Gaussian 09 GINC-KIMIK2026 CBGUSER 000246380 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 369.9739999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,21,22,19,20,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:13.3,14.3,21.1,22.1/rA:46ClClClClO1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s7s15;s8s16;s5s7;s6s8;s1s2s19;s3s4s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s8;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29660.inp" -scrdir="/scratch/" chk=000246380.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246380 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 22 21 21 22 22 19 20 17 19 43 18 20 44 10 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 21 22 45 46 1.7706 1.7527 1.7527 1.7706 1.2132 1.2132 1.4867 1.391 1.0173 1.4867 1.391 1.0173 1.5348 1.5345 1.1073 1.1073 1.5345 1.1073 1.1073 1.5351 1.1074 1.1076 1.5351 1.1074 1.1076 1.5332 1.1075 1.1068 1.5332 1.1068 1.1075 1.5349 1.1092 1.1092 1.5349 1.1092 1.1092 1.1185 1.113 1.113 1.1185 1.541 1.541 1.1193 1.1193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 17 19 18 18 20 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 17 17 35 14 14 14 18 18 37 7 7 7 15 15 39 8 8 8 16 16 41 5 5 7 6 6 8 1 1 1 2 2 19 3 3 3 4 4 20 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 43 43 20 44 44 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 7 21 21 8 22 22 2 19 45 19 45 45 4 20 46 20 46 46 119.6511 115.5162 121.6141 119.6519 115.5161 121.6139 111.3586 109.8474 109.8402 109.9196 109.9155 105.8104 111.3586 109.8404 109.8474 109.9157 109.9193 105.8104 111.4065 109.8645 109.8721 109.925 109.874 105.7438 111.4063 109.8643 109.8723 109.9245 109.8744 105.7441 111.24 109.7839 109.5817 109.9887 110.1432 105.9667 111.2399 109.582 109.7834 110.1433 109.9888 105.9668 112.876 109.8144 110.1528 108.6544 109.8869 105.1586 112.8761 109.814 110.1526 108.6542 109.8873 105.1591 112.4063 108.8157 107.7183 109.7243 111.1078 106.8813 112.4055 107.7186 108.8167 111.1077 109.7245 106.8806 123.2951 121.5845 114.8432 123.2955 121.5858 114.8414 107.8684 110.5586 108.841 109.1678 109.3086 111.0319 107.869 109.1684 109.3085 110.5565 108.8412 111.0325 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 19 19 19 43 43 43 17 17 43 43 20 20 20 44 44 44 18 18 44 44 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 5 5 5 7 7 7 6 6 6 8 8 8 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 20 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 22 15 39 40 15 39 40 5 21 5 21 16 41 42 16 41 42 6 22 6 22 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 7 39 40 7 39 40 7 39 40 8 41 42 8 41 42 8 41 42 1 2 45 1 2 45 3 4 46 3 4 46 98.8554 -22.8901 -138.4163 -61.2111 177.0433 61.5172 10.4449 -175.5267 169.2653 -16.7063 -98.897 138.3751 22.8491 61.1713 -61.5565 -177.0826 -10.4425 175.5297 -169.2649 16.7073 -179.9982 -57.9968 57.991 -57.987 64.0145 -179.9978 58.0007 -179.9979 -64.0101 -179.9938 57.9442 -57.9912 58.0368 -64.0252 -179.9607 -58.0363 179.9017 63.9663 179.9911 -57.9478 57.988 58.0333 -179.9056 -63.9699 -58.0397 64.0214 179.9572 179.8811 -58.143 57.8482 -58.0919 63.884 179.8752 57.8797 179.8555 -64.1533 -179.8662 -57.833 58.1583 58.1074 -179.8593 -63.8681 -57.8644 64.1689 -179.8399 177.6688 56.2672 -59.0928 55.8119 -65.5897 179.0503 -60.6246 177.9738 62.6138 -177.6605 -56.2595 59.1007 60.6324 -177.9666 -62.6064 -55.8043 65.5967 -179.043 72.9205 -165.8526 -47.8782 -165.0234 -43.7965 74.178 -50.4654 70.7615 -171.264 -72.9181 47.8803 165.854 165.0264 -74.1752 43.7985 50.4678 171.2662 -70.7601 -135.2964 -16.7867 103.7908 50.5626 169.0723 -70.3502 16.7736 135.2831 -103.8046 -169.086 -50.5765 70.3358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 252 276 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 92336 LenC2= 12498 LenP2D= 36853. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.25D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 22 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00075 0.00130 0.00232 0.00286 0.00303 0.00304 0.00305 0.00309 0.00309 0.00322 0.00327 0.00336 0.00540 0.01025 0.01047 0.01740 0.01797 0.03340 0.03374 0.03404 0.03419 0.03422 0.03423 0.03435 0.03482 0.03490 0.03898 0.04087 0.04348 0.04761 0.04771 0.04772 0.04773 0.04774 0.04780 0.04799 0.04808 0.05317 0.05360 0.07231 0.07450 0.08322 0.08329 0.08411 0.08413 0.08419 0.08421 0.08518 0.08526 0.08913 0.09413 0.09422 0.09851 0.12183 0.12192 0.12256 0.12266 0.12271 0.12278 0.12329 0.12353 0.12785 0.12828 0.14451 0.15902 0.15989 0.16011 0.17515 0.20960 0.21853 0.21906 0.21910 0.21917 0.21918 0.21944 0.21954 0.22001 0.22079 0.22291 0.22398 0.23527 0.23578 0.23772 0.24361 0.24987 0.25187 0.25428 0.26042 0.28467 0.28566 0.28872 0.28962 0.28976 0.28981 0.29009 0.29011 0.29102 0.29134 0.29678 0.30206 0.30903 0.31636 0.31713 0.31829 0.32280 0.32292 0.32555 0.32681 0.32682 0.32686 0.32850 0.32855 0.32860 0.32866 0.32881 0.32881 0.32884 0.32886 0.32893 0.32893 0.32936 0.32938 0.33373 0.33815 0.34201 0.37172 0.44770 0.44879 0.47142 0.48516 0.96578 0.98473 RFO step: Lambda=-2.31884555D-09. 1 2 0.00114099 0.00000071 0.00000061 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 3.56009 3.54674 3.54661 3.56017 2.39749 2.39748 2.79128 2.58408 1.93236 2.79124 2.58409 1.93237 2.92027 2.91976 2.09801 2.09787 2.91975 2.09787 2.09801 2.92037 2.09796 2.09730 2.92038 2.09796 2.09730 2.91787 2.09947 2.09631 2.91788 2.09631 2.09947 2.92380 2.09555 2.09175 2.92381 2.09555 2.09176 2.08734 2.08929 2.08930 2.08732 2.90330 2.90332 2.07017 2.07017 2.12195 2.09073 2.07027 2.12199 2.09071 2.07024 1.97608 1.90627 1.90709 1.90868 1.90676 1.85505 1.97608 1.90711 1.90625 1.90680 1.90865 1.85505 1.97701 1.90769 1.90768 1.90788 1.90455 1.85506 1.97702 1.90765 1.90772 1.90785 1.90457 1.85506 1.96783 1.90507 1.90216 1.91289 1.91045 1.86244 1.96783 1.90214 1.90505 1.91051 1.91285 1.86244 1.98904 1.91427 1.92053 1.87971 1.89456 1.86099 1.98906 1.91422 1.92054 1.87971 1.89459 1.86099 1.96896 1.87852 1.88142 1.91288 1.92775 1.89211 1.96898 1.88150 1.87840 1.92772 1.91292 1.89213 2.18393 2.06215 2.03670 2.18396 2.06211 2.03670 1.91571 1.97404 1.86739 1.91110 1.86110 1.93079 1.91571 1.91108 1.86113 1.97406 1.86736 1.93078 1.43561 -0.67683 -2.71446 -1.68221 2.48853 0.45090 0.06057 -3.04956 -3.10452 0.06854 -1.43761 2.71242 0.67479 1.68005 -0.45310 -2.49073 -0.06062 3.04950 3.10463 -0.06844 3.14117 -1.01254 1.00996 -1.01074 1.11874 3.14123 1.01176 3.14123 -1.11945 -3.13891 1.01236 -1.01128 1.01434 -1.11757 -3.14121 -1.00932 -3.14123 1.11832 3.13879 -1.01253 1.01111 1.00915 3.14101 -1.11853 -1.01451 1.11735 3.14099 3.12995 -1.02302 1.00491 -1.02143 1.10878 3.13671 1.00057 3.13078 -1.12447 -3.13070 -1.00558 1.02233 1.02074 -3.13733 -1.10942 -1.00125 1.12386 -3.13141 3.12085 1.01218 -1.02977 0.99505 -1.11362 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0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00005 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 -0.00002 0.00004 -0.00002 0.00001 -0.00007 0.00000 0.00004 0.00005 -0.00002 0.00000 0.00006 0.00003 -0.00008 0.00001 -0.00001 -0.00057 -0.00057 -0.00058 -0.00052 -0.00053 -0.00053 0.00005 0.00011 0.00001 0.00007 0.00097 0.00098 0.00098 0.00093 0.00095 0.00094 -0.00005 -0.00009 -0.00001 -0.00006 0.00026 0.00025 0.00024 0.00025 0.00023 0.00022 0.00024 0.00022 0.00022 0.00002 0.00003 0.00003 0.00003 0.00005 0.00005 0.00003 0.00005 0.00005 0.00003 0.00004 0.00004 0.00005 0.00006 0.00006 0.00005 0.00006 0.00006 0.00020 0.00019 0.00018 0.00018 0.00017 0.00017 0.00018 0.00017 0.00016 0.00028 0.00026 0.00026 0.00026 0.00024 0.00024 0.00026 0.00024 