Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization triforine_RS CONF14 water EM64L-G16RevC.01 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 110 110 616 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C10H14Cl6N4O2)] C1[X(C10H14Cl6N4O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2886653/Gau-5298.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2886653/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF14/pre chk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF14/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 triforine_RS CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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) 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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8188 1.8104 1.7988 1.8105 1.815 1.7965 1.2318 1.2317 1.4662 1.464 1.4328 1.478 1.4745 1.4484 1.4519 1.3543 1.0123 1.4541 1.3558 1.0124 1.5242 1.1022 1.0933 1.0935 1.0983 1.5265 1.1013 1.0893 1.1004 1.0921 1.5881 1.0915 1.5696 1.0911 1.1012 1.1013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 111.6932 118.247 120.2807 109.0707 110.4042 116.3121 122.5572 119.3229 118.0041 122.201 119.3024 117.8035 110.0908 111.1223 108.9683 109.9211 108.577 108.0959 109.8178 109.2167 112.2858 109.1919 108.2325 108.0357 110.4817 111.3028 110.1248 108.6349 107.9936 108.2075 110.0049 111.7453 110.0945 109.29 107.7203 107.8773 112.2554 118.4415 107.4768 107.5409 106.4281 103.7596 115.5499 114.5528 106.9875 109.5139 105.8078 103.2638 107.9787 108.2474 108.7098 108.5491 112.624 110.608 107.6 109.0515 113.2352 108.2924 108.0254 110.4798 125.1235 122.5535 112.3229 124.9876 122.6032 112.4077 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 57.187 176.9003 -63.2846 -156.7394 -37.0261 82.789 -56.5595 65.0219 -175.1208 158.1448 -80.2738 39.5835 146.2598 -87.4415 29.5669 -70.6482 55.6505 172.6589 59.8078 -62.2135 178.7819 -171.2162 66.7625 -52.2421 -59.2938 61.4876 -178.5077 175.0814 -64.1372 55.8675 -81.5038 149.7819 35.9965 43.4449 -85.2694 160.9452 -115.7952 112.2118 1.5249 60.2113 -71.7817 177.5315 -2.5888 177.5473 -178.6454 1.4908 109.4969 -119.3514 -8.6609 -60.7497 70.4019 -178.9076 5.9886 -174.4461 176.3744 -4.0602 -58.5769 -178.3054 64.3192 64.1535 -55.5749 -172.9503 -177.7901 62.4815 -54.8939 57.5377 -65.4969 177.5491 -64.8215 172.1439 55.1899 178.0344 54.9999 -61.9541 167.6971 -72.6862 48.9762 -63.7725 55.8442 177.5066 48.7327 168.3494 -69.9882 73.4321 -167.5063 -49.2204 -58.2479 60.8137 179.0996 -170.6109 -51.5492 66.7366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 638 A 616 A 1006 638 2953.5554626871 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 616 RedAO= T EigKep= 1.66D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 Berny optimization. local minimum Step number 55 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00233 0.00409 0.00481 0.00543 0.00678 0.00766 0.00819 0.00882 0.01290 0.01370 0.01450 0.01586 0.02140 0.02229 0.02324 0.02878 0.04458 0.04817 0.05192 0.05306 0.05500 0.05577 0.05775 0.05919 0.06088 0.06234 0.06257 0.06382 0.07224 0.07614 0.08130 0.08371 0.08724 0.08741 0.08927 0.09035 0.09083 0.09150 0.09504 0.09884 0.09978 0.10321 0.12520 0.14834 0.14923 0.15721 0.15977 0.16071 0.16440 0.18018 0.19340 0.20072 0.20708 0.21296 0.21506 0.21731 0.22079 0.22305 0.22879 0.23475 0.24306 0.24407 0.24612 0.24949 0.25098 0.25536 0.26044 0.26321 0.27669 0.28507 0.29833 0.30017 0.31286 0.32622 0.33222 0.33307 0.33452 0.33520 0.33575 0.33690 0.33834 0.34298 0.34330 0.34449 0.34587 0.34675 0.34761 0.35568 0.36257 0.36594 0.36999 0.37411 0.38944 0.40958 0.44435 0.45660 0.45912 0.50172 0.52237 0.54316 0.82481 0.90268 -4.17846674e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.43597 3.41368 3.39699 3.41002 3.42040 3.40226 2.32664 2.32543 2.77263 2.76808 2.70856 2.78513 2.77923 2.73572 2.74941 2.54908 1.91240 2.74507 2.55179 1.91270 2.87836 2.08033 2.06270 2.06266 2.07213 2.88064 2.07792 2.05816 2.07637 2.05992 2.99745 2.05841 2.96358 2.05822 2.07578 2.07595 1.95283 2.06335 2.09925 1.92003 1.96186 2.03392 2.15316 2.07957 2.04771 2.15219 2.08592 2.04366 1.92009 1.93591 1.90166 1.92202 1.89179 1.89148 1.92059 1.90733 1.95395 1.90656 1.88771 1.88690 1.92642 1.93725 1.92435 1.89872 1.88852 1.88737 1.91761 1.94757 1.92214 1.90918 1.88028 1.88556 1.95256 2.07015 1.87263 1.87870 1.86348 1.81117 2.01651 1.95421 1.89357 1.92551 1.85047 1.80827 1.88534 1.88885 1.89612 1.89541 1.96966 1.92645 1.89477 1.90457 1.96292 1.88809 1.90624 1.90581 2.18795 2.13158 1.96365 2.18680 2.13297 1.96342 0.99372 3.08718 -1.10610 -2.73544 -0.64197 1.44793 -0.98842 1.13230 -3.05690 2.75433 -1.40814 0.68584 2.56651 -1.51361 0.52826 -1.21312 0.98994 3.03181 1.02970 -1.10113 3.10132 -2.95598 1.19637 -0.88436 -1.02982 1.07681 -3.11535 2.99422 -1.18234 0.90869 -1.75287 2.30624 0.32131 0.48613 -1.73795 2.56031 -2.00620 1.97314 0.03757 1.05367 -1.25018 3.09744 -0.04547 3.09790 -3.10673 0.03664 2.04074 -2.00408 -0.05709 -1.04191 1.19645 -3.13974 0.04211 -3.10055 3.12610 -0.01656 -1.00328 -3.09722 1.13610 1.13577 -0.95816 -3.00803 -3.08096 1.10830 -0.94158 0.99979 -1.14374 3.09391 -1.12972 3.00994 0.96441 3.10688 0.96335 -1.08219 2.94262 -1.25023 0.87418 -1.10257 0.98776 3.11217 0.86850 2.95883 -1.19994 1.11443 -3.06395 -1.00246 -1.15754 0.94726 3.00875 -3.13171 -1.02690 1.03458 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00002 0.00000 0.00004 -0.00001 -0.00004 -0.00006 0.00003 0.00003 0.00008 -0.00001 0.00005 -0.00007 0.00006 -0.00007 0.00003 0.00000 0.00001 -0.00004 0.00006 -0.00001 0.00003 -0.00006 0.00002 0.00004 -0.00007 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00016 0.00016 0.00016 -0.00005 -0.00005 -0.00007 -0.00021 -0.00021 -0.00023 -0.00000 -0.00006 -0.00008 0.00018 0.00012 0.00009 -0.00001 0.00002 0.00001 0.00016 0.00018 0.00017 -0.00003 -0.00005 -0.00006 -0.00020 -0.00023 -0.00023 -0.00046 -0.00034 -0.00034 -0.00031 -0.00019 -0.00020 -0.00035 -0.00025 -0.00029 -0.00002 0.00007 0.00003 0.00004 0.00025 -0.00027 -0.00007 0.00041 0.00029 0.00028 0.00041 0.00030 0.00028 -0.00012 -0.00012 -0.00013 -0.00012 0.00006 0.00005 0.00006 0.00003 0.00003 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00003 0.00009 0.00008 0.00007 0.00006 0.00006 0.00005 0.00008 0.00015 0.00012 -0.00001 0.00006 0.00003 0.00008 0.00016 0.00012 -0.00005 -0.00006 -0.00006 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 3.43599 3.41368 3.39698 3.40998 3.42035 3.40229 2.32665 2.32543 2.77262 2.76807 2.70853 2.78515 2.77922 2.73570 2.74945 2.54908 1.91240 2.74508 2.55182 1.91269 2.87837 2.08034 2.06268 2.06265 2.07214 2.88065 2.07792 2.05817 2.07636 2.05991 2.99748 2.05841 2.96357 2.05822 2.07577 2.07594 1.95286 2.06336 2.09931 1.92003 1.96193 2.03399 2.15320 2.07953 2.04773 2.15221 2.08591 2.04364 1.92010 1.93589 1.90167 1.92200 1.89179 1.89149 1.92056 1.90735 1.95397 1.90657 1.88771 1.88689 1.92639 1.93723 1.92437 1.89873 1.88855 1.88738 1.91759 1.94759 1.92211 1.90918 1.88031 1.88555 1.95251 2.07009 1.87266 1.87872 1.86355 1.81116 2.01656 1.95414 1.89363 1.92544 1.85050 1.80827 1.88535 1.88882 1.89617 1.89540 1.96969 1.92639 1.89480 1.90462 1.96285 1.88808 1.90625 1.90581 2.18796 2.13157 1.96365 2.18681 2.13295 1.96342 0.99371 3.08717 -1.10611 -2.73528 -0.64181 1.44809 -0.98847 1.13224 -3.05697 2.75412 -1.40836 0.68561 2.56651 -1.51367 0.52818 -1.21295 0.99006 3.03191 1.02970 -1.10112 3.10133 -2.95582 1.19655 -0.88418 -1.02985 1.07675 -3.11541 2.99402 -1.18257 0.90846 -1.75333 2.30590 0.32097 0.48582 -1.73814 2.56011 -2.00655 1.97288 0.03728 1.05365 -1.25011 3.09747 -0.04543 3.09814 -3.10700 0.03657 2.04115 -2.00379 -0.05681 -1.04150 1.19675 -3.13946 0.04199 -3.10066 3.12597 -0.01669 -1.00323 -3.09717 1.13616 1.13581 -0.95813 -3.00799 -3.08092 1.10833 -0.94153 0.99984 -1.14370 3.09394 -1.12963 3.01002 0.96448 3.10694 0.96341 -1.08214 2.94270 -1.25008 0.87430 -1.10258 0.98782 3.11221 0.86858 2.95898 -1.19982 1.11438 -3.06400 -1.00253 -1.15754 0.94726 3.00873 -3.13171 -1.02691 1.03457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.001584 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.036671e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8182 1.8064 1.7976 1.8045 1.81 1.8004 1.2312 1.2306 1.4672 1.4648 1.4333 1.4738 1.4707 1.4477 1.4549 1.3489 1.012 1.4526 1.3503 1.0122 1.5232 1.1009 1.0915 1.0915 1.0965 1.5244 1.0996 1.0891 1.0988 1.0901 1.5862 1.0893 1.5683 1.0892 1.0985 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 111.8886 118.2212 120.2783 110.0094 112.4064 116.5351 123.367 119.1507 117.3252 123.3113 119.5144 117.093 110.0129 110.9195 108.9571 110.1235 108.3915 108.3741 110.0414 109.282 111.9532 109.2381 108.1577 108.1113 110.3756 110.9962 110.2573 108.7887 108.2042 108.1386 109.871 111.5878 110.1303 109.3881 107.732 108.0346 111.8733 118.611 107.2938 107.6413 106.7694 103.7724 115.5377 111.9679 108.4935 110.3236 106.0242 103.6064 108.0221 108.2232 108.6394 108.5992 112.8531 110.3775 108.5626 109.124 112.4671 108.1797 109.2196 109.1948 125.3603 122.1308 112.5088 125.2942 122.2099 112.4959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 56.9358 176.8827 -63.375 -156.7289 -36.7821 82.9602 -56.6322 64.8759 -175.1477 157.8113 -80.6807 39.2958 147.0503 -86.7237 30.2671 -69.5067 56.7193 173.7102 58.9976 -63.0903 177.6928 -169.3651 68.5469 -50.67 -59.0043 61.6964 -178.4963 171.5562 -67.7431 52.0641 -100.4321 132.1379 18.4098 27.853 -99.5769 146.6949 -114.9468 113.0524 2.1524 60.3708 -71.63 177.47 -2.6053 177.4964 -178.0025 2.0991 116.926 -114.8253 -3.2709 -59.6971 68.5516 -179.894 2.4128 -177.6482 179.1121 -0.9489 -57.4839 -177.4574 65.0936 65.0749 -54.8986 -172.3476 -176.5258 63.5007 -53.9483 57.2837 -65.5315 177.2681 -64.7279 172.4568 55.2565 178.0109 55.1957 -62.0047 168.5998 -71.6329 50.0871 -63.1728 56.5945 178.3145 49.7611 169.5284 -68.7516 63.8523 -175.5512 -57.437 -66.3223 54.2743 172.3885 -179.4335 -58.8369 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0576970222 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.935750 0.000000 2.931367 2.930085 0.000000 9.485910 7.374810 7.604624 0.000000 10.900606 9.356307 8.770810 2.925670 0.000000 8.972729 7.346535 6.467282 2.937542 2.927223 0.000000 3.573688 5.036598 5.162749 9.329286 10.343726 9.313363 0.000000 9.833898 9.139073 8.371024 5.163939 3.729371 5.164405 8.206457 0.000000 4.115979 3.453894 3.173088 