Gaussian 09 GINC-KIMIK2033 CBGUSER 000216651 EM64L-G09RevD.01 22-Nov-2017 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 210.1665999999999 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,15,16,13,14,12,17,8,11,10,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:42ONCCCCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s1;;s11;s10;s10;s11s13;s11s14;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s14;s15;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12142.inp" -scrdir="/scratch/" chk=000216651.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 000216651 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 8 10 17 41 42 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 28 29 30 31 32 13 14 12 15 16 17 33 34 15 35 16 36 37 38 39 40 1.462 1.3757 1.4928 1.0154 1.0152 1.5348 1.5343 1.1074 1.1074 1.532 1.1076 1.1077 1.5353 1.107 1.107 1.5273 1.1092 1.1092 1.527 1.1077 1.1077 1.1025 1.1026 1.0959 1.0958 1.0959 1.4115 1.3995 1.5022 1.4087 1.3998 1.5401 1.1079 1.1115 1.3889 1.0871 1.3994 1.0838 1.0897 1.0903 1.1112 1.1136 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 17 17 41 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 1 1 1 6 6 28 7 7 7 30 30 31 1 1 13 12 12 15 11 11 11 17 17 33 10 10 15 10 10 16 11 11 13 11 11 14 2 2 2 12 12 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 41 42 42 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 16 16 17 33 34 33 34 34 15 35 35 16 36 36 13 37 37 14 38 38 12 39 40 39 40 40 118.1187 110.2974 110.7898 106.9831 111.3848 109.8951 109.8926 109.8866 109.8842 105.7439 111.1542 109.7453 109.7428 110.0528 110.0475 105.9667 111.4351 110.0133 110.0158 109.7426 109.7444 105.7319 111.006 110.7969 110.8019 109.4944 109.5025 105.067 111.6951 109.8747 109.8766 109.7013 109.7029 105.8213 102.6509 108.6053 108.6226 112.9017 112.8945 110.7104 111.6421 111.1686 111.6398 107.3897 107.3803 107.388 112.7515 125.6223 121.6261 120.1977 120.3815 119.4193 110.5878 110.7798 110.8977 110.3766 109.2455 104.8031 118.7319 119.3993 121.8688 118.4528 121.7981 119.7491 120.7458 119.7109 119.5433 121.024 119.8287 119.1473 109.3745 113.5307 107.7989 109.8357 109.5451 106.6528 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 8 8 41 41 41 42 42 42 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 14 14 1 1 13 13 15 15 15 16 16 16 12 12 16 16 12 12 15 15 11 11 11 33 33 33 34 34 34 10 10 35 35 10 10 36 36 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 8 8 8 10 10 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 16 6 28 29 13 14 12 39 40 12 39 40 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 15 35 15 35 16 36 16 36 17 33 34 17 33 34 13 37 13 37 14 38 14 38 2 39 40 2 39 40 2 39 40 11 37 11 37 11 38 11 38 179.7431 -60.4955 59.9821 -179.5936 0.4606 179.8592 -57.0858 60.8234 -61.8765 61.1784 179.0877 -179.985 58.0416 -58.0201 57.9951 -63.9783 179.96 -57.97 -179.9434 63.995 -179.9939 58.0535 -58.0373 -57.9691 -179.9217 63.9874 57.9862 -63.9664 179.9428 -179.9939 58.1206 -58.0946 -58.1994 179.9151 63.6999 58.2185 -63.667 -179.8822 -179.9945 -58.0149 58.0227 -57.8854 64.0941 -179.8682 57.8921 179.8717 -64.0907 