422 1.9049332274 -2.2913036901 0 -3.0449163548 1.1244323436 1.5039163233 0 -3.3049317763 0.0391294166 0.1403683183 0 2.3951074417 1.1506423931 -0.5855264439 0 2.0195824731 0.787068685 1.1057372156 0 -4.0458468355 3.0192866697 0.1926576428 0 -5.1504696885 1.7124737372 0.5727064318 0 0.5636541965 -1.023935997 -2.488638358 0 -3.8823703135 2.2263052246 -2.1797406805 0 -4.8490930333 0.7996134349 -1.7835538867 0 -5.5742134497 2.4113652564 -1.7301893147 0 1.1465427754 -3.8319236397 1.5336159986 0 0.9560402625 -3.4465533033 -2.7441608449 0 0.6392690255 2.6020903443 2.4471945482 0 0.9979896805 5.6295453002 -0.3968935913 Gaussian 16 9-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF19 #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 propiconazole_RR CONF199 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2144.0987104318 39 39 39 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 -0.0471079276 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383524 0.000000 3.063785 6.729634 0.000000 4.605110 6.704686 2.274167 0.000000 4.371883 8.235412 2.834025 2.900566 0.000000 5.683583 9.108309 3.782867 3.144808 1.363191 0.000000 5.785465 10.236747 4.041469 4.560928 2.193968 2.262435 0.000000 3.211060 6.096510 1.423959 1.416072 2.478548 3.313466 4.320346 0.000000 4.484666 7.685255 1.456346 2.307402 3.374603 3.884152 4.089941 2.350099 0.000000 5.115410 7.240173 2.302756 1.439083 3.759276 3.959047 4.896574 2.301643 1.521562 0.000000 4.926835 8.050328 2.411076 3.684444 4.744539 5.325590 5.125947 3.597454 1.520733 2.605721 0.000000 3.426942 6.814856 2.452806 2.382681 1.451936 2.470351 3.599987 1.543041 3.413342 3.530837 4.757013 0.000000 2.780326 4.561874 2.419293 2.439823 3.820733 4.703897 5.762417 1.535733 3.468147 3.212838 4.357825 2.532486 0.000000 6.446979 9.393977 3.807442 4.645854 5.709879 6.013378 5.671480 4.885145 2.575202 3.349346 1.535448 5.967337 5.756108 0.000000 1.766996 4.011530 3.014690 3.762121 4.531188 5.634706 6.351731 2.594040 4.298140 4.391882 4.902219 3.243279 1.401383 6.407947 0.000000 4.048448 4.015736 3.539063 2.738847 4.787190 5.402394 6.797615 2.527088 4.236559 3.483798 5.095632 3.512413 1.397835 6.342309 2.388267 0.000000 7.361797 9.528084 4.593391 4.746183 6.393042 6.475222 6.563245 5.355293 3.243198 3.317152 2.588416 6.554303 6.125812 1.531870 6.977795 6.387693 0.000000 2.682848 2.719467 4.331574 4.872914 5.866828 6.927156 7.734301 3.874288 5.521563 5.461535 5.971719 4.514674 2.443515 7.452709 1.392436 2.777216 7.914522 0.000000 4.545059 2.729507 4.716275 4.122354 6.068737 6.735891 8.108554 3.828811 5.472312 4.750621 6.133046 4.714046 2.442118 7.394683 2.780293 1.390606 7.391083 2.422322 0.000000 4.478468 9.007106 3.050899 3.861856 1.344493 2.210589 1.326512 3.285907 3.515269 4.363208 4.610974 2.507798 4.618668 5.489825 5.085474 5.759276 6.435113 6.459981 7.009294 0.000000 3.984873 1.761729 5.014505 4.994222 6.506147 7.383332 8.498359 4.334862 5.998504 5.587877 6.497437 5.103328 2.800175 7.878235 2.391469 2.388315 8.081091 1.388657 1.388126 7.288074 0.000000 6.337160 10.222677 4.335220 4.131112 2.094704 1.320716 1.363176 4.252766 4.229587 4.616524 5.488660 3.495014 5.728962 5.956228 6.558627 6.541245 6.554976 7.908878 7.893170 2.099137 8.477946 0.000000 5.035417 8.622401 2.078797 2.719699 2.974674 3.283296 3.196619 2.858832 1.095986 2.158347 2.164219 3.479178 4.224347 2.768827 5.060358 5.046657 3.530408 6.364588 6.352588 2.911515 6.899804 3.352497 0.000000 5.212302 6.627339 2.763411 2.089817 4.679794 4.982524 5.924504 2.763890 2.177138 1.095192 2.741573 4.200936 3.156739 3.510562 4.262729 3.154669 3.265095 5.121632 4.229884 5.290926 5.086468 