Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization propiconazole_RR CONF140 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-2622237/Gau-4964.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2622237/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF140/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 CONF140 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 1.7316 1.7273 1.4012 1.4307 1.3925 1.4149 1.3358 1.4385 1.3339 1.3065 1.3104 1.3464 1.5294 1.5293 1.5278 1.5153 1.0956 1.0975 1.0883 1.5247 1.0936 1.0949 1.0868 1.0893 1.3945 1.3914 1.5208 1.0943 1.0938 1.387 1.3847 1.0802 1.0916 1.0916 1.0904 1.3835 1.081 1.383 1.0808 1.0783 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 109.4802 105.8739 121.6999 109.7504 128.3075 102.2366 101.9192 105.9358 108.1256 110.4965 110.4236 111.824 109.9076 102.6933 111.6468 107.5915 114.1543 110.6199 109.7836 103.3222 111.1391 108.6785 111.5512 113.5414 108.5248 112.0739 109.3501 109.5173 109.2621 109.6266 106.8714 111.7462 107.943 109.2985 111.464 108.8886 107.3871 122.9133 119.9287 117.1484 112.1022 110.055 109.4663 109.1764 109.6742 106.1925 121.901 116.2425 121.8528 122.2382 119.4963 118.2654 111.2264 111.3065 111.4381 107.5281 107.5513 107.5912 118.9739 120.2209 120.8052 118.794 120.1331 121.0726 110.507 123.2292 126.2439 119.1444 119.8797 120.9753 115.5795 121.3665 123.0533 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20.1731 138.5534 -101.1243 1.3025 124.0313 -115.4482 -34.8372 -151.681 85.6005 34.8042 -84.9502 155.6901 175.5558 0.7683 -95.947 26.9588 143.4586 77.7973 -159.2969 -42.7971 -0.9039 -179.3705 -175.2508 6.2825 -0.4165 179.2952 0.5929 179.0025 -0.0986 -179.805 -63.4005 175.7205 57.4328 52.0776 -68.8014 172.9109 175.9093 55.0303 -63.2574 165.4953 -15.6651 47.7564 -133.404 -75.2554 103.5842 -21.7143 97.7569 -139.2408 -142.7398 -23.2686 99.7338 92.8525 -147.6763 -24.674 176.9709 55.6582 -61.1388 -67.1119 171.5754 54.7784 57.7413 -63.5713 179.6317 179.7413 58.0282 -58.3245 -58.8954 179.3915 63.0388 57.9135 -63.7996 179.8477 1.0866 -179.6365 -177.7833 1.4937 179.9098 0.0566 -1.185 178.9618 -60.7102 59.176 179.2854 61.5047 -178.6091 -58.4997 177.4745 -62.6393 57.4702 178.5944 -1.4451 -0.7212 179.2393 0.1077 -179.7051 179.9626 0.1498 179.8622 -0.426 -0.0981 179.6137 -179.565 0.7254 0.246 -179.4637 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2154.1160873068 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= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.23D-07 NBFU= 599 Berny optimization. local minimum Step number 19 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00184 0.00367 0.00410 0.00478 0.00520 0.00673 0.01011 0.01215 0.01496 0.01753 0.02135 0.02248 0.02259 0.02281 0.02305 0.02314 0.02352 0.02639 0.02657 0.02865 0.03643 0.03717 0.03980 0.04474 0.04671 0.04904 0.04959 0.05247 0.05483 0.05566 0.05614 0.05680 0.05919 0.07064 0.07122 0.08086 0.08325 0.08367 0.08921 0.09633 0.10542 0.10906 0.11190 0.12141 0.12235 0.12765 0.15181 0.15611 0.15854 0.15988 0.15994 0.16001 0.16014 0.16036 0.16076 0.16211 0.19125 0.20768 0.21125 0.21924 0.22181 0.22428 0.23362 0.23802 0.24634 0.24881 0.24937 0.25418 0.26925 0.27227 0.29665 0.30162 0.30329 0.30527 0.30983 0.32558 0.32888 0.34076 0.34196 0.34318 0.34380 0.34393 0.34431 0.34617 0.34695 0.34785 0.34860 0.35027 0.35152 0.35866 0.35887 0.35906 0.36098 0.36223 0.36794 0.39497 0.40319 0.40462 0.42025 0.43945 0.44583 0.46144 0.47939 0.48388 0.49346 0.52282 0.53817 0.55711 0.60544 0.62401 0.63991 -1.47479432e-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 3.33941 3.32941 2.68604 2.74892 2.67591 2.71767 2.57597 2.74394 2.53965 2.49571 2.50759 2.57552 2.90821 2.90818 2.88178 2.86763 2.06967 2.07106 2.05576 2.89658 2.06948 2.07053 2.05226 2.05865 2.64876 2.64197 2.89031 2.07113 2.07139 2.63179 2.62766 2.04225 2.06890 2.06891 2.06699 2.62402 2.04329 2.62313 2.04462 2.03600 2.03861 1.91300 1.84909 2.13140 1.91082 2.23507 1.79082 1.79118 1.85153 1.88260 1.92313 1.92323 1.94925 1.93138 1.78393 1.92199 1.87208 2.01588 1.92451 1.93505 1.79308 1.92419 1.88475 1.94441 1.98933 1.92281 1.96099 1.89513 1.89604 1.91357 1.92257 1.87324 1.94952 1.88729 1.89838 1.94351 1.88262 1.90166 2.15800 2.08207 2.04309 1.95917 1.91150 1.90650 1.91066 1.91473 1.85855 2.13541 2.01857 2.12921 2.13534 2.06855 2.07926 1.93695 1.93694 1.94286 1.88001 1.88210 1.88245 2.07075 2.10267 2.10976 2.06825 2.10432 2.11062 1.92701 2.14321 2.21285 2.07474 2.08876 2.11968 2.00482 2.12485 2.15349 0.18277 2.24330 -1.92988 0.21018 2.36146 -1.81439 -0.52995 -2.56330 1.56578 0.65092 -1.42305 2.75862 3.04730 0.01351 -1.66172 0.48276 2.54549 1.35068 -2.78803 -0.72530 -0.01561 3.14115 -3.04120 0.11556 -0.00745 3.12771 0.01022 3.13590 -0.00146 -3.13650 -1.03951 3.13157 1.04580 0.97434 -1.13776 3.05965 3.13883 1.02673 -1.05905 2.96653 -0.18285 0.91337 -2.23600 -1.23612 1.89769 -0.51590 1.54386 -2.55017 -2.60248 -0.54271 1.64644 1.47030 -2.75312 -0.56397 3.11126 0.99165 -1.04032 -1.16288 3.00070 0.96873 1.04218 -1.07743 -3.10940 -3.11390 1.04318 -0.98612 -1.00486 -3.13096 1.12292 1.05281 -1.07330 -3.10260 0.00219 -3.13829 -3.13178 0.01092 3.14076 0.00705 -0.00810 3.14137 -1.04310 1.04676 -3.13954 1.08348 -3.10984 -1.01296 3.11700 -1.07632 1.02056 3.13654 -0.00562 -0.00609 3.13494 0.00053 -3.13776 3.13420 -0.00409 3.14032 -0.00202 -0.00071 3.14013 -3.13762 0.00473 0.00066 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 3.33941 3.32941 2.68604 2.74893 2.67590 2.71766 2.57597 2.74394 2.53965 2.49572 2.50759 2.57552 2.90821 2.90818 2.88178 2.86763 2.06967 2.07106 2.05576 2.89658 2.06948 2.07053 2.05226 2.05865 2.64876 2.64197 2.89031 2.07113 2.07138 2.63179 2.62766 2.04225 2.06890 2.06891 2.06699 2.62402 2.04329 2.62313 2.04462 2.03600 2.03860 1.91300 1.84909 2.13140 1.91082 2.23507 1.79082 1.79119 1.85153 1.88260 1.92313 1.92323 1.94926 1.93137 1.78393 1.92200 1.87207 2.01587 1.92451 1.93506 1.79308 1.92419 1.88475 1.94441 1.98933 1.92281 1.96098 1.89513 1.89604 1.91357 1.92257 1.87324 1.94953 1.88728 1.89838 1.94350 1.88262 1.90167 2.15800 2.08207 2.04309 1.95917 1.91150 1.90650 1.91066 1.91474 1.85855 2.13541 2.01857 2.12920 2.13534 2.06855 2.07926 1.93694 1.93695 1.94286 1.88001 1.88210 1.88245 2.07075 2.10268 2.10976 2.06825 2.10432 2.11061 1.92701 2.14321 2.21285 2.07474 2.08876 2.11968 2.00482 2.12485 2.15349 0.18280 2.24332 -1.92986 0.21016 2.36144 -1.81441 -0.52998 -2.56333 1.56575 0.65094 -1.42303 2.75863 3.04729 0.01351 -1.66175 0.48271 2.54545 1.35064 -2.78808 -0.72535 -0.01561 3.14115 -3.04119 0.11557 -0.00745 3.12771 0.01022 3.13590 -0.00146 -3.13650 -1.03953 3.13156 1.04579 0.97432 -1.13777 3.05964 3.13881 1.02672 -1.05906 2.96648 -0.18290 0.91333 -2.23606 -1.23616 1.89764 -0.51590 1.54387 -2.55017 -2.60247 -0.54271 1.64644 1.47030 -2.75312 -0.56397 3.11128 0.99166 -1.04031 -1.16286 3.00071 0.96874 1.04220 -1.07741 -3.10939 -3.11389 1.04319 -0.98611 -1.00485 -3.13095 1.12293 1.05282 -1.07329 -3.10259 0.00218 -3.13830 -3.13178 0.01092 3.14078 0.00707 -0.00810 3.14137 -1.04309 1.04678 -3.13952 1.08349 -3.10983 -1.01294 3.11701 -1.07631 1.02058 3.13654 -0.00562 -0.00609 3.13494 0.00053 -3.13776 3.13419 -0.00410 3.14031 -0.00202 -0.00072 3.14013 -3.13761 0.00473 0.00067 -3.14017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000228 0.000052 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.951603e-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 1.7671 1.7619 1.4214 1.4547 1.416 1.4381 1.3631 1.452 1.3439 1.3207 1.327 1.3629 1.539 1.5389 1.525 1.5175 1.0952 1.096 1.0879 1.5328 1.0951 1.0957 1.086 1.0894 1.4017 1.3981 1.5295 1.096 1.0961 1.3927 1.3905 1.0807 1.0948 1.0948 1.0938 1.3886 1.0813 1.3881 1.082 1.0774 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 39 109.6071 105.9451 122.1201 109.4817 128.06 102.6062 102.6273 106.0848 107.8648 110.1871 110.1931 111.684 110.6598 102.2116 110.1221 107.262 115.5013 110.2663 110.8704 102.7361 110.2482 107.9882 111.4063 113.9803 110.1687 112.3563 108.5829 108.6351 109.6393 110.1551 107.3288 111.6995 108.1335 108.7689 111.355 107.8663 108.9573 123.6441 119.294 117.0605 112.2519 109.5208 109.2346 109.4728 109.7062 106.4871 122.3501 115.6553 121.9946 122.3461 118.5193 119.133 110.9788 110.9788 111.3175 107.7164 107.8361 107.8566 118.6451 120.4744 120.8805 118.5019 120.5684 120.9293 110.4097 122.7971 126.7867 118.8738 119.6773 121.4489 114.8679 121.7451 123.3859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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179.6189 0.0306 -179.7801 179.5765 -0.2343 179.9268 -0.1159 -0.0409 179.9164 -179.7721 0.271 0.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0465044105 PCM SMD-Coulomb. 