179.9687 63.2385 -63.2841 -57.3889 -174.119 59.3584 57.3144 -59.4157 174.0617 -60.0891 -179.9868 60.1194 177.8316 57.934 -61.9598 61.9936 -57.904 -177.7979 -179.9831 0.0835 -0.0349 -179.9683 179.9741 -0.0729 0.0328 179.9859 -90.5375 32.1705 148.1088 89.0312 -148.2607 -32.3225 179.7151 -0.3418 0.1422 -179.9147 -179.7167 0.278 -0.1446 179.8501 -175.6033 59.1744 -57.6548 61.4539 -63.7683 179.4025 -53.2775 -178.4997 64.6711 -0.0536 -179.9968 179.8781 -0.0651 0.0581 -179.9366 -179.896 0.1093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 232 252 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 8860 LenP2D= 27862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.03D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 232 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00074 0.00171 0.00239 0.00300 0.00308 0.00316 0.00373 0.00408 0.00409 0.00903 0.01509 0.01769 0.02005 0.02026 0.02057 0.02082 0.02093 0.02099 0.02104 0.02124 0.02151 0.03415 0.03427 0.03476 0.03484 0.03598 0.04111 0.04162 0.04771 0.04781 0.04812 0.04825 0.04866 0.05385 0.05436 0.05484 0.05562 0.05600 0.05689 0.08216 0.08360 0.08393 0.08411 0.08423 0.08780 0.09269 0.11061 0.12118 0.12215 0.12247 0.12263 0.12275 0.12568 0.12782 0.13603 0.15650 0.15876 0.15998 0.16000 0.16002 0.16021 0.16034 0.16074 0.16171 0.21087 0.21674 0.21903 0.21910 0.21914 0.21928 0.22037 0.22080 0.22991 0.23749 0.24189 0.24793 0.25794 0.27264 0.28944 0.28998 0.29091 0.29388 0.29629 0.29975 0.31644 0.32215 0.32445 0.32467 0.32532 0.32685 0.32719 0.32825 0.32845 0.32847 0.32849 0.32863 0.32875 0.32892 0.32920 0.32947 0.33391 0.33426 0.33790 0.34136 0.34186 0.34497 0.34825 0.34920 0.35338 0.35943 0.37618 0.41042 0.41781 0.44379 0.45000 0.45185 0.45683 0.47254 0.49337 0.53117 RFO step: Lambda=-4.88557649D-09. 1 2 0.00116476 0.00000092 0.00000077 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 R37 R38 R39 R40 R41 R42 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 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 2.78525 2.65663 2.78879 1.93541 1.93735 2.92043 2.91982 2.09753 2.09765 2.92132 2.09811 2.09838 2.92124 2.09834 2.09829 2.89138 2.09196 2.09186 2.91772 2.09624 2.09616 2.09926 2.09910 2.09104 2.08924 2.09107 2.67828 2.67776 2.87258 2.68698 2.67484 2.93365 2.09636 2.08866 2.65941 2.06840 2.67262 2.06722 2.07361 2.07356 2.11163 2.09066 2.05446 2.00195 1.98948 1.95382 1.97566 1.90795 1.90584 1.90823 1.90766 1.85458 1.96874 1.90582 1.90320 1.91315 1.91362 1.85586 1.97717 1.90864 1.90896 1.90510 1.90589 1.85403 1.95598 1.92004 1.92054 1.89931 1.90050 1.86505 1.97130 1.90471 1.90544 1.91201 1.91237 1.85433 1.87151 1.91261 1.91403 1.93735 1.93438 1.89392 1.93715 1.94679 1.93671 1.88125 1.87779 1.88136 2.01645 2.17592 2.09080 2.11495 2.11377 2.05386 1.96160 1.92247 1.94077 1.89271 1.87634 1.86655 2.09209 2.06962 2.12146 2.08326 2.11484 2.08507 2.12017 2.08355 2.07943 2.12619 2.08026 2.07672 1.92750 1.99477 1.88885 1.89170 1.89686 1.86107 3.12379 -1.05503 1.02219 -3.13987 -0.00350 2.91538 -1.22953 0.84101 -1.08286 1.05542 3.12595 3.13029 0.99858 -1.02247 0.99865 -1.13305 3.12908 -1.02353 3.12796 1.10690 3.12183 0.99270 -1.03096 -1.02988 3.12417 1.10052 0.99348 -1.13565 3.12388 3.10411 0.98862 -1.06171 -1.05150 3.11619 1.06586 0.97956 -1.13593 3.09692 3.13876 -1.01326 1.00660 -1.01332 1.11785 3.13771 1.00665 3.13782 -1.12551 3.12738 1.03878 -1.06718 -1.02842 -3.11702 1.06021 0.99853 -1.09007 3.08715 -1.04776 3.13728 1.03929 3.10835 1.01021 -1.08778 1.08050 -1.01764 -3.11563 3.13766 0.00073 0.00102 -3.13591 -3.13637 -0.00077 -0.00022 3.13539 -1.47400 0.63858 2.70468 1.62928 -2.54133 -0.47523 3.10540 -0.04584 0.00084 3.13280 -3.10460 0.04221 -0.00002 -3.13639 -3.11040 0.97525 -1.04090 1.04322 -1.15431 3.11272 -0.96914 3.11651 1.10036 -0.00135 -3.13333 3.13543 0.00346 -0.00028 3.13610 -3.13599 0.00039 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00015 0.00014 0.00016 0.00049 0.00052 0.00053 0.00050 0.00053 0.00054 0.00047 0.00050 0.00051 0.00008 0.00007 0.00007 0.00008 0.00008 0.00008 0.00008 0.00007 0.00007 0.00050 0.00044 0.00055 0.00049 0.00042 0.00054 0.00049 0.00043 0.00054 0.00016 0.00017 0.00017 0.00014 0.00016 0.00016 0.00017 0.00018 0.00019 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00001 0.00003 0.00081 0.00082 0.00077 0.00087 0.00088 0.00083 0.00006 0.00007 0.00001 0.00001 -0.00008 -0.00010 -0.00002 -0.00005 0.00001 0.00002 0.00002 -0.00005 -0.00004 -0.00004 0.00005 0.00006 0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00004 -0.00001 0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00002 0.00003 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0.00029 0.00033 0.00029 0.00030 0.00035 0.00031 0.00026 0.00030 0.00026 0.00005 0.00005 0.00005 0.00005 0.00004 0.00004 0.00006 0.00005 0.00005 -0.00007 -0.00007 0.00002 0.00002 0.00008 0.00004 -0.00002 -0.00006 0.00017 0.00019 0.00017 0.00015 0.00016 0.00014 -0.00007 -0.00002 -0.00004 0.00000 0.00007 0.00004 0.00005 0.00002 -0.00009 -0.00010 -0.00004 -0.00007 -0.00008 -0.00002 -0.00013 -0.00014 -0.00008 0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00001 0.00002 0.00004 -0.00011 0.00001 -0.00010 -0.00004 -0.00003 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00016 0.00009 0.00013 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00005 0.00004 -0.00003 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00000 0.00005 -0.00002 -0.00006 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00003 -0.00002 0.00000 0.00004 -0.00006 -0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00004 0.00008 -0.00004 -0.00003 -0.00002 0.00033 0.00033 0.00034 -0.00016 -0.00024 0.00067 0.00062 0.00067 0.00111 0.00106 0.00111 0.00039 0.00036 0.00036 0.00039 0.00036 0.00037 0.00040 0.00037 0.00037 0.00023 0.00022 0.00024 0.00022 0.00021 0.00024 0.00021 0.00020 0.00022 0.00078 0.00083 0.00084 0.00080 0.00085 0.00086 0.00078 0.00082 0.00084 0.00015 0.00015 0.00015 0.00015 0.00015 0.00015 0.00014 0.00014 0.00013 0.00079 0.00077 0.00085 0.00079 0.00077 0.00084 0.00075 0.00073 0.00080 0.00021 0.00022 0.00022 0.00019 0.00020 0.00020 0.00023 0.00023 0.00024 -0.00007 -0.00008 0.00001 0.00000 0.00007 0.00006 -0.00002 -0.00003 0.00098 0.00100 0.00094 0.00102 0.00104 0.00097 0.00000 0.00004 -0.00003 0.00001 -0.00001 -0.00006 0.00003 -0.00002 -0.00008 -0.00008 -0.00002 -0.00012 -0.00013 -0.00006 -0.00008 -0.00008 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00000 0.00005 0.00001 0.00006 2.78514 2.65664 2.78869 1.93537 1.93731 2.92041 2.91984 2.09753 2.09764 2.92133 2.09812 2.09838 2.92123 2.09834 2.09829 2.89143 2.09197 2.09186 2.91771 2.09624 2.09616 2.09926 2.09911 2.09103 2.08924 2.09107 2.67827 2.67775 2.87256 2.68697 2.67484 2.93363 2.09639 2.08867 2.65943 2.06839 2.67261 2.06722 2.07360 2.07355 2.11165 2.09067 2.05450 2.00211 1.98957 1.95396 1.97567 1.90795 1.90585 1.90823 1.90766 1.85457 1.96878 1.90581 1.90320 1.91317 1.91358 1.85585 1.97719 1.90863 1.90896 1.90510 1.90590 1.85402 1.95598 1.92006 1.92055 1.89926 1.90054 1.86502 1.97131 1.90472 1.90545 1.91199 1.91236 1.85431 1.87156 1.91261 1.91408 1.93732 1.93432 1.89390 1.93716 1.94680 1.93672 1.88123 1.87778 1.88135 2.01645 2.17588 2.09084 2.11494 2.11375 2.05389 1.96162 1.92249 1.94075 1.89271 1.87638 1.86649 2.09206 2.06965 2.12146 2.08324 2.11482 2.08510 2.12016 2.08356 2.07942 2.12617 2.08025 2.07676 1.92748 1.99481 1.88893 1.89166 1.89683 1.86104 3.12412 -1.05470 1.02253 -3.14003 -0.00375 2.91605 -1.22890 0.84167 -1.08175 1.05648 3.12706 3.13067 0.99894 -1.02211 0.99904 -1.13269 3.12945 -1.02313 3.12832 1.10727 3.12206 0.99292 -1.03071 -1.02965 3.12439 1.10076 0.99369 -1.13546 3.12410 3.10490 0.98945 -1.06087 -1.05070 3.11704 1.06671 0.98034 -1.13510 3.09776 3.13891 -1.01311 1.00674 -1.01317 1.11801 3.13786 1.00679 3.13796 -1.12538 3.12817 1.03955 -1.06634 -1.02763 -3.11625 1.06105 0.99928 -1.08934 3.08796 -1.04756 3.13750 1.03951 3.10854 1.01041 -1.08758 1.08073 -1.01740 -3.11539 3.13758 0.00065 0.00103 -3.13591 -3.13630 -0.00071 -0.00023 3.13536 -1.47302 0.63958 2.70561 1.63030 -2.54028 -0.47426 3.10539 -0.04579 0.00081 3.13281 -3.10461 0.04216 0.00000 -3.13642 -3.11048 0.97516 -1.04092 1.04310 -1.15444 3.11266 -0.96922 3.11643 1.10035 -0.00133 -3.13335 3.13546 0.00344 -0.00028 3.13615 -3.13598 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.004853 0.001165 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.133734e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 1 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 17 17 8 10 17 41 42 4 5 18 19 6 20 21 7 22 23 8 24 25 9 26 27 28 29 30 31 32 13 14 12 15 16 17 33 34 15 35 16 36 37 38 39 40 1.4739 1.4058 1.4758 1.0242 1.0252 1.5454 1.5451 1.11 1.11 1.5459 1.1103 1.1104 1.5459 1.1104 1.1104 1.5301 1.107 1.107 1.544 1.1093 1.1092 1.1109 1.1108 1.1065 1.1056 1.1065 1.4173 1.417 1.5201 1.4219 1.4155 1.5524 1.1093 1.1053 1.4073 1.0946 1.4143 1.0939 1.0973 1.0973 1.1174 1.1063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 17 17 41 4 4 4 5 5 18 3 3 3 6 6 20 3 3 3 7 7 22 4 4 4 8 8 24 5 5 5 9 9 26 1 1 1 6 6 28 7 7 7 30 30 31 1 1 13 12 12 15 11 11 11 17 17 33 10 10 15 10 10 16 11 11 13 11 11 14 2 2 2 12 12 39 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 10 41 42 42 5 18 19 18 19 19 6 20 21 20 21 21 7 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 6 28 29 28 29 29 30 31 32 31 32 32 13 14 14 15 16 16 17 33 34 33 34 34 15 35 35 16 36 36 13 37 37 14 38 38 12 39 40 39 40 40 