0.00024 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00002 0.00000 0.00003 0.00003 0.00001 0.00003 0.00004 -0.00005 -0.00003 -0.00003 -0.00004 -0.00001 -0.00001 -0.00005 -0.00003 -0.00003 0.00025 0.00021 0.00020 0.00021 0.00016 0.00016 0.00022 0.00017 0.00017 -0.00049 -0.00050 -0.00043 -0.00055 -0.00056 -0.00049 0.00075 0.00074 0.00068 0.00079 0.00078 0.00072 3.56013 3.54667 3.54659 3.56018 2.39749 2.39748 2.79128 2.58408 1.93236 2.79125 2.58409 1.93237 2.92027 2.91975 2.09801 2.09787 2.91975 2.09787 2.09801 2.92037 2.09796 2.09730 2.92038 2.09796 2.09730 2.91787 2.09947 2.09631 2.91787 2.09631 2.09947 2.92380 2.09555 2.09175 2.92381 2.09556 2.09176 2.08734 2.08928 2.08930 2.08733 2.90328 2.90329 2.07016 2.07017 2.12193 2.09074 2.07028 2.12197 2.09071 2.07027 1.97608 1.90626 1.90710 1.90867 1.90678 1.85505 1.97608 1.90710 1.90626 1.90679 1.90866 1.85505 1.97702 1.90768 1.90769 1.90787 1.90456 1.85506 1.97702 1.90767 1.90771 1.90786 1.90456 1.85506 1.96782 1.90506 1.90217 1.91289 1.91046 1.86244 1.96783 1.90215 1.90506 1.91049 1.91287 1.86244 1.98904 1.91429 1.92053 1.87971 1.89455 1.86098 1.98906 1.91425 1.92053 1.87971 1.89457 1.86098 1.96896 1.87855 1.88139 1.91288 1.92775 1.89212 1.96897 1.88146 1.87845 1.92773 1.91290 1.89213 2.18392 2.06217 2.03669 2.18395 2.06214 2.03668 1.91572 1.97397 1.86738 1.91115 1.86115 1.93078 1.91571 1.91114 1.86117 1.97398 1.86737 1.93077 1.43504 -0.67740 -2.71504 -1.68274 2.48800 0.45037 0.06062 -3.04945 -3.10452 0.06860 -1.43665 2.71340 0.67577 1.68098 -0.45215 -2.48978 -0.06066 3.04940 3.10462 -0.06850 3.14144 -1.01230 1.01020 -1.01049 1.11896 3.14145 1.01201 3.14146 -1.11923 -3.13890 1.01239 -1.01125 1.01438 -1.11752 -3.14116 -1.00929 -3.14118 1.11836 3.13882 -1.01249 1.01115 1.00920 3.14107 -1.11847 -1.01447 1.11741 3.14105 3.13015 -1.02283 1.00509 -1.02125 1.10895 3.13688 1.00075 3.13095 -1.12431 -3.13041 -1.00532 1.02259 1.02100 -3.13709 -1.10917 -1.00099 1.12410 -3.13117 3.12085 1.01217 -1.02977 0.99506 -1.11361 3.12763 -1.04197 3.13254 1.09059 -3.12069 -1.01203 1.02990 1.04213 -3.13240 -1.09047 -0.99492 1.11374 -3.12752 1.08139 -3.10901 -1.02544 -3.07393 -0.98114 1.10242 -1.06540 1.02739 3.11095 -1.08158 1.02534 3.10892 3.07378 -1.10249 0.98109 1.06523 -3.11104 -1.02746 2.44181 -1.69893 0.34738 -0.72902 1.41342 -2.82346 1.69864 -2.44211 -0.34769 -1.41371 0.72872 2.82314 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000002 0.007757 0.001141 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.105118e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 20 21 22 21 21 22 22 19 20 17 19 43 18 20 44 10 11 23 24 12 25 26 13 27 28 14 29 30 15 31 32 16 33 34 17 35 36 18 37 38 39 40 41 42 21 22 45 46 1.8839 1.8769 1.8768 1.884 1.2687 1.2687 1.4771 1.3674 1.0226 1.4771 1.3674 1.0226 1.5453 1.5451 1.1102 1.1101 1.5451 1.1101 1.1102 1.5454 1.1102 1.1098 1.5454 1.1102 1.1098 1.5441 1.111 1.1093 1.5441 1.1093 1.111 1.5472 1.1089 1.1069 1.5472 1.1089 1.1069 1.1046 1.1056 1.1056 1.1046 1.5364 1.5364 1.0955 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 17 19 18 18 20 10 10 10 11 11 23 9 9 9 12 12 25 9 9 9 13 13 27 10 10 10 14 14 29 11 11 11 15 15 31 12 12 12 16 16 33 13 13 13 17 17 35 14 14 14 18 18 37 7 7 7 15 15 39 8 8 8 16 16 41 5 5 7 6 6 8 1 1 1 2 2 19 3 3 3 4 4 20 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 19 43 43 20 44 44 11 23 24 23 24 24 12 25 26 25 26 26 13 27 28 27 28 28 14 29 30 29 30 30 15 31 32 31 32 32 16 33 34 33 34 34 17 35 36 35 36 36 18 37 38 37 38 38 15 39 40 39 40 40 16 41 42 41 42 42 7 21 21 8 22 22 2 19 45 19 45 45 4 20 46 20 46 46 121.5788 119.7901 118.6175 121.5812 119.7891 118.6159 113.2211 109.2211 109.2684 109.3594 109.2494 106.2864 113.2209 109.2691 109.2202 109.2518 109.3574 106.2864 113.2744 109.3024 109.3021 109.3135 109.1229 106.2873 113.2747 109.3005 109.3043 109.312 109.1237 106.2872 112.7481 109.1526 108.9857 109.6004 109.4607 106.7101 112.7485 108.9846 109.1516 109.4644 109.5982 106.7101 113.9634 109.6798 110.0383 107.6996 108.5503 106.6268 113.9648 109.6767 110.039 107.6993 108.5518 106.6266 112.813 107.6314 107.7972 109.6001 110.4517 108.4102 112.8141 107.8021 107.6242 110.4502 109.602 108.4109 125.13 118.1522 116.6943 125.1319 118.1501 116.6944 109.7622 113.1042 106.9934 109.4981 106.6332 110.6262 109.7619 109.4971 106.6352 113.1055 106.9918 110.6258 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 19 19 19 43 43 43 17 17 43 43 20 20 20 44 44 44 18 18 44 44 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 9 9 9 25 25 25 26 26 26 9 9 9 27 27 27 28 28 28 10 10 10 29 29 29 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 14 14 14 37 37 37 38 38 38 5 5 5 7 7 7 6 6 6 8 8 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 20 20 20 20 20 17 17 17 17 17 17 19 19 19 19 18 18 18 18 18 18 20 20 20 20 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 22 22 22 22 22 15 39 40 15 39 40 5 21 5 21 16 41 42 16 41 42 6 22 6 22 12 25 26 12 25 26 12 25 26 13 27 28 13 27 28 13 27 28 14 29 30 14 29 30 14 29 30 15 31 32 15 31 32 15 31 32 16 33 34 16 33 34 16 33 34 17 35 36 17 35 36 17 35 36 18 37 38 18 37 38 18 37 38 7 39 40 7 39 40 7 39 40 8 41 42 8 41 42 8 41 42 1 2 45 1 2 45 3 4 46 3 4 82.2544 -38.7793 -155.5271 -96.3837 142.5825 25.8347 3.4702 -174.7268 -177.8761 3.9269 -82.3692 155.4101 38.6627 96.26 -25.9607 -142.7081 -3.4731 174.7234 177.8822 -3.9214 179.9759 -58.0143 57.8662 -57.911 64.0988 179.9793 57.9697 179.9795 -64.14 -179.8465 58.004 -57.942 58.1177 -64.0319 -179.9778 -57.8297 -179.9792 64.0748 179.8396 -58.0139 57.9322 57.8202 179.9667 -64.0872 -58.1273 64.0192 179.9653 179.333 -58.6148 57.577 -58.5237 63.5285 179.7204 57.3284 179.3806 -64.4275 -179.3759 -57.6157 58.5751 58.484 -179.7558 -63.565 -57.3676 64.3926 -179.4166 178.8116 57.9939 -59.0012 57.0121 -63.8055 179.1994 -59.7014 179.4809 62.4858 -178.8018 -57.986 59.0075 59.7097 -179.4745 -62.481 -57.0049 63.8109 -179.1956 61.9621 -178.1314 -58.7521 -176.1213 -56.2148 63.1645 -61.0398 58.8667 178.246 -61.9843 58.7358 178.1162 176.1025 -63.1773 56.203 61.0206 -178.2592 -58.8788 139.9339 -97.3128 19.928 -41.7385 81.0148 -161.7444 97.2821 -139.9648 -19.9603 -81.0451 41.7081 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9739999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,21,22,19,20,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:13.3,14.3,21.1,22.1/rA:46ClClClClO1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s7s15;s8s16;s5s7;s6s8;s1s2s19;s3s4s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s8;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.848054 0.000000 16.161130 18.426176 0.000000 14.107806 16.160110 2.848063 0.000000 3.752596 2.847035 16.903497 14.473775 0.000000 14.474517 16.903237 2.847037 3.752505 15.752299 0.000000 3.038146 3.966446 15.222805 12.960371 2.293364 14.018047 0.000000 12.960066 15.221366 3.966462 3.038198 14.016974 2.293367 12.464563 0.000000 6.486431 8.664756 9.791105 7.656344 7.299057 8.483597 5.556303 6.927341 0.000000 7.655977 9.789824 8.665743 6.486780 8.482711 7.299752 6.927391 5.556217 1.534769 0.000000 5.841300 7.651816 10.900323 8.543833 6.033308 9.760705 4.551400 8.035495 1.534529 2.534917 0.000000 8.543558 10.899256 7.653005 5.841709 9.759970 6.034185 8.035617 4.551418 2.534915 1.534526 3.899440 0.000000 4.899332 6.648554 12.084522 9.796896 4.912894 10.972883 3.165577 9.387623 2.535875 3.900461 1.535054 5.070790 0.000000 9.796626 12.083253 6.649280 4.899652 10.972015 4.913453 9.387720 3.165537 3.900456 2.535869 5.070786 1.535052 6.397884 0.000000 4.740650 5.840178 13.242101 10.804245 3.701737 12.249927 2.511116 10.538733 