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2.240290 1.527782 0.000000 5.959825 7.090640 2.437650 3.599621 5.132374 5.994819 5.931747 3.442022 1.515258 2.554346 0.000000 3.430824 6.734515 2.374027 2.400961 1.438505 2.423482 3.570658 1.529415 3.523188 3.562557 4.755944 0.000000 2.737692 4.520531 2.408894 2.420973 3.789162 4.603225 5.760164 1.529265 3.231575 3.014051 3.847553 2.504108 0.000000 6.893003 8.131061 3.789560 4.453940 6.213853 6.883437 6.720704 4.676614 2.521364 3.125735 1.524729 6.017013 5.129353 0.000000 1.731572 3.974890 3.712609 2.978742 4.525713 5.050037 6.608717 2.569185 4.367688 3.727304 4.993508 3.234952 1.394477 6.110808 0.000000 4.000125 3.977590 2.737765 3.575106 4.711327 5.721045 6.538643 2.529408 3.569550 3.788412 3.678979 3.444912 1.391406 5.061144 2.377239 0.000000 8.013944 8.377126 4.963428 5.816749 7.583058 8.336834 8.115660 5.894617 3.876082 4.507915 2.526398 7.266869 6.084898 1.520826 7.038798 5.723218 0.000000 2.654456 2.687977 4.825034 4.306483 5.844426 6.399800 7.949044 3.848053 5.449076 4.862105 5.791618 4.489505 2.431026 6.875293 1.387026 2.762189 7.579296 0.000000 4.496803 2.697506 4.112803 4.744891 5.988840 6.946080 7.887806 3.821305 4.826471 4.912291 4.693524 4.642819 2.430812 5.953282 2.767332 1.384678 6.364298 2.407559 0.000000 5.655862 9.031136 3.051446 3.625796 1.333896 2.183579 1.310445 3.241185 3.780989 4.323066 5.092286 2.495486 4.645149 6.106121 5.600835 5.319028 7.439714 6.891377 6.659021 0.000000 3.950179 1.727299 4.968741 5.022885 6.456951 7.222987 8.499555 4.322168 5.623263 5.347994 5.648532 5.057439 2.793283 6.790456 2.386835 2.382208 7.260370 1.383487 1.383029 7.333897 0.000000 5.707374 10.061729 4.500074 4.007330 2.056974 1.306473 1.346374 4.235453 4.894012 4.869105 6.372022 3.443035 5.657147 7.120880 6.248787 6.666510 8.590537 7.613950 7.962496 2.063681 8.363916 0.000000 5.750554 8.319483 2.048062 2.846693 3.672182 4.346982 3.975724 2.998362 1.095598 2.171034 2.149449 3.886246 4.171097 2.747978 5.297107 4.561029 4.166088 6.455215 5.859537 3.411901 6.678165 4.446006 0.000000 3.911657 6.255367 2.901018 2.080032 4.736788 5.172017 6.028152 2.720958 2.184150 1.097514 2.620675 4.184384 2.918697 3.089618 3.433000 3.543252 4.240910 4.341795 4.434741 5.303497 4.759587 5.891509 3.038080 0.000000 4.583812 7.914120 3.199474 2.042671 4.270404 4.407807 5.023885 3.157813 2.201488 1.088255 3.168999 4.281518 4.044471 3.278451 4.614292 4.874914 4.723125 5.758115 5.974153 4.650342 6.338675 4.830279 2.387881 1.774198 0.000000 6.688673 7.457474 2.659052 4.337182 5.349448 6.355498 5.984702 3.908462 2.142428 3.481002 1.093573 5.021599 4.332133 2.149609 5.605333 3.923599 2.754745 6.361650 4.926073 5.095485 6.057834 6.630371 2.497192 3.656830 4.103860 0.000000 5.574763 6.090815 2.703841 3.696724 5.496943 6.383799 6.618591 3.421266 2.145530 2.762237 1.094879 4.840380 3.369700 2.155231 4.409474 3.000188 2.753178 5.006201 3.810963 5.664943 4.737829 6.946930 3.053923 2.427621 3.557887 1.757741 0.000000 2.773906 6.559098 3.326647 2.755738 2.052722 2.528404 4.196431 2.176386 4.375001 4.096316 5.601567 1.086794 2.723089 6.817645 2.961713 3.835347 8.069170 4.168938 4.834350 3.309105 4.957964 3.753413 4.800408 4.593370 4.759617 5.967449 5.564476 0.000000 4.148249 6.605999 2.594448 3.322979 2.071649 3.237091 3.953049 2.145804 3.960707 4.310331 4.988640 1.089341 2.751262 6.380738 3.616255 3.293497 7.504237 4.675780 4.424547 2.732394 4.999317 4.092660 4.340094 4.855711 5.126605 5.042855 5.025385 1.753665 0.000000 6.477127 8.035425 4.099649 4.189478 6.317059 6.817417 6.930809 4.694980 2.756418 2.778095 2.160223 6.100823 5.098570 1.094281 5.876537 5.236693 2.145617 6.637899 6.075809 6.386703 6.712337 7.131377 3.071658 2.569372 2.730203 3.058691 2.515298 6.773702 6.618510 0.000000 7.447636 9.098239 4.061051 4.758564 6.183801 6.788069 6.328850 5.051356 2.749456 3.490497 2.152374 6.236351 5.766936 1.093786 6.807047 5.799921 2.151595 7.697306 6.814182 5.884258 7.684988 6.823712 2.521323 3.746929 3.414570 2.495266 3.057457 7.098866 6.620770 1.749677 0.000000 4.874538 4.818899 2.360335 3.850897 4.673123 5.820679 6.256734 2.713726 3.223508 3.875726 3.154234 3.590594 2.140796 4.627842 3.362747 1.080231 5.227816 3.842269 2.121531 5.011331 3.353555 6.599684 4.117749 3.790246 4.943359 3.131682 2.631397 4.234833 3.281811 5.020596 5.284768 0.000000 7.765517 7.587119 5.146310 5.911217 7.876342 8.657427 8.667200 5.926267 4.201418 4.657371 2.797032 7.367957 5.840106 2.169482 6.677140 5.363292 1.091610 7.036137 5.792578 7.884707 6.618755 9.059563 4.729952 4.150159 5.010637 3.127679 2.575576 8.087329 7.578735 2.505599 3.067273 4.984960 0.000000 8.597122 8.701674 5.113054 6.332443 7.770960 8.638321 8.195082 6.213116 4.197462 5.120534 2.786306 7.480515 6.431378 2.170471 7.511019 5.909580 1.091601 8.044158 6.557280 7.482797 7.600960 8.823326 4.393702 4.972612 5.423226 2.565873 3.102279 8.362939 7.577661 3.064061 2.521257 5.242647 1.760955 0.000000 8.768184 9.259686 5.889146 6.540773 8.380337 9.034179 8.768426 6.778638 4.685751 5.165585 3.479731 8.156213 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6.541806 2.535431 3.682580 3.801449 3.946981 3.512610 1.398072 5.330820 2.387940 0.000000 8.497341 9.126349 4.978569 5.905274 7.407246 8.092220 7.622657 6.030547 3.895766 4.563138 2.542511 7.310995 6.445495 1.529485 7.536793 6.084661 0.000000 2.682055 2.719363 4.861306 4.368148 5.903754 6.537431 8.021422 3.875056 5.645417 5.025052 6.201908 4.511697 2.443933 7.340381 1.392685 2.776356 8.202246 0.000000 4.545464 2.729956 4.109186 4.753828 6.040124 7.049029 7.900261 3.836124 4.972795 4.956572 5.033368 4.712203 2.443015 6.322993 2.780684 1.390500 6.873076 2.422026 0.000000 5.748459 9.066469 3.017200 3.705027 1.343925 2.210483 1.326957 3.259379 3.607181 4.313368 4.830155 2.514076 4.658571 5.818403 5.635384 5.314294 7.107068 6.920744 6.656321 0.000000 3.984533 1.761850 4.981492 5.054790 6.509514 7.345388 8.537523 4.339334 5.803992 5.454862 6.051016 5.100465 2.801167 7.247306 2.392028 2.387969 7.887451 1.388570 1.388098 7.340563 0.000000 5.892346 10.208568 4.475288 4.077947 2.094792 1.320675 1.362905 4.277787 4.661417 4.827267 6.068050 3.493176 5.731580 6.728079 6.374025 6.719597 8.170348 7.748821 8.037829 2.099771 8.469363 0.000000 5.797043 8.495637 2.064241 2.769237 3.349298 3.937218 3.560740 2.941888 1.095221 2.163816 2.164820 3.705720 4.216705 2.792323 5.362264 4.638793 4.204627 6.560370 5.974800 3.089521 6.799083 3.990445 0.000000 4.205816 6.390585 2.822971 2.088129 4.723520 5.176400 5.978918 2.714261 2.178679 1.095955 2.677919 4.189220 2.968798 3.214231 3.621203 3.476658 4.402234 4.531788 4.417553 5.259105 4.853601 5.874409 3.057307 0.000000 4.784128 8.035111 3.245047 2.053764 4.277487 4.360201 5.034160 3.196371 2.203965 1.087860 3.152189 4.297211 4.109050 3.252978 4.746673 4.881237 4.715626 5.892426 6.003858 4.690869 6.422260 4.795585 2.413159 1.790725 0.000000 6.969730 7.946013 2.644507 4.368111 5.124712 6.085674 5.501597 3.981153 2.135703 3.488095 1.095122 5.002071 4.589258 2.162667 5.918213 4.227929 2.766332 6.752518 5.311147 4.726369 6.474474 6.223765 2.492201 3.694399 4.087188 0.000000 6.014448 6.621238 2.667616 3.790644 5.438660 6.317166 6.352010 3.558343 2.136785 2.779401 1.095678 4.941760 3.706174 2.169644 4.852238 3.299178 2.796012 5.517054 4.196991 5.472111 5.221362 6.763764 3.057226 2.464751 3.533568 1.764822 0.000000 2.731776 6.697568 3.347971 2.744647 2.066249 2.571301 4.233449 2.182893 4.343632 4.106671 5.665097 1.086009 2.779610 6.847562 2.990584 3.950998 8.167243 4.231229 4.965087 3.330276 5.058939 3.807623 4.591779 4.623623 4.738788 5.988237 5.735215 0.000000 4.082546 6.635617 2.613749 3.341692 2.076795 3.279480 3.975393 2.140998 3.956396 4.329932 5.037028 1.089391 2.743004 6.413824 3.560804 3.356078 7.571666 4.635562 4.476144 2.733606 4.997915 4.140991 4.211451 4.838185 5.151811 5.055860 5.131194 1.770558 0.000000 6.883955 8.516631 4.122452 4.255038 6.212043 6.647407 6.633126 4.799136 2.776431 2.820339 2.161800 6.137646 5.355029 1.095992 6.257090 5.441189 2.158275 7.086678 6.368927 6.200625 7.118273 6.854881 3.137018 2.715439 2.714956 3.066169 2.508713 6.832785 6.670854 0.000000 7.697681 9.573195 4.083535 4.738426 5.901940 6.385072 5.787787 5.089693 2.746590 3.484959 2.158238 6.152977 5.976292 1.096130 7.089048 6.036139 2.161355 8.064226 7.143322 5.520627 8.068607 6.280559 2.553384 3.839343 3.362528 2.515339 3.068541 7.010689 6.585350 1.756299 0.000000 4.915321 4.866181 2.302575 3.801124 4.691677 5.855308 6.214516 2.695801 3.256123 3.796135 3.290287 3.662827 2.136664 4.759266 3.367728 1.080712 5.420250 3.857058 2.136493 4.979783 3.366532 6.600761 4.161235 3.598898 4.873150 3.353330 2.724514 4.349709 3.388996 5.071723 5.427190 0.000000 8.349657 8.417025 5.146475 6.044689 7.773678 8.520615 8.255966 6.095833 4.221848 4.732146 2.802955 7.473822 6.244966 2.176458 7.256077 5.737491 1.094817 7.752570 6.334001 7.606323 7.320618 8.748798 4.766880 4.324763 5.022652 3.118381 2.610680 8.275778 7.690671 2.520512 3.077011 5.144271 0.000000 9.041864 9.497191 5.121123 6.400945 7.532024 8.320954 7.593302 6.334390 4.206634 5.162184 2.804593 7.492610 6.794755 2.176461 7.995000 6.314640 1.094821 8.666725 7.123436 7.064569 8.259513 8.307641 4.406034 5.114094 5.404865 2.580334 3.160498 8.430241 7.622834 3.074694 2.521434 5.504100 1.768264 0.000000 9.246705 10.018100 5.911396 6.615676 8.189295 8.755737 8.256363 6.904322 4.706921 5.215988 3.497120 8.184320 7.369754 2.179929 8.396902 7.089289 1.093804 9.071601 7.860295 7.873902 8.810727 8.757217 4.891046 5.065210 5.165174 3.774458 3.797811 9.011559 8.519442 2.499353 2.505700 6.474009 1.768790 1.769024 0.000000 2.785719 2.861136 5.839142 5.068847 6.616087 7.100512 8.767182 4.744706 6.568769 5.796643 7.178464 5.256075 3.420433 8.242934 2.153162 3.857614 9.122162 1.081264 3.402674 7.725914 2.153706 8.364626 7.453864 5.289377 6.565021 7.781364 6.497218 4.789945 5.442962 7.899010 8.961574 4.938317 8.651620 9.643280 9.945880 0.000000 5.627238 2.880276 4.703167 5.651244 6.830877 7.921525 8.569382 4.688194 5.520025 5.690924 5.312898 5.559501 3.419518 6.578085 3.862644 2.152766 6.902725 3.403732 1.081969 7.301649 2.154379 8.835140 6.521423 5.114970 6.741669 5.448490 4.410708 5.909444 5.200710 6.726889 7.446446 2.466921 6.275594 7.052595 7.906694 4.298837 0.000000 6.203176 8.868728 2.809734 4.137069 2.129682 3.236355 2.152648 3.406214 3.558271 4.564964 4.524651 2.835097 4.650068 5.635068 5.785773 5.025247 6.771636 6.969861 6.341592 1.077404 