117.7116 114.7032 113.9889 111.9458 113.197 109.3177 109.1964 109.3336 109.3011 106.2597 112.8006 109.1953 109.0452 109.6156 109.6423 106.3329 113.2834 109.357 109.3756 109.154 109.1996 106.2281 112.0691 110.01 110.0388 108.8224 108.8909 106.8593 112.9471 109.1318 109.1737 109.5499 109.5708 106.2452 107.2298 109.5844 109.666 111.0017 110.8317 108.5136 110.9904 111.543 110.9654 107.7875 107.5892 107.7942 115.5341 124.6711 119.7941 121.1774 121.1101 117.6777 112.3913 110.1493 111.1981 108.4444 107.5062 106.9452 119.8679 118.5806 121.5509 119.3618 121.1715 119.4659 121.4767 119.3783 119.1426 121.8217 119.1903 118.9873 110.4378 114.2921 108.2229 108.3865 108.6818 106.6314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 8 8 41 41 41 42 42 42 5 5 5 18 18 18 19 19 19 4 4 4 18 18 18 19 19 19 3 3 3 20 20 20 21 21 21 3 3 3 22 22 22 23 23 23 4 4 4 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 1 1 14 14 1 1 13 13 15 15 15 16 16 16 12 12 16 16 12 12 15 15 11 11 11 33 33 33 34 34 34 10 10 35 35 10 10 36 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 8 8 8 10 10 17 17 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 16 16 16 6 28 29 13 14 12 39 40 12 39 40 6 20 21 6 20 21 6 20 21 7 22 23 7 22 23 7 22 23 8 24 25 8 24 25 8 24 25 9 26 27 9 26 27 9 26 27 1 28 29 1 28 29 1 28 29 30 31 32 30 31 32 30 31 32 15 35 15 35 16 36 16 36 17 33 34 17 33 34 13 37 13 37 14 38 14 38 2 39 40 2 39 40 2 39 40 11 37 11 37 11 38 11 178.9801 -60.4486 58.5672 -179.9012 -0.2008 167.0391 -70.4466 48.1861 -62.0432 60.471 179.1038 179.3522 57.2147 -58.5833 57.2186 -64.9189 179.2831 -58.6438 179.2187 63.4207 178.8678 56.8773 -59.0696 -59.0075 179.002 63.0551 56.9223 -65.0682 178.9849 177.8525 56.6439 -60.8318 -60.2467 178.5447 61.069 56.1249 -65.0837 177.4406 179.8374 -58.0556 57.6737 -58.0588 64.0482 179.7775 57.6767 179.7837 -64.487 179.1856 59.5178 -61.1451 -58.924 -178.5918 60.7453 57.2116 -62.4563 176.8809 -60.0325 179.7529 59.5468 178.0955 57.8809 -62.3252 61.9083 -58.3063 -178.5124 179.7744 0.0419 0.0583 -179.6742 -179.701 -0.0439 -0.0125 179.6446 -84.4538 36.5879 154.9665 93.3511 -145.6072 -27.2286 177.9261 -2.6262 0.0483 179.496 -177.8806 2.4186 -0.0013 -179.7021 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1665999999999 AuxInfo=1/0/N:9,7,5,3,4,6,15,16,13,14,12,17,8,11,10,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:42ONCCCCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s1;;s11;s10;s10;s11s13;s11s14;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s14;s15;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.816800 0.000000 4.862008 12.514031 0.000000 3.728857 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13229 0.85935 0.94320 0.90113 0.98648 1.25258 1.21036 0.16335 0.41766 0.38894 1.15943 0.83100 0.84682 0.79156 0.90186 0.95238 1.19588 0.16708 0.14952 0.54038 1.17429 0.81421 0.72451 0.61204 0.86484 0.90388 0.89293 0.04369 0.18284 0.16269 1.17428 0.81423 0.72299 0.61251 0.86726 0.90366 0.89410 0.05866 0.17714 0.16060 1.17430 0.81422 0.72521 0.60570 0.86616 0.90204 0.89176 0.04032 0.17858 0.16026 1.17427 0.81416 0.72414 0.62180 0.85663 0.91446 0.89945 0.05375 0.18488 