3.897661 5.067142 2.532228 6.393790 1.533157 7.603011 0.000000 10.804186 13.241139 5.840806 4.740676 12.249232 3.702351 10.538921 2.511101 5.067134 3.897653 6.393785 2.532222 7.603009 1.533155 8.909530 0.000000 4.399489 5.156762 14.458756 12.084290 2.814020 13.491801 1.486694 11.888634 5.091984 6.412369 3.912107 7.626744 2.556559 8.933052 1.534881 10.158882 0.000000 12.084151 14.457568 5.156817 4.399517 13.490980 2.814039 11.888779 1.486691 6.412361 5.091977 7.626742 3.912097 8.933051 2.556556 10.158888 1.534878 11.477712 0.000000 2.725097 2.687041 16.371280 14.055211 1.213174 15.101887 1.391027 13.461178 6.639664 7.908824 5.536723 9.077695 4.313909 10.359244 3.408842 11.555461 2.488251 12.850528 0.000000 14.055459 16.370448 2.687050 2.725069 15.101365 1.213173 13.461760 1.391026 7.909331 6.640047 9.078061 5.537278 10.359695 4.314252 11.555739 3.409198 12.850908 2.488259 14.523322 0.000000 1.770626 1.752680 17.134258 14.941657 2.409320 15.657226 2.472013 14.086878 7.346629 8.606582 6.441979 9.642222 5.274310 10.932395 4.667129 12.032446 3.862922 13.334838 1.541007 15.164631 0.000000 14.941714 17.133166 1.752675 1.770628 15.656450 2.409338 14.087286 2.471992 8.606997 7.346898 9.642448 6.442460 10.932722 5.274552 12.032522 4.667365 13.335054 3.862914 15.164413 1.541011 15.929469 0.000000 7.014075 9.197117 9.485084 7.423108 7.673772 8.364736 5.780398 7.003857 1.107307 2.176151 2.176865 2.765501 2.768052 4.193823 4.194061 5.184861 5.207989 6.597653 6.996062 7.829774 7.758841 8.453540 0.000000 5.867414 8.271232 10.302399 8.359041 7.237746 8.744756 5.391420 7.307504 1.107252 2.176018 2.176771 2.765477 2.767962 4.193846 4.192719 5.186058 5.226346 6.583176 6.438108 8.294627 6.926028 9.148285 1.766417 0.000000 8.358618 10.300995 8.272085 5.867723 8.743733 7.238297 7.307476 5.391263 2.176019 1.107251 2.765450 2.176771 4.193819 2.767935 5.185961 4.192620 6.583121 5.226289 8.294014 6.438380 9.147764 6.926185 2.539126 3.092994 0.000000 7.422716 9.483566 9.197836 7.014393 8.363751 7.674309 7.003900 5.780287 2.176152 1.107308 2.765536 2.176860 4.193864 2.768065 5.184977 4.194142 6.597732 5.208035 7.829186 6.996320 8.452981 7.758942 3.093221 2.539095 1.766418 0.000000 6.737133 8.297096 10.588894 8.082717 6.396838 9.713532 5.113285 7.920884 2.176197 2.765384 1.107357 4.193079 2.177434 5.189455 2.764695 6.576533 4.188405 7.715630 6.075987 8.930263 7.150449 9.324564 2.540467 3.093805 2.533183 3.087981 0.000000 5.533222 7.257093 11.327188 8.950323 5.866324 10.043097 4.668579 8.191194 2.176478 2.765975 1.107603 4.193568 2.176963 5.190123 2.762308 6.578018 4.210678 7.703881 5.423833 9.341000 6.236610 9.959183 3.094177 2.540224 3.088741 2.533788 1.765961 0.000000 8.082528 10.587987 8.298372 6.737551 9.712956 6.397822 7.921104 5.113346 2.765407 2.176193 4.193113 1.107357 5.189512 2.177425 6.576642 2.764805 7.715714 4.188424 8.930030 6.076607 9.324474 7.150994 3.087971 2.533239 3.093803 2.540433 4.734021 4.392826 0.000000 8.950028 11.326291 7.258662 5.533718 10.042429 5.867422 8.191288 4.668674 2.765948 2.176476 4.193534 1.107600 5.190074 2.176965 6.577922 2.762187 7.703800 4.210631 9.340677 5.424578 9.959041 6.237349 2.533725 3.088746 2.540249 3.094173 4.392774 4.734941 1.765963 0.000000 5.580249 7.329120 11.837670 9.614949 5.453229 10.881559 3.543893 9.444207 2.767007 4.194233 2.175731 5.190287 1.107500 6.581021 2.176690 7.682517 2.778685 9.067372 4.844245 10.299097 5.835277 10.811952 2.536751 3.092213 4.392230 4.734888 2.538977 3.093527 5.369311 5.070475 0.000000 4.046909 6.130697 12.497371 10.350542 4.825606 11.170681 2.870647 9.666232 2.761240 4.188936 2.172630 5.184248 1.106827 6.575365 2.178159 7.677255 2.818330 9.050992 4.001049 10.651476 4.674658 11.358687 3.086077 2.530682 4.729984 4.387941 3.091344 2.536796 5.063921 5.363590 1.768052 0.000000 10.350078 12.495826 6.131462 4.047364 11.169541 4.826174 9.666141 2.870659 4.188841 2.761117 5.184094 2.172632 6.575229 1.106825 7.677045 2.178157 9.050821 2.818391 10.650790 4.001436 11.358125 4.674941 4.387883 4.729929 2.530526 3.085916 5.063709 5.363451 3.091339 2.536909 6.703482 6.927212 0.000000 9.614704 11.836293 7.329483 5.580576 10.880735 5.453446 9.444391 3.543752 4.194314 2.767116 5.190431 2.175723 6.581153 1.107499 7.682728 2.176688 9.067546 2.778626 10.298681 4.844331 10.811583 5.835280 4.734928 4.392273 3.092359 2.536889 5.369439 5.070676 2.538854 3.093523 6.938415 6.703670 1.768052 0.000000 5.808070 6.663465 12.977233 10.431858 4.274073 12.200258 3.437724 10.435745 4.181960 5.170296 2.748692 6.564328 2.175720 7.666515 1.109188 9.027822 2.162235 10.209603 4.235519 11.426584 5.609410 11.766439 4.390968 4.725573 5.049267 5.342909 2.516187 3.062642 6.922249 6.698706 2.551111 3.095404 7.579758 7.785081 0.000000 4.337583 5.294601 13.610156 11.144627 3.407751 12.488441 2.701268 10.671715 4.201339 5.198886 2.776485 6.587557 2.180090 7.695175 1.109235 9.053300 2.178200 10.228736 3.204162 11.777068 4.360069 12.302973 4.744027 4.397044 5.380612 5.077432 3.105220 2.543672 6.713073 6.945587 3.097878 2.538199 7.813489 7.614303 1.761861 0.000000 10.431952 12.976521 6.664055 5.808039 12.199771 4.274647 10.436035 3.437717 5.170289 4.181982 6.564382 2.748620 7.666556 2.175714 9.027938 1.109189 10.209675 2.162230 11.426474 4.235827 11.766546 5.609627 5.342721 5.049370 4.725509 4.391147 6.922201 6.698909 2.516237 3.062343 7.784836 7.580015 3.095397 2.551152 9.278260 9.134738 0.000000 11.144631 13.609364 5.295585 4.337426 12.487773 3.408776 10.671894 2.701271 5.198867 4.201291 6.587480 2.776540 7.695118 2.180085 9.053171 1.109233 10.228633 2.178200 11.776829 3.204747 12.303011 4.360479 5.077304 5.380771 4.396834 4.744060 6.712844 6.945610 3.105502 2.543609 7.614036 7.813721 2.538145 3.097873 9.134415 9.327551 1.761866 0.000000 4.974425 5.113973 15.191239 12.724781 2.397982 14.334447 2.129330 12.660760 6.004174 7.230262 4.699795 8.524302 3.504329 9.763966 2.183074 11.048650 1.118536 12.319358 2.579429 13.636814 4.102095 14.042676 6.139062 6.226812 7.291018 7.365138 4.794951 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0.000000 12.290749 10.282642 4.845963 5.568765 11.686659 3.466634 10.574760 2.519489 5.152794 3.957652 6.500290 2.572517 7.733956 1.544073 9.057611 0.000000 4.538335 4.671989 11.597725 13.728181 2.880296 12.938762 1.477079 11.957822 5.173044 6.513737 3.966411 7.753319 2.592031 9.080451 1.547211 10.325774 0.000000 13.727938 11.591325 4.672166 4.538203 12.932908 2.880376 11.956865 1.477061 6.513758 5.173071 7.753349 3.966434 9.080466 2.592055 10.325781 1.547215 11.661508 0.000000 2.860258 2.794259 13.268492 15.112506 1.268697 14.198273 1.367436 13.069336 6.274260 7.571971 5.234401 8.715304 4.008366 10.030759 3.277869 11.214858 2.483360 12.542934 0.000000 15.114891 13.264752 2.794193 2.860328 14.196954 1.268693 13.071788 1.367441 7.574711 6.277013 8.718730 5.236509 10.034034 4.010144 11.218810 3.278917 12.546772 2.483377 13.823535 0.000000 1.883917 1.876854 14.111442 15.868844 2.410248 14.703056 2.473425 13.614670 6.924589 8.219292 6.136894 9.192291 4.968336 10.526317 4.585103 11.588568 3.862975 12.937156 1.536360 14.405677 0.000000 15.871656 14.108932 1.876786 1.883963 14.703165 2.410230 13.617701 2.473441 8.221994 6.927346 9.196053 6.138688 10.529834 4.969798 11.593148 4.585751 12.941540 3.862987 14.406722 1.536372 15.123091 0.000000 7.859319 6.641053 6.995443 9.169299 7.264441 7.724455 5.711924 7.023353 1.110218 2.179517 2.181074 2.807867 2.812643 4.249312 4.253586 5.264949 5.296589 6.688366 6.658532 7.483531 7.329926 8.087964 0.000000 7.127633 5.366250 8.015912 9.749008 6.605939 8.293605 5.332357 7.315555 