7.187505 3.156207 3.143451 5.406235 5.090054 4.202405 5.139930 3.802822 2.690185 6.176959 5.396448 4.514240 7.242553 6.590751 7.610582 7.861827 6.852841 0.000000 6.534413 11.118384 5.460073 4.827132 3.135189 2.099325 2.153926 5.220829 5.487586 5.522561 6.881537 4.481752 6.662530 7.376852 7.206544 7.710053 8.834984 8.586976 9.018000 3.141343 9.386543 1.078783 4.747328 6.579618 5.306320 7.084679 7.619157 4.662155 5.176662 7.432265 6.839509 7.622306 9.468570 9.011238 9.325853 9.133281 9.842700 4.169183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2945538 0.1612266 0.1191486 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= 615 613 615 615 615 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 2131.0944059907 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 -0.0460504658 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 2131.0345815657 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 -0.0460755721 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 2131.9225073035 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 -0.0463037436 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 2131.8312055460 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 -0.0462231301 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 2131.7636066089 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 -0.0461678583 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 2131.6592997543 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 -0.0461602966 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 2130.7026109714 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 -0.0461361697 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 2129.5699428819 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 -0.0460732609 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 2129.1894728575 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 -0.0460474097 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 2129.0890824124 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 -0.0460400710 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 2129.0607928337 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 -0.0460389501 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 2129.0559951689 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 -0.0460398442 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 2129.0768873411 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 -0.0460392304 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 2129.0879775451 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 -0.0460399897 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 2129.0742160479 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 -0.0460398582 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 2129.0705469648 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 -0.0460390491 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 2129.0870629294 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 -0.0460399367 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 2129.0707913249 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 -0.0460390263 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= 2.02D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.07D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73002895385 -1816.94776541069 -0.217736456836 -1817.23404397640 -0.286278565717 -1817.24846254899 -0.014418572589 -1817.25927573220 -0.010813183210 -1817.25963863783 -0.000362905625 -1817.25967690500 -0.000038267171 -1817.25967986587 -0.000002960870 -1817.25968012044 -0.000000254573 -1817.25968014576 -0.000000025322 -1817.25968014872 -0.000000002956 -1817.25968014926 -0.000000000538 -1817.25968014915 0.000000000106 -1817.25968014924 -0.000000000088 -1817.25968014916 0.000000000085 -1817.25968015 15 1.812062726440e+03 -8.584463939122e+03 2.801065772441e+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. 1.30827835e+00 1.86688859e+00 -7.29187098e-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 0.010555124 0.005169064 -0.011236369 0.000361827 -0.015462794 -0.000370940 -0.002719282 0.001989960 0.015072270 0.007534862 0.007791036 -0.011602309 -0.002646880 -0.010447477 0.007252339 0.011012961 -0.002123119 -0.014525970 -0.004195430 0.014228620 0.003690566 0.009532045 -0.009066932 0.007137987 -0.009966575 0.004115976 -0.004297426 -0.011951383 0.000945666 -0.007960332 -0.000987010 -0.002363227 0.001629967 0.005656582 -0.006036742 0.002867779 -0.000143861 -0.000683838 0.000731249 -0.000738787 0.001704122 -0.002044151 -0.003627695 -0.003539415 0.004349939 -0.003127515 0.001118440 0.004098307 -0.003160106 -0.001247216 0.000147428 0.002709928 -0.002745860 -0.003484363 -0.003173682 -0.001162803 0.003905550 -0.008005268 -0.006626137 0.012974869 -0.000004116 0.007936998 -0.000099438 0.004811376 0.016184698 -0.008701768 0.001316469 -0.000040159 0.000254901 0.001293157 -0.000750209 0.001432164 0.000808439 0.000808216 0.000150137 0.000658087 0.000792469 0.001378319 0.001577949 -0.000265338 -0.000229869 -0.000643403 -0.000030435 -0.001376527 -0.002384140 -0.000126987 0.000348293 0.000980348 -0.000317975 -0.001139646 -0.000004887 0.001730959 0.000503078 -0.000201214 0.001886919 -0.000591045 0.000687733 -0.002126835 -0.000365261 -0.000304185 0.000420461 0.002262110 -0.001803209 0.000857257 -0.001447664 0.000343763 -0.000343780 -0.000173016 -0.000322663 -0.001161290 0.000434322 0.000191919 -0.001261535 -0.000838814 0.000078722 0.000249244 -0.000136667 0.016184698 0.005297515 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26459802159 -1817.26462835831 -0.000030336722 -1817.26462838132 -0.000000023013 -1817.26462863379 -0.000000252468 -1817.26462864599 -0.000000012195 -1817.26462864890 -0.000000002908 -1817.26462864909 -0.000000000195 -1817.26462864909 0.000000000003 -1817.26462864889 0.000000000194 -1817.26462864896 -0.000000000067 -1817.26462865 10 1.811341621942e+03 -8.533907865527e+03 2.776270184791e+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) PT155170.900S Wed Sep 8 14:45:18 2021 8.36710391e-01 2.06018175e+00 -6.50546232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2646286 3.219E-9 2.163E-6 8.8568908,-15.4898829,6.6329922,-4.4727666,3.7895955,-4.8999585 C01 [X(C15H17Cl2N3O2)] -1.7948597 -1.3095044 0.6567498 -0.000002414 0.000000820 -0.000002833 0.000002702 0.000002779 -0.000000683 0.000000911 -0.000000270 0.000001480 -0.000002499 0.000000766 0.000001193 0.000002060 0.000000263 -0.000002802 -0.000001168 0.000000470 -0.000003778 -0.000000863 0.000001113 -0.000001939 0.000000397 0.000001372 -0.000003600 -0.000001298 0.000000468 -0.000000643 -0.000000587 -0.000001739 -0.000000389 -0.000000139 -0.000001420 0.000002879 -0.000000365 0.000000380 -0.000000740 0.000001498 -0.000000486 -0.000001327 -0.000001511 -0.000001963 0.000003133 0.000001330 0.000001444 -0.000002872 0.000001937 0.000000400 0.000000287 -0.000000837 -0.000002797 0.000005265 0.000000289 0.000001942 -0.000001064 0.000002545 0.000001119 -0.000000342 -0.000002063 0.000001539 -0.000001956 0.000003057 -0.000000838 -0.000001007 -0.000002320 0.000003911 -0.000004539 -0.000000622 -0.000000736 0.000000416 -0.000001699 -0.000000842 0.000001451 -0.000003284 -0.000000579 0.000000884 0.000001067 -0.000001177 0.000002443 0.000000395 -0.000000926 0.000002266 -0.000001092 0.000002065 -0.000004742 0.000001672 0.000001986 -0.000002917 -0.000002029 -0.000001908 0.000003403 -0.000001148 -0.000002231 0.000003449 0.000002454 0.000000249 0.000000125 0.000000226 -0.000002416 0.000005411 0.000000698 -0.000002480 0.000004972 -0.000000852 -0.000003316 0.000005860 0.000000586 0.000000993 -0.000002357 0.000004465 0.000000104 0.000001064 0.000001662 0.000000781 -0.000001808 -0.000003161 0.000001166 -0.000003643 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-DEPAZ11 PAULAPLA Optimization propiconazole_RR CONF140 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 CONF140 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/CONF140/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 1.7671 1.7619 1.4214 1.4547 1.416 1.4381 1.3631 1.452 1.3439 1.3207 1.327 1.3629 1.539 1.5389 1.525 1.5175 1.0952 1.096 1.0879 1.5328 1.0951 1.0957 1.086 1.0894 1.4017 1.3981 1.5295 1.096 1.0961 1.3927 1.3905 1.0807 1.0948 1.0948 1.0938 1.3886 1.0813 1.3881 1.082 1.0774 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 39 109.6071 105.9451 122.1201 109.4817 128.06 102.6062 102.6273 106.0848 107.8648 110.1871 110.1931 111.684 110.6598 102.2116 110.1221 107.262 115.5013 110.2663 110.8704 102.7361 110.2482 107.9882 111.4063 113.9803 110.1687 112.3563 108.5829 108.6351 109.6393 110.1551 107.3288 111.6995 108.1335 108.7689 111.355 107.8663 108.9573 123.6441 119.294 117.0605 112.2519 109.5208 109.2346 109.4728 109.7062 106.4871 122.3501 115.6553 121.9946 122.3461 118.5193 119.133 110.9788 110.9788 111.3175 107.7164 107.8361 107.8566 118.6451 120.4744 120.8805 118.5019 120.5684 120.9293 110.4097 122.7971 126.7867 118.8738 119.6773 121.4489 114.8679 121.7451 123.3859 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10.4721 128.5314 -110.574 12.0427 135.3018 -103.9571 -30.3639 -146.8661 89.7123 37.2952 -81.5345 158.0574 174.5974 0.7743 -95.2095 27.6598 145.8456 77.3884 -159.7423 -41.5565 -0.8944 179.9746 -174.2482 6.6208 -0.4267 179.2046 0.5857 179.6736 -0.0839 -179.7084 -59.5597 179.4259 59.9197 55.8256 -65.1888 175.3049 179.8416 58.8272 -60.6791 169.9694 -10.4764 52.3324 -128.1135 -70.8245 108.7296 -29.5589 88.4567 -146.1142 -149.1109 -31.0952 94.3339 84.2419 -157.7424 -32.3133 178.2621 56.8173 -59.606 -66.628 171.9272 55.5039 59.7127 -61.732 -178.1553 -178.4133 59.77 -56.5005 -57.5743 -179.391 64.3385 60.3214 -61.4953 -177.7658 0.1257 -179.811 -179.4376 0.6256 179.9526 0.404 -0.4642 179.9872 -59.7655 59.975 -179.8823 62.0786 -178.1809 -58.0382 178.5908 -61.6687 58.474 179.7103 -0.3219 -0.3489 179.6189 0.0306 -179.7801 179.5765 -0.2343 179.9268 -0.1159 -0.0409 179.9164 -179.7721 0.271 0.0379 -179.919 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00228 0.00288 0.00359 0.00407 0.00478 0.00531 0.00775 0.00813 0.01245 0.01732 0.01759 0.02061 0.02303 0.02378 0.02506 0.02744 0.02991 0.03376 0.03445 0.03599 0.03694 0.03763 0.03848 0.03912 0.04183 0.04422 0.04482 0.04528 0.04688 0.05219 0.05261 0.05809 0.06038 0.06826 0.07062 0.07223 0.07259 0.08422 0.08635 0.09089 0.09939 0.10288 0.10551 0.11136 0.11181 0.11671 0.11781 0.11965 0.11989 0.12205 0.12336 0.13182 0.13670 0.14893 0.15358 0.15693 0.15729 0.17640 0.17751 0.18239 0.19149 0.19994 0.20434 0.21087 0.21834 0.22357 0.22725 0.23601 0.24160 0.24917 0.25242 0.25367 0.25868 0.27825 0.28675 0.29117 0.29461 0.29935 0.30822 0.31870 0.32177 0.32585 0.32841 0.32994 0.33095 0.33170 0.33250 0.33693 0.34110 0.34465 0.34604 0.35017 0.35291 0.36072 0.36288 0.36344 0.36527 0.37068 0.37485 0.38005 0.38182 0.39877 0.41858 0.42820 0.45011 0.46404 0.48730 0.50074 0.51070 0.54848 Angle between quadratic step and forces= 72.28 degrees. 