0.16138 1.17429 0.81427 0.72491 0.59934 0.86096 0.90470 0.89475 0.04985 0.17626 0.15998 1.17441 0.81408 0.74770 0.62829 0.80122 0.90931 0.87975 0.06171 0.17423 0.14499 1.17423 0.81433 0.72642 0.67288 0.89468 0.91394 0.91035 0.17492 0.21768 0.20965 1.17441 0.81401 0.77811 0.27917 0.78353 0.86793 0.90558 -0.07017 0.08976 0.01791 1.17434 0.81400 0.75339 0.37996 0.90868 0.83140 0.86728 -0.16275 0.03325 -0.09726 1.17424 0.81416 0.72289 0.67969 0.87671 0.89055 0.91794 0.12164 0.14110 0.21170 1.17432 0.81406 0.74887 0.53926 0.92569 0.83752 0.87963 0.05784 0.21934 0.20235 1.17427 0.81411 0.74529 0.51472 0.93607 0.84896 0.87736 0.06487 0.22726 0.17214 1.17437 0.81402 0.75269 0.53137 0.93279 0.82471 0.86986 0.12207 0.20652 0.16398 1.17436 0.81397 0.74955 0.55526 0.92176 0.82763 0.87764 0.07629 0.22094 0.20084 1.17439 0.81428 0.73458 0.61785 0.78581 0.90887 0.91317 0.05778 0.18713 0.22535 0.51471 0.28825 0.51469 0.28812 0.51478 0.29000 0.51475 0.28981 0.51489 0.29319 0.51491 0.29329 0.51099 0.27164 0.51103 0.27190 0.51493 0.28766 0.51494 0.28774 0.51779 0.27128 0.51768 0.27055 0.51513 0.27171 0.51561 0.26542 0.51512 0.27164 0.51419 0.28652 0.50913 0.26281 0.51563 0.23093 0.52122 0.22749 0.52014 0.24376 0.51926 0.24196 0.51656 0.28087 0.51378 0.26088 0.51249 0.22458 0.51209 0.23449 0.9565 -0.6389 0.6562 1.3243 -98.0915 -104.7735 -105.0536 -1.7206 -12.9305 0.2078 4.5480 -2.1340 -2.4141 -1.7206 -12.9305 0.2078 -119.2173 42.0657 -18.4838 -22.4568 35.9948 103.6555 -15.1749 18.1084 0.3401 6.6001 -15037.1670 -436.7106 -396.7372 -85.8906 -730.1405 -10.8657 -73.0773 38.0881 -61.7727 -2575.0027 -2661.0777 -138.5146 -162.8223 -25.1830 -22.9008 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1665999999999 AuxInfo=1/0/N:9,7,5,3,4,6,15,16,13,14,12,17,8,11,10,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:42ONCCCCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s1;;s11;s10;s10;s11s13;s11s14;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s14;s15;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.940795 0.000000 4.992999 12.702387 0.000000 3.815350 11.285745 1.545426 0.000000 6.349635 13.828833 1.545100 2.580074 0.000000 2.418549 10.210426 2.574837 1.545897 3.959165 0.000000 7.574468 15.230815 2.581714 3.963826 1.545855 5.156533 0.000000 1.473890 8.798255 3.933727 2.551132 5.131068 1.530054 6.478124 0.000000 8.906813 16.379895 3.959977 5.155802 2.575791 6.498730 1.543991 7.706618 0.000000 1.405828 6.569072 6.299210 5.002937 7.578477 3.739310 8.874897 2.464911 10.152123 0.000000 4.258307 3.844290 9.091537 7.711547 10.285932 6.563505 11.647573 5.171051 12.857502 2.855605 0.000000 5.777521 2.487543 10.591402 9.189022 11.755191 8.075418 13.137849 6.661943 14.321006 4.375214 1.520103 0.000000 2.388043 5.991166 7.365463 6.197228 8.737564 4.796864 9.943757 3.738584 11.292544 1.417287 2.468188 3.862245 0.000000 2.500142 6.020394 6.815758 5.361538 7.908526 4.403865 9.323241 2.900663 10.466146 1.417010 2.472819 3.866038 2.452023 0.000000 3.689897 4.675248 8.680571 7.436009 10.004214 6.106233 11.261886 4.908227 12.573337 2.444542 1.421890 2.563274 1.407302 2.822234 0.000000 3.765048 4.703072 8.228935 