5.768538 6.942694 5.542715 3.846200 5.876577 0.000000 6.861467 5.601743 5.044071 3.403108 4.077285 3.084158 6.438058 3.819042 2.868600 0.000000 3.095756 3.085632 4.059306 7.573959 9.074949 7.826450 2.295887 7.679288 2.395165 5.094451 0.000000 8.906860 7.623938 7.430879 3.149157 3.065728 4.065338 7.697810 2.295715 4.792801 2.455396 6.577513 0.000000 6.308667 5.713279 4.698391 4.843601 5.023714 4.147693 5.528498 3.681005 2.447115 1.477993 4.659810 3.132964 0.000000 4.847053 4.563880 3.280600 5.775004 6.352655 4.914674 4.561648 5.169853 1.466214 2.460773 3.677607 4.529502 1.524217 0.000000 6.360157 4.745464 4.982635 3.410020 4.956443 4.035872 5.926507 4.715039 2.450039 1.474471 4.241039 2.897985 2.404705 2.855107 0.000000 4.908976 3.257998 3.683589 4.637369 6.307661 4.833767 5.027171 5.956881 1.464026 2.465653 3.111537 4.370379 2.857243 2.424884 1.526511 0.000000 2.771870 2.830474 2.787234 7.091332 8.373194 6.845592 2.852995 7.156125 1.432845 4.297058 1.451888 6.169853 3.749199 2.488250 3.771001 2.512352 0.000000 8.295006 6.988719 6.442247 2.825611 2.742447 2.768486 7.607999 2.847922 4.252420 1.448413 6.379466 1.454081 2.403136 3.743761 2.482994 3.802122 5.684009 0.000000 1.818847 1.810424 1.798827 7.690826 9.171528 7.214712 3.845160 8.425901 2.596619 5.176529 2.453520 7.313234 4.833308 3.430659 4.663696 3.182093 1.588069 6.622933 0.000000 9.223468 7.559128 7.109704 1.810549 1.814995 1.796544 8.945535 3.923743 5.349126 2.539882 7.489921 2.470393 3.770717 4.909831 3.325610 4.583930 6.761435 1.569622 7.458905 0.000000 3.485516 4.268271 5.028662 8.658738 9.974222 8.934237 1.231774 8.130717 3.434508 6.058028 1.354336 7.294492 5.404985 4.491677 5.295782 4.344120 2.461411 7.252395 3.460469 8.496021 0.000000 9.573341 8.614036 8.237688 4.398404 3.575254 5.046239 7.946063 1.231674 5.515655 3.445545 7.185299 1.355812 3.629440 5.099252 4.016443 5.383176 6.820938 2.460432 8.104807 3.530411 7.697474 0.000000 6.588595 6.153800 5.418426 5.225167 5.333952 4.987216 5.178936 3.254844 2.734085 2.138582 4.551337 2.924083 1.102243 2.164038 2.686724 3.273264 3.922307 2.732010 5.252811 4.268145 5.085095 3.132013 0.000000 6.956839 6.550195 5.119114 5.225663 4.825290 3.998663 6.252176 3.447544 3.383611 2.104841 5.606201 3.466844 1.093337 2.140195 3.354405 3.840534 4.580829 2.580871 5.551056 3.831894 6.282129 3.744429 1.777349 0.000000 6.626506 5.220241 5.665183 3.886396 5.278662 4.896369 5.604004 4.434058 2.724118 2.136985 4.090768 2.671104 2.682044 3.266611 1.101272 2.148810 3.930399 2.812370 5.078650 3.874010 4.951134 3.597372 2.491838 3.684962 0.000000 7.022367 5.012200 5.559537 2.614843 4.726684 3.816942 6.841479 5.209102 3.376719 2.113232 4.975822 3.105978 3.360448 3.834946 1.089259 2.131669 4.597561 2.729102 5.278395 3.056141 6.099971 4.390883 3.690872 4.192419 1.774519 0.000000 4.703651 5.074935 3.518997 6.782766 7.114383 5.820964 4.069618 5.452271 2.097871 3.402630 3.771488 5.204772 2.148234 1.093534 3.831120 3.365437 2.617194 4.539729 3.637798 5.810954 4.292125 5.540033 2.456558 2.476586 4.049332 4.859371 0.000000 4.902684 4.496531 2.718111 5.807950 6.376214 4.491677 5.327524 5.724608 2.139457 2.720855 4.329905 5.045383 2.139368 1.098257 3.286131 2.741419 2.976864 3.993322 3.420795 4.885512 5.258232 5.724378 3.056209 2.414549 3.966696 4.081948 1.773600 0.000000 4.940184 3.010475 3.204490 4.614266 6.360523 4.426805 5.743355 6.519884 2.132594 2.754137 3.804398 4.920260 3.312414 2.747825 2.156606 1.100402 2.979643 4.082607 3.124525 4.565455 5.105598 6.022963 3.993148 4.112412 3.056350 2.423845 3.745671 2.608333 0.000000 4.847183 2.891684 4.179397 5.031575 7.019414 5.689089 4.940845 6.670305 2.105853 3.391311 2.777740 4.935349 3.821750 3.370812 2.130183 1.092077 2.681278 4.599112 3.259589 5.309017 4.037698 5.956857 4.039333 4.855664 2.412337 2.441665 4.185938 3.753543 1.772379 0.000000 2.755514 3.722839 2.981885 7.805555 8.771580 7.308054 2.369213 7.204361 2.045438 4.738962 2.048353 6.557279 3.866142 2.537293 4.478794 3.396709 1.091511 6.068712 2.130241 7.262637 2.491369 7.031344 3.963705 4.528765 4.571106 5.410611 2.193626 3.070149 3.844457 3.709128 0.000000 8.629344 7.617277 6.672842 3.715450 2.738437 2.922977 7.868249 2.355558 4.681257 2.052297 6.894050 2.041890 2.424578 3.849295 3.362036 4.510168 6.075843 1.091125 7.031869 2.107167 7.676266 2.481276 2.775743 2.127726 3.657115 3.755704 4.466487 4.040521 4.746893 5.408697 6.284815 0.000000 3.646765 2.846798 4.492702 7.233288 9.011716 7.804697 3.171327 7.889917 2.752490 5.164706 1.012280 6.530423 5.008933 4.183643 4.072820 2.974590 2.138275 6.404326 2.850072 7.390157 2.036263 7.254133 4.913720 6.031510 3.901601 4.625273 4.487967 4.786678 3.670871 2.305440 2.968564 7.057855 0.000000 8.900552 7.411023 7.612170 2.918887 3.596421 4.521311 7.678511 3.169637 4.853402 2.826050 6.392964 1.012424 3.666574 4.892382 2.740655 4.237161 6.172604 2.140174 7.303498 2.865690 7.132436 2.035622 3.398802 4.214517 2.335133 2.739402 5.630745 5.454354 4.856062 4.592727 6.686529 2.963670 6.201269 0.000000 4.235520 4.748900 5.963591 9.046536 10.514973 9.627384 2.046855 8.669211 4.258145 6.723331 2.044447 7.729254 6.199396 5.422138 5.797837 4.938636 3.398312 7.844257 4.289548 9.057593 1.101187 8.125420 5.787607 7.132991 5.325867 6.499083 5.302184 6.217372 5.750992 4.425862 3.574404 8.352635 2.251500 7.442136 0.000000 10.061453 9.087792 8.974595 4.908299 4.325663 5.997874 8.157012 2.047332 6.069645 4.279499 7.455153 2.046801 4.462356 5.847059 4.554617 5.915436 7.295688 3.398406 8.654286 4.367968 7.859168 1.101281 3.793371 4.707128 3.914394 4.867908 6.246692 6.573029 6.662532 6.326196 7.530470 3.565054 7.457001 2.252208 8.151465 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387409 0.0831869 0.0760081 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932848 0.000000 2.929444 2.926784 0.000000 9.134894 7.014870 7.055616 0.000000 10.858802 9.274967 8.692874 2.934592 0.000000 8.864839 7.482303 6.314340 2.937075 2.924202 0.000000 3.608777 5.063896 5.182416 9.290305 10.375734 9.137448 0.000000 10.103019 9.216450 8.689306 5.225733 3.709430 5.061536 8.435408 0.000000 4.116450 3.446678 3.178538 5.570644 6.933406 5.464109 3.849837 6.067588 0.000000 6.858947 5.583630 5.062990 3.232135 4.076701 3.087993 6.417359 3.909507 2.858022 0.000000 3.088279 3.098011 4.058504 7.515259 9.087329 7.821291 2.292965 7.795416 2.392695 5.075560 0.000000 8.978002 7.546435 7.471190 3.231502 3.029743 4.054487 7.878215 2.293012 4.875467 2.453381 6.657988 0.000000 6.312619 5.700466 4.694929 4.667391 5.033824 3.831673 5.534852 4.022343 2.450401 1.473825 4.664164 3.341882 0.000000 4.852169 4.543860 3.270711 5.457144 6.326852 4.612462 4.582747 5.521273 1.467215 2.455344 3.680795 4.679524 1.523160 0.000000 6.359062 4.744399 5.014802 3.446625 4.976824 4.277053 5.897160 4.634450 2.446896 1.470706 4.223204 2.803157 2.412157 2.856971 0.000000 4.912492 3.256074 3.721211 4.456027 6.285652 4.996849 5.014840 5.986910 1.464803 2.459232 3.097183 4.311777 2.863642 2.429159 1.524371 0.000000 2.768668 2.829283 2.780842 6.874505 8.360379 6.750461 2.869850 7.374002 1.433306 4.287481 1.454924 6.262983 3.751743 2.489172 3.767478 2.513398 0.000000 8.299557 6.962127 6.448497 2.806887 2.757601 2.749089 7.619986 2.867152 4.258738 1.447682 6.384992 1.452626 2.427861 3.753866 2.482157 3.793936 5.691299 0.000000 1.818239 1.806444 1.797612 7.319962 9.119045 7.160581 3.872934 8.648515 2.597635 5.173865 2.455923 7.346249 4.832106 3.426009 4.670534 3.193630 1.586183 6.621231 0.000000 9.117700 7.492083 6.933642 1.804507 1.809997 1.800400 8.917244 3.908594 5.292242 2.500764 7.492779 2.480327 3.656612 4.759327 3.424443 4.587375 6.697192 1.568258 7.355834 0.000000 3.497667 4.284672 5.033750 8.655701 9.998744 8.860989 1.231206 8.263506 3.429250 6.028658 1.348914 7.418046 5.406561 4.500187 5.259840 4.319095 2.468845 7.254471 3.472296 8.497165 0.000000 9.790320 8.613625 8.445575 4.472950 3.506197 4.977674 8.245059 1.230565 5.698508 3.501107 7.333218 1.350349 3.976060 5.413666 3.913453 5.369573 7.029231 2.467405 8.265309 3.511613 7.897675 0.000000 6.596357 6.162096 5.414713 5.262439 5.397873 4.709904 5.180350 3.564459 2.747754 2.131361 4.570331 3.239004 1.100865 2.164650 2.701550 3.290495 3.934341 2.773472 5.260488 4.241410 5.094917 3.564952 0.000000 6.957831 6.519774 5.096638 4.941933 4.811893 3.445760 6.275151 3.966071 3.382525 2.099722 5.612089 3.713375 1.091533 2.135551 3.356035 3.837941 4.580437 2.602148 5.539384 3.619454 6.294616 4.200467 1.777894 0.000000 6.619381 5.229550 5.687311 4.179315 5.359042 5.100729 5.558301 4.283037 2.721090 2.128605 4.073829 2.670141 2.689928 3.266410 1.099590 2.147680 3.925614 2.833990 5.083651 4.046643 4.908067 3.508122 2.510940 3.692409 0.000000 7.027323 5.018921 5.608170 2.720937 4.727165 4.285600 6.810123 4.992589 3.376168 2.111490 4.957755 2.841733 3.365011 3.837876 1.089134 2.132429 4.597740 2.705017 5.293305 3.226258 6.060278 4.096415 3.701862 4.188994 1.772280 0.000000 4.705808 5.053493 3.484456 6.490730 7.102321 5.405627 4.105636 5.904281 2.098045 3.395585 3.781007 5.427540 2.146396 1.091511 3.830575 3.367511 2.617132 4.558611 3.626010 5.647694 4.315221 5.967768 2.453578 2.478456 4.046972 4.859680 0.000000 4.910154 4.458718 2.711366 5.296600 6.301910 4.147712 5.356974 6.095857 2.134950 2.720562 4.326663 5.133015 2.136200 1.096525 3.287200 2.741321 2.973571 3.988887 3.411454 4.659766 5.265900 5.996793 3.053309 2.401879 3.965154 4.085004 1.771410 0.000000 4.950993 2.994947 3.258482 4.200322 6.285036 4.624553 5.743686 6.572446 2.130090 2.748997 3.790289 4.800224 3.312201 2.748369 2.154771 1.098768 2.980524 4.055505 3.138447 4.498864 5.086821 5.977277 4.001901 4.099015 3.054414 2.427069 3.744269 2.605711 0.000000 4.845412 2.909096 4.219352 4.984476 7.015083 5.953276 4.913083 6.612582 2.105453 3.383472 2.757064 4.845929 3.827701 3.372731 2.126996 1.090062 2.680653 4.592616 3.274137 5.376774 3.999239 5.869040 4.059139 4.853823 2.411667 2.442357 4.185917 3.750533 1.771197 0.000000 2.760654 3.720402 2.962206 7.567972 8.760543 7.082096 2.404379 7.513955 2.041836 4.725758 2.053727 6.709928 3.863262 2.537223 4.469743 3.394934 1.089264 6.077969 2.127233 7.161856 2.512824 7.338698 3.963081 4.528485 4.556551 5.405480 2.193647 3.072699 3.846549 3.703653 0.000000 8.649582 7.629013 6.761716 3.708405 2.833220 2.830485 7.788678 2.387241 4.665449 2.069383 6.837523 2.042028 2.408003 3.868500 