1 2 0.00012645 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 3.33941 3.32941 2.68604 2.74892 2.67591 2.71767 2.57597 2.74394 2.53965 2.49571 2.50759 2.57552 2.90821 2.90818 2.88178 2.86763 2.06967 2.07106 2.05576 2.89658 2.06948 2.07053 2.05226 2.05865 2.64876 2.64197 2.89031 2.07113 2.07139 2.63179 2.62766 2.04225 2.06890 2.06891 2.06699 2.62402 2.04329 2.62313 2.04462 2.03600 2.03861 1.91300 1.84909 2.13140 1.91082 2.23507 1.79082 1.79118 1.85153 1.88260 1.92313 1.92323 1.94925 1.93138 1.78393 1.92199 1.87208 2.01588 1.92451 1.93505 1.79308 1.92419 1.88475 1.94441 1.98933 1.92281 1.96099 1.89513 1.89604 1.91357 1.92257 1.87324 1.94952 1.88729 1.89838 1.94351 1.88262 1.90166 2.15800 2.08207 2.04309 1.95917 1.91150 1.90650 1.91066 1.91473 1.85855 2.13541 2.01857 2.12921 2.13534 2.06855 2.07926 1.93695 1.93694 1.94286 1.88001 1.88210 1.88245 2.07075 2.10267 2.10976 2.06825 2.10432 2.11062 1.92701 2.14321 2.21285 2.07474 2.08876 2.11968 2.00482 2.12485 2.15349 0.18277 2.24330 -1.92988 0.21018 2.36146 -1.81439 -0.52995 -2.56330 1.56578 0.65092 -1.42305 2.75862 3.04730 0.01351 -1.66172 0.48276 2.54549 1.35068 -2.78803 -0.72530 -0.01561 3.14115 -3.04120 0.11556 -0.00745 3.12771 0.01022 3.13590 -0.00146 -3.13650 -1.03951 3.13157 1.04580 0.97434 -1.13776 3.05965 3.13883 1.02673 -1.05905 2.96653 -0.18285 0.91337 -2.23600 -1.23612 1.89769 -0.51590 1.54386 -2.55017 -2.60248 -0.54271 1.64644 1.47030 -2.75312 -0.56397 3.11126 0.99165 -1.04032 -1.16288 3.00070 0.96873 1.04218 -1.07743 -3.10940 -3.11390 1.04318 -0.98612 -1.00486 -3.13096 1.12292 1.05281 -1.07330 -3.10260 0.00219 -3.13829 -3.13178 0.01092 3.14076 0.00705 -0.00810 3.14137 -1.04310 1.04676 -3.13954 1.08348 -3.10984 -1.01296 3.11700 -1.07632 1.02056 3.13654 -0.00562 -0.00609 3.13494 0.00053 -3.13776 3.13420 -0.00409 3.14032 -0.00202 -0.00071 3.14013 -3.13762 0.00473 0.00066 -3.14018 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00001 -0.00001 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 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 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 0.00010 0.00009 0.00008 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 0.00004 0.00004 0.00004 -0.00003 0.00001 -0.00008 -0.00011 -0.00010 -0.00013 -0.00016 -0.00015 -0.00001 0.00000 0.00003 0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00009 -0.00011 -0.00009 -0.00011 -0.00008 -0.00010 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 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 0.00010 0.00009 0.00008 -0.00007 -0.00007 -0.00007 -0.00009 -0.00009 -0.00008 0.00004 0.00004 0.00004 -0.00003 0.00001 -0.00008 -0.00011 -0.00010 -0.00013 -0.00016 -0.00015 -0.00001 0.00000 0.00003 0.00004 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00004 -0.00001 -0.00002 -0.00004 -0.00002 -0.00002 -0.00004 -0.00001 -0.00002 -0.00009 -0.00011 -0.00009 -0.00011 -0.00008 -0.00010 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 3.33940 3.32940 2.68605 2.74893 2.67590 2.71766 2.57597 2.74394 2.53965 2.49572 2.50759 2.57552 2.90821 2.90818 2.88179 2.86763 2.06967 2.07106 2.05576 2.89658 2.06948 2.07053 2.05226 2.05865 2.64876 2.64197 2.89031 2.07113 2.07138 2.63179 2.62766 2.04225 2.06890 2.06891 2.06699 2.62401 2.04329 2.62313 2.04462 2.03600 2.03860 1.91299 1.84908 2.13140 1.91082 2.23507 1.79082 1.79119 1.85152 1.88261 1.92313 1.92323 1.94927 1.93137 1.78393 1.92200 1.87207 2.01587 1.92451 1.93506 1.79308 1.92420 1.88475 1.94440 1.98933 1.92281 1.96098 1.89513 1.89604 1.91357 1.92257 1.87324 1.94953 1.88728 1.89839 1.94349 1.88263 1.90167 2.15800 2.08207 2.04310 1.95917 1.91150 1.90650 1.91066 1.91474 1.85855 2.13541 2.01857 2.12920 2.13534 2.06855 2.07927 1.93694 1.93694 1.94286 1.88001 1.88210 1.88245 2.07075 2.10268 2.10976 2.06825 2.10432 2.11061 1.92701 2.14321 2.21285 2.07474 2.08876 2.11968 2.00482 2.12485 2.15349 0.18287 2.24339 -1.92980 0.21011 2.36139 -1.81446 -0.53004 -2.56339 1.56569 0.65097 -1.42300 2.75866 3.04727 0.01352 -1.66180 0.48264 2.54538 1.35056 -2.78819 -0.72545 -0.01562 3.14115 -3.04117 0.11560 -0.00745 3.12770 0.01023 3.13589 -0.00147 -3.13650 -1.03955 3.13156 1.04578 0.97430 -1.13778 3.05963 3.13879 1.02672 -1.05907 2.96644 -0.18295 0.91328 -2.23611 -1.23620 1.89759 -0.51588 1.54388 -2.55016 -2.60247 -0.54271 1.64645 1.47031 -2.75312 -0.56397 3.11126 0.99165 -1.04033 -1.16288 3.00070 0.96872 1.04218 -1.07743 -3.10940 -3.11390 1.04318 -0.98612 -1.00486 -3.13096 1.12292 1.05281 -1.07329 -3.10259 0.00218 -3.13831 -3.13177 0.01092 3.14078 0.00707 -0.00810 3.14137 -1.04307 1.04679 -3.13951 1.08351 -3.10981 -1.01292 3.11703 -1.07629 1.02060 3.13653 -0.00562 -0.00609 3.13494 0.00053 -3.13777 3.13419 -0.00411 3.14030 -0.00203 -0.00072 3.14013 -3.13760 0.00474 0.00068 -3.14017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000632 0.000126 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.592229e-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 1.7671 1.7619 1.4214 1.4547 1.416 1.4381 1.3631 1.452 1.3439 1.3207 1.327 1.3629 1.539 1.5389 1.525 1.5175 1.0952 1.096 1.0879 1.5328 1.0951 1.0957 1.086 1.0894 1.4017 1.3981 1.5295 1.096 1.0961 1.3927 1.3905 1.0807 1.0948 1.0948 1.0938 1.3886 1.0813 1.3881 1.082 1.0774 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 39 109.6071 105.9451 122.1201 109.4817 128.06 102.6062 102.6273 106.0848 107.8648 110.1871 110.1931 111.684 110.6598 102.2116 110.1221 107.262 115.5013 110.2663 110.8704 102.7361 110.2482 107.9882 111.4063 113.9803 110.1687 112.3563 108.5829 108.6351 109.6393 110.1551 107.3288 111.6995 108.1335 108.7689 111.355 107.8663 108.9573 123.6441 119.294 117.0605 112.2519 109.5208 109.2346 109.4728 109.7062 106.4871 122.3501 115.6553 121.9946 122.3461 118.5193 119.133 110.9788 110.9788 111.3175 107.7164 107.8361 107.8566 118.6451 120.4744 120.8805 118.5019 120.5684 120.9293 110.4097 122.7971 126.7867 118.8738 119.6773 121.4489 114.8679 121.7451 123.3859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10.4721 128.5314 -110.574 12.0427 135.3018 -103.9571 -30.3639 -146.8661 89.7123 37.2952 -81.5345 158.0574 174.5974 0.7743 -95.2095 27.6598 145.8456 77.3884 -159.7423 -41.5565 -0.8944 179.9746 -174.2482 6.6208 -0.4267 179.2046 0.5857 179.6736 -0.0839 -179.7084 -59.5597 179.4259 59.9197 55.8256 -65.1888 175.3049 179.8416 58.8272 -60.6791 169.9694 -10.4764 52.3324 -128.1135 -70.8245 108.7296 -29.5589 88.4567 -146.1142 -149.1109 -31.0952 94.3339 84.2419 -157.7424 -32.3133 178.2621 56.8173 -59.606 -66.628 171.9272 55.5039 59.7127 -61.732 -178.1553 -178.4133 59.77 -56.5005 -57.5743 -179.391 64.3385 60.3214 -61.4953 -177.7658 0.1257 -179.811 -179.4376 0.6256 179.9526 0.404 -0.4642 179.9872 -59.7655 59.975 -179.8823 62.0786 -178.1809 -58.0382 178.5908 -61.6687 58.474 179.7103 -0.3219 -0.3489 179.6189 0.0306 -179.7801 179.5765 -0.2343 179.9268 -0.1159 -0.0409 179.9164 -179.7721 0.271 0.0379 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2129.0707913249 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 -0.0460390263 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.382290 0.000000 4.602096 6.691928 0.000000 3.081253 6.772459 2.267331 0.000000 4.480531 8.238206 2.847888 2.854711 0.000000 4.603885 9.061477 3.915184 3.180921 1.363143 0.000000 6.548290 10.280230 4.102098 4.412084 2.193344 2.261759 0.000000 3.206866 6.101142 1.421392 1.416030 2.475728 3.349146 4.315136 0.000000 5.198951 7.470777 1.454667 2.315329 3.583034 4.313827 4.339746 2.350338 0.000000 4.238627 7.102550 2.319494 1.438128 3.843318 4.229885 4.933249 2.278648 1.524974 0.000000 6.297385 7.552029 2.436725 3.656214 4.985496 5.806123 5.570836 3.543437 1.517485 2.573113 0.000000 3.427302 6.811343 2.393921 2.424458 1.452030 2.464010 3.603198 1.538959 3.492309 3.581878 4.782081 0.000000 2.781765 4.562985 2.428664 2.446190 3.825860 4.684031 5.794296 1.538940 3.363291 3.098448 4.121495 2.531391 0.000000 7.265007 8.673254 3.809309 4.501743 6.033646 6.625580 6.292971 4.773345 2.534108 3.155529 1.532802 6.021720 5.407593 0.000000 1.767139 4.011978 3.752452 3.045453 4.577984 5.171978 6.683467 2.592910 4.539529 3.890406 5.341739 3.240721 1.401664 6.491580 0.000000 4.049169 4.015829 2.725901 3.569346 4.752174 5.798566 