6.766913 9.301320 5.809857 10.728808 4.314003 11.849568 2.444054 1.415463 2.556891 2.814698 1.414289 2.427967 0.000000 6.498304 1.475763 11.261996 9.863899 12.411748 8.764807 13.796654 7.373783 14.967524 5.144784 2.553151 1.552419 4.603830 4.665820 3.363230 3.437137 0.000000 5.104873 12.805576 1.109965 2.180659 2.180578 2.796462 2.819627 4.231167 4.254847 6.454897 9.278422 10.784350 7.411434 7.104271 8.760968 8.510393 11.342465 0.000000 5.105105 12.965167 1.110027 2.179132 2.180203 2.805816 2.802817 4.214133 4.245275 6.438086 9.242950 10.750841 7.406592 7.063129 8.744543 8.463371 11.532645 1.775988 0.000000 4.133528 11.151029 2.179302 1.110274 2.801683 2.185155 4.252022 2.801794 5.269260 5.189072 7.770017 9.204640 6.441885 5.380762 7.608329 6.747261 9.738724 2.540316 3.094236 0.000000 4.122618 11.329709 2.177456 1.110416 2.810116 2.185606 4.244882 2.769735 5.270192 5.159460 7.721496 9.160062 6.424933 5.323000 7.579623 6.684968 9.954778 3.094042 2.526150 1.777397 0.000000 6.535432 13.853367 2.181202 2.801577 1.110395 4.247981 2.179231 5.236216 2.802623 7.677035 10.285469 11.723808 8.897269 7.872655 10.106691 9.231518 12.473117 3.096756 2.543297 3.109635 2.573669 0.000000 6.548830 13.725350 2.181422 2.819034 1.110368 4.252826 2.179803 5.267374 2.800325 7.707572 10.336630 11.774751 8.915006 7.930685 10.136502 9.296477 12.318028 2.530347 3.096657 2.583560 3.152869 1.776237 0.000000 2.637595 10.538294 2.801882 2.187802 4.252278 1.107020 5.270209 2.158592 6.679945 3.969990 6.776522 8.289047 4.854734 4.787828 6.195148 6.147406 9.111383 3.105538 2.576293 3.103065 2.557293 4.459124 4.790477 0.000000 2.624413 10.300062 2.835147 2.188130 4.267936 1.106965 5.309810 2.159438 6.705990 3.969909 6.788415 8.293700 4.847793 4.803302 6.195980 6.165907 8.829772 2.602782 3.174453 2.530512 3.103409 4.799805 4.449503 1.778109 0.000000 7.642405 15.440996 2.808895 4.244127 2.178118 5.270459 1.109284 6.644012 2.181896 8.966081 11.756551 13.256575 9.967701 9.495318 11.303657 10.898839 14.009393 3.147459 2.572593 4.779388 4.422454 2.531079 3.093458 5.148845 5.497138 0.000000 7.651418 15.325156 2.806548 4.254575 2.178628 5.271919 1.109238 6.667023 2.182131 8.990214 11.799748 13.300229 9.980896 9.542402 11.327975 10.952937 13.870284 2.588392 3.116685 4.455290 4.782338 3.093407 2.535342 5.434899 5.191133 1.774643 0.000000 2.122274 8.561915 4.264475 2.813503 5.289615 2.189397 6.705840 1.110881 7.830542 2.758523 5.190728 6.617321 4.077377 2.858240 5.106110 4.210336 7.142359 4.472747 4.788830 2.606624 3.117391 5.444550 5.190058 3.093382 2.529110 7.042939 6.847406 0.000000 2.123246 8.845214 4.247721 2.823879 5.287882 2.187180 6.681927 1.110797 7.819091 2.746373 5.166968 6.604568 4.069087 2.830626 5.091083 4.181037 7.485935 4.788482 4.411551 3.186909 2.583863 5.157084 5.502597 2.514192 3.091999 6.776270 7.041599 1.803210 0.000000 9.088123 16.334809 4.283303 5.320189 2.844589 6.719066 2.198251 7.838833 1.106530 10.288802 12.939774 14.379297 11.468354 10.525709 12.718054 11.889000 14.931593 4.472628 4.810436 5.199467 5.503778 3.169051 2.616022 7.069349 6.856849 3.108378 2.547110 7.805739 8.008418 0.000000 9.771403 17.357888 