5.696697 3.062671 0.000000 6.150406 8.149678 3.248240 2.047482 4.157912 4.002313 5.024962 3.199955 2.202892 1.087244 3.171959 4.190454 4.198090 3.446416 5.437732 4.313634 3.088829 6.493940 5.571755 4.762973 6.528864 4.542621 2.423532 1.793146 0.000000 4.554425 8.277693 2.513269 4.313369 4.783721 5.544147 4.957207 3.899447 2.114266 3.475199 1.094471 4.862234 4.637932 2.151721 4.914054 5.591659 3.501718 6.009639 6.582328 4.387056 6.744085 5.581095 2.521895 3.684701 4.110236 0.000000 4.819766 7.299915 2.702364 3.842003 5.355030 6.004555 6.041024 3.720919 2.142336 2.766643 1.095919 5.081663 4.097625 2.174435 4.559621 4.672777 2.802064 5.438748 5.534873 5.381008 5.856370 6.342155 3.058057 2.461257 3.472215 1.762031 0.000000 4.164766 6.746141 3.368951 2.572330 2.077152 2.604842 4.248435 2.158179 4.187073 3.944131 5.599517 1.088492 2.819014 6.748860 3.659713 3.423487 7.152984 4.745724 4.563110 3.333674 5.103678 3.835724 4.259813 4.563699 4.475608 5.827548 5.852592 0.000000 2.712594 6.607394 2.802029 3.329562 2.065063 3.282364 3.952167 2.175453 4.031549 4.374602 5.189017 1.087112 2.715283 6.512784 2.926217 3.873386 7.256230 4.154565 4.877511 2.703096 4.971479 4.132687 4.147927 4.935007 5.140753 5.091317 5.462765 1.770191 0.000000 6.777618 10.138639 4.039406 4.844416 5.435380 5.611037 5.019211 5.109108 2.774041 3.680897 2.159454 5.956489 6.200724 1.096269 6.891745 6.882221 2.163813 8.049258 8.039971 5.068203 8.546706 5.336962 2.516911 4.122724 3.611168 2.512316 3.071323 6.751540 6.527323 0.000000 6.843737 9.809241 4.521638 5.619402 6.586198 6.987383 6.437728 5.714335 3.476188 4.337806 2.137068 6.813658 6.455094 1.094710 6.935605 7.078147 2.149748 7.899262 8.025679 6.237669 8.382948 6.866898 3.711881 4.357744 4.508866 2.376194 2.528440 7.654599 7.249148 1.752823 0.000000 4.915136 4.866290 3.780155 2.315842 4.758218 5.105828 6.717356 2.686416 4.154621 3.071792 5.136650 3.660370 2.137811 6.201516 3.368957 1.081359 6.040880 3.858572 2.137019 5.834776 3.367353 6.269335 4.879950 2.791949 3.690726 5.794632 4.796639 3.421235 4.280070 6.692122 7.036404 0.000000 7.381932 9.443917 4.449624 4.126644 5.886393 5.789003 6.153978 4.970581 3.046235 2.759665 2.935155 6.087165 5.848658 2.192187 6.870884 6.014491 1.092754 7.854955 7.106024 6.089561 7.938878 5.937915 3.218417 2.885152 2.235049 3.935071 3.240383 6.565462 6.906433 2.506754 3.073770 5.516033 0.000000 7.287230 8.901500 4.751466 4.869958 6.856472 7.043216 7.298620 5.437780 3.577872 3.447550 2.812862 6.791547 5.942030 2.178375 6.739075 6.055227 1.094814 7.518101 6.902128 7.005241 7.573639 7.283587 4.139601 3.037291 3.400708 3.764043 2.581520 7.350982 7.451635 3.078566 2.544819 5.755025 1.768323 0.000000 8.391159 10.563347 5.621989 5.759426 7.280666 7.265641 7.221268 6.411824 4.243992 4.346264 3.522057 7.553850 7.218256 2.173497 8.062171 7.460826 1.093965 8.991942 8.448211 7.240862 9.148997 7.212884 4.375127 4.321817 3.973408 4.302671 3.778376 8.149218 8.267198 2.530378 2.443632 7.074600 1.760306 1.768160 0.000000 2.786770 2.862515 5.033134 5.849936 6.559605 7.709324 8.320443 4.745211 6.285571 6.392666 6.601040 5.259005 3.419926 8.101773 2.152743 3.858590 8.676544 1.081381 3.403426 7.013167 2.154525 8.623312 7.105871 6.060302 7.449389 6.491123 6.061503 5.556586 4.720209 8.700469 8.444883 4.939948 8.705235 8.270574 9.736511 0.000000 5.626828 2.878982 5.614301 4.716757 6.878653 7.403158 8.931273 4.680100 6.209656 5.290729 6.859555 5.561513 3.418942 8.007880 3.862252 2.153033 7.815337 3.403735 1.081965 7.894839 2.154034 8.598526 7.087766 4.683640 5.979736 7.412673 6.215012 5.278714 5.820343 8.686246 8.654862 2.467455 7.477306 7.256188 