3.327671 4.506822 6.060890 1.089163 7.058268 2.109352 7.588496 2.496983 2.662800 2.167536 3.557500 3.733449 4.470903 4.120670 4.789705 5.382220 6.264352 0.000000 3.634609 2.859764 4.494482 7.228609 9.021273 7.909095 3.162516 7.910415 2.747295 5.141467 1.012001 6.550478 5.011595 4.182015 4.051370 2.952534 2.139011 6.401825 2.849909 7.430340 2.024101 7.300597 4.937442 6.032533 3.887968 4.601411 4.493491 4.774077 3.644580 2.277312 2.971188 6.994027 0.000000 8.982600 7.300296 7.605624 3.008957 3.494742 4.547278 7.977834 3.161119 4.977046 2.820197 6.556799 1.012157 3.904896 5.058358 2.668343 4.174639 6.310620 2.140849 7.331252 2.867231 7.372465 2.023080 3.817915 4.452993 2.488625 2.396546 5.890120 5.506300 4.669077 4.512662 6.895679 2.964281 6.297291 0.000000 4.240662 4.761848 5.964400 9.126786 10.546222 9.614921 2.039867 8.720329 4.248570 6.685404 2.039768 7.826758 6.198668 5.426413 5.751530 4.902728 3.401917 7.839358 4.295352 9.093066 1.098455 8.263012 5.800813 7.143656 5.276061 6.444669 5.324037 6.217117 5.718285 4.375000 3.592126 8.242062 2.237247 7.672414 0.000000 10.330143 9.064350 9.190820 4.996721 4.207935 5.935530 8.605339 2.040148 6.301375 4.328755 7.678874 2.040932 4.860904 6.216881 4.433414 5.887733 7.567536 3.400416 8.840376 4.340284 8.178263 1.098544 4.343192 5.206503 3.853815 4.490899 6.771343 6.865817 6.569510 6.212462 7.934908 3.576723 7.548142 2.234602 8.404731 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387576 0.0841961 0.0765572 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= 618 618 618 618 618 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2954.5839245365 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576495153 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 638 A 616 A 616 1006 638 110 110 2952.5880210272 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575203017 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 638 A 616 A 616 1006 638 110 110 2953.8856735920 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575758503 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 638 A 616 A 616 1006 638 110 110 2954.0543878636 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576096329 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 638 A 616 A 616 1006 638 110 110 2954.3777646058 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576109329 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 638 A 616 A 616 1006 638 110 110 2954.5382087323 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576180241 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 638 A 616 A 616 1006 638 110 110 2954.3183077505 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576130214 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 638 A 616 A 616 1006 638 110 110 2954.1411990622 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575728838 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 638 A 616 A 616 1006 638 110 110 2953.7712966529 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573270654 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 638 A 616 A 616 1006 638 110 110 2954.0998564045 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575132264 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 638 A 616 A 616 1006 638 110 110 2954.1171935949 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575478752 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 638 A 616 A 616 1006 638 110 110 2949.5683475271 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0572032835 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 638 A 616 A 616 1006 638 110 110 2954.0943697408 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575381977 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 638 A 616 A 616 1006 638 110 110 2953.7003414348 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0574825072 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 638 A 616 A 616 1006 638 110 110 2954.2061402428 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575021885 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 638 A 616 A 616 1006 638 110 110 2954.4254350388 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575033830 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 638 A 616 A 616 1006 638 110 110 2954.9754297116 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575094626 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 638 A 616 A 616 1006 638 110 110 2956.2270932903 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575221033 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 638 A 616 A 616 1006 638 110 110 2962.2589158288 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576016902 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 638 A 616 A 616 1006 638 110 110 2971.7577160194 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0577986692 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 638 A 616 A 616 1006 638 110 110 2965.4061207056 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573645697 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 638 A 616 A 616 1006 638 110 110 2956.3491882668 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575249041 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 638 A 616 A 616 1006 638 110 110 2938.4630737466 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0561321636 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 638 A 616 A 616 1006 638 110 110 2959.1040007239 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575472413 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 638 A 616 A 616 1006 638 110 110 2956.5730968095 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575274879 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 638 A 616 A 616 1006 638 110 110 2958.6236265777 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575028987 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 638 A 616 A 616 1006 638 110 110 2958.9863532473 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576944661 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 638 A 616 A 616 1006 638 110 110 2956.6983542188 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575373798 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 638 A 616 A 616 1006 638 110 110 2953.7728172885 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0574366030 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 638 A 616 A 616 1006 638 110 110 2961.9663792300 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576110461 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 638 A 616 A 616 1006 638 110 110 2957.6013683792 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575484904 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 638 A 616 A 616 1006 638 110 110 2960.1516451623 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576615227 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 638 A 616 A 616 1006 638 110 110 2968.6086847254 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0578620617 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 638 A 616 A 616 1006 638 110 110 2954.8633092573 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0574225309 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 638 A 616 A 616 1006 638 110 110 2957.1909300928 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575330933 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 638 A 616 A 616 1006 638 110 110 2954.7093420003 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0573492755 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 638 A 616 A 616 1006 638 110 110 2959.9189075728 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576357994 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 638 A 616 A 616 1006 638 110 110 2957.8348394392 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575581116 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 638 A 616 A 616 1006 638 110 110 2963.7497341229 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0577056122 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 638 A 616 A 616 1006 638 110 110 2957.4032593453 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575560998 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 638 A 616 A 616 1006 638 110 110 2957.7523580109 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575582065 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 638 A 616 A 616 1006 638 110 110 2960.8136716381 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576812148 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 638 A 616 A 616 1006 638 110 110 2949.5815029295 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0570247502 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 638 A 616 A 616 1006 638 110 110 2962.1031898432 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0576441246 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 638 A 616 A 616 1006 638 110 110 2958.3849759182 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575721808 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 638 A 616 A 616 1006 638 110 110 2957.5022536656 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575246963 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 638 A 616 A 616 1006 638 110 110 2963.2489877982 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0577445249 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 638 A 616 A 616 1006 638 110 110 2960.1508871465 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575787850 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 638 A 616 A 616 1006 638 110 110 2958.8112126460 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575730057 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 638 A 616 A 616 1006 638 110 110 2958.4910193357 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575599872 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 638 A 616 A 616 1006 638 110 110 2958.3415351588 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575542146 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 638 A 616 A 616 1006 638 110 110 2958.5433528362 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575587485 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 638 A 616 A 616 1006 638 110 110 2958.4802927148 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575553101 