6.541806 2.535431 3.682580 3.801449 3.946981 3.512610 1.398072 5.330820 2.387940 0.000000 8.497341 9.126349 4.978569 5.905274 7.407246 8.092220 7.622657 6.030547 3.895766 4.563138 2.542511 7.310995 6.445495 1.529485 7.536793 6.084661 0.000000 2.682055 2.719363 4.861306 4.368148 5.903754 6.537431 8.021422 3.875056 5.645417 5.025052 6.201908 4.511697 2.443933 7.340381 1.392685 2.776356 8.202246 0.000000 4.545464 2.729956 4.109186 4.753828 6.040124 7.049029 7.900261 3.836124 4.972795 4.956572 5.033368 4.712203 2.443015 6.322993 2.780684 1.390500 6.873076 2.422026 0.000000 5.748459 9.066469 3.017200 3.705027 1.343925 2.210483 1.326957 3.259379 3.607181 4.313368 4.830155 2.514076 4.658571 5.818403 5.635384 5.314294 7.107068 6.920744 6.656321 0.000000 3.984533 1.761850 4.981492 5.054790 6.509514 7.345388 8.537523 4.339334 5.803992 5.454862 6.051016 5.100465 2.801167 7.247306 2.392028 2.387969 7.887451 1.388570 1.388098 7.340563 0.000000 5.892346 10.208568 4.475288 4.077947 2.094792 1.320675 1.362905 4.277787 4.661417 4.827267 6.068050 3.493176 5.731580 6.728079 6.374025 6.719597 8.170348 7.748821 8.037829 2.099771 8.469363 0.000000 5.797043 8.495637 2.064241 2.769237 3.349298 3.937218 3.560740 2.941888 1.095221 2.163816 2.164820 3.705720 4.216705 2.792323 5.362264 4.638793 4.204627 6.560370 5.974800 3.089521 6.799083 3.990445 0.000000 4.205816 6.390585 2.822971 2.088129 4.723520 5.176400 5.978918 2.714261 2.178679 1.095955 2.677919 4.189220 2.968798 3.214231 3.621203 3.476658 4.402234 4.531788 4.417553 5.259105 4.853601 5.874409 3.057307 0.000000 4.784128 8.035111 3.245047 2.053764 4.277487 4.360201 5.034160 3.196371 2.203965 1.087860 3.152189 4.297211 4.109050 3.252978 4.746673 4.881237 4.715626 5.892426 6.003858 4.690869 6.422260 4.795585 2.413159 1.790725 0.000000 6.969730 7.946013 2.644507 4.368111 5.124712 6.085674 5.501597 3.981153 2.135703 3.488095 1.095122 5.002071 4.589258 2.162667 5.918213 4.227929 2.766332 6.752518 5.311147 4.726369 6.474474 6.223765 2.492201 3.694399 4.087188 0.000000 6.014448 6.621238 2.667616 3.790644 5.438660 6.317166 6.352010 3.558343 2.136785 2.779401 1.095678 4.941760 3.706174 2.169644 4.852238 3.299178 2.796012 5.517054 4.196991 5.472111 5.221362 6.763764 3.057226 2.464751 3.533568 1.764822 0.000000 2.731776 6.697568 3.347971 2.744647 2.066249 2.571301 4.233449 2.182893 4.343632 4.106671 5.665097 1.086009 2.779610 6.847562 2.990584 3.950998 8.167243 4.231229 4.965087 3.330276 5.058939 3.807623 4.591779 4.623623 4.738788 5.988237 5.735215 0.000000 4.082546 6.635617 2.613749 3.341692 2.076795 3.279480 3.975393 2.140998 3.956396 4.329932 5.037028 1.089391 2.743004 6.413824 3.560804 3.356078 7.571666 4.635562 4.476144 2.733606 4.997915 4.140991 4.211451 4.838185 5.151811 5.055860 5.131194 1.770558 0.000000 6.883955 8.516631 4.122452 4.255038 6.212043 6.647407 6.633126 4.799136 2.776431 2.820339 2.161800 6.137646 5.355029 1.095992 6.257090 5.441189 2.158275 7.086678 6.368927 6.200625 7.118273 6.854881 3.137018 2.715439 2.714956 3.066169 2.508713 6.832785 6.670854 0.000000 7.697681 9.573195 4.083535 4.738426 5.901940 6.385072 5.787787 5.089693 2.746590 3.484959 2.158238 6.152977 5.976292 1.096130 7.089048 6.036139 2.161355 8.064226 7.143322 5.520627 8.068607 6.280559 2.553384 3.839343 3.362528 2.515339 3.068541 7.010689 6.585350 1.756299 0.000000 4.915321 4.866181 2.302575 3.801124 4.691677 5.855308 6.214516 2.695801 3.256123 3.796135 3.290287 3.662827 2.136664 4.759266 3.367728 1.080712 5.420250 3.857058 2.136493 4.979783 3.366532 6.600761 4.161235 3.598898 4.873150 3.353330 2.724514 4.349709 3.388996 5.071723 5.427190 0.000000 8.349657 8.417025 5.146475 6.044689 7.773678 8.520615 8.255966 6.095833 4.221848 4.732146 2.802955 7.473822 6.244966 2.176458 7.256077 5.737491 1.094817 7.752570 6.334001 7.606323 7.320618 8.748798 4.766880 4.324763 5.022652 3.118381 2.610680 8.275778 7.690671 2.520512 3.077011 5.144271 0.000000 9.041864 9.497191 5.121123 6.400945 7.532024 8.320954 7.593302 6.334390 4.206634 5.162184 2.804593 7.492610 6.794755 2.176461 7.995000 6.314640 1.094821 8.666725 7.123436 7.064569 8.259513 8.307641 4.406034 5.114094 5.404865 2.580334 3.160498 8.430241 7.622834 3.074694 2.521434 5.504100 1.768264 0.000000 9.246705 10.018100 5.911396 6.615676 8.189295 8.755737 8.256363 6.904322 4.706921 5.215988 3.497120 8.184320 7.369754 2.179929 8.396902 7.089289 1.093804 9.071601 7.860295 7.873902 8.810727 8.757217 4.891046 5.065210 5.165174 3.774458 3.797811 9.011559 8.519442 2.499353 2.505700 6.474009 1.768790 1.769024 0.000000 2.785719 2.861136 5.839142 5.068847 6.616087 7.100512 8.767182 4.744706 6.568769 5.796643 7.178464 5.256075 3.420433 8.242934 2.153162 3.857614 9.122162 1.081264 3.402674 7.725914 2.153706 8.364626 7.453864 5.289377 6.565021 7.781364 6.497218 4.789945 5.442962 7.899010 8.961574 4.938317 8.651620 9.643280 9.945880 0.000000 5.627238 2.880276 4.703167 5.651244 6.830877 7.921525 8.569382 4.688194 5.520025 5.690924 5.312898 5.559501 3.419518 6.578085 3.862644 2.152766 6.902725 3.403732 1.081969 7.301649 2.154379 8.835140 6.521423 5.114970 6.741669 5.448490 4.410708 5.909444 5.200710 6.726889 7.446446 2.466921 6.275594 7.052595 7.906694 4.298837 0.000000 6.203176 8.868728 2.809734 4.137069 2.129682 3.236355 2.152648 3.406214 3.558271 4.564964 4.524651 2.835097 4.650068 5.635068 5.785773 5.025247 6.771636 6.969861 6.341592 1.077404 7.187505 3.156207 3.143451 5.406235 5.090054 4.202405 5.139930 3.802822 2.690185 6.176959 5.396448 4.514240 7.242553 6.590751 7.610582 7.861827 6.852841 0.000000 6.534413 11.118384 5.460073 4.827132 3.135189 2.099325 2.153926 5.220829 5.487586 5.522561 6.881537 4.481752 6.662530 7.376852 7.206544 7.710053 8.834984 8.586976 9.018000 3.141343 9.386543 1.078783 4.747328 6.579618 5.306320 7.084679 7.619157 4.662155 5.176662 7.432265 6.839509 7.622306 9.468570 9.011238 9.325853 9.133281 9.842700 4.169183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2945538 0.1612266 0.1191486 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= 2.02D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.07D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26462864901 -1817.26462865 1 1.811341622160e+03 -8.533907863017e+03 2.776270182063e+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= 2.52D+02 6.55D+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= 4.45D+01 8.56D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.37D-01 4.85D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.10D-03 3.67D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.11D-06 2.82D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.73D-08 1.22D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.75D-11 3.62D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.33D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 740 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.451 12.117 291.455 -8.337 -50.348 276.225 385.197 10.709 303.433 -6.470 -62.509 298.798 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT95348.300S Wed Sep 8 15:51:42 2021 8.36710565e-01 2.06018176e+00 -6.50546152e-01 3.74450732e+02 1.21174257e+01 2.91455070e+02 -8.33691780e+00 -5.03480578e+01 2.76225082e+02 -12.2707 -6.7197 -0.0013 -0.0009 0.0003 8.2576 15.3899 25.8701 37.0288 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 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-0.000001909 0.000003401 -0.000001148 -0.000002231 0.000003449 0.000002451 0.000000252 0.000000127 0.000000226 -0.000002416 0.000005411 0.000000698 -0.000002480 0.000004971 -0.000000852 -0.000003316 0.000005860 0.000000586 0.000000994 -0.000002357 0.000004468 0.000000107 0.000001061 0.000001661 0.000000780 -0.000001807 -0.000003160 0.000001167 -0.000003645 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 8-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/CONF14 #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 CONF140 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 2129.0707913249 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 -0.0460390263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382290 0.000000 4.602096 6.691928 0.000000 3.081253 6.772459 2.267331 0.000000 4.480531 8.238206 2.847888 2.854711 0.000000 4.603885 9.061477 3.915184 3.180921 1.363143 0.000000 6.548290 10.280230 4.102098 4.412084 2.193344 2.261759 0.000000 3.206866 6.101142 1.421392 1.416030 2.475728 3.349146 4.315136 0.000000 5.198951 7.470777 1.454667 2.315329 3.583034 4.313827 4.339746 2.350338 0.000000 4.238627 7.102550 2.319494 1.438128 3.843318 4.229885 4.933249 2.278648 1.524974 0.000000 6.297385 7.552029 2.436725 3.656214 4.985496 5.806123 5.570836 3.543437 1.517485 2.573113 0.000000 3.427302 6.811343 2.393921 2.424458 1.452030 2.464010 3.603198 1.538959 3.492309 3.581878 4.782081 0.000000 2.781765 4.562985 2.428664 2.446190 3.825860 4.684031 5.794296 1.538940 3.363291 3.098448 4.121495 2.531391 0.000000 7.265007 8.673254 3.809309 4.501743 6.033646 6.625580 6.292971 4.773345 2.534108 3.155529 1.532802 6.021720 5.407593 0.000000 1.767139 4.011978 3.752452 3.045453 4.577984 5.171978 6.683467 2.592910 4.539529 3.890406 5.341739 3.240721 1.401664 6.491580 0.000000 4.049169 4.015829 2.725901 3.569346 4.752174 5.798566 6.541806 2.535431 3.682580 3.801449 3.946981 3.512610 1.398072 5.330820 2.387940 0.000000 8.497341 9.126349 4.978569 5.905274 7.407246 8.092220 7.622657 6.030547 3.895766 4.563138 2.542511 7.310995 6.445495 1.529485 7.536793 6.084661 0.000000 2.682055 2.719363 4.861306 4.368148 5.903754 6.537431 8.021422 3.875056 5.645417 5.025052 6.201908 4.511697 2.443933 7.340381 1.392685 