8.831057 4.299323 0.000000 3.823093 8.758551 2.965514 4.336813 2.129920 3.236644 2.152990 3.459259 3.687043 4.749990 4.531682 2.823623 4.583301 5.548396 4.760552 5.866435 6.663322 6.104226 7.012158 1.077912 7.091904 3.156272 3.271574 5.546924 5.318614 4.080008 5.238982 3.793029 2.645577 5.216062 6.150301 6.125049 6.480352 7.160326 7.489611 6.518319 7.977255 0.000000 7.409196 11.152421 5.280366 4.855906 3.135018 2.099141 2.154027 5.184600 4.976484 5.242645 6.183276 4.485018 6.667764 6.431166 7.572651 7.373442 6.900941 8.911064 8.738799 3.140661 9.410615 1.078766 4.030055 6.335961 4.959601 6.344621 7.075064 4.695540 5.172150 5.709755 7.354395 6.988051 6.211159 7.709698 7.438294 9.657553 9.374806 4.169293 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3496821 0.1472186 0.1262571 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= 1027 RedAO= T EigKep= 1.05D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.87D-07 NBFU= 1024 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= 1129 1129 1129 1129 1129 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26827533488 -1817.33373199849 -0.065456663609 -1817.33366437744 0.000067621042 -1817.33419330123 -0.000528923782 -1817.33422731585 -0.000034014621 -1817.33423141422 -0.000004098375 -1817.33423185469 -0.000000440463 -1817.33423188754 -0.000000032859 -1817.33423189255 -0.000000005009 -1817.33423189304 -0.000000000490 -1817.33423189297 0.000000000076 -1817.33423189279 0.000000000176 -1817.33423189 12 1.811015551366e+03 -8.564110312978e+03 2.791702419124e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244007872 LenY= 4242663432 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. PT40873.200S Thu Sep 9 03:38:00 2021 GINC-CIBELES2-305 PAULAPLA 09-Sep-2021 0 Single Point propiconazole_RR CONF199 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3342319 RMSD=5.711e-09 Dipole=-0.8757468,-0.9487382,-0.731636 Quadrupole=9.3746844,-14.6039522,5.2292678,-4.6340072,4.1141294,-3.1443356 PG=C01 [X(C15H17Cl2N3O2)] 0 0.7514648343 -1.2192518087 2.4190232194 0 1.3475550213 -5.5109458469 -0.7760308351 0 -0.7345706091 0.7405337584 0.5920811511 0 0.0099831154 1.014486681 -1.5392155098 0 1.3698433175 2.633154321 0.4467302603 0 1.4909013036 3.5924703642 -0.5141790584 0 0.6110771418 4.4697852149 1.376546075 0 0.3657484475 0.4850848058 -0.2749269424 0 -1.7530504201 1.491256132 -0.1290701819 0 -1.4240901138 1.1303988884 -1.5701521978 0 -3.1143564368 1.0834996061 0.4124172018 0 1.635221405 1.2289747248 0.1898774386 0 0.6207591067 -1.0273854115 -0.3515932375 0 -4.2810162723 1.9738841534 -0.0389355051 0 0.7969758866 -1.850099785 0.7691037358 0 0.6912768615 -1.6373958604 -1.6073232323 0 -4.6629193046 1.8449910814 -1.516826577 0 1.0193470247 -3.2196165549 0.6514103775 0 0.9116400662 -3.0020584405 -1.7587162502 0 0.833493504 3.17422218 1.5545371777 0 1.0710031289 -3.7781673852 -0.6189130131 0 1.0285910155 4.669613995 0.0943609712 0 -1.5759894725 2.5595300273 0.0401188046 0 -1.8773961578 0.1764564611 -1.8598995563 0 -1.6733615422 1.9049332274 -2.2913036901 0 -3.0449163548 1.1244323436 1.5039163233 0 -3.3049317763 0.0391294166 0.1403683183 0 2.3951074417 1.1506423931 -0.5855264439 0 2.0195824731 0.787068685 1.1057372156 0 -4.0458468355 3.0192866697 0.1926576428 0 -5.1504696885 1.7124737372 0.5727064318 0 0.5636541965 -1.023935997 -2.488638358 0 -3.8823703135 2.2263052246 -2.1797406805 0 -4.8490930333 0.7996134349 -1.7835538867 0 -5.5742134497 2.4113652564 -1.7301893147 0 1.1465427754 -3.8319236397 1.5336159986 0 0.9560402625 -3.4465533033 -2.7441608449 0 0.6392690255 2.6020903443 2.4471945482 0 0.9979896805 5.6295453002 -0.3968935913