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 638 A 616 A 616 1006 638 110 110 2958.4651750580 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575542851 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= 616 RedAO= T EigKep= 1.61D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 619 619 619 619 619 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.40142006255 -3520.56038408400 -0.158964021445 -3520.55901152054 0.001372563464 -3520.56179356091 -0.002782040376 -3520.56183695238 -0.000043391471 -3520.56186524487 -0.000028292492 -3520.56186698859 -0.000001743715 -3520.56186706457 -0.000000075982 -3520.56186707449 -0.000000009923 -3520.56186707539 -0.000000000892 -3520.56186707545 -0.000000000064 -3520.56186707559 -0.000000000139 -3520.56186707532 0.000000000274 -3520.56186707548 -0.000000000167 -3520.56186708 14 3.510862232034e+03 -1.423892728574e+04 4.253996733629e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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. -1.99002352e-01 -4.02329507e-01 3.20938144e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 17 17 17 17 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.000740715 0.000068502 -0.000142084 -0.000065316 -0.000375194 0.000805104 0.000220447 -0.000631919 -0.000834478 0.000008152 -0.000209475 0.000808882 0.000664369 -0.000009613 -0.000025217 -0.000301793 -0.000826705 -0.000500678 -0.000180496 0.000396891 -0.002464687 0.000165370 -0.000308682 -0.002751645 0.000086261 0.000592532 -0.000145471 -0.000084104 -0.002102929 -0.000978017 0.001878152 -0.004185959 0.000850970 -0.000874567 -0.004263538 0.002181884 0.000422343 -0.000010492 0.001616811 -0.000255493 -0.001004181 0.001203100 0.000259933 0.001055820 -0.001042927 -0.000217571 0.000314457 -0.001408147 0.000824242 0.001325021 0.002606271 -0.001392758 0.002362942 0.001620484 -0.000153617 0.000374694 -0.000370597 0.000326609 0.000164005 -0.000234629 -0.001366938 0.002786061 -0.001532871 0.001014837 0.002487364 -0.002021632 -0.000182368 0.001097516 0.000014512 0.000551585 0.000225130 -0.001008073 -0.000253232 0.000811930 0.000676588 0.000744397 -0.000691844 0.000747885 -0.000537168 0.000628469 -0.000778376 0.000325011 -0.000783251 -0.000709989 0.000254927 -0.000983043 -0.000004352 -0.000740109 -0.000101426 0.000883611 -0.000896311 0.001355241 -0.000600963 0.000869116 0.001175856 -0.000772862 0.000420089 -0.000717079 0.000209093 -0.000438911 -0.000767291 0.000338143 -0.000247039 0.000048435 0.001980481 -0.000107333 0.000701756 0.001783875 0.004263538 0.001170809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3520.56241628332 -3520.56241887316 -0.000002589844 -3520.56241889431 -0.000000021146 -3520.56241890576 -0.000000011455 -3520.56241890784 -0.000000002078 -3520.56241890865 -0.000000000807 -3520.56241890842 0.000000000226 -3520.56241890855 -0.000000000124 -3520.56241890872 -0.000000000168 -3520.56241890836 0.000000000358 -3520.56241891 10 3.510941056535e+03 -1.424877517397e+04 4.258854597938e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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) PT531825.199S Mon Nov 22 19:29:24 2021 -1.54801628e-01 -2.55300233e-01 3.26671550e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -3520.5624189 2.313E-9 8.449E-6 -21.4659088,-6.3760301,27.8419389,1.3312779,-3.2796322,12.9248923 C01[X(C10H14Cl6N4O2)] 0.0184339 0.6818037 -3.2086408 0.000004525 -0.000005504 0.000011313 0.000004862 -0.000000761 0.000008463 0.000004511 -0.000012455 0.000007765 0.000008187 -0.000000279 0.000009236 0.000015263 0.000007848 -0.000000857 0.000001931 0.000005128 0.000010733 0.000008093 -0.000008854 0.000008772 -0.000003340 0.000001816 -0.000008135 0.000005589 0.000009599 -0.000011348 -0.000021810 0.000006393 -0.000012932 -0.000000362 -0.000021528 -0.000016059 -0.000005939 0.000021427 -0.000019647 0.000009721 -0.000002926 0.000013024 0.000007290 -0.000006101 -0.000000814 0.000009359 0.000005096 -0.000003321 -0.000003006 -0.000004014 0.000008142 -0.000009168 -0.000009407 0.000021191 0.000014349 0.000002556 0.000005052 0.000001410 -0.000003417 -0.000002144 -0.000006736 0.000007824 -0.000019750 -0.000024658 -0.000012673 -0.000008860 -0.000009917 0.000000361 -0.000003593 -0.000003598 -0.000003090 -0.000005811 0.000000319 -0.000000260 -0.000005585 -0.000002080 0.000003894 0.000000966 -0.000000359 0.000003804 -0.000002748 -0.000004914 -0.000006889 0.000001536 -0.000000112 -0.000003245 0.000006260 0.000002841 -0.000000475 0.000003035 0.000006683 0.000002628 0.000005025 -0.000004929 -0.000004095 0.000005753 -0.000005502 0.000005853 -0.000003282 -0.000002748 0.000004264 0.000005423 0.000002549 0.000007861 0.000001259 0.000006719 0.000000222 0.000000424 -0.000005024 0.000009400 -0.000008485 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization triforine_RS CONF14 water EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triforine_RS CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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/triforine_RS/water/CONF14/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 1 2 3 4 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 18 18 21 22 19 19 19 20 20 20 21 22 14 16 17 13 15 18 17 21 33 18 22 34 14 23 24 27 28 16 25 26 29 30 19 31 20 32 35 36 1.8182 1.8064 1.7976 1.8045 1.81 1.8004 1.2312 1.2306 1.4672 1.4648 1.4333 1.4738 1.4707 1.4477 1.4549 1.3489 1.012 1.4526 1.3503 1.0122 1.5232 1.1009 1.0915 1.0915 1.0965 1.5244 1.0996 1.0891 1.0988 1.0901 1.5862 1.0893 1.5683 1.0892 1.0985 1.0985 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 16 13 13 15 17 17 21 18 18 22 10 10 10 14 14 23 9 9 9 13 13 27 10 10 10 16 16 25 9 9 9 15 15 29 9 9 9 11 11 19 10 10 10 12 12 20 1 1 1 2 2 3 4 4 4 5 5 6 7 7 11 8 8 12 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 16 17 17 15 18 18 21 33 33 22 34 34 14 23 24 23 24 24 13 27 28 27 28 28 16 25 26 25 26 26 15 29 30 29 30 30 11 19 31 19 31 31 12 20 32 20 32 32 2 3 17 3 17 17 5 6 18 6 18 18 11 35 35 12 36 36 111.8886 118.2212 120.2783 110.0094 112.4064 116.5351 123.367 119.1507 117.3252 123.3113 119.5144 117.093 110.0129 110.9195 108.9571 110.1235 108.3915 108.3741 110.0414 109.282 111.9532 109.2381 108.1577 108.1113 110.3756 110.9962 110.2573 108.7887 108.2042 108.1386 109.871 111.5878 110.1303 109.3881 107.732 108.0346 111.8733 118.611 107.2938 107.6413 106.7694 103.7724 115.5377 111.9679 108.4935 110.3236 106.0242 103.6064 108.0221 108.2232 108.6394 108.5992 112.8531 110.3775 108.5626 109.124 112.4671 108.1797 109.2196 109.1948 125.3603 122.1308 112.5088 125.2942 122.2099 112.4959 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 16 16 17 17 17 14 14 14 17 17 17 14 14 14 16 16 16 15 15 15 18 18 18 13 13 13 18 18 18 13 13 13 15 15 15 21 21 21 33 33 33 17 17 33 33 22 22 22 34 34 34 18 18 34 34 10 10 10 23 23 23 24 24 24 10 10 10 25 25 25 26 26 26 9 9 9 11 11 11 31 31 31 10 10 10 12 12 12 32 32 32 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 13 13 13 13 13 13 15 15 15 15 15 15 18 18 18 18 18 18 17 17 17 17 17 17 21 21 21 21 18 18 18 18 18 18 22 22 22 22 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 13 27 28 13 27 28 15 29 30 15 29 30 11 19 31 11 19 31 14 23 24 14 23 24 16 25 26 16 25 26 12 20 32 12 20 32 9 19 31 9 19 31 7 35 7 35 10 20 32 10 20 32 8 36 8 36 9 27 28 9 27 28 9 27 28 9 29 30 9 29 30 9 29 30 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 56.9358 176.8827 -63.375 -156.7289 -36.7821 82.9602 -56.6322 64.8759 -175.1477 157.8113 -80.6807 39.2958 147.0503 -86.7237 30.2671 -69.5067 56.7193 173.7102 58.9976 -63.0903 177.6928 -169.3651 68.5469 -50.67 -59.0043 61.6964 -178.4963 171.5562 -67.7431 52.0641 -100.4321 132.1379 18.4098 27.853 -99.5769 146.6949 -114.9468 113.0524 2.1524 60.3708 -71.63 177.47 -2.6053 177.4964 -178.0025 2.0991 116.926 -114.8253 -3.2709 -59.6971 68.5516 -179.894 2.4128 -177.6482 179.1121 -0.9489 -57.4839 -177.4574 65.0936 65.0749 -54.8986 -172.3476 -176.5258 63.5007 -53.9483 57.2837 -65.5315 177.2681 -64.7279 172.4568 55.2565 178.0109 55.1957 -62.0047 168.5998 -71.6329 50.0871 -63.1728 56.5945 178.3145 49.7611 169.5284 -68.7516 63.8523 -175.5512 -57.437 -66.3223 54.2743 172.3885 -179.4335 -58.8369 59.2773 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00278 0.00370 0.00421 0.00465 0.00485 0.00636 0.00697 0.00765 0.00855 0.00963 0.01333 0.01551 0.01691 0.01789 0.01855 0.02554 0.04100 0.04395 0.04509 0.04550 0.05313 0.05338 0.05522 0.05633 0.05756 0.05828 0.06243 0.06343 0.06586 0.07203 0.07501 0.07571 0.07776 0.07887 0.08210 0.08517 0.08590 0.08737 0.08751 0.08865 0.09277 0.10023 0.12092 0.12769 0.12905 0.14429 0.14548 0.15122 0.15452 0.15886 0.16335 0.16570 0.16819 0.17075 0.18339 0.18640 0.18728 0.19184 0.19491 0.19870 0.21296 0.22227 0.22648 0.22755 0.25504 0.25639 0.25942 0.26683 0.26795 0.26908 0.27499 0.28008 0.28551 0.28715 0.29542 0.30257 0.30754 0.32034 0.32437 0.32911 0.33096 0.33112 0.33280 0.33917 0.34116 0.34185 0.34376 0.34445 0.35032 0.35664 0.36509 0.36554 0.37384 0.40012 0.44564 0.45034 0.45167 0.46438 0.46572 0.49720 0.74952 0.75322 Angle between quadratic step and forces= 71.88 degrees. 