1.110145 2.180076 2.179593 2.809043 2.808627 4.252057 4.243273 5.272775 5.296500 6.688021 5.992961 8.025934 6.410267 8.834504 1.776595 0.000000 9.749916 8.012914 5.371765 7.127082 8.290251 6.610997 7.315540 5.333159 2.180086 1.110144 2.809409 2.179623 4.252264 2.808597 5.273308 4.243502 6.688447 5.296715 8.024060 5.996306 8.832619 6.413663 2.534368 3.095525 0.000000 9.170123 6.992556 6.646342 7.858865 7.719239 7.268100 7.022789 5.712561 2.179506 1.110219 2.807507 2.181047 4.249100 2.812693 5.264404 4.253392 6.687903 5.296440 7.480554 6.661069 8.085388 7.332742 3.094777 2.534624 1.776595 0.000000 7.894977 6.570283 7.522850 9.496933 6.053197 9.082411 5.102806 7.911408 2.180315 2.809799 1.110192 4.251417 2.180744 5.279954 2.804581 6.679300 4.245893 7.837511 5.868215 8.520043 6.935870 8.816699 2.536260 3.095499 2.581606 3.131974 0.000000 7.168755 5.280140 8.478602 10.056130 5.247542 9.569259 4.676472 8.170096 2.180051 2.809170 1.109842 4.250707 2.178012 5.280494 2.792017 6.683655 4.248420 7.835343 5.103089 8.998361 5.957821 9.504466 3.096256 2.534684 3.133398 2.578969 1.776342 0.000000 9.496850 7.515851 6.572026 7.894126 9.076234 6.055884 7.910194 5.102765 2.809843 2.180290 4.251185 1.110192 5.279819 2.180728 6.678871 2.804255 7.837142 4.245627 8.515873 5.869627 8.812153 6.937074 3.132643 2.581259 3.095502 2.536114 4.786393 4.443664 0.000000 10.055992 8.471812 5.281440 7.168008 9.564660 5.251987 8.169274 4.676734 2.809125 2.180079 4.250943 1.109841 5.280609 2.178025 6.684043 2.792348 7.835653 4.248712 8.995128 5.105458 9.500564 5.959583 2.579316 3.132729 2.534837 3.096257 4.444383 4.785385 1.776341 0.000000 5.975618 5.453789 9.130436 11.409320 5.223832 10.257596 3.432472 9.497916 2.813691 4.254287 2.179249 5.284411 1.110990 6.690762 2.183891 7.815135 2.821508 9.211963 4.584065 9.969000 5.519912 10.427528 2.588175 3.139374 4.444948 4.786537 2.530599 3.093629 5.465734 5.167484 0.000000 4.980053 3.799893 9.925996 11.871207 4.275466 10.679624 2.769760 9.703764 2.802250 4.243827 2.175840 5.271107 1.109317 6.679471 2.180839 7.805706 2.839522 9.197678 3.561863 10.370345 4.230703 11.006600 3.128604 2.572088 4.779657 4.434972 3.092689 2.530339 5.153346 5.451083 1.781462 0.000000 11.871890 9.921897 3.803082 4.979173 10.675709 4.278906 9.703628 2.770203 4.243979 2.802545 5.271598 2.175831 6.679803 1.109320 7.806354 2.180890 9.198211 2.839674 10.368033 3.564173 11.004025 4.232668 4.434966 4.779608 2.572368 3.129186 5.153974 5.451771 3.092673 2.530100 6.805796 7.024259 0.000000 11.409815 9.126160 5.456797 5.974610 10.251693 5.225888 9.497009 3.432725 4.254106 2.813371 5.283903 2.179240 6.690396 1.110991 7.814447 2.183864 9.211366 2.821448 9.965425 4.585418 10.424101 5.521189 4.786565 4.444921 3.138782 2.587871 5.465033 5.166832 2.530814 3.093632 7.045582 6.805465 1.781466 0.000000 6.550280 5.940361 9.888783 11.953945 4.210369 11.606725 3.446308 10.489782 4.252311 5.276783 2.805289 6.686943 2.183369 7.819483 1.108916 9.193848 2.160280 10.395442 4.209284 11.072898 5.603767 11.302339 4.455055 4.783983 5.161311 5.447128 2.579825 3.116417 7.037827 6.817220 2.542813 3.098253 7.733648 7.942285 0.000000 5.641189 4.466145 10.641672 12.413128 2.945890 11.993849 2.771722 10.692632 4.255979 5.283939 2.817984 6.689431 2.186475 7.825344 1.106906 9.199491 2.169977 10.398182 3.052916 11.450028 4.328703 11.853637 4.795920 4.441490 5.468662 5.159978 3.149222 2.581092 6.809727 7.044710 3.102439 2.535346 7.942807 7.747797 1.776903 0.000000 11.953028 9.880550 5.940584 6.549975 11.599621 4.211758 10.488048 3.446294 5.276526 4.252010 6.686441 2.805188 7.819050 2.183330 9.193145 1.108918 10.394794 2.160281 11.067936 4.209943 11.296716 5.604187 5.447678 5.160490 4.783912 4.454386 7.037744 6.816067 2.579348 3.116797 7.942832 7.732550 3.098263 2.542772 9.458320 9.295130 0.000000 12.412682 10.634089 4.465410 5.640947 11.988753 2.948930 10.691852 2.771608 5.284167 4.256265 6.689929 2.818059 7.825737 2.186490 9.200147 1.106913 10.398768 2.170004 11.446478 3.054234 11.849126 4.329349 5.160753 5.468084 4.442156 4.795995 6.810879 7.044801 3.148812 2.581516 7.748882 7.942254 2.535386 3.102433 9.296726 9.470138 1.776908 0.000000 4.917912 5.204342 12.281203 14.367749 2.596797 13.803383 2.095281 12.741258 6.082900 7.330894 4.751164 8.650281 3.533401 9.911754 2.181862 11.216489 1.104572 12.503016 2.634897 13.349584 4.134637 13.670409 6.258938 6.264248 7.423115 7.427074 4.890816 4.900363 8.779635 8.774305 3.818862 3.846119 9.971656 9.988938 2.461856 2.491438 11.322997 11.322228 0.000000 4.828915 5.392535 11.470596 13.786705 3.882190 12.844401 2.098192 12.045911 5.323107 6.722233 4.277216 7.866868 2.846843 9.241439 2.193547 10.418363 1.105603 11.794366 3.332267 12.522849 4.555866 12.883423 5.213113 5.511916 6.836745 7.066828 4.453845 4.802384 7.996790 7.792272 2.625202 3.193504 9.316900 9.500205 2.521314 3.093836 10.521515 10.373519 1.792708 0.000000 13.786457 11.464750 5.393492 4.828509 12.837762 3.881719 12.044590 2.098245 6.721955 5.322768 7.866337 4.277093 9.240987 2.846728 10.417635 2.193537 11.793698 1.105611 12.518562 3.332019 12.878919 4.555793 7.066995 6.836277 5.511591 5.212578 7.996362 7.791382 4.453618 4.802524 9.500340 9.316181 3.193470 2.624981 10.521192 10.372185 2.521382 3.093854 12.595706 12.027150 0.000000 14.367048 12.273655 5.203445 4.918310 13.797076 2.595609 12.740052 2.095164 7.330908 6.082917 8.650295 4.751186 9.911756 3.533421 11.216472 2.181882 12.502997 1.104561 13.345288 2.634203 13.665322 4.134162 7.427715 7.422505 6.264579 6.258646 8.780152 8.773811 4.890410 4.900802 9.989720 9.970921 3.846311 3.818745 11.323782 11.321447 2.461803 2.491570 13.382813 12.596531 1.792713 0.000000 2.668098 3.359532 12.422943 14.534133 3.230755 13.212043 1.022563 12.386550 5.477260 6.964090 4.739599 7.917765 3.258262 9.373671 3.128133 10.418024 2.174445 11.856106 2.062757 12.985629 2.592398 13.600554 5.550530 5.179420 7.434450 7.161338 5.406127 5.026408 7.715671 7.967917 3.378963 2.737213 9.720311 9.524000 4.067084 3.536265 10.270552 10.470820 2.959816 2.368662 12.000562 12.573224 0.000000 14.533562 12.418014 3.359986 2.667713 13.206840 3.230761 12.385137 1.022567 6.962866 5.476161 7.916873 4.738314 9.372625 3.257096 10.417333 3.127263 11.855290 2.174421 12.982080 2.062747 13.596786 2.592383 7.159914 7.433129 5.178236 5.549850 7.714858 7.967343 5.404946 5.024896 9.522858 9.719028 2.735803 3.378185 10.270275 10.470149 4.066518 3.535104 12.572651 11.999849 2.369098 2.960130 12.433048 0.000000 2.440403 2.428937 15.012394 16.673705 2.549663 15.623283 3.369991 14.447060 7.852985 9.079320 7.003222 10.085154 5.907811 11.365806 5.374316 12.451035 4.649479 13.757479 2.178594 15.288471 1.095484 16.003502 8.325343 7.339630 9.686795 8.853620 7.773617 6.709498 9.691540 10.456326 6.522806 5.214550 11.848810 11.188393 6.338194 4.972150 12.142333 12.767578 4.708989 5.409600 13.636399 14.500088 3.620474 14.390402 0.000000 16.677880 15.010516 2.428906 2.440424 15.624975 2.549714 14.451751 3.369939 9.083444 7.856901 10.090452 7.006077 11.371024 5.909932 12.457439 5.375517 13.763813 4.649465 15.291021 2.178601 16.004710 1.095487 8.857932 9.689870 7.344367 8.328984 9.697851 10.461477 7.775692 6.712709 11.193774 11.852835 5.217265 6.524395 12.150006 12.773677 6.339040 4.973784 14.507210 13.643067 5.409172 4.708352 14.395743 3.620357 16.910207 0.000000 0.4309695 0.0343564 0.0331272 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 249 249 249 251 251 MxSgAt= 46 MxSgA2= 46. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 92336 LenC2= 12783 LenP2D= 37393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.29D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2646.15987224846 -2645.47265330168 0.687218946779 -2646.36681726643 -0.894163964746 -2646.40149422372 -0.034676957297 -2646.63820743541 -0.236713211689 -2646.66553441222 -0.027326976806 -2646.66827427076 -0.002739858544 -2646.66838801336 -0.000113742592 -2646.66855706645 -0.000169053095 -2646.66855782391 -0.000000757462 -2646.66855847747 -0.000000653561 -2646.66855935118 -0.000000873705 -2646.66855964139 -0.000000290212 -2646.66855964924 -0.000000007850 -2646.66855964965 -0.000000000409 -2646.66855964971 -0.000000000058 -2646.66855965 16 2.638652985691e+03 -1.052938569199e+04 3.105588937957e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Integral accuracy reduced to 1.0D-05 until final iterations. -1.01210939e-03 9.85295422e-06 -6.87818220e-04 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 17 17 17 17 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.037542589 -0.034227707 -0.012084881 -0.038555532 -0.009101998 0.027343256 0.038580351 0.009097856 -0.027308967 -0.037549892 0.034231113 0.012047931 -0.027535506 0.041510979 0.047964635 0.027567816 -0.041508724 -0.047946566 0.001861290 0.007433243 0.008372195 -0.001854091 -0.007434096 -0.008378199 0.000637278 0.001360486 0.006016726 -0.000639293 -0.001362815 -0.006015452 -0.001036956 -0.002215226 -0.005649831 0.001035910 0.002214115 0.005650768 -0.000186395 0.001861606 0.004771846 0.000184862 -0.001863757 -0.004771713 -0.000874874 0.002970212 0.001958827 0.000875578 -0.002972102 -0.001958775 -0.011598395 0.008536273 -0.000817079 0.011593774 -0.008535535 0.000817830 0.030725541 -0.022412304 -0.050178119 -0.030755928 0.022413016 0.050159519 -0.008246453 0.026681308 -0.025396033 0.008220835 -0.026680780 0.025403305 0.000676928 0.001764134 -0.000435198 -0.000700044 -0.001728775 0.000573250 0.000700259 0.001729512 -0.000573644 -0.000676793 -0.001763004 0.000435097 0.000292702 0.001764759 -0.000790716 -0.000708285 -0.001540197 0.000184383 -0.000292165 -0.001763970 0.000789567 0.000708715 0.001541624 -0.000185121 0.000595337 0.001866494 -0.000396151 0.000034454 -0.003017345 0.000088145 -0.000035385 0.003019557 -0.000086843 -0.000594076 -0.001865820 0.000396285 0.000869081 0.000601216 -0.002261606 -0.001530730 -0.000037367 -0.001564612 -0.000868685 -0.000601509 0.002261681 0.001530401 0.000037406 0.001563406 0.001816758 -0.009405640 -0.005777738 0.001335614 -0.001461262 0.003312268 -0.001337272 0.001460554 -0.003312756 -0.001816369 0.009406961 0.005782706 -0.002120360 -0.005797233 -0.002614701 0.002118466 0.005795425 0.002616218 0.006117022 -0.000627993 0.010370814 -0.006108082 0.000627312 -0.010375955 0.050178119 0.015245175 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2646.71454724746 -2646.71458400934 -0.000036761886 -2646.71469062439 -0.000106615046 -2646.71468698980 0.000003634588 -2646.71469215204 -0.000005162234 -2646.71469263084 -0.000000478800 -2646.71469284279 -0.000000211953 -2646.71469284472 -0.000000001933 -2646.71469284477 -0.000000000049 -2646.71469284481 -0.000000000039 -2646.71469284 10 2.637503277336e+03 -1.054553194100e+04 3.114409754246e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 292242 IEndB= 292242 NGot= 939524096 MDV= 939338795 LenX= 939338795 LenY= 939248354 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. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.724026 -100.724014 -100.721089 -100.721083 -18.760997 -18.760985 -14.049813 -14.049804 -10.033665 -10.033656 -10.030346 -10.030341 -9.948560 -9.948544 -9.902709 -9.902691 -9.898014 -9.897993 -9.893795 -9.893785 -9.892187 -9.892104 -9.202658 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1.025009 1.042042 1.059468 1.079181 1.105159 1.113172 1.113886 1.129757 1.140540 1.143872 1.153394 1.163838 1.171140 1.179697 1.194453 1.217359 1.221460 1.238858 1.270747 1.306338 1.348955 1.410182 1.417905 1.448942 1.537836 1.670835 1.671921 5.853772 5.853811 5.875157 5.875235 5.879633 5.879824 5.884393 5.884419 5.890028 5.890040 5.905138 5.905178 8.605543 8.606205 8.670777 8.670827 22.357225 22.358096 22.468241 22.515753 22.528447 22.530671 22.554084 22.580346 22.608875 22.634974 22.655318 22.672531 22.683480 22.686551 31.450256 31.450304 41.529979 41.530024 217.480582 217.481400 217.542892 217.542946 137.017032 137.017032 137.017048 137.017048 29.117577 29.117577 22.045745 22.045745 15.957824 15.957825 15.957800 15.957801 15.958865 15.958870 15.957604 15.957628 15.958090 15.958135 15.958063 15.958123 15.958726 15.957379 21.398338 21.398338 21.398491 21.398490 20.479537 20.479538 20.479116 20.479114 20.497619 20.497619 20.497738 20.497738 20.497805 20.497805 20.498426 20.498425 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5.052215 5.005366 16.521986 16.521986 16.552000 16.552261 16.522298 16.522482 16.524038 16.523840 16.515957 16.515884 16.577389 16.577355 34.762035 34.762574 34.760011 34.760025 57.409990 57.409991 57.415743 57.408404 57.382105 57.387767 57.411918 57.408951 57.403972 57.396261 57.386589 57.378867 57.375898 57.370816 80.074177 80.074159 105.845131 105.845121 561.690812 561.691720 561.758263 561.758313 2.637503277336D+03 PT9344.300S 2018-01-30T00:24:28.000+01:00 Mulliken charges: 1 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 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.064125 0.123318 0.123321 0.064131 -0.191018 -0.191024 -0.358019 -0.358024 -0.395305 -0.395306 -0.383075 -0.383080 -0.382676 -0.382670 -0.373216 -0.373230 -0.403248 -0.403223 0.364694 0.364693 -0.804692 -0.804693 0.200609 0.200136 0.200133 0.200613 0.199101 0.203182 0.199111 0.203176 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-0.26948 -0.23759 -0.23628 -0.22883 -0.22862 -0.08745 -0.08742 -0.07401 -0.07400 0.01270 0.01273 0.04495 0.04535 0.07423 0.07527 0.08028 0.08140 0.09271 0.10039 0.10472 0.10616 0.12115 0.12307 0.12613 0.12911 0.12993 0.14149 0.14243 0.14762 0.15053 0.15249 0.15591 0.15895 0.16818 0.16931 0.17129 0.17924 0.18201 0.18830 0.18909 0.19780 0.19920 0.21127 0.21304 0.22160 0.22585 0.23185 0.23808 0.24205 0.24964 0.25151 0.27035 0.27101 0.28040 0.28226 0.29184 0.29230 0.29988 0.30005 0.30115 0.30388 0.31368 0.31505 0.32171 0.33010 0.33921 0.34009 0.35120 0.36063 0.36474 0.36983 0.37484 0.37692 0.37799 0.38907 0.41347 0.42336 0.43357 0.44003 0.44509 0.45574 0.46039 0.46893 0.47387 0.47852 0.48656 0.49616 0.49848 0.50673 0.51980 0.52635 0.53553 0.55183 0.55742 0.56853 0.57320 0.58049 0.58825 0.59791 0.60825 0.63050 0.63600 0.65851 0.67284 0.68266 0.68951 0.70455 0.70740 0.71101 0.71412 0.74020 0.74116 0.75053 0.76743 0.78688 0.79313 0.79673 0.81229 0.82143 0.83977 0.85897 0.86786 0.88066 0.89796 0.91746 0.92264 0.93547 0.93564 0.94503 0.94712 0.96754 0.97492 0.98938 1.00259 1.00698 1.01455 1.02409 1.02501 1.04204 1.05947 1.07918 1.10516 1.11317 1.11389 1.12976 1.14054 1.14387 1.15339 1.16384 1.17114 1.17970 1.19445 1.21736 1.22146 1.23886 1.27075 1.30634 1.34895 1.41018 1.41791 1.44894 1.53784 1.67083 1.67192 5.85377 5.85381 5.87516 5.87524 5.87963 5.87982 5.88439 5.88442 5.89003 5.89004 5.90514 5.90518 8.60554 8.60621 8.67078 8.67083 22.35723 22.35810 22.46824 22.51575 22.52845 22.53067 22.55408 22.58035 22.60887 22.63497 22.65532 22.67253 22.68348 22.68655 31.45026 31.45030 41.52998 41.53002 217.48058 217.48140 217.54289 217.54295 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74386 1.22399 0.97448 1.01178 1.08851 0.92182 1.80060 1.80269 1.78355 0.22776 0.22746 0.22919 0.89277 0.92076 0.67492 0.92512 0.96980 0.57987 0.74386 1.22399 0.97454 1.01171 1.09086 0.92054 1.79291 1.79220 1.80160 0.22833 0.22859 0.22754 0.79561 0.78409 