2.776356 8.202246 0.000000 4.545464 2.729956 4.109186 4.753828 6.040124 7.049029 7.900261 3.836124 4.972795 4.956572 5.033368 4.712203 2.443015 6.322993 2.780684 1.390500 6.873076 2.422026 0.000000 5.748459 9.066469 3.017200 3.705027 1.343925 2.210483 1.326957 3.259379 3.607181 4.313368 4.830155 2.514076 4.658571 5.818403 5.635384 5.314294 7.107068 6.920744 6.656321 0.000000 3.984533 1.761850 4.981492 5.054790 6.509514 7.345388 8.537523 4.339334 5.803992 5.454862 6.051016 5.100465 2.801167 7.247306 2.392028 2.387969 7.887451 1.388570 1.388098 7.340563 0.000000 5.892346 10.208568 4.475288 4.077947 2.094792 1.320675 1.362905 4.277787 4.661417 4.827267 6.068050 3.493176 5.731580 6.728079 6.374025 6.719597 8.170348 7.748821 8.037829 2.099771 8.469363 0.000000 5.797043 8.495637 2.064241 2.769237 3.349298 3.937218 3.560740 2.941888 1.095221 2.163816 2.164820 3.705720 4.216705 2.792323 5.362264 4.638793 4.204627 6.560370 5.974800 3.089521 6.799083 3.990445 0.000000 4.205816 6.390585 2.822971 2.088129 4.723520 5.176400 5.978918 2.714261 2.178679 1.095955 2.677919 4.189220 2.968798 3.214231 3.621203 3.476658 4.402234 4.531788 4.417553 5.259105 4.853601 5.874409 3.057307 0.000000 4.784128 8.035111 3.245047 2.053764 4.277487 4.360201 5.034160 3.196371 2.203965 1.087860 3.152189 4.297211 4.109050 3.252978 4.746673 4.881237 4.715626 5.892426 6.003858 4.690869 6.422260 4.795585 2.413159 1.790725 0.000000 6.969730 7.946013 2.644507 4.368111 5.124712 6.085674 5.501597 3.981153 2.135703 3.488095 1.095122 5.002071 4.589258 2.162667 5.918213 4.227929 2.766332 6.752518 5.311147 4.726369 6.474474 6.223765 2.492201 3.694399 4.087188 0.000000 6.014448 6.621238 2.667616 3.790644 5.438660 6.317166 6.352010 3.558343 2.136785 2.779401 1.095678 4.941760 3.706174 2.169644 4.852238 3.299178 2.796012 5.517054 4.196991 5.472111 5.221362 6.763764 3.057226 2.464751 3.533568 1.764822 0.000000 2.731776 6.697568 3.347971 2.744647 2.066249 2.571301 4.233449 2.182893 4.343632 4.106671 5.665097 1.086009 2.779610 6.847562 2.990584 3.950998 8.167243 4.231229 4.965087 3.330276 5.058939 3.807623 4.591779 4.623623 4.738788 5.988237 5.735215 0.000000 4.082546 6.635617 2.613749 3.341692 2.076795 3.279480 3.975393 2.140998 3.956396 4.329932 5.037028 1.089391 2.743004 6.413824 3.560804 3.356078 7.571666 4.635562 4.476144 2.733606 4.997915 4.140991 4.211451 4.838185 5.151811 5.055860 5.131194 1.770558 0.000000 6.883955 8.516631 4.122452 4.255038 6.212043 6.647407 6.633126 4.799136 2.776431 2.820339 2.161800 6.137646 5.355029 1.095992 6.257090 5.441189 2.158275 7.086678 6.368927 6.200625 7.118273 6.854881 3.137018 2.715439 2.714956 3.066169 2.508713 6.832785 6.670854 0.000000 7.697681 9.573195 4.083535 4.738426 5.901940 6.385072 5.787787 5.089693 2.746590 3.484959 2.158238 6.152977 5.976292 1.096130 7.089048 6.036139 2.161355 8.064226 7.143322 5.520627 8.068607 6.280559 2.553384 3.839343 3.362528 2.515339 3.068541 7.010689 6.585350 1.756299 0.000000 4.915321 4.866181 2.302575 3.801124 4.691677 5.855308 6.214516 2.695801 3.256123 3.796135 3.290287 3.662827 2.136664 4.759266 3.367728 1.080712 5.420250 3.857058 2.136493 4.979783 3.366532 6.600761 4.161235 3.598898 4.873150 3.353330 2.724514 4.349709 3.388996 5.071723 5.427190 0.000000 8.349657 8.417025 5.146475 6.044689 7.773678 8.520615 8.255966 6.095833 4.221848 4.732146 2.802955 7.473822 6.244966 2.176458 7.256077 5.737491 1.094817 7.752570 6.334001 7.606323 7.320618 8.748798 4.766880 4.324763 5.022652 3.118381 2.610680 8.275778 7.690671 2.520512 3.077011 5.144271 0.000000 9.041864 9.497191 5.121123 6.400945 7.532024 8.320954 7.593302 6.334390 4.206634 5.162184 2.804593 7.492610 6.794755 2.176461 7.995000 6.314640 1.094821 8.666725 7.123436 7.064569 8.259513 8.307641 4.406034 5.114094 5.404865 2.580334 3.160498 8.430241 7.622834 3.074694 2.521434 5.504100 1.768264 0.000000 9.246705 10.018100 5.911396 6.615676 8.189295 8.755737 8.256363 6.904322 4.706921 5.215988 3.497120 8.184320 7.369754 2.179929 8.396902 7.089289 1.093804 9.071601 7.860295 7.873902 8.810727 8.757217 4.891046 5.065210 5.165174 3.774458 3.797811 9.011559 8.519442 2.499353 2.505700 6.474009 1.768790 1.769024 0.000000 2.785719 2.861136 5.839142 5.068847 6.616087 7.100512 8.767182 4.744706 6.568769 5.796643 7.178464 5.256075 3.420433 8.242934 2.153162 3.857614 9.122162 1.081264 3.402674 7.725914 2.153706 8.364626 7.453864 5.289377 6.565021 7.781364 6.497218 4.789945 5.442962 7.899010 8.961574 4.938317 8.651620 9.643280 9.945880 0.000000 5.627238 2.880276 4.703167 5.651244 6.830877 7.921525 8.569382 4.688194 5.520025 5.690924 5.312898 5.559501 3.419518 6.578085 3.862644 2.152766 6.902725 3.403732 1.081969 7.301649 2.154379 8.835140 6.521423 5.114970 6.741669 5.448490 4.410708 5.909444 5.200710 6.726889 7.446446 2.466921 6.275594 7.052595 7.906694 4.298837 0.000000 6.203176 8.868728 2.809734 4.137069 2.129682 3.236355 2.152648 3.406214 3.558271 4.564964 4.524651 2.835097 4.650068 5.635068 5.785773 5.025247 6.771636 6.969861 6.341592 1.077404 7.187505 3.156207 3.143451 5.406235 5.090054 4.202405 5.139930 3.802822 2.690185 6.176959 5.396448 4.514240 7.242553 6.590751 7.610582 7.861827 6.852841 0.000000 6.534413 11.118384 5.460073 4.827132 3.135189 2.099325 2.153926 5.220829 5.487586 5.522561 6.881537 4.481752 6.662530 7.376852 7.206544 7.710053 8.834984 8.586976 9.018000 3.141343 9.386543 1.078783 4.747328 6.579618 5.306320 7.084679 7.619157 4.662155 5.176662 7.432265 6.839509 7.622306 9.468570 9.011238 9.325853 9.133281 9.842700 4.169183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2945538 0.1612266 0.1191486 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= 2.02D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.07D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26462864908 -1817.26462865 1 1.811341621990e+03 -8.533907864085e+03 2.776270183300e+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. PT977.200S Wed Sep 8 15:52:28 2021 GINC-DEPAZ11 PAULAPLA 08-Sep-2021 0 Wavefunction propiconazole_RR CONF140 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2646286 RMSD=2.468e-09 Dipole=-1.7948597,-1.3095043,0.6567498 Quadrupole=8.8568917,-15.4898847,6.632993,-4.4727667,3.7895957,-4.8999582 PG=C01 [X(C15H17Cl2N3O2)] 0 2.4521933546 -0.8086611524 -1.8006907228 0 0.8268387645 -5.5496239371 0.1615886191 0 -0.8363092559 0.8858176817 0.9367868557 0 0.0983797986 1.0601486835 -1.121551119 0 1.4076543958 2.6379349864 0.8648436522 0 1.9458224035 3.4387473321 -0.0980860419 0 0.7142166948 4.6607202697 1.3529424996 0 0.309097526 0.529497375 0.1742685023 0 -1.8630370344 1.4192884773 0.0551439032 0 -1.3253677179 1.0538820007 -1.324325124 0 -3.2142079817 0.8255109746 0.4080264456 0 1.5353908064 1.1920381725 0.8266794507 0 0.4711393905 -1.0005628873 0.1427122105 0 -4.3431512249 1.386154641 -0.4641256321 0 1.3805821614 -1.6681679637 -0.6890802986 0 -0.3150425678 -1.7892898309 0.9879540087 0 -5.7092799398 0.8151759784 -0.0807186623 0 1.4960139854 -3.0560574442 -0.6923808863 0 -0.2216339974 -3.1764577016 1.0109691257 0 0.6719561502 3.3827237126 1.7075614573 0 0.6871758328 -3.7933181744 0.1622259997 0 1.5053227416 4.6360440504 0.2434148107 0 -1.8691074188 2.5068774139 0.1840683228 0 -1.6601531519 0.0569899711 -1.6329393323 0 -1.5578824197 1.7835160686 -2.0969895822 0 -3.4237466529 1.0367798118 1.4619484709 0 -3.157604621 -0.2631999828 0.2984112205 0 2.4483878302 0.9473760943 0.2918963746 0 1.6127150449 0.8199208187 1.8476214568 0 -4.1369280246 1.1641690747 -1.5174032891 0 -4.3605865438 2.4784378888 -0.3740485914 0 -1.0241207294 -1.2988295738 1.6395644314 0 -5.722670984 -0.2743540086 -0.187346609 0 -5.9547113345 1.0511364387 0.9598196469 0 -6.5026702389 1.2234931425 -0.7133448713 0 2.2018193736 -3.5460555217 -1.3487893817 0 -0.8468976137 -3.7591288791 1.6744418244 0 0.148278812 2.9641679618 2.5509906829 0 1.765869829 5.5185790838 -0.3196310569 Gaussian 16 8-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/CONF14 #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 CONF140 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 2129.0707913249 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 -0.0460390263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382290 0.000000 4.602096 6.691928 0.000000 3.081253 6.772459 2.267331 0.000000 4.480531 8.238206 2.847888 2.854711 0.000000 4.603885 9.061477 3.915184 3.180921 1.363143 0.000000 6.548290 10.280230 4.102098 4.412084 2.193344 2.261759 0.000000 3.206866 6.101142 1.421392 1.416030 2.475728 3.349146 4.315136 0.000000 5.198951 7.470777 1.454667 2.315329 3.583034 4.313827 4.339746 2.350338 0.000000 4.238627 7.102550 2.319494 1.438128 3.843318 4.229885 4.933249 2.278648 1.524974 0.000000 6.297385 7.552029 2.436725 3.656214 4.985496 5.806123 5.570836 3.543437 1.517485 2.573113 0.000000 3.427302 6.811343 2.393921 2.424458 1.452030 2.464010 3.603198 1.538959 3.492309 3.581878 4.782081 0.000000 2.781765 4.562985 2.428664 2.446190 3.825860 4.684031 5.794296 1.538940 3.363291 3.098448 4.121495 2.531391 0.000000 7.265007 8.673254 3.809309 4.501743 6.033646 6.625580 6.292971 4.773345 2.534108 3.155529 1.532802 6.021720 5.407593 0.000000 1.767139 4.011978 3.752452 3.045453 4.577984 5.171978 6.683467 2.592910 4.539529 3.890406 5.341739 3.240721 1.401664 6.491580 0.000000 4.049169 4.015829 2.725901 3.569346 4.752174 5.798566 6.541806 2.535431 3.682580 3.801449 3.946981 3.512610 1.398072 5.330820 2.387940 0.000000 8.497341 9.126349 4.978569 5.905274 7.407246 8.092220 7.622657 6.030547 3.895766 4.563138 2.542511 7.310995 6.445495 1.529485 7.536793 6.084661 0.000000 2.682055 2.719363 4.861306 