1 2 0.00040370 0.00000010 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.43597 3.41368 3.39699 3.41002 3.42040 3.40226 2.32664 2.32543 2.77263 2.76808 2.70856 2.78513 2.77923 2.73572 2.74941 2.54908 1.91240 2.74507 2.55179 1.91270 2.87836 2.08033 2.06270 2.06266 2.07213 2.88064 2.07792 2.05816 2.07637 2.05992 2.99745 2.05841 2.96358 2.05822 2.07578 2.07595 1.95283 2.06335 2.09925 1.92003 1.96186 2.03392 2.15316 2.07957 2.04771 2.15219 2.08592 2.04366 1.92009 1.93591 1.90166 1.92202 1.89179 1.89148 1.92059 1.90733 1.95395 1.90656 1.88771 1.88690 1.92642 1.93725 1.92435 1.89872 1.88852 1.88737 1.91761 1.94757 1.92214 1.90918 1.88028 1.88556 1.95256 2.07015 1.87263 1.87870 1.86348 1.81117 2.01651 1.95421 1.89357 1.92551 1.85047 1.80827 1.88534 1.88885 1.89612 1.89541 1.96966 1.92645 1.89477 1.90457 1.96292 1.88809 1.90624 1.90581 2.18795 2.13158 1.96365 2.18680 2.13297 1.96342 0.99372 3.08718 -1.10610 -2.73544 -0.64197 1.44793 -0.98842 1.13230 -3.05690 2.75433 -1.40814 0.68584 2.56651 -1.51361 0.52826 -1.21312 0.98994 3.03181 1.02970 -1.10113 3.10132 -2.95598 1.19637 -0.88436 -1.02982 1.07681 -3.11535 2.99422 -1.18234 0.90869 -1.75287 2.30624 0.32131 0.48613 -1.73795 2.56031 -2.00620 1.97314 0.03757 1.05367 -1.25018 3.09744 -0.04547 3.09790 -3.10673 0.03664 2.04074 -2.00408 -0.05709 -1.04191 1.19645 -3.13974 0.04211 -3.10055 3.12610 -0.01656 -1.00328 -3.09722 1.13610 1.13577 -0.95816 -3.00803 -3.08096 1.10830 -0.94158 0.99979 -1.14374 3.09391 -1.12972 3.00994 0.96441 3.10688 0.96335 -1.08219 2.94262 -1.25023 0.87418 -1.10257 0.98776 3.11217 0.86850 2.95883 -1.19994 1.11443 -3.06395 -1.00246 -1.15754 0.94726 3.00875 -3.13171 -1.02690 1.03458 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 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 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00008 -0.00008 0.00009 0.00002 -0.00000 -0.00002 -0.00003 -0.00006 0.00004 -0.00000 -0.00007 0.00005 -0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00006 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 0.00003 0.00011 0.00001 0.00009 0.00008 0.00006 -0.00006 0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00004 -0.00008 0.00003 0.00004 0.00007 -0.00001 0.00005 -0.00007 0.00008 -0.00009 0.00002 0.00001 0.00000 -0.00005 0.00008 0.00002 0.00002 -0.00009 0.00006 0.00003 -0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00007 -0.00009 -0.00009 0.00026 0.00024 0.00024 -0.00002 -0.00003 -0.00006 -0.00032 -0.00034 -0.00036 0.00000 -0.00004 -0.00008 0.00033 0.00028 0.00024 -0.00002 -0.00002 -0.00002 0.00017 0.00017 0.00017 -0.00003 -0.00003 -0.00003 -0.00023 -0.00023 -0.00024 -0.00048 -0.00034 -0.00036 -0.00032 -0.00018 -0.00019 -0.00080 -0.00070 -0.00074 -0.00011 -0.00001 -0.00005 0.00028 0.00044 -0.00039 -0.00023 0.00051 0.00038 0.00036 0.00029 0.00016 0.00014 -0.00027 -0.00026 -0.00006 -0.00004 0.00010 0.00008 0.00012 0.00008 0.00007 0.00010 0.00010 0.00009 0.00012 0.00005 0.00005 0.00007 0.00008 0.00008 0.00011 0.00006 0.00006 0.00008 0.00019 0.00027 0.00025 0.00011 0.00019 0.00017 0.00021 0.00028 0.00026 -0.00007 -0.00003 -0.00006 -0.00001 0.00003 -0.00000 -0.00000 0.00004 0.00000 0.00002 -0.00003 0.00002 -0.00008 -0.00008 0.00009 0.00002 -0.00000 -0.00002 -0.00003 -0.00006 0.00004 -0.00000 -0.00007 0.00005 -0.00001 -0.00000 0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00006 -0.00000 0.00003 0.00000 0.00000 0.00000 0.00004 0.00003 0.00011 0.00001 0.00009 0.00008 0.00006 -0.00006 0.00005 0.00002 -0.00002 0.00000 0.00002 -0.00003 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00003 0.00001 -0.00003 0.00000 -0.00002 -0.00004 -0.00003 0.00002 0.00003 0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00002 0.00003 -0.00002 -0.00004 -0.00008 0.00003 0.00004 0.00007 -0.00001 0.00005 -0.00007 0.00008 -0.00009 0.00002 0.00001 0.00000 -0.00005 0.00008 0.00002 0.00002 -0.00009 0.00006 0.00003 -0.00005 -0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00007 -0.00009 -0.00009 0.00026 0.00024 0.00024 -0.00002 -0.00003 -0.00006 -0.00032 -0.00034 -0.00036 0.00000 -0.00004 -0.00008 0.00033 0.00028 0.00024 -0.00002 -0.00002 -0.00002 0.00017 0.00017 0.00017 -0.00003 -0.00003 -0.00003 -0.00023 -0.00023 -0.00024 -0.00048 -0.00034 -0.00036 -0.00032 -0.00018 -0.00019 -0.00080 -0.00070 -0.00074 -0.00011 -0.00001 -0.00005 0.00028 0.00044 -0.00039 -0.00023 0.00051 0.00038 0.00036 0.00029 0.00016 0.00014 -0.00027 -0.00026 -0.00006 -0.00004 0.00010 0.00008 0.00012 0.00008 0.00007 0.00010 0.00010 0.00009 0.00012 0.00005 0.00005 0.00007 0.00008 0.00008 0.00011 0.00006 0.00006 0.00008 0.00019 0.00027 0.00025 0.00011 0.00019 0.00017 0.00021 0.00028 0.00026 -0.00007 -0.00003 -0.00006 -0.00001 0.00003 -0.00000 -0.00000 0.00004 0.00000 3.43599 3.41365 3.39701 3.40995 3.42032 3.40235 2.32666 2.32543 2.77261 2.76805 2.70850 2.78517 2.77923 2.73566 2.74946 2.54907 1.91240 2.74509 2.55182 1.91269 2.87836 2.08034 2.06269 2.06266 2.07214 2.88064 2.07792 2.05817 2.07637 2.05992 2.99751 2.05841 2.96361 2.05822 2.07578 2.07595 1.95286 2.06338 2.09937 1.92003 1.96195 2.03400 2.15322 2.07951 2.04776 2.15221 2.08590 2.04366 1.92011 1.93588 1.90165 1.92202 1.89178 1.89150 1.92059 1.90736 1.95396 1.90653 1.88771 1.88688 1.92638 1.93722 1.92437 1.89875 1.88854 1.88737 1.91762 1.94758 1.92214 1.90916 1.88031 1.88554 1.95252 2.07007 1.87266 1.87874 1.86355 1.81116 2.01657 1.95414 1.89365 1.92542 1.85049 1.80828 1.88534 1.88880 1.89620 1.89543 1.96968 1.92636 1.89483 1.90460 1.96287 1.88807 1.90625 1.90579 2.18796 2.13157 1.96365 2.18681 2.13296 1.96341 0.99365 3.08709 -1.10619 -2.73518 -0.64173 1.44817 -0.98843 1.13227 -3.05696 2.75401 -1.40848 0.68548 2.56651 -1.51366 0.52818 -1.21279 0.99022 3.03206 1.02968 -1.10115 3.10130 -2.95581 1.19654 -0.88419 -1.02985 1.07678 -3.11538 2.99399 -1.18257 0.90845 -1.75335 2.30590 0.32095 0.48581 -1.73812 2.56011 -2.00700 1.97244 0.03682 1.05356 -1.25019 3.09738 -0.04519 3.09833 -3.10712 0.03640 2.04126 -2.00370 -0.05673 -1.04162 1.19661 -3.13960 0.04184 -3.10080 3.12604 -0.01661 -1.00318 -3.09713 1.13622 1.13585 -0.95809 -3.00793 -3.08086 1.10838 -0.94146 0.99984 -1.14369 3.09398 -1.12963 3.01002 0.96451 3.10693 0.96340 -1.08211 2.94281 -1.24996 0.87443 -1.10246 0.98795 3.11235 0.86870 2.95911 -1.19968 1.11436 -3.06397 -1.00252 -1.15755 0.94730 3.00874 -3.13171 -1.02686 1.03459 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000005 0.002076 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.437900e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 638 A 616 A 616 1006 638 110 110 2958.4651750580 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575542851 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.932848 0.000000 2.929444 2.926784 0.000000 9.134894 7.014870 7.055616 0.000000 10.858802 9.274967 8.692874 2.934592 0.000000 8.864839 7.482303 6.314340 2.937075 2.924202 0.000000 3.608777 5.063896 5.182416 9.290305 10.375734 9.137448 0.000000 10.103019 9.216450 8.689306 5.225733 3.709430 5.061536 8.435408 0.000000 4.116450 3.446678 3.178538 5.570644 6.933406 5.464109 3.849837 6.067588 0.000000 6.858947 5.583630 5.062990 3.232135 4.076701 3.087993 6.417359 3.909507 2.858022 0.000000 3.088279 3.098011 4.058504 7.515259 9.087329 7.821291 2.292965 7.795416 2.392695 5.075560 0.000000 8.978002 7.546435 7.471190 3.231502 3.029743 4.054487 7.878215 2.293012 4.875467 2.453381 6.657988 0.000000 6.312619 5.700466 4.694929 4.667391 5.033824 3.831673 5.534852 4.022343 2.450401 1.473825 4.664164 3.341882 0.000000 4.852169 4.543860 3.270711 5.457144 6.326852 4.612462 4.582747 5.521273 1.467215 2.455344 3.680795 4.679524 1.523160 0.000000 6.359062 4.744399 5.014802 3.446625 4.976824 4.277053 5.897160 4.634450 2.446896 1.470706 4.223204 2.803157 2.412157 2.856971 0.000000 4.912492 3.256074 3.721211 4.456027 6.285652 4.996849 5.014840 5.986910 1.464803 2.459232 3.097183 4.311777 2.863642 2.429159 1.524371 0.000000 2.768668 2.829283 2.780842 6.874505 8.360379 6.750461 2.869850 7.374002 1.433306 4.287481 1.454924 6.262983 3.751743 2.489172 3.767478 2.513398 0.000000 8.299557 6.962127 6.448497 2.806887 2.757601 2.749089 7.619986 2.867152 4.258738 1.447682 6.384992 1.452626 2.427861 3.753866 2.482157 3.793936 5.691299 0.000000 1.818239 1.806444 1.797612 7.319962 9.119045 7.160581 3.872934 8.648515 2.597635 5.173865 2.455923 7.346249 4.832106 3.426009 4.670534 3.193630 1.586183 6.621231 0.000000 9.117700 7.492083 6.933642 1.804507 1.809997 1.800400 8.917244 3.908594 5.292242 2.500764 7.492779 2.480327 3.656612 4.759327 3.424443 4.587375 6.697192 1.568258 7.355834 0.000000 3.497667 4.284672 5.033750 8.655701 9.998744 8.860989 1.231206 8.263506 3.429250 6.028658 1.348914 7.418046 5.406561 4.500187 5.259840 4.319095 2.468845 7.254471 3.472296 8.497165 0.000000 9.790320 8.613625 8.445575 4.472950 3.506197 4.977674 8.245059 1.230565 5.698508 3.501107 7.333218 1.350349 3.976060 5.413666 3.913453 5.369573 7.029231 2.467405 8.265309 3.511613 7.897675 0.000000 6.596357 6.162096 5.414713 5.262439 5.397873 4.709904 5.180350 3.564459 2.747754 2.131361 4.570331 3.239004 1.100865 2.164650 2.701550 3.290495 3.934341 2.773472 5.260488 4.241410 5.094917 3.564952 0.000000 6.957831 6.519774 5.096638 4.941933 4.811893 3.445760 6.275151 3.966071 3.382525 2.099722 5.612089 3.713375 1.091533 2.135551 3.356035 3.837941 4.580437 2.602148 5.539384 3.619454 6.294616 4.200467 1.777894 0.000000 6.619381 5.229550 5.687311 4.179315 5.359042 5.100729 5.558301 4.283037 2.721090 2.128605 4.073829 2.670141 2.689928 3.266410 1.099590 2.147680 3.925614 2.833990 5.083651 4.046643 4.908067 3.508122 2.510940 3.692409 0.000000 7.027323 5.018921 5.608170 2.720937 4.727165 4.285600 6.810123 4.992589 3.376168 2.111490 4.957755 2.841733 3.365011 3.837876 1.089134 2.132429 4.597740 2.705017 5.293305 3.226258 6.060278 4.096415 3.701862 4.188994 1.772280 0.000000 4.705808 5.053493 3.484456 6.490730 7.102321 5.405627 4.105636 5.904281 2.098045 3.395585 3.781007 5.427540 2.146396 1.091511 3.830575 3.367511 2.617132 4.558611 3.626010 5.647694 4.315221 5.967768 2.453578 2.478456 4.046972 4.859680 0.000000 4.910154 4.458718 2.711366 5.296600 6.301910 4.147712 5.356974 6.095857 2.134950 2.720562 4.326663 5.133015 2.136200 1.096525 3.287200 2.741321 2.973571 3.988887 3.411454 4.659766 5.265900 5.996793 3.053309 2.401879 3.965154 4.085004 1.771410 0.000000 4.950993 2.994947 3.258482 4.200322 6.285036 4.624553 5.743686 6.572446 2.130090 2.748997 3.790289 4.800224 3.312201 2.748369 2.154771 1.098768 2.980524 4.055505 3.138447 4.498864 5.086821 5.977277 4.001901 4.099015 3.054414 2.427069 3.744269 2.605711 0.000000 4.845412 2.909096 4.219352 4.984476 7.015083 5.953276 4.913083 6.612582 2.105453 3.383472 2.757064 4.845929 3.827701 3.372731 2.126996 1.090062 2.680653 4.592616 3.274137 5.376774 3.999239 5.869040 4.059139 4.853823 2.411667 2.442357 4.185917 3.750533 1.771197 0.000000 2.760654 3.720402 2.962206 7.567972 8.760543 7.082096 2.404379 7.513955 2.041836 4.725758 2.053727 6.709928 3.863262 2.537223 4.469743 3.394934 1.089264 6.077969 2.127233 7.161856 2.512824 7.338698 3.963081 4.528485 4.556551 5.405480 2.193647 3.072699 3.846549 3.703653 0.000000 8.649582 7.629013 6.761716 3.708405 2.833220 2.830485 7.788678 2.387241 4.665449 2.069383 6.837523 2.042028 2.408003 3.868500 3.327671 4.506822 6.060890 1.089163 7.058268 2.109352 7.588496 2.496983 2.662800 2.167536 3.557500 3.733449 4.470903 4.120670 4.789705 5.382220 6.264352 0.000000 3.634609 2.859764 4.494482 7.228609 9.021273 7.909095 3.162516 7.910415 2.747295 5.141467 1.012001 6.550478 5.011595 4.182015 4.051370 2.952534 2.139011 6.401825 2.849909 7.430340 2.024101 7.300597 4.937442 6.032533 