0.90729 0.75486 0.76690 0.92946 0.74386 1.22399 0.97454 1.01171 1.09086 0.92054 1.79295 1.79219 1.80157 0.22833 0.22859 0.22754 0.79615 0.78395 0.90690 0.75567 0.76664 0.92884 0.74386 1.22399 0.97448 1.01178 1.08851 0.92183 1.80063 1.80269 1.78353 0.22775 0.22746 0.22919 0.89309 0.92066 0.67469 0.92567 0.96968 0.57950 1.13255 0.85914 0.97730 0.86302 1.12787 1.19358 1.04399 0.39600 0.38821 0.25934 1.13255 0.85914 0.97730 0.86300 1.12828 1.19306 1.04410 0.39602 0.38779 0.25975 1.15916 0.83119 0.82805 0.68542 1.07781 1.01823 1.01578 0.32867 0.19121 0.17620 1.15916 0.83119 0.82806 0.68540 1.07742 1.01829 1.01611 0.32790 0.19142 0.17676 1.17431 0.81421 0.72339 0.62035 0.86736 0.89918 0.88556 0.07391 0.16941 0.15652 1.17431 0.81421 0.72339 0.62035 0.86738 0.89916 0.88557 0.07392 0.16940 0.15652 1.17431 0.81421 0.72351 0.62181 0.86502 0.90059 0.88681 0.06560 0.16714 0.15548 1.17431 0.81421 0.72351 0.62181 0.86502 0.90058 0.88683 0.06563 0.16708 0.15551 1.17430 0.81423 0.72343 0.61655 0.86800 0.90315 0.88365 0.07394 0.16588 0.15301 1.17430 0.81423 0.72343 0.61654 0.86802 0.90308 0.88369 0.07405 0.16578 0.15304 1.17430 0.81422 0.72493 0.61948 0.85423 0.90858 0.89537 0.04834 0.17663 0.15789 1.17430 0.81422 0.72494 0.61945 0.85428 0.90851 0.89537 0.04838 0.17647 0.15792 1.17433 0.81424 0.73284 0.64321 0.89301 0.79196 0.94431 0.11215 0.09818 0.20391 1.17433 0.81424 0.73283 0.64325 0.89288 0.79207 0.94435 0.11200 0.09825 0.20394 1.17451 0.81427 0.79162 0.18213 0.80149 0.85344 0.84182 0.11551 0.00016 0.05511 1.17451 0.81427 0.79162 0.18210 0.80168 0.85342 0.84163 0.11528 0.00014 0.05547 1.17474 0.81368 0.73257 0.98150 0.87718 0.82609 0.76621 0.22547 0.12902 0.17550 1.17474 0.81368 0.73258 0.98142 0.87789 0.82576 0.76584 0.22595 0.12881 0.17521 0.51375 0.29256 0.51359 0.29099 0.51359 0.29098 0.51375 0.29257 0.51353 0.29431 0.51332 0.28815 0.51353 0.29433 0.51332 0.28812 0.51370 0.30014 0.51354 0.27793 0.51354 0.27797 0.51370 0.30013 0.51226 0.28027 0.51154 0.25011 0.51226 0.28028 0.51155 0.25021 0.50978 0.23378 0.51437 0.27016 0.51436 0.27014 0.50977 0.23376 0.48906 0.18636 0.48905 0.18637 0.50227 0.13903 0.50227 0.13904 Mulliken charges: 1 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 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.001060 0.025119 0.025178 0.001006 -0.240998 -0.240993 -0.311725 -0.311726 -0.384209 -0.384208 -0.374469 -0.374478 -0.376132 -0.376182 -0.373972 -0.373834 -0.408136 -0.408145 0.369950 0.369876 -0.701969 -0.701886 0.193697 0.195417 0.195424 0.193683 0.192152 0.198528 0.192143 0.198550 0.186160 0.208531 0.208493 0.186172 0.207473 0.238344 0.207460 0.238240 0.256441 0.215470 0.215492 0.256466 0.324587 0.324574 0.358693 0.358683 0.00000 -2.48472971e-03 2.57219890e-03 2.49831761e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0063 0.0065 0.0006 0.0091 -202.0868 -160.5431 -165.0787 -8.3921 24.8534 -9.9479 -26.1839 15.3598 10.8242 -8.3921 24.8534 -9.9479 -9.7542 18.4468 9.0531 -2.0460 7.7760 4.4527 -3.3968 6.7046 3.7439 -0.9411 -36184.2904 -2330.9501 -1109.9556 -395.5370 -701.4716 -954.2815 -159.0836 -1269.8153 -156.9213 -6172.5090 -6171.7054 -595.3019 -521.0630 -470.0708 -265.9739 0 -2646.7146928 8.326E-9 4.719E-6 -19.4671048,11.4196125,8.0474923,-6.2393353,18.4779219,-7.396026 C01[X(C14H24Cl4N2O2)] -0.0024847 0.0025722 0.0002498 @ -0.000003434 0.000004988 -0.000013754 -0.000010346 0.000011366 -0.000008280 0.000005185 -0.000004996 0.000006645 0.000001383 -0.000006052 0.000009139 0.000003153 -0.000004265 -0.000003346 -0.000003242 0.000003160 0.000003792 0.000004556 0.000002053 -0.000000812 -0.000006067 0.000001599 0.000002339 -0.000002308 0.000001144 -0.000000015 0.000001909 -0.000001135 0.000000157 0.000002253 -0.000001218 0.000001483 -0.000001327 0.000000748 -0.000001688 -0.000003178 0.000001641 0.000003733 0.000001928 -0.000000791 -0.000003212 0.000001986 -0.000001032 0.000000415 -0.000000368 0.000000426 -0.000001921 -0.000000980 -0.000000875 0.000004008 0.000000735 0.000000884 -0.000005489 -0.000014132 0.000003666 0.000002786 0.000014125 -0.000001180 -0.000003495 0.000022351 -0.000011926 0.000017983 -0.000015549 0.000004918 -0.000011263 0.000000246 0.000002064 0.000000667 0.000000477 0.000001149 -0.000001379 -0.000000543 -0.000000981 0.000001399 -0.000000078 -0.000002203 -0.000000754 -0.000000398 -0.000000564 0.000002936 0.000000101 -0.000001786 0.000000686 0.000000233 0.000000738 -0.000002921 -0.000000135 0.000001769 -0.000000635 0.000000046 0.000002223 0.000001871 0.000000134 0.000000621 -0.000000352 0.000000289 -0.000001214 0.000000708 0.000000179 -0.000002442 -0.000002094 0.000000145 0.000000636 0.000005467 0.000000114 -0.000001696 0.000002092 0.000000267 -0.000000700 -0.000005636 -0.000000316 0.000001652 -0.000001452 -0.000000218 -0.000001455 0.000004423 0.000000419 0.000002441 0.000003544 -0.000000993 -0.000001186 -0.000003507 0.000000375 -0.000000581 -0.000004120 -0.000000383 0.000002632 -0.000000419 0.000002456 -0.000004502 0.000001036 -0.000001278 0.000000962 -0.000002988 0.000000228 -0.000000699 0.000002222 369.9739999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,21,22,19,20,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:13.3,14.3,21.1,22.1/rA:46ClClClClO1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s7s15;s8s16;s5s7;s6s8;s1s2s19;s3s4s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s8;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000246380 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C14H24Cl4N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 369.9739999999998 0 1 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,21,22,19,20,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:13.3,14.3,21.1,22.1/rA:46ClClClClO1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s7s15;s8s16;s5s7;s6s8;s1s2s19;s3s4s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s8;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11369.inp" -scrdir="/scratch/" chk=000246380-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000246380 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 35 35 35 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000046 0.115984 0.023863 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.398346e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2146.9042153562 300 672 300 103 103 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 46 46 46 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9739999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,21,22,19,20,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:13.3,14.3,21.1,22.1/rA:46ClClClClO1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s7s15;s8s16;s5s7;s6s8;s1s2s19;s3s4s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s8;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.076162 0.000000 14.829879 13.286525 0.000000 16.796434 14.825698 3.076140 0.000000 3.934695 3.537028 13.544093 15.269503 0.000000 15.273201 13.540475 3.536642 3.934913 14.672201 0.000000 3.112464 3.414647 12.402848 14.440579 2.340100 13.393282 0.000000 14.441083 12.397923 3.414924 3.112299 13.389179 2.340122 12.422915 0.000000 7.690475 6.088328 7.238348 9.116436 6.772770 7.935189 5.514009 6.924903 0.000000 9.117099 7.234369 6.092818 7.689862 7.930660 6.777067 6.924429 5.514581 1.545338 0.000000 7.099621 5.595305 8.052580 9.925261 5.551955 9.202791 4.525576 8.033710 1.545068 2.580333 0.000000 9.925412 8.046644 5.597725 7.098845 9.197595 5.555615 8.032870 4.525827 2.580329 1.545066 3.962651 0.000000 5.750044 4.760890 9.317458 11.365581 4.520036 10.412738 3.095938 9.421434 2.581168 3.963534 1.545393 5.161494 