4.368148 5.903754 6.537431 8.021422 3.875056 5.645417 5.025052 6.201908 4.511697 2.443933 7.340381 1.392685 2.776356 8.202246 0.000000 4.545464 2.729956 4.109186 4.753828 6.040124 7.049029 7.900261 3.836124 4.972795 4.956572 5.033368 4.712203 2.443015 6.322993 2.780684 1.390500 6.873076 2.422026 0.000000 5.748459 9.066469 3.017200 3.705027 1.343925 2.210483 1.326957 3.259379 3.607181 4.313368 4.830155 2.514076 4.658571 5.818403 5.635384 5.314294 7.107068 6.920744 6.656321 0.000000 3.984533 1.761850 4.981492 5.054790 6.509514 7.345388 8.537523 4.339334 5.803992 5.454862 6.051016 5.100465 2.801167 7.247306 2.392028 2.387969 7.887451 1.388570 1.388098 7.340563 0.000000 5.892346 10.208568 4.475288 4.077947 2.094792 1.320675 1.362905 4.277787 4.661417 4.827267 6.068050 3.493176 5.731580 6.728079 6.374025 6.719597 8.170348 7.748821 8.037829 2.099771 8.469363 0.000000 5.797043 8.495637 2.064241 2.769237 3.349298 3.937218 3.560740 2.941888 1.095221 2.163816 2.164820 3.705720 4.216705 2.792323 5.362264 4.638793 4.204627 6.560370 5.974800 3.089521 6.799083 3.990445 0.000000 4.205816 6.390585 2.822971 2.088129 4.723520 5.176400 5.978918 2.714261 2.178679 1.095955 2.677919 4.189220 2.968798 3.214231 3.621203 3.476658 4.402234 4.531788 4.417553 5.259105 4.853601 5.874409 3.057307 0.000000 4.784128 8.035111 3.245047 2.053764 4.277487 4.360201 5.034160 3.196371 2.203965 1.087860 3.152189 4.297211 4.109050 3.252978 4.746673 4.881237 4.715626 5.892426 6.003858 4.690869 6.422260 4.795585 2.413159 1.790725 0.000000 6.969730 7.946013 2.644507 4.368111 5.124712 6.085674 5.501597 3.981153 2.135703 3.488095 1.095122 5.002071 4.589258 2.162667 5.918213 4.227929 2.766332 6.752518 5.311147 4.726369 6.474474 6.223765 2.492201 3.694399 4.087188 0.000000 6.014448 6.621238 2.667616 3.790644 5.438660 6.317166 6.352010 3.558343 2.136785 2.779401 1.095678 4.941760 3.706174 2.169644 4.852238 3.299178 2.796012 5.517054 4.196991 5.472111 5.221362 6.763764 3.057226 2.464751 3.533568 1.764822 0.000000 2.731776 6.697568 3.347971 2.744647 2.066249 2.571301 4.233449 2.182893 4.343632 4.106671 5.665097 1.086009 2.779610 6.847562 2.990584 3.950998 8.167243 4.231229 4.965087 3.330276 5.058939 3.807623 4.591779 4.623623 4.738788 5.988237 5.735215 0.000000 4.082546 6.635617 2.613749 3.341692 2.076795 3.279480 3.975393 2.140998 3.956396 4.329932 5.037028 1.089391 2.743004 6.413824 3.560804 3.356078 7.571666 4.635562 4.476144 2.733606 4.997915 4.140991 4.211451 4.838185 5.151811 5.055860 5.131194 1.770558 0.000000 6.883955 8.516631 4.122452 4.255038 6.212043 6.647407 6.633126 4.799136 2.776431 2.820339 2.161800 6.137646 5.355029 1.095992 6.257090 5.441189 2.158275 7.086678 6.368927 6.200625 7.118273 6.854881 3.137018 2.715439 2.714956 3.066169 2.508713 6.832785 6.670854 0.000000 7.697681 9.573195 4.083535 4.738426 5.901940 6.385072 5.787787 5.089693 2.746590 3.484959 2.158238 6.152977 5.976292 1.096130 7.089048 6.036139 2.161355 8.064226 7.143322 5.520627 8.068607 6.280559 2.553384 3.839343 3.362528 2.515339 3.068541 7.010689 6.585350 1.756299 0.000000 4.915321 4.866181 2.302575 3.801124 4.691677 5.855308 6.214516 2.695801 3.256123 3.796135 3.290287 3.662827 2.136664 4.759266 3.367728 1.080712 5.420250 3.857058 2.136493 4.979783 3.366532 6.600761 4.161235 3.598898 4.873150 3.353330 2.724514 4.349709 3.388996 5.071723 5.427190 0.000000 8.349657 8.417025 5.146475 6.044689 7.773678 8.520615 8.255966 6.095833 4.221848 4.732146 2.802955 7.473822 6.244966 2.176458 7.256077 5.737491 1.094817 7.752570 6.334001 7.606323 7.320618 8.748798 4.766880 4.324763 5.022652 3.118381 2.610680 8.275778 7.690671 2.520512 3.077011 5.144271 0.000000 9.041864 9.497191 5.121123 6.400945 7.532024 8.320954 7.593302 6.334390 4.206634 5.162184 2.804593 7.492610 6.794755 2.176461 7.995000 6.314640 1.094821 8.666725 7.123436 7.064569 8.259513 8.307641 4.406034 5.114094 5.404865 2.580334 3.160498 8.430241 7.622834 3.074694 2.521434 5.504100 1.768264 0.000000 9.246705 10.018100 5.911396 6.615676 8.189295 8.755737 8.256363 6.904322 4.706921 5.215988 3.497120 8.184320 7.369754 2.179929 8.396902 7.089289 1.093804 9.071601 7.860295 7.873902 8.810727 8.757217 4.891046 5.065210 5.165174 3.774458 3.797811 9.011559 8.519442 2.499353 2.505700 6.474009 1.768790 1.769024 0.000000 2.785719 2.861136 5.839142 5.068847 6.616087 7.100512 8.767182 4.744706 6.568769 5.796643 7.178464 5.256075 3.420433 8.242934 2.153162 3.857614 9.122162 1.081264 3.402674 7.725914 2.153706 8.364626 7.453864 5.289377 6.565021 7.781364 6.497218 4.789945 5.442962 7.899010 8.961574 4.938317 8.651620 9.643280 9.945880 0.000000 5.627238 2.880276 4.703167 5.651244 6.830877 7.921525 8.569382 4.688194 5.520025 5.690924 5.312898 5.559501 3.419518 6.578085 3.862644 2.152766 6.902725 3.403732 1.081969 7.301649 2.154379 8.835140 6.521423 5.114970 6.741669 5.448490 4.410708 5.909444 5.200710 6.726889 7.446446 2.466921 6.275594 7.052595 7.906694 4.298837 0.000000 6.203176 8.868728 2.809734 4.137069 2.129682 3.236355 2.152648 3.406214 3.558271 4.564964 4.524651 2.835097 4.650068 5.635068 5.785773 5.025247 6.771636 6.969861 6.341592 1.077404 7.187505 3.156207 3.143451 5.406235 5.090054 4.202405 5.139930 3.802822 2.690185 6.176959 5.396448 4.514240 7.242553 6.590751 7.610582 7.861827 6.852841 0.000000 6.534413 11.118384 5.460073 4.827132 3.135189 2.099325 2.153926 5.220829 5.487586 5.522561 6.881537 4.481752 6.662530 7.376852 7.206544 7.710053 8.834984 8.586976 9.018000 3.141343 9.386543 1.078783 4.747328 6.579618 5.306320 7.084679 7.619157 4.662155 5.176662 7.432265 6.839509 7.622306 9.468570 9.011238 9.325853 9.133281 9.842700 4.169183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2945538 0.1612266 0.1191486 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= 2.02D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.07D-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= 614 614 614 614 614 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26462864908 -1817.26462865 1 1.811341621990e+03 -8.533907864085e+03 2.776270183300e+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 5.0240 246.78 0.0027 0.000 88 90 0.42583 88 91 0.10511 89 90 -0.15466 89 91 0.52230 -1817.07999890 2 Singlet-A 5.5002 225.42 0.1600 0.000 87 90 0.13670 88 91 -0.27360 89 90 0.60239 89 91 0.14595 3 Singlet-A 5.6202 220.60 0.0046 0.000 85 90 -0.15610 86 90 -0.33844 87 90 0.54826 88 90 -0.14557 88 91 0.14145 4 Singlet-A 5.7473 215.73 0.0322 0.000 85 91 -0.14349 86 91 -0.33272 87 91 0.55936 88 91 -0.16318 5 Singlet-A 5.7744 214.72 0.0018 0.000 89 92 0.50713 89 93 0.46730 6 Singlet-A 5.8297 212.68 0.0067 0.000 85 90 -0.31729 86 90 0.54982 87 90 0.27057 88 90 0.11132 7 Singlet-A 5.9781 207.40 0.0218 0.000 85 91 -0.24153 86 91 0.55234 87 91 0.27629 88 90 -0.11024 88 91 0.11241 89 91 0.12150 8 Singlet-A 6.0152 206.12 0.3266 0.000 85 90 0.45772 87 90 0.22805 87 91 0.15303 88 90 0.28467 88 91 0.19807 89 91 -0.22414 9 Singlet-A 6.0294 205.63 0.0078 0.000 88 92 0.48809 88 93 0.45027 10 Singlet-A 6.0851 203.75 0.2079 0.000 85 90 0.15452 85 91 0.28591 86 90 0.14855 86 91 -0.10816 88 90 -0.31780 88 91 0.33834 88 93 0.11692 89 90 0.15886 89 91 0.26713 PT41354.700S Wed Sep 8 16:21:21 2021 GINC-DEPAZ11 PAULAPLA 08-Sep-2021 0 Electronic spectrum propiconazole_RR CONF140 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2646286 RMSD=2.317e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 2.4521933546 -0.8086611524 -1.8006907228 0 0.8268387645 -5.5496239371 0.1615886191 0 -0.8363092559 0.8858176817 0.9367868557 0 0.0983797986 1.0601486835 -1.121551119 0 1.4076543958 2.6379349864 0.8648436522 0 1.9458224035 3.4387473321 -0.0980860419 0 0.7142166948 4.6607202697 1.3529424996 0 0.309097526 0.529497375 0.1742685023 0 -1.8630370344 1.4192884773 0.0551439032 0 -1.3253677179 1.0538820007 -1.324325124 0 -3.2142079817 0.8255109746 0.4080264456 0 1.5353908064 1.1920381725 0.8266794507 0 0.4711393905 -1.0005628873 0.1427122105 0 -4.3431512249 1.386154641 -0.4641256321 0 1.3805821614 -1.6681679637 -0.6890802986 0 -0.3150425678 -1.7892898309 0.9879540087 0 -5.7092799398 0.8151759784 -0.0807186623 0 1.4960139854 -3.0560574442 -0.6923808863 0 -0.2216339974 -3.1764577016 1.0109691257 0 0.6719561502 3.3827237126 1.7075614573 0 0.6871758328 -3.7933181744 0.1622259997 0 1.5053227416 4.6360440504 0.2434148107 0 -1.8691074188 2.5068774139 0.1840683228 0 -1.6601531519 0.0569899711 -1.6329393323 0 -1.5578824197 1.7835160686 -2.0969895822 0 -3.4237466529 1.0367798118 1.4619484709 0 -3.157604621 -0.2631999828 0.2984112205 0 2.4483878302 0.9473760943 0.2918963746 0 1.6127150449 0.8199208187 1.8476214568 0 -4.1369280246 1.1641690747 -1.5174032891 0 -4.3605865438 2.4784378888 -0.3740485914 0 -1.0241207294 -1.2988295738 1.6395644314 0 -5.722670984 -0.2743540086 -0.187346609 0 -5.9547113345 1.0511364387 0.9598196469 0 -6.5026702389 1.2234931425 -0.7133448713 0 2.2018193736 -3.5460555217 -1.3487893817 0 -0.8468976137 -3.7591288791 1.6744418244 0 0.148278812 2.9641679618 2.5509906829 0 1.765869829 5.5185790838 -0.3196310569 Gaussian 16 8-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/CONF14 #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 CONF140 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 2129.0707913249 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 -0.0460390263 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.382290 0.000000 4.602096 6.691928 0.000000 3.081253 6.772459 2.267331 0.000000 4.480531 8.238206 2.847888 2.854711 0.000000 4.603885 9.061477 3.915184 3.180921 1.363143 0.000000 6.548290 10.280230 4.102098 4.412084 2.193344 2.261759 