3.887968 4.601411 4.493491 4.774077 3.644580 2.277312 2.971188 6.994027 0.000000 8.982600 7.300296 7.605624 3.008957 3.494742 4.547278 7.977834 3.161119 4.977046 2.820197 6.556799 1.012157 3.904896 5.058358 2.668343 4.174639 6.310620 2.140849 7.331252 2.867231 7.372465 2.023080 3.817915 4.452993 2.488625 2.396546 5.890120 5.506300 4.669077 4.512662 6.895679 2.964281 6.297291 0.000000 4.240662 4.761848 5.964400 9.126786 10.546222 9.614921 2.039867 8.720329 4.248570 6.685404 2.039768 7.826758 6.198668 5.426413 5.751530 4.902728 3.401917 7.839358 4.295352 9.093066 1.098455 8.263012 5.800813 7.143656 5.276061 6.444669 5.324037 6.217117 5.718285 4.375000 3.592126 8.242062 2.237247 7.672414 0.000000 10.330143 9.064350 9.190820 4.996721 4.207935 5.935530 8.605339 2.040148 6.301375 4.328755 7.678874 2.040932 4.860904 6.216881 4.433414 5.887733 7.567536 3.400416 8.840376 4.340284 8.178263 1.098544 4.343192 5.206503 3.853815 4.490899 6.771343 6.865817 6.569510 6.212462 7.934908 3.576723 7.548142 2.234602 8.404731 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387576 0.0841961 0.0765572 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= 616 RedAO= T EigKep= 1.61D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 619 619 619 619 619 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56241890872 -3520.56241891 1 3.510941056423e+03 -1.424877517401e+04 4.258854598085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 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= 760000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 5.57D-14 1.00D-09 XBig12= 1.92D+02 2.45D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 5.57D-14 1.00D-09 XBig12= 3.31D+01 5.49D-01. 108 vectors produced by pass 2 Test12= 5.57D-14 1.00D-09 XBig12= 3.53D-01 5.73D-02. 108 vectors produced by pass 3 Test12= 5.57D-14 1.00D-09 XBig12= 2.54D-03 4.34D-03. 108 vectors produced by pass 4 Test12= 5.57D-14 1.00D-09 XBig12= 8.94D-06 2.57D-04. 108 vectors produced by pass 5 Test12= 5.57D-14 1.00D-09 XBig12= 2.27D-08 1.39D-05. 56 vectors produced by pass 6 Test12= 5.57D-14 1.00D-09 XBig12= 3.64D-11 3.83D-07. 3 vectors produced by pass 7 Test12= 5.57D-14 1.00D-09 XBig12= 5.40D-14 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 707 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 323.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.090 2.177 317.605 1.150 -5.847 319.469 340.528 1.974 329.918 0.710 -10.831 359.420 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT104984.800S Mon Nov 22 21:20:18 2021 -1.54801641e-01 -2.55300242e-01 3.26671553e+00 3.33090330e+02 2.17704029e+00 3.17605001e+02 1.14999164e+00 -5.84729877e+00 3.19469429e+02 -7.7897 -0.0005 0.0019 0.0024 2.3607 11.7589 21.0975 27.1361 36.2876 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2988 25.4479 35.9292 44.3158 49.2945 57.7551 78.0572 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AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF14/opt #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 triforine_RS CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 638 A 616 A 616 1006 638 110 110 2958.4651750580 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575542851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.932848 0.000000 2.929444 2.926784 0.000000 9.134894 7.014870 7.055616 0.000000 10.858802 9.274967 8.692874 2.934592 0.000000 8.864839 7.482303 6.314340 2.937075 2.924202 0.000000 3.608777 5.063896 5.182416 9.290305 10.375734 9.137448 0.000000 10.103019 9.216450 8.689306 5.225733 3.709430 5.061536 8.435408 0.000000 4.116450 3.446678 3.178538 5.570644 6.933406 5.464109 3.849837 6.067588 0.000000 6.858947 5.583630 5.062990 3.232135 4.076701 3.087993 6.417359 3.909507 2.858022 0.000000 3.088279 3.098011 4.058504 7.515259 9.087329 7.821291 2.292965 7.795416 2.392695 5.075560 0.000000 8.978002 7.546435 7.471190 3.231502 3.029743 4.054487 7.878215 2.293012 4.875467 2.453381 6.657988 0.000000 6.312619 5.700466 4.694929 4.667391 5.033824 3.831673 5.534852 4.022343 2.450401 1.473825 4.664164 3.341882 0.000000 4.852169 4.543860 3.270711 5.457144 6.326852 4.612462 4.582747 5.521273 1.467215 2.455344 3.680795 4.679524 1.523160 0.000000 6.359062 4.744399 5.014802 3.446625 4.976824 4.277053 5.897160 4.634450 2.446896 1.470706 4.223204 2.803157 2.412157 2.856971 0.000000 4.912492 3.256074 3.721211 4.456027 6.285652 4.996849 5.014840 5.986910 1.464803 2.459232 3.097183 4.311777 2.863642 2.429159 1.524371 0.000000 2.768668 2.829283 2.780842 6.874505 8.360379 6.750461 2.869850 7.374002 1.433306 4.287481 1.454924 6.262983 3.751743 2.489172 3.767478 2.513398 0.000000 8.299557 6.962127 6.448497 2.806887 2.757601 2.749089 7.619986 2.867152 4.258738 1.447682 6.384992 1.452626 2.427861 3.753866 2.482157 3.793936 5.691299 0.000000 1.818239 1.806444 1.797612 7.319962 9.119045 7.160581 3.872934 8.648515 2.597635 5.173865 2.455923 7.346249 4.832106 3.426009 4.670534 3.193630 1.586183 6.621231 0.000000 9.117700 7.492083 6.933642 1.804507 1.809997 1.800400 8.917244 3.908594 5.292242 2.500764 7.492779 2.480327 3.656612 4.759327 3.424443 4.587375 6.697192 1.568258 7.355834 0.000000 3.497667 4.284672 5.033750 8.655701 9.998744 8.860989 1.231206 8.263506 3.429250 6.028658 1.348914 7.418046 5.406561 4.500187 5.259840 4.319095 2.468845 7.254471 3.472296 8.497165 0.000000 9.790320 8.613625 8.445575 4.472950 3.506197 4.977674 8.245059 1.230565 5.698508 3.501107 7.333218 1.350349 3.976060 5.413666 3.913453 5.369573 7.029231 2.467405 8.265309 3.511613 7.897675 0.000000 6.596357 6.162096 5.414713 5.262439 5.397873 4.709904 5.180350 3.564459 2.747754 2.131361 4.570331 3.239004 1.100865 2.164650 2.701550 3.290495 3.934341 2.773472 5.260488 4.241410 5.094917 3.564952 0.000000 6.957831 6.519774 5.096638 4.941933 4.811893 3.445760 6.275151 3.966071 3.382525 2.099722 5.612089 3.713375 1.091533 2.135551 3.356035 3.837941 4.580437 2.602148 5.539384 3.619454 6.294616 4.200467 1.777894 0.000000 6.619381 5.229550 5.687311 4.179315 5.359042 5.100729 5.558301 4.283037 2.721090 2.128605 4.073829 2.670141 2.689928 3.266410 1.099590 2.147680 3.925614 2.833990 5.083651 4.046643 4.908067 3.508122 2.510940 3.692409 0.000000 7.027323 5.018921 5.608170 2.720937 4.727165 4.285600 6.810123 4.992589 3.376168 2.111490 4.957755 2.841733 3.365011 3.837876 1.089134 2.132429 4.597740 2.705017 5.293305 3.226258 6.060278 4.096415 3.701862 4.188994 1.772280 0.000000 4.705808 5.053493 3.484456 6.490730 7.102321 5.405627 4.105636 5.904281 2.098045 3.395585 3.781007 5.427540 2.146396 1.091511 3.830575 3.367511 2.617132 4.558611 3.626010 5.647694 4.315221 5.967768 2.453578 2.478456 4.046972 4.859680 0.000000 4.910154 4.458718 2.711366 5.296600 6.301910 4.147712 5.356974 6.095857 2.134950 2.720562 4.326663 5.133015 2.136200 1.096525 3.287200 2.741321 2.973571 3.988887 3.411454 4.659766 5.265900 5.996793 3.053309 2.401879 3.965154 4.085004 1.771410 0.000000 4.950993 2.994947 3.258482 4.200322 6.285036 4.624553 5.743686 6.572446 2.130090 2.748997 3.790289 4.800224 3.312201 2.748369 2.154771 1.098768 2.980524 4.055505 3.138447 4.498864 5.086821 5.977277 4.001901 4.099015 3.054414 2.427069 3.744269 2.605711 0.000000 4.845412 2.909096 4.219352 4.984476 7.015083 5.953276 4.913083 6.612582 2.105453 3.383472 2.757064 4.845929 3.827701 3.372731 2.126996 1.090062 2.680653 4.592616 3.274137 5.376774 3.999239 5.869040 4.059139 4.853823 2.411667 2.442357 4.185917 3.750533 1.771197 0.000000 2.760654 3.720402 2.962206 7.567972 8.760543 7.082096 2.404379 7.513955 2.041836 4.725758 2.053727 6.709928 3.863262 2.537223 4.469743 3.394934 1.089264 6.077969 2.127233 7.161856 2.512824 7.338698 3.963081 4.528485 4.556551 5.405480 2.193647 3.072699 3.846549 3.703653 0.000000 8.649582 7.629013 6.761716 3.708405 2.833220 2.830485 7.788678 2.387241 4.665449 2.069383 6.837523 2.042028 2.408003 3.868500 3.327671 4.506822 6.060890 1.089163 7.058268 2.109352 7.588496 2.496983 2.662800 2.167536 3.557500 3.733449 4.470903 4.120670 4.789705 5.382220 6.264352 0.000000 3.634609 2.859764 4.494482 7.228609 9.021273 7.909095 3.162516 7.910415 2.747295 5.141467 1.012001 6.550478 5.011595 4.182015 4.051370 2.952534 2.139011 6.401825 2.849909 7.430340 2.024101 7.300597 4.937442 6.032533 3.887968 4.601411 4.493491 4.774077 3.644580 2.277312 2.971188 6.994027 0.000000 8.982600 7.300296 7.605624 3.008957 3.494742 4.547278 7.977834 3.161119 4.977046 2.820197 6.556799 1.012157 3.904896 5.058358 2.668343 4.174639 6.310620 2.140849 7.331252 2.867231 7.372465 2.023080 3.817915 4.452993 2.488625 2.396546 5.890120 5.506300 4.669077 4.512662 6.895679 2.964281 6.297291 0.000000 4.240662 4.761848 5.964400 9.126786 10.546222 9.614921 2.039867 8.720329 4.248570 6.685404 2.039768 7.826758 6.198668 5.426413 5.751530 4.902728 3.401917 7.839358 4.295352 9.093066 1.098455 8.263012 5.800813 7.143656 5.276061 6.444669 5.324037 6.217117 5.718285 4.375000 3.592126 8.242062 2.237247 7.672414 0.000000 10.330143 9.064350 9.190820 4.996721 4.207935 5.935530 8.605339 2.040148 6.301375 4.328755 7.678874 2.040932 4.860904 6.216881 4.433414 5.887733 7.567536 3.400416 8.840376 4.340284 8.178263 1.098544 4.343192 5.206503 3.853815 4.490899 6.771343 6.865817 6.569510 6.212462 7.934908 3.576723 7.548142 2.234602 8.404731 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387576 0.0841961 0.0765572 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= 616 RedAO= T EigKep= 1.61D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 619 619 619 619 619 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56241890855 -3520.56241891 1 3.510941056506e+03 -1.424877517389e+04 4.258854597881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 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. PT1140.200S Mon Nov 22 21:21:38 2021 GINC-BRAOJOS PAULAPLA 22-Nov-2021 0 Wavefunction triforine_RS CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5624189 RMSD=3.996e-09 Dipole=0.0184339,0.6818037,-3.2086408 Quadrupole=-21.4659088,-6.37603,27.8419388,1.3312779,-3.2796322,12.9248922 PG=C01 [X(C10H14Cl6N4O2)] 0 5.31002043 0.5328469835 0.8790938957 0 3.5635603414 1.7489895903 -1.1389422946 0 2.8159633725 1.8385405817 1.6893333082 0 -3.4345841375 1.5260775694 -1.5686936966 0 -5.4910986519 0.020351002 -0.1142640816 0 -3.4833306812 1.5444762843 1.3679188772 0 4.4289133199 -2.9500758752 0.5382534892 0 -3.9902656584 -3.356459094 0.2090412249 