0.000000 11.365881 9.312255 4.763269 5.749223 10.407545 4.522919 9.420734 3.096191 3.963538 2.581175 5.161506 1.545397 6.508153 0.000000 5.569170 4.845540 10.289648 12.291104 3.464599 11.692514 2.519484 10.575820 3.957639 5.152785 2.572508 6.500270 1.544073 7.733951 0.000000 12.290749 10.282642 4.845962 5.568766 11.686659 3.466634 10.574760 2.519488 5.152794 3.957652 6.500290 2.572517 7.733955 1.544073 9.057611 0.000000 4.538335 4.671989 11.597724 13.728181 2.880296 12.938761 1.477079 11.957822 5.173044 6.513736 3.966411 7.753319 2.592032 9.080451 1.547211 10.325773 0.000000 13.727937 11.591325 4.672166 4.538204 12.932908 2.880376 11.956865 1.477061 6.513758 5.173071 7.753348 3.966434 9.080466 2.592055 10.325781 1.547215 11.661508 0.000000 2.860258 2.794260 13.268492 15.112507 1.268696 14.198274 1.367436 13.069336 6.274260 7.571971 5.234401 8.715304 4.008366 10.030760 3.277870 11.214859 2.483361 12.542934 0.000000 15.114891 13.264753 2.794193 2.860327 14.196954 1.268694 13.071788 1.367441 7.574712 6.277013 8.718730 5.236510 10.034034 4.010145 11.218810 3.278918 12.546772 2.483377 13.823536 0.000000 1.883917 1.876854 14.111442 15.868845 2.410248 14.703056 2.473425 13.614670 6.924589 8.219293 6.136894 9.192291 4.968336 10.526317 4.585104 11.588568 3.862975 12.937156 1.536360 14.405678 0.000000 15.871655 14.108932 1.876787 1.883963 14.703165 2.410229 13.617701 2.473441 8.221995 6.927347 9.196053 6.138688 10.529834 4.969798 11.593148 4.585751 12.941540 3.862988 14.406723 1.536371 15.123092 0.000000 7.859319 6.641054 6.995443 9.169299 7.264441 7.724455 5.711924 7.023353 1.110219 2.179517 2.181074 2.807866 2.812643 4.249312 4.253586 5.264949 5.296589 6.688366 6.658532 7.483531 7.329927 8.087964 0.000000 7.127633 5.366251 8.015912 9.749009 6.605939 8.293605 5.332357 7.315555 1.110144 2.180076 2.179594 2.809043 2.808626 4.252057 4.243273 5.272775 5.296500 6.688021 5.992961 8.025934 6.410268 8.834504 1.776594 0.000000 9.749916 8.012914 5.371764 7.127082 8.290251 6.610996 7.315541 5.333159 2.180086 1.110145 2.809409 2.179623 4.252264 2.808597 5.273308 4.243501 6.688447 5.296715 8.024061 5.996306 8.832620 6.413663 2.534368 3.095525 0.000000 9.170123 6.992557 6.646341 7.858865 7.719239 7.268099 7.022789 5.712560 2.179506 1.110219 2.807506 2.181046 4.249099 2.812693 5.264404 4.253391 6.687903 5.296440 7.480554 6.661069 8.085389 7.332742 3.094777 2.534625 1.776594 0.000000 7.894977 6.570284 7.522850 9.496933 6.053196 9.082411 5.102806 7.911407 2.180315 2.809799 1.110192 4.251416 2.180744 5.279954 2.804580 6.679300 4.245893 7.837511 5.868216 8.520043 6.935871 8.816699 2.536261 3.095499 2.581606 3.131973 0.000000 7.168755 5.280140 8.478602 10.056130 5.247542 9.569258 4.676473 8.170095 2.180050 2.809170 1.109842 4.250706 2.178011 5.280494 2.792017 6.683654 4.248421 7.835343 5.103090 8.998361 5.957822 9.504466 3.096256 2.534684 3.133398 2.578968 1.776342 0.000000 9.496850 7.515851 6.572026 7.894126 9.076234 6.055884 7.910195 5.102765 2.809844 2.180290 4.251185 1.110193 5.279819 2.180728 6.678871 2.804255 7.837142 4.245627 8.515874 5.869628 8.812153 6.937074 3.132643 2.581259 3.095503 2.536115 4.786393 4.443664 0.000000 10.055991 8.471812 5.281440 7.168009 9.564659 5.251987 8.169274 4.676734 2.809125 2.180078 4.250943 1.109841 5.280608 2.178025 6.684043 2.792347 7.835653 4.248712 8.995128 5.105459 9.500564 5.959584 2.579316 3.132728 2.534836 3.096257 4.444383 4.785385 1.776341 0.000000 5.975618 5.453789 9.130436 11.409320 5.223832 10.257596 3.432473 9.497916 2.813691 4.254288 2.179249 5.284410 1.110991 6.690762 2.183891 7.815135 2.821508 9.211963 4.584066 9.969001 5.519912 10.427528 2.588176 3.139374 4.444948 4.786537 2.530600 3.093629 5.465735 5.167484 0.000000 4.980053 3.799893 9.925996 11.871208 4.275466 10.679624 2.769760 9.703764 2.802250 4.243827 2.175840 5.271106 1.109317 6.679471 2.180840 7.805706 2.839522 9.197678 3.561863 10.370345 4.230703 11.006601 3.128605 2.572088 4.779658 4.434972 3.092689 2.530339 5.153347 5.451083 1.781462 0.000000 11.871889 9.921897 3.803082 4.979173 10.675709 4.278906 9.703628 2.770203 4.243979 2.802545 5.271597 2.175831 6.679802 1.109320 7.806353 2.180889 9.198210 2.839674 10.368034 3.564173 11.004025 4.232669 4.434965 4.779608 2.572368 3.129185 5.153974 5.451770 3.092672 2.530099 6.805796 7.024259 0.000000 11.409815 9.126160 5.456797 5.974610 10.251693 5.225889 9.497009 3.432725 4.254106 2.813371 5.283902 2.179240 6.690395 1.110991 7.814446 2.183865 9.211366 2.821448 9.965425 4.585419 10.424102 5.521190 4.786565 4.444921 3.138781 2.587871 5.465032 5.166831 2.530814 3.093632 7.045582 6.805465 1.781466 0.000000 6.550280 5.940362 9.888783 11.953946 4.210368 11.606725 3.446308 10.489782 4.252311 5.276784 2.805289 6.686943 2.183370 7.819483 1.108916 9.193848 2.160280 10.395442 4.209284 11.072898 5.603767 11.302340 4.455056 4.783984 5.161312 5.447129 2.579825 3.116417 7.037828 6.817220 2.542813 3.098253 7.733648 7.942285 0.000000 5.641189 4.466146 10.641672 12.413128 2.945890 11.993849 2.771722 10.692631 4.255979 5.283939 2.817984 6.689430 2.186475 7.825344 1.106906 9.199491 2.169977 10.398182 3.052916 11.450028 4.328704 11.853637 4.795920 4.441490 5.468662 5.159978 3.149222 2.581092 6.809727 7.044709 3.102439 2.535345 7.942807 7.747796 1.776903 0.000000 11.953028 9.880550 5.940584 6.549976 11.599622 4.211758 10.488049 3.446294 5.276527 4.252010 6.686442 2.805189 7.819050 2.183331 9.193145 1.108919 10.394795 2.160280 11.067937 4.209943 11.296717 5.604187 5.447678 5.160490 4.783913 4.454387 7.037744 6.816067 2.579348 3.116798 7.942833 7.732551 3.098263 2.542773 9.458321 9.295130 0.000000 12.412681 10.634089 4.465410 5.640948 11.988752 2.948930 10.691852 2.771608 5.284167 4.256264 6.689928 2.818059 7.825736 2.186490 9.200146 1.106913 10.398767 2.170004 11.446478 3.054235 11.849126 4.329350 5.160753 5.468084 4.442156 4.795995 6.810878 7.044801 3.148811 2.581516 7.748882 7.942253 2.535385 3.102433 9.296726 9.470137 1.776908 0.000000 4.917912 5.204342 12.281203 14.367749 2.596797 13.803383 2.095281 12.741258 6.082900 7.330894 4.751164 8.650281 3.533401 9.911754 2.181863 11.216489 1.104572 12.503016 2.634896 13.349584 4.134636 13.670410 6.258938 6.264248 7.423115 7.427074 4.890816 4.900364 8.779635 8.774305 3.818862 3.846119 9.971656 9.988938 2.461856 2.491438 11.322997 11.322228 0.000000 4.828914 5.392534 11.470596 13.786705 3.882190 12.844401 2.098192 12.045911 5.323107 6.722233 4.277216 7.866867 2.846843 9.241439 2.193547 10.418363 1.105603 11.794366 3.332267 12.522849 4.555866 12.883424 5.213113 5.511916 6.836745 7.066828 4.453845 4.802384 7.996790 7.792271 2.625202 3.193504 9.316899 9.500205 2.521314 3.093835 10.521516 10.373519 1.792708 0.000000 13.786457 11.464750 5.393491 4.828509 12.837761 3.881720 12.044590 2.098245 6.721955 5.322768 7.866336 4.277093 9.240987 2.846727 10.417635 2.193538 11.793698 1.105611 12.518563 3.332020 12.878919 4.555793 7.066995 6.836278 5.511590 5.212578 7.996361 7.791381 4.453618 4.802524 9.500340 9.316181 3.193470 2.624981 10.521193 10.372184 2.521382 3.093854 12.595706 12.027150 0.000000 14.367047 12.273655 5.203445 4.918311 13.797076 2.595610 12.740052 2.095164 7.330908 6.082917 8.650296 4.751187 9.911755 3.533421 11.216472 2.181883 12.502996 1.104561 13.345289 2.634204 13.665322 4.134163 7.427715 7.422505 6.264579 6.258646 8.780152 8.773810 4.890410 4.900802 9.989721 9.970921 3.846311 3.818746 11.323783 11.321447 2.461803 2.491571 13.382813 12.596531 1.792713 0.000000 2.668098 3.359532 12.422942 14.534133 3.230755 13.212043 1.022564 12.386549 5.477260 6.964089 4.739600 7.917765 3.258262 9.373672 3.128134 