0.000000 3.206866 6.101142 1.421392 1.416030 2.475728 3.349146 4.315136 0.000000 5.198951 7.470777 1.454667 2.315329 3.583034 4.313827 4.339746 2.350338 0.000000 4.238627 7.102550 2.319494 1.438128 3.843318 4.229885 4.933249 2.278648 1.524974 0.000000 6.297385 7.552029 2.436725 3.656214 4.985496 5.806123 5.570836 3.543437 1.517485 2.573113 0.000000 3.427302 6.811343 2.393921 2.424458 1.452030 2.464010 3.603198 1.538959 3.492309 3.581878 4.782081 0.000000 2.781765 4.562985 2.428664 2.446190 3.825860 4.684031 5.794296 1.538940 3.363291 3.098448 4.121495 2.531391 0.000000 7.265007 8.673254 3.809309 4.501743 6.033646 6.625580 6.292971 4.773345 2.534108 3.155529 1.532802 6.021720 5.407593 0.000000 1.767139 4.011978 3.752452 3.045453 4.577984 5.171978 6.683467 2.592910 4.539529 3.890406 5.341739 3.240721 1.401664 6.491580 0.000000 4.049169 4.015829 2.725901 3.569346 4.752174 5.798566 6.541806 2.535431 3.682580 3.801449 3.946981 3.512610 1.398072 5.330820 2.387940 0.000000 8.497341 9.126349 4.978569 5.905274 7.407246 8.092220 7.622657 6.030547 3.895766 4.563138 2.542511 7.310995 6.445495 1.529485 7.536793 6.084661 0.000000 2.682055 2.719363 4.861306 4.368148 5.903754 6.537431 8.021422 3.875056 5.645417 5.025052 6.201908 4.511697 2.443933 7.340381 1.392685 2.776356 8.202246 0.000000 4.545464 2.729956 4.109186 4.753828 6.040124 7.049029 7.900261 3.836124 4.972795 4.956572 5.033368 4.712203 2.443015 6.322993 2.780684 1.390500 6.873076 2.422026 0.000000 5.748459 9.066469 3.017200 3.705027 1.343925 2.210483 1.326957 3.259379 3.607181 4.313368 4.830155 2.514076 4.658571 5.818403 5.635384 5.314294 7.107068 6.920744 6.656321 0.000000 3.984533 1.761850 4.981492 5.054790 6.509514 7.345388 8.537523 4.339334 5.803992 5.454862 6.051016 5.100465 2.801167 7.247306 2.392028 2.387969 7.887451 1.388570 1.388098 7.340563 0.000000 5.892346 10.208568 4.475288 4.077947 2.094792 1.320675 1.362905 4.277787 4.661417 4.827267 6.068050 3.493176 5.731580 6.728079 6.374025 6.719597 8.170348 7.748821 8.037829 2.099771 8.469363 0.000000 5.797043 8.495637 2.064241 2.769237 3.349298 3.937218 3.560740 2.941888 1.095221 2.163816 2.164820 3.705720 4.216705 2.792323 5.362264 4.638793 4.204627 6.560370 5.974800 3.089521 6.799083 3.990445 0.000000 4.205816 6.390585 2.822971 2.088129 4.723520 5.176400 5.978918 2.714261 2.178679 1.095955 2.677919 4.189220 2.968798 3.214231 3.621203 3.476658 4.402234 4.531788 4.417553 5.259105 4.853601 5.874409 3.057307 0.000000 4.784128 8.035111 3.245047 2.053764 4.277487 4.360201 5.034160 3.196371 2.203965 1.087860 3.152189 4.297211 4.109050 3.252978 4.746673 4.881237 4.715626 5.892426 6.003858 4.690869 6.422260 4.795585 2.413159 1.790725 0.000000 6.969730 7.946013 2.644507 4.368111 5.124712 6.085674 5.501597 3.981153 2.135703 3.488095 1.095122 5.002071 4.589258 2.162667 5.918213 4.227929 2.766332 6.752518 5.311147 4.726369 6.474474 6.223765 2.492201 3.694399 4.087188 0.000000 6.014448 6.621238 2.667616 3.790644 5.438660 6.317166 6.352010 3.558343 2.136785 2.779401 1.095678 4.941760 3.706174 2.169644 4.852238 3.299178 2.796012 5.517054 4.196991 5.472111 5.221362 6.763764 3.057226 2.464751 3.533568 1.764822 0.000000 2.731776 6.697568 3.347971 2.744647 2.066249 2.571301 4.233449 2.182893 4.343632 4.106671 5.665097 1.086009 2.779610 6.847562 2.990584 3.950998 8.167243 4.231229 4.965087 3.330276 5.058939 3.807623 4.591779 4.623623 4.738788 5.988237 5.735215 0.000000 4.082546 6.635617 2.613749 3.341692 2.076795 3.279480 3.975393 2.140998 3.956396 4.329932 5.037028 1.089391 2.743004 6.413824 3.560804 3.356078 7.571666 4.635562 4.476144 2.733606 4.997915 4.140991 4.211451 4.838185 5.151811 5.055860 5.131194 1.770558 0.000000 6.883955 8.516631 4.122452 4.255038 6.212043 6.647407 6.633126 4.799136 2.776431 2.820339 2.161800 6.137646 5.355029 1.095992 6.257090 5.441189 2.158275 7.086678 6.368927 6.200625 7.118273 6.854881 3.137018 2.715439 2.714956 3.066169 2.508713 6.832785 6.670854 0.000000 7.697681 9.573195 4.083535 4.738426 5.901940 6.385072 5.787787 5.089693 2.746590 3.484959 2.158238 6.152977 5.976292 1.096130 7.089048 6.036139 2.161355 8.064226 7.143322 5.520627 8.068607 6.280559 2.553384 3.839343 3.362528 2.515339 3.068541 7.010689 6.585350 1.756299 0.000000 4.915321 4.866181 2.302575 3.801124 4.691677 5.855308 6.214516 2.695801 3.256123 3.796135 3.290287 3.662827 2.136664 4.759266 3.367728 1.080712 5.420250 3.857058 2.136493 4.979783 3.366532 6.600761 4.161235 3.598898 4.873150 3.353330 2.724514 4.349709 3.388996 5.071723 5.427190 0.000000 8.349657 8.417025 5.146475 6.044689 7.773678 8.520615 8.255966 6.095833 4.221848 4.732146 2.802955 7.473822 6.244966 2.176458 7.256077 5.737491 1.094817 7.752570 6.334001 7.606323 7.320618 8.748798 4.766880 4.324763 5.022652 3.118381 2.610680 8.275778 7.690671 2.520512 3.077011 5.144271 0.000000 9.041864 9.497191 5.121123 6.400945 7.532024 8.320954 7.593302 6.334390 4.206634 5.162184 2.804593 7.492610 6.794755 2.176461 7.995000 6.314640 1.094821 8.666725 7.123436 7.064569 8.259513 8.307641 4.406034 5.114094 5.404865 2.580334 3.160498 8.430241 7.622834 3.074694 2.521434 5.504100 1.768264 0.000000 9.246705 10.018100 5.911396 6.615676 8.189295 8.755737 8.256363 6.904322 4.706921 5.215988 3.497120 8.184320 7.369754 2.179929 8.396902 7.089289 1.093804 9.071601 7.860295 7.873902 8.810727 8.757217 4.891046 5.065210 5.165174 3.774458 3.797811 9.011559 8.519442 2.499353 2.505700 6.474009 1.768790 1.769024 0.000000 2.785719 2.861136 5.839142 5.068847 6.616087 7.100512 8.767182 4.744706 6.568769 5.796643 7.178464 5.256075 3.420433 8.242934 2.153162 3.857614 9.122162 1.081264 3.402674 7.725914 2.153706 8.364626 7.453864 5.289377 6.565021 7.781364 6.497218 4.789945 5.442962 7.899010 8.961574 4.938317 8.651620 9.643280 9.945880 0.000000 5.627238 2.880276 4.703167 5.651244 6.830877 7.921525 8.569382 4.688194 5.520025 5.690924 5.312898 5.559501 3.419518 6.578085 3.862644 2.152766 6.902725 3.403732 1.081969 7.301649 2.154379 8.835140 6.521423 5.114970 6.741669 5.448490 4.410708 5.909444 5.200710 6.726889 7.446446 2.466921 6.275594 7.052595 7.906694 4.298837 0.000000 6.203176 8.868728 2.809734 4.137069 2.129682 3.236355 2.152648 3.406214 3.558271 4.564964 4.524651 2.835097 4.650068 5.635068 5.785773 5.025247 6.771636 6.969861 6.341592 1.077404 7.187505 3.156207 3.143451 5.406235 5.090054 4.202405 5.139930 3.802822 2.690185 6.176959 5.396448 4.514240 7.242553 6.590751 7.610582 7.861827 6.852841 0.000000 6.534413 11.118384 5.460073 4.827132 3.135189 2.099325 2.153926 5.220829 5.487586 5.522561 6.881537 4.481752 6.662530 7.376852 7.206544 7.710053 8.834984 8.586976 9.018000 3.141343 9.386543 1.078783 4.747328 6.579618 5.306320 7.084679 7.619157 4.662155 5.176662 7.432265 6.839509 7.622306 9.468570 9.011238 9.325853 9.133281 9.842700 4.169183 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2945538 0.1612266 0.1191486 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= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.48D-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= 1131 1131 1131 1131 1131 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26919266670 -1817.33468217036 -0.065489503664 -1817.33461928232 0.000062888037 -1817.33513914932 -0.000519866996 -1817.33517278961 -0.000033640290 -1817.33517670780 -0.000003918193 -1817.33517712814 -0.000000420337 -1817.33517715923 -0.000000031091 -1817.33517716412 -0.000000004891 -1817.33517716431 -0.000000000192 -1817.33517716453 -0.000000000215 -1817.33517716427 0.000000000255 -1817.33517716 12 1.811021036076e+03 -8.534025870754e+03 2.776638227369e+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. PT38104.800S Wed Sep 8 16:47:56 2021 GINC-DEPAZ11 PAULAPLA 08-Sep-2021 0 Single Point propiconazole_RR CONF140 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3351772 RMSD=6.034e-09 Dipole=-1.7544884,-1.2746615,0.6625516 Quadrupole=8.6530381,-15.4675234,6.8144853,-4.3697938,3.7644732,-4.7662326 PG=C01 [X(C15H17Cl2N3O2)] 0 2.4521933546 -0.8086611524 -1.8006907228 0 0.8268387645 -5.5496239371 0.1615886191 0 -0.8363092559 0.8858176817 0.9367868557 0 0.0983797986 1.0601486835 -1.121551119 0 1.4076543958 2.6379349864 0.8648436522 0 1.9458224035 3.4387473321 -0.0980860419 0 0.7142166948 4.6607202697 1.3529424996 0 0.309097526 0.529497375 0.1742685023 0 -1.8630370344 1.4192884773 0.0551439032 0 -1.3253677179 1.0538820007 -1.324325124 0 -3.2142079817 0.8255109746 0.4080264456 0 1.5353908064 1.1920381725 0.8266794507 0 0.4711393905 -1.0005628873 0.1427122105 0 -4.3431512249 1.386154641 -0.4641256321 0 1.3805821614 -1.6681679637 -0.6890802986 0 -0.3150425678 -1.7892898309 0.9879540087 0 -5.7092799398 0.8151759784 -0.0807186623 0 1.4960139854 -3.0560574442 -0.6923808863 0 -0.2216339974 -3.1764577016 1.0109691257 0 0.6719561502 3.3827237126 1.7075614573 0 0.6871758328 -3.7933181744 0.1622259997 0 1.5053227416 4.6360440504 0.2434148107 0 -1.8691074188 2.5068774139 0.1840683228 0 -1.6601531519 0.0569899711 -1.6329393323 0 -1.5578824197 1.7835160686 -2.0969895822 0 -3.4237466529 1.0367798118 1.4619484709 0 -3.157604621 -0.2631999828 0.2984112205 0 2.4483878302 0.9473760943 0.2918963746 0 1.6127150449 0.8199208187 1.8476214568 0 -4.1369280246 1.1641690747 -1.5174032891 0 -4.3605865438 2.4784378888 -0.3740485914 0 -1.0241207294 -1.2988295738 1.6395644314 0 -5.722670984 -0.2743540086 -0.187346609 0 -5.9547113345 1.0511364387 0.9598196469 0 -6.5026702389 1.2234931425 -0.7133448713 0 2.2018193736 -3.5460555217 -1.3487893817 0 -0.8468976137 -3.7591288791 1.6744418244 0 0.148278812 2.9641679618 2.5509906829 0 1.765869829 5.5185790838 -0.3196310569