0 1.4087211348 -0.587644207 0.1938743337 0 -1.4412136315 -0.3942383519 0.1003054501 0 3.4723586144 -1.3252046441 -0.7665400301 0 -3.1690302015 -1.6596911394 -1.0965061384 0 -0.7669713877 -1.1507281347 1.1704835603 0 0.6164583548 -0.5680681892 1.4286436451 0 -0.6421587174 -0.4467372184 -1.1332790439 0 0.7451197409 0.1372914666 -0.892288712 0 2.837631932 -0.5732066562 0.3051059416 0 -2.8418716546 -0.7394510164 -0.0212166281 0 3.5769308123 0.8259351248 0.4138068427 0 -3.7553343165 0.5330856278 -0.0965073678 0 4.1872677354 -2.4504276383 -0.560758765 0 -3.6914869881 -2.8874102576 -0.8886907426 0 -0.6859502639 -2.2166008513 0.9073186489 0 -1.3528304882 -1.066328286 2.0875936622 0 -0.5338776862 -1.4816113314 -1.4888205011 0 -1.1236329723 0.1332412229 -1.9194213081 0 1.1215362222 -1.1646612015 2.1904638538 0 0.491483269 0.4488031974 1.8194395819 0 0.655651327 1.2090873145 -0.6674752944 0 1.3144536434 0.0325894622 -1.8159403084 0 3.0949907973 -1.0755547574 1.2367225746 0 -3.1584122414 -1.2279784257 0.8993364978 0 3.3216054855 -1.0394776167 -1.7255912241 0 -2.9565515997 -1.4049600531 -2.0527630618 0 4.549072677 -2.8959539114 -1.4973522208 0 -3.831164973 -3.4483936947 -1.822814618 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF14/opt #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 triforine_RS CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 638 A 616 A 616 1006 638 110 110 2958.4651750580 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575542851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.932848 0.000000 2.929444 2.926784 0.000000 9.134894 7.014870 7.055616 0.000000 10.858802 9.274967 8.692874 2.934592 0.000000 8.864839 7.482303 6.314340 2.937075 2.924202 0.000000 3.608777 5.063896 5.182416 9.290305 10.375734 9.137448 0.000000 10.103019 9.216450 8.689306 5.225733 3.709430 5.061536 8.435408 0.000000 4.116450 3.446678 3.178538 5.570644 6.933406 5.464109 3.849837 6.067588 0.000000 6.858947 5.583630 5.062990 3.232135 4.076701 3.087993 6.417359 3.909507 2.858022 0.000000 3.088279 3.098011 4.058504 7.515259 9.087329 7.821291 2.292965 7.795416 2.392695 5.075560 0.000000 8.978002 7.546435 7.471190 3.231502 3.029743 4.054487 7.878215 2.293012 4.875467 2.453381 6.657988 0.000000 6.312619 5.700466 4.694929 4.667391 5.033824 3.831673 5.534852 4.022343 2.450401 1.473825 4.664164 3.341882 0.000000 4.852169 4.543860 3.270711 5.457144 6.326852 4.612462 4.582747 5.521273 1.467215 2.455344 3.680795 4.679524 1.523160 0.000000 6.359062 4.744399 5.014802 3.446625 4.976824 4.277053 5.897160 4.634450 2.446896 1.470706 4.223204 2.803157 2.412157 2.856971 0.000000 4.912492 3.256074 3.721211 4.456027 6.285652 4.996849 5.014840 5.986910 1.464803 2.459232 3.097183 4.311777 2.863642 2.429159 1.524371 0.000000 2.768668 2.829283 2.780842 6.874505 8.360379 6.750461 2.869850 7.374002 1.433306 4.287481 1.454924 6.262983 3.751743 2.489172 3.767478 2.513398 0.000000 8.299557 6.962127 6.448497 2.806887 2.757601 2.749089 7.619986 2.867152 4.258738 1.447682 6.384992 1.452626 2.427861 3.753866 2.482157 3.793936 5.691299 0.000000 1.818239 1.806444 1.797612 7.319962 9.119045 7.160581 3.872934 8.648515 2.597635 5.173865 2.455923 7.346249 4.832106 3.426009 4.670534 3.193630 1.586183 6.621231 0.000000 9.117700 7.492083 6.933642 1.804507 1.809997 1.800400 8.917244 3.908594 5.292242 2.500764 7.492779 2.480327 3.656612 4.759327 3.424443 4.587375 6.697192 1.568258 7.355834 0.000000 3.497667 4.284672 5.033750 8.655701 9.998744 8.860989 1.231206 8.263506 3.429250 6.028658 1.348914 7.418046 5.406561 4.500187 5.259840 4.319095 2.468845 7.254471 3.472296 8.497165 0.000000 9.790320 8.613625 8.445575 4.472950 3.506197 4.977674 8.245059 1.230565 5.698508 3.501107 7.333218 1.350349 3.976060 5.413666 3.913453 5.369573 7.029231 2.467405 8.265309 3.511613 7.897675 0.000000 6.596357 6.162096 5.414713 5.262439 5.397873 4.709904 5.180350 3.564459 2.747754 2.131361 4.570331 3.239004 1.100865 2.164650 2.701550 3.290495 3.934341 2.773472 5.260488 4.241410 5.094917 3.564952 0.000000 6.957831 6.519774 5.096638 4.941933 4.811893 3.445760 6.275151 3.966071 3.382525 2.099722 5.612089 3.713375 1.091533 2.135551 3.356035 3.837941 4.580437 2.602148 5.539384 3.619454 6.294616 4.200467 1.777894 0.000000 6.619381 5.229550 5.687311 4.179315 5.359042 5.100729 5.558301 4.283037 2.721090 2.128605 4.073829 2.670141 2.689928 3.266410 1.099590 2.147680 3.925614 2.833990 5.083651 4.046643 4.908067 3.508122 2.510940 3.692409 0.000000 7.027323 5.018921 5.608170 2.720937 4.727165 4.285600 6.810123 4.992589 3.376168 2.111490 4.957755 2.841733 3.365011 3.837876 1.089134 2.132429 4.597740 2.705017 5.293305 3.226258 6.060278 4.096415 3.701862 4.188994 1.772280 0.000000 4.705808 5.053493 3.484456 6.490730 7.102321 5.405627 4.105636 5.904281 2.098045 3.395585 3.781007 5.427540 2.146396 1.091511 3.830575 3.367511 2.617132 4.558611 3.626010 5.647694 4.315221 5.967768 2.453578 2.478456 4.046972 4.859680 0.000000 4.910154 4.458718 2.711366 5.296600 6.301910 4.147712 5.356974 6.095857 2.134950 2.720562 4.326663 5.133015 2.136200 1.096525 3.287200 2.741321 2.973571 3.988887 3.411454 4.659766 5.265900 5.996793 3.053309 2.401879 3.965154 4.085004 1.771410 0.000000 4.950993 2.994947 3.258482 4.200322 6.285036 4.624553 5.743686 6.572446 2.130090 2.748997 3.790289 4.800224 3.312201 2.748369 2.154771 1.098768 2.980524 4.055505 3.138447 4.498864 5.086821 5.977277 4.001901 4.099015 3.054414 2.427069 3.744269 2.605711 0.000000 4.845412 2.909096 4.219352 4.984476 7.015083 5.953276 4.913083 6.612582 2.105453 3.383472 2.757064 4.845929 3.827701 3.372731 2.126996 1.090062 2.680653 4.592616 3.274137 5.376774 3.999239 5.869040 4.059139 4.853823 2.411667 2.442357 4.185917 3.750533 1.771197 0.000000 2.760654 3.720402 2.962206 7.567972 8.760543 7.082096 2.404379 7.513955 2.041836 4.725758 2.053727 6.709928 3.863262 2.537223 4.469743 3.394934 1.089264 6.077969 2.127233 7.161856 2.512824 7.338698 3.963081 4.528485 4.556551 5.405480 2.193647 3.072699 3.846549 3.703653 0.000000 8.649582 7.629013 6.761716 3.708405 2.833220 2.830485 7.788678 2.387241 4.665449 2.069383 6.837523 2.042028 2.408003 3.868500 3.327671 4.506822 6.060890 1.089163 7.058268 2.109352 7.588496 2.496983 2.662800 2.167536 3.557500 3.733449 4.470903 4.120670 4.789705 5.382220 6.264352 0.000000 3.634609 2.859764 4.494482 7.228609 9.021273 7.909095 3.162516 7.910415 2.747295 5.141467 1.012001 6.550478 5.011595 4.182015 4.051370 2.952534 2.139011 6.401825 2.849909 7.430340 2.024101 7.300597 4.937442 6.032533 3.887968 4.601411 4.493491 4.774077 3.644580 2.277312 2.971188 6.994027 0.000000 8.982600 7.300296 7.605624 3.008957 3.494742 4.547278 7.977834 3.161119 4.977046 2.820197 6.556799 1.012157 3.904896 5.058358 2.668343 4.174639 6.310620 2.140849 7.331252 2.867231 7.372465 2.023080 3.817915 4.452993 2.488625 2.396546 5.890120 5.506300 4.669077 4.512662 6.895679 2.964281 6.297291 0.000000 4.240662 4.761848 5.964400 9.126786 10.546222 9.614921 2.039867 8.720329 4.248570 6.685404 2.039768 7.826758 6.198668 5.426413 5.751530 4.902728 3.401917 7.839358 4.295352 9.093066 1.098455 8.263012 5.800813 7.143656 5.276061 6.444669 5.324037 6.217117 5.718285 4.375000 3.592126 8.242062 2.237247 7.672414 0.000000 10.330143 9.064350 9.190820 4.996721 4.207935 5.935530 8.605339 2.040148 6.301375 4.328755 7.678874 2.040932 4.860904 6.216881 4.433414 5.887733 7.567536 3.400416 8.840376 4.340284 8.178263 1.098544 4.343192 5.206503 3.853815 4.490899 6.771343 6.865817 6.569510 6.212462 7.934908 3.576723 7.548142 2.234602 8.404731 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387576 0.0841961 0.0765572 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= 616 RedAO= T EigKep= 1.61D-06 NBF= 616 NBsUse= 616 1.00D-06 EigRej= -1.00D+00 NBFU= 616 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= 619 619 619 619 619 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56241890855 -3520.56241891 1 3.510941056506e+03 -1.424877517389e+04 4.258854597881e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679670680 LenY= 3679262998 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.1410 299.40 0.0305 0.000 109 111 0.16172 110 111 0.67489 -3520.41023917 2 Singlet-A 4.2820 289.55 0.0123 0.000 109 112 -0.36999 110 112 0.58665 3 Singlet-A 4.5574 272.05 0.0088 0.000 109 111 0.14982 109 112 0.57143 110 112 0.37932 4 Singlet-A 4.6473 266.79 0.0029 0.000 109 111 0.66287 109 112 -0.17064 110 111 -0.17164 5 Singlet-A 4.9440 250.78 0.0284 0.000 109 113 0.18678 110 113 0.67207 6 Singlet-A 5.1111 242.58 0.0108 0.000 109 115 0.17485 110 115 0.65730 110 116 -0.14259 7 Singlet-A 5.1202 242.15 0.0069 0.000 109 114 -0.41524 110 114 0.55122 8 Singlet-A 5.2806 234.79 0.0029 0.000 109 115 -0.17069 109 116 -0.38905 110 115 0.11749 110 116 0.54106 9 Singlet-A 5.4274 228.44 0.0046 0.000 109 113 -0.12772 109 114 0.53958 110 114 0.42432 10 Singlet-A 5.4946 225.65 0.0007 0.000 109 113 0.65479 109 114 0.14865 110 113 -0.19284 PT47587.200S Mon Nov 22 22:11:51 2021 GINC-BRAOJOS PAULAPLA 22-Nov-2021 0 Electronic spectrum triforine_RS CONF14 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.5624189 RMSD=2.346e-09 PG=C01 [X(C10H14Cl6N4O2)] 0 5.31002043 0.5328469835 0.8790938957 0 3.5635603414 1.7489895903 -1.1389422946 0 2.8159633725 1.8385405817 1.6893333082 0 -3.4345841375 1.5260775694 -1.5686936966 0 -5.4910986519 0.020351002 -0.1142640816 0 -3.4833306812 1.5444762843 1.3679188772 0 4.4289133199 -2.9500758752 0.5382534892 0 -3.9902656584 -3.356459094 0.2090412249 0 1.4087211348 -0.587644207 0.1938743337 0 -1.4412136315 -0.3942383519 0.1003054501 0 3.4723586144 -1.3252046441 -0.7665400301 0 -3.1690302015 -1.6596911394 -1.0965061384 0 -0.7669713877 -1.1507281347 1.1704835603 0 0.6164583548 -0.5680681892 1.4286436451 0 -0.6421587174 -0.4467372184 -1.1332790439 0 0.7451197409 0.1372914666 -0.892288712 0 2.837631932 -0.5732066562 0.3051059416 0 -2.8418716546 -0.7394510164 -0.0212166281 0 3.5769308123 0.8259351248 0.4138068427 0 -3.7553343165 0.5330856278 -0.0965073678 0 4.1872677354 -2.4504276383 -0.560758765 0 -3.6914869881 -2.8874102576 -0.8886907426 0 -0.6859502639 -2.2166008513 0.9073186489 0 -1.3528304882 -1.066328286 2.0875936622 0 -0.5338776862 -1.4816113314 -1.4888205011 0 -1.1236329723 0.1332412229 -1.9194213081 0 1.1215362222 -1.1646612015 2.1904638538 0 0.491483269 0.4488031974 1.8194395819 0 0.655651327 1.2090873145 -0.6674752944 0 1.3144536434 0.0325894622 -1.8159403084 0 3.0949907973 -1.0755547574 1.2367225746 0 -3.1584122414 -1.2279784257 0.8993364978 0 3.3216054855 -1.0394776167 -1.7255912241 0 -2.9565515997 -1.4049600531 -2.0527630618 0 4.549072677 -2.8959539114 -1.4973522208 0 -3.831164973 -3.4483936947 -1.822814618 Gaussian 16 22-Nov-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C10H14Cl6N4O2)] 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triforine_RS/water/CONF14/opt #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 triforine_RS CONF14 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 35 35 35 35 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 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 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 3 3 3 3 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 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 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 1164 A 1032 A 1032 1532 1164 110 110 2958.4651750580 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0575542851 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.932848 0.000000 2.929444 2.926784 0.000000 9.134894 7.014870 7.055616 0.000000 10.858802 9.274967 8.692874 2.934592 0.000000 8.864839 7.482303 6.314340 2.937075 2.924202 0.000000 3.608777 5.063896 5.182416 9.290305 10.375734 9.137448 0.000000 10.103019 9.216450 8.689306 5.225733 3.709430 5.061536 8.435408 0.000000 4.116450 3.446678 3.178538 5.570644 6.933406 5.464109 3.849837 6.067588 0.000000 6.858947 5.583630 5.062990 3.232135 4.076701 3.087993 6.417359 3.909507 2.858022 0.000000 3.088279 3.098011 4.058504 7.515259 9.087329 7.821291 2.292965 7.795416 2.392695 5.075560 0.000000 8.978002 7.546435 7.471190 3.231502 3.029743 4.054487 7.878215 2.293012 4.875467 2.453381 6.657988 0.000000 6.312619 5.700466 4.694929 4.667391 5.033824 3.831673 5.534852 4.022343 2.450401 1.473825 4.664164 3.341882 0.000000 4.852169 4.543860 3.270711 5.457144 6.326852 4.612462 4.582747 5.521273 1.467215 2.455344 3.680795 4.679524 1.523160 0.000000 6.359062 4.744399 5.014802 3.446625 4.976824 4.277053 5.897160 4.634450 2.446896 1.470706 4.223204 2.803157 2.412157 2.856971 0.000000 4.912492 3.256074 3.721211 4.456027 6.285652 4.996849 5.014840 5.986910 1.464803 2.459232 3.097183 4.311777 2.863642 2.429159 1.524371 0.000000 2.768668 2.829283 2.780842 6.874505 8.360379 6.750461 2.869850 7.374002 1.433306 4.287481 1.454924 6.262983 3.751743 2.489172 3.767478 2.513398 0.000000 8.299557 6.962127 6.448497 2.806887 2.757601 2.749089 7.619986 2.867152 4.258738 1.447682 6.384992 1.452626 2.427861 3.753866 2.482157 3.793936 5.691299 0.000000 1.818239 1.806444 1.797612 7.319962 9.119045 7.160581 3.872934 8.648515 2.597635 5.173865 2.455923 7.346249 4.832106 3.426009 4.670534 3.193630 1.586183 6.621231 0.000000 9.117700 7.492083 6.933642 1.804507 1.809997 1.800400 8.917244 3.908594 5.292242 2.500764 7.492779 2.480327 3.656612 4.759327 3.424443 4.587375 6.697192 1.568258 7.355834 0.000000 3.497667 4.284672 5.033750 8.655701 9.998744 8.860989 1.231206 8.263506 3.429250 6.028658 1.348914 7.418046 5.406561 4.500187 5.259840 4.319095 2.468845 7.254471 3.472296 8.497165 0.000000 9.790320 8.613625 8.445575 4.472950 3.506197 4.977674 8.245059 1.230565 5.698508 3.501107 7.333218 1.350349 3.976060 5.413666 3.913453 5.369573 7.029231 2.467405 8.265309 3.511613 7.897675 0.000000 6.596357 6.162096 5.414713 5.262439 5.397873 4.709904 5.180350 3.564459 2.747754 2.131361 4.570331 3.239004 1.100865 2.164650 2.701550 3.290495 3.934341 2.773472 5.260488 4.241410 5.094917 3.564952 0.000000 6.957831 6.519774 5.096638 4.941933 4.811893 3.445760 6.275151 3.966071 3.382525 2.099722 5.612089 3.713375 1.091533 2.135551 3.356035 3.837941 4.580437 2.602148 5.539384 3.619454 6.294616 4.200467 1.777894 0.000000 6.619381 5.229550 5.687311 4.179315 5.359042 5.100729 5.558301 4.283037 2.721090 2.128605 4.073829 2.670141 2.689928 3.266410 1.099590 2.147680 3.925614 2.833990 5.083651 4.046643 4.908067 3.508122 2.510940 3.692409 0.000000 7.027323 5.018921 5.608170 2.720937 4.727165 4.285600 6.810123 4.992589 3.376168 2.111490 4.957755 2.841733 3.365011 3.837876 1.089134 2.132429 4.597740 2.705017 5.293305 3.226258 6.060278 4.096415 3.701862 4.188994 1.772280 0.000000 4.705808 5.053493 3.484456 6.490730 7.102321 5.405627 4.105636 5.904281 2.098045 3.395585 3.781007 5.427540 2.146396 1.091511 3.830575 3.367511 2.617132 4.558611 3.626010 5.647694 4.315221 5.967768 2.453578 2.478456 4.046972 4.859680 0.000000 4.910154 4.458718 2.711366 5.296600 6.301910 4.147712 5.356974 6.095857 2.134950 2.720562 4.326663 5.133015 2.136200 1.096525 3.287200 2.741321 2.973571 3.988887 3.411454 4.659766 5.265900 5.996793 3.053309 2.401879 3.965154 4.085004 1.771410 0.000000 4.950993 2.994947 3.258482 4.200322 6.285036 4.624553 5.743686 6.572446 2.130090 2.748997 3.790289 4.800224 3.312201 2.748369 2.154771 1.098768 2.980524 4.055505 3.138447 4.498864 5.086821 5.977277 4.001901 4.099015 3.054414 2.427069 3.744269 2.605711 0.000000 4.845412 2.909096 4.219352 4.984476 7.015083 5.953276 4.913083 6.612582 2.105453 3.383472 2.757064 4.845929 3.827701 3.372731 2.126996 1.090062 2.680653 4.592616 3.274137 5.376774 3.999239 5.869040 4.059139 4.853823 2.411667 2.442357 4.185917 3.750533 1.771197 0.000000 2.760654 3.720402 2.962206 7.567972 8.760543 7.082096 2.404379 7.513955 2.041836 4.725758 2.053727 6.709928 3.863262 2.537223 4.469743 3.394934 1.089264 6.077969 2.127233 7.161856 2.512824 7.338698 3.963081 4.528485 4.556551 5.405480 2.193647 3.072699 3.846549 3.703653 0.000000 8.649582 7.629013 6.761716 3.708405 2.833220 2.830485 7.788678 2.387241 4.665449 2.069383 6.837523 2.042028 2.408003 3.868500 3.327671 4.506822 6.060890 1.089163 7.058268 2.109352 7.588496 2.496983 2.662800 2.167536 3.557500 3.733449 4.470903 4.120670 4.789705 5.382220 6.264352 0.000000 3.634609 2.859764 4.494482 7.228609 9.021273 7.909095 3.162516 7.910415 2.747295 5.141467 1.012001 6.550478 5.011595 4.182015 4.051370 2.952534 2.139011 6.401825 2.849909 7.430340 2.024101 7.300597 4.937442 6.032533 3.887968 4.601411 4.493491 4.774077 3.644580 2.277312 2.971188 6.994027 0.000000 8.982600 7.300296 7.605624 3.008957 3.494742 4.547278 7.977834 3.161119 4.977046 2.820197 6.556799 1.012157 3.904896 5.058358 2.668343 4.174639 6.310620 2.140849 7.331252 2.867231 7.372465 2.023080 3.817915 4.452993 2.488625 2.396546 5.890120 5.506300 4.669077 4.512662 6.895679 2.964281 6.297291 0.000000 4.240662 4.761848 5.964400 9.126786 10.546222 9.614921 2.039867 8.720329 4.248570 6.685404 2.039768 7.826758 6.198668 5.426413 5.751530 4.902728 3.401917 7.839358 4.295352 9.093066 1.098455 8.263012 5.800813 7.143656 5.276061 6.444669 5.324037 6.217117 5.718285 4.375000 3.592126 8.242062 2.237247 7.672414 0.000000 10.330143 9.064350 9.190820 4.996721 4.207935 5.935530 8.605339 2.040148 6.301375 4.328755 7.678874 2.040932 4.860904 6.216881 4.433414 5.887733 7.567536 3.400416 8.840376 4.340284 8.178263 1.098544 4.343192 5.206503 3.853815 4.490899 6.771343 6.865817 6.569510 6.212462 7.934908 3.576723 7.548142 2.234602 8.404731 0.000000 C10H14Cl6N4O2 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 0 420.8506 AuxInfo=1/0/N:13,14,15,16,22,21,18,17,20,19,4,5,6,1,2,3,12,11,10,9,8,7/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12,13,14,15,16)(17,18)(19,20)(21,22)/CRV:5.3,6.3,21.1,22.1/rA:36ClClClClClClO1O1NNNNCCCCCCCCC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;;;;s10;s9s13;s10;s9s15;s9s11;s10s12;s1s2s3s17;s4s5s6s18;s7s11;s8s12;s13;s13;s15;s15;s14;s14;s16;s16;s17;s18;s11;s12;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3387576 0.0841961 0.0765572 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= 1032 RedAO= T EigKep= 1.11D-06 NBF= 1032 NBsUse= 1031 1.00D-06 EigRej= 9.89D-07 NBFU= 1031 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= 1127 1127 1127 1127 1127 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -3520.56613696562 -3520.63659436172 -0.070457396107 -3520.63430431123 0.002290050496 -3520.63771415202 -0.003409840793 -3520.63777026120 -0.000056109176 -3520.63777369879 -0.000003437597 -3520.63777514453 -0.000001445735 -3520.63777518124 -0.000000036709 -3520.63777518708 -0.000000005846 -3520.63777518809 -0.000000001006 -3520.63777518799 0.000000000095 -3520.63777519 11 3.510666563619e+03 -1.424918234482e+04 4.259460905424e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3677762908 LenY= 3676406848 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. PT40110.400S Mon Nov 22 22:54:26 2021 GINC-BRAOJOS PAULAPLA 22-Nov-2021 0 Single Point triforine_RS CONF14water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3520.6377752 RMSD=8.726e-09 Dipole=0.024991,0.7515285,-3.1835003 Quadrupole=-21.0755352,-6.3072259,27.382761,1.336526,-3.1966342,12.7237498 PG=C01 [X(C10H14Cl6N4O2)] 0 5.31002043 0.5328469835 0.8790938957 0 3.5635603414 1.7489895903 -1.1389422946 0 2.8159633725 1.8385405817 1.6893333082 0 -3.4345841375 1.5260775694 -1.5686936966 0 -5.4910986519 0.020351002 -0.1142640816 0 -3.4833306812 1.5444762843 1.3679188772 0 4.4289133199 -2.9500758752 0.5382534892 0 -3.9902656584 -3.356459094 0.2090412249 0 1.4087211348 -0.587644207 0.1938743337 0 -1.4412136315 -0.3942383519 0.1003054501 0 3.4723586144 -1.3252046441 -0.7665400301 0 -3.1690302015 -1.6596911394 -1.0965061384 0 -0.7669713877 -1.1507281347 1.1704835603 0 0.6164583548 -0.5680681892 1.4286436451 0 -0.6421587174 -0.4467372184 -1.1332790439 0 0.7451197409 0.1372914666 -0.892288712 0 2.837631932 -0.5732066562 0.3051059416 0 -2.8418716546 -0.7394510164 -0.0212166281 0 3.5769308123 0.8259351248 0.4138068427 0 -3.7553343165 0.5330856278 -0.0965073678 0 4.1872677354 -2.4504276383 -0.560758765 0 -3.6914869881 -2.8874102576 -0.8886907426 0 -0.6859502639 -2.2166008513 0.9073186489 0 -1.3528304882 -1.066328286 2.0875936622 0 -0.5338776862 -1.4816113314 -1.4888205011 0 -1.1236329723 0.1332412229 -1.9194213081 0 1.1215362222 -1.1646612015 2.1904638538 0 0.491483269 0.4488031974 1.8194395819 0 0.655651327 1.2090873145 -0.6674752944 0 1.3144536434 0.0325894622 -1.8159403084 0 3.0949907973 -1.0755547574 1.2367225746 0 -3.1584122414 -1.2279784257 0.8993364978 0 3.3216054855 -1.0394776167 -1.7255912241 0 -2.9565515997 -1.4049600531 -2.0527630618 0 4.549072677 -2.8959539114 -1.4973522208 0 -3.831164973 -3.4483936947 -1.822814618