10.418023 2.174445 11.856106 2.062758 12.985629 2.592399 13.600554 5.550530 5.179420 7.434450 7.161338 5.406127 5.026408 7.715671 7.967916 3.378963 2.737213 9.720311 9.524000 4.067084 3.536264 10.270552 10.470819 2.959815 2.368661 12.000562 12.573224 0.000000 14.533561 12.418014 3.359986 2.667714 13.206839 3.230761 12.385137 1.022566 6.962866 5.476161 7.916873 4.738314 9.372624 3.257096 10.417332 3.127263 11.855290 2.174421 12.982080 2.062747 13.596786 2.592384 7.159913 7.433129 5.178235 5.549849 7.714857 7.967343 5.404946 5.024895 9.522858 9.719028 2.735803 3.378184 10.270275 10.470149 4.066518 3.535103 12.572651 11.999849 2.369097 2.960130 12.433048 0.000000 2.440403 2.428937 15.012394 16.673706 2.549663 15.623283 3.369991 14.447060 7.852984 9.079320 7.003223 10.085154 5.907811 11.365806 5.374317 12.451035 4.649480 13.757479 2.178594 15.288471 1.095484 16.003503 8.325343 7.339630 9.686795 8.853620 7.773617 6.709499 9.691540 10.456326 6.522806 5.214550 11.848810 11.188393 6.338194 4.972150 12.142333 12.767578 4.708989 5.409599 13.636399 14.500088 3.620474 14.390401 0.000000 16.677880 15.010517 2.428906 2.440424 15.624975 2.549714 14.451752 3.369939 9.083444 7.856901 10.090452 7.006077 11.371024 5.909932 12.457439 5.375517 13.763812 4.649465 15.291022 2.178600 16.004711 1.095487 8.857931 9.689870 7.344367 8.328984 9.697851 10.461477 7.775692 6.712709 11.193774 11.852836 5.217265 6.524395 12.150006 12.773677 6.339040 4.973785 14.507211 13.643067 5.409172 4.708352 14.395743 3.620358 16.910207 0.000000 C14H24Cl4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 369.9739999999998 AuxInfo=1/0/N:9,10,11,12,13,14,15,16,17,18,21,22,19,20,1,2,3,4,7,8,5,6/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16,17,18)(19,20)(21,22)/CRV:13.3,14.3,21.1,22.1/rA:46ClClClClO1O1NNCCCCCCCCCCC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9;s10;s11;s12;s13;s14;s7s15;s8s16;s5s7;s6s8;s1s2s19;s3s4s20;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s7;s8;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4309695 0.0343564 0.0331272 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 19306 NPrTT= 92336 LenC2= 12783 LenP2D= 37393. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 1.29D-03 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 258 258 258 258 258 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -2646.19829749029 -2644.87584087769 1.322456612595 -2646.23032836133 -1.354487483640 -2646.69118682174 -0.460858460410 -2646.70577764718 -0.014590825438 -2646.71103153423 -0.005253887049 -2646.71311305656 -0.002081522336 -2646.71395692297 -0.000843866404 -2646.71450404501 -0.000547122039 -2646.71455645339 -0.000052408379 -2646.71466097493 -0.000104521540 -2646.71466225911 -0.000001284186 -2646.71466152817 0.000000730940 -2646.71466259826 -0.000001070083 -2646.71466278198 -0.000000183722 -2646.71466278285 -0.000000000871 -2646.71466278285 -0.000000000002 -2646.71466278289 -0.000000000043 -2646.71466278 18 2.637503657750e+03 -1.054553283978e+04 3.114410303889e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 292738 IEndB= 292738 NGot= 939524096 MDV= 939338299 LenX= 939338299 LenY= 939247858 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. MDV= 939523332 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 550000000 NMat= 141 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.03D-14 1.00D-09 XBig12= 3.17D+02 5.30D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.03D-14 1.00D-09 XBig12= 1.00D+02 1.29D+00. 138 vectors produced by pass 2 Test12= 2.03D-14 1.00D-09 XBig12= 4.38D-01 4.46D-02. 138 vectors produced by pass 3 Test12= 2.03D-14 1.00D-09 XBig12= 2.73D-04 1.68D-03. 75 vectors produced by pass 4 Test12= 2.03D-14 1.00D-09 XBig12= 2.46D-08 1.66D-05. 5 vectors produced by pass 5 Test12= 2.03D-14 1.00D-09 XBig12= 3.73D-12 1.64D-07. 3 vectors produced by pass 6 Test12= 2.03D-14 1.00D-09 XBig12= 1.61D-15 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 635 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 238.129 -2.060 198.703 -10.866 -2.480 189.081 315.743 -13.418 331.332 -10.959 -23.360 403.239 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4004.400S 2018-01-30T00:41:27.000+01:00 -100.72401 -100.72400 -100.72108 -100.72108 -18.76099 -18.76098 -14.04981 -14.04980 -10.03366 -10.03366 -10.03034 -10.03034 -9.94856 -9.94854 -9.90272 -9.90270 -9.89801 -9.89799 -9.89379 -9.89378 -9.89219 -9.89210 -9.20265 -9.20264 -9.19960 -9.19959 -7.02854 -7.02853 -7.02591 -7.02591 -7.01476 -7.01475 -7.01454 -7.01453 -7.01169 -7.01168 -7.01112 -7.01111 -0.97367 -0.97366 -0.87034 -0.87033 -0.82522 -0.82522 -0.76105 -0.76105 -0.74062 -0.73037 -0.70958 -0.68502 -0.66049 -0.64375 -0.62840 -0.60112 -0.57344 -0.56085 -0.54688 -0.52676 -0.51872 -0.51718 -0.49176 -0.49125 -0.44756 -0.44653 -0.43715 -0.43670 -0.43137 -0.42030 -0.41266 -0.40868 -0.40294 -0.39679 -0.39617 -0.38827 -0.37176 -0.37054 -0.36930 -0.35813 -0.35733 -0.34562 -0.33932 -0.33589 -0.31562 -0.31193 -0.31131 -0.30344 -0.30299 -0.29588 -0.29526 -0.29178 -0.29155 -0.28532 -0.28510 -0.28347 -0.28245 -0.27888 -0.27696 -0.27683 -0.26948 -0.23758 -0.23628 -0.22882 -0.22862 -0.08745 -0.08742 -0.07400 -0.07399 0.01271 0.01273 0.04496 0.04536 0.07424 0.07527 0.08029 0.08140 0.09271 0.10039 0.10472 0.10616 0.12114 0.12306 0.12614 0.12911 0.12993 0.14149 0.14244 0.14763 0.15053 0.15249 0.15591 0.15895 0.16819 0.16931 0.17129 0.17924 0.18201 0.18830 0.18909 0.19780 0.19920 0.21126 0.21305 0.22160 0.22585 0.23185 0.23808 0.24204 0.24964 0.25151 0.27036 0.27102 0.28041 0.28227 0.29185 0.29231 0.29988 0.30006 0.30116 0.30388 0.31369 0.31505 0.32171 0.33010 0.33923 0.34011 0.35122 0.36063 0.36475 0.36984 0.37485 0.37693 0.37799 0.38907 0.41347 0.42337 0.43359 0.44006 0.44509 0.45574 0.46039 0.46892 0.47387 0.47851 0.48654 0.49615 0.49848 0.50671 0.51981 0.52636 0.53553 0.55183 0.55742 0.56853 0.57319 0.58049 0.58824 0.59789 0.60827 0.63051 0.63601 0.65851 0.67286 0.68265 0.68952 0.70456 0.70740 0.71102 0.71412 0.74021 0.74119 0.75053 0.76744 0.78688 0.79314 0.79673 0.81228 0.82143 0.83978 0.85897 0.86787 0.88067 0.89796 0.91747 0.92265 0.93548 0.93565 0.94502 0.94712 0.96753 0.97492 0.98939 1.00259 1.00698 1.01455 1.02409 1.02501 1.04205 1.05948 1.07919 1.10516 1.11317 1.11389 1.12976 1.14054 1.14388 1.15340 1.16384 1.17114 1.17970 1.19445 1.21737 1.22147 1.23887 1.27076 1.30633 1.34895 1.41018 1.41790 1.44893 1.53783 1.67083 1.67191 5.85377 5.85381 5.87515 5.87523 5.87966 5.87985 5.88438 5.88441 5.89003 5.89005 5.90514 5.90518 8.60555 8.60621 8.67078 8.67083 22.35723 22.35810 22.46824 22.51575 22.52845 22.53067 22.55408 22.58035 22.60888 22.63497 22.65532 22.67253 22.68348 22.68655 31.45026 31.45031 41.52998 41.53003 217.48059 217.48141 217.54290 217.54296 1-A. Mulliken charges: 1 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 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.001066 0.025084 0.025143 0.001013 -0.241026 -0.241020 -0.311723 -0.311721 -0.384188 -0.384187 -0.374444 -0.374453 -0.376042 -0.376092 -0.374192 -0.374055 -0.408036 -0.408046 0.370031 0.369953 -0.701949 -0.701866 0.193685 0.195410 0.195416 0.193672 0.192142 0.198515 0.192132 0.198538 0.186137 0.208522 0.208484 0.186149 0.207511 0.238379 0.207498 0.238275 0.256421 0.215456 0.215477 0.256446 0.324560 0.324547 0.358691 0.358681 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl O O N N C C C C C C C C C C C C C C 0.001066 0.025084 0.025143 0.001013 -0.241026 -0.241020 0.012837 0.012826 0.004907 0.004901 0.016213 0.016218 0.018617 0.018542 0.071698 0.071718 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