4.779915 6.096219 3.539446 7.353078 2.204501 8.637341 1.105576 11.057033 13.804710 15.283340 12.144979 11.443996 13.455864 12.838608 15.933056 4.947140 4.930490 6.263055 6.256242 3.817746 3.818403 7.452718 7.490995 2.528814 2.531791 8.805248 8.781602 1.787217 0.000000 9.076790 16.439359 4.282039 5.307633 2.840421 6.714444 2.197947 7.814898 1.106547 10.263489 12.895601 14.333970 11.453126 10.477971 12.692303 11.833926 15.056984 4.818053 4.473076 5.476761 5.187259 2.613827 3.158551 6.847626 7.089905 2.549182 3.108400 7.974230 7.770006 1.785742 1.787307 0.000000 6.244309 2.721161 11.149406 9.804024 12.376757 8.604456 13.712282 7.261914 14.946232 4.881510 2.168671 1.109348 4.117442 4.598268 2.736930 3.401769 2.174947 11.334733 11.214843 9.917673 9.773314 12.346011 12.473551 8.693680 8.815293 13.755728 13.868457 7.350926 7.192988 15.067860 15.878468 14.959069 0.000000 6.288005 2.671022 10.908224 9.454226 11.980805 8.464541 13.408702 6.991922 14.519469 4.892651 2.178850 1.105272 4.624973 4.109182 3.444868 2.708886 2.159610 11.194818 11.080696 9.447404 9.308769 11.856445 11.985239 8.695899 8.796013 13.537790 13.649715 6.914835 6.781955 14.566666 15.512997 14.456150 1.779609 0.000000 2.565372 6.762830 7.277966 6.287912 8.733966 4.785305 9.818834 4.036106 11.237789 2.165874 3.466211 4.750424 1.094552 3.434527 2.188733 3.909079 5.410484 7.217676 7.230987 6.628656 6.629000 8.982339 8.981703 4.701300 4.683914 9.779475 9.775580 4.507418 4.505563 11.466627 12.021073 11.466862 4.844091 5.588931 0.000000 2.791653 6.776835 6.308533 4.788857 7.249043 4.114186 8.722111 2.595773 9.764897 2.193004 3.453659 4.728598 3.451615 1.093927 3.915982 2.172318 5.476025 6.697834 6.643747 4.712190 4.635945 7.136498 7.210678 4.627201 4.651235 8.956124 9.014899 2.370294 2.332130 9.780719 10.780826 9.721035 5.531701 4.791209 4.346605 0.000000 4.552801 4.547316 9.527271 8.356386 10.902152 6.961283 12.103343 5.868023 13.457554 3.434235 2.180982 2.769113 2.165322 3.919482 1.097305 3.425619 3.410597 9.547647 9.537163 8.565858 8.542902 11.042508 11.065496 6.970050 6.969015 12.104400 12.122663 6.107888 6.093026 13.628151 14.305776 13.608122 2.554432 3.778819 2.514537 5.013247 0.000000 4.661727 4.596590 8.782706 7.270531 9.727652 6.492813 11.205480 4.964741 12.228792 3.433825 2.173142 2.757920 3.911946 2.169874 3.425396 1.097279 3.537787 9.134012 9.073591 7.161958 7.084993 9.577086 9.658610 6.894999 6.921196 11.422785 11.490822 4.732492 4.697022 12.218496 13.254345 12.148794 3.716912 2.487671 5.006268 2.484166 4.336984 0.000000 6.280283 2.187081 11.100302 9.776931 12.322373 8.583242 13.647824 7.293563 14.878084 5.009203 2.756390 2.180136 4.264073 4.822468 3.085884 3.806209 1.117426 11.080568 11.360081 9.669328 9.981705 12.475644 12.240150 8.913304 8.521703 13.852427 13.639131 7.089707 7.552769 14.850106 15.805606 15.043088 2.533363 3.078315 4.904955 5.725820 2.925949 4.172815 0.000000 6.363291 2.103085 10.899128 9.466504 11.965090 8.483857 13.383796 7.064422 14.489693 5.057409 2.786425 2.175828 4.790161 4.392881 3.754998 3.229157 1.106328 10.982178 11.265571 9.230017 9.562694 12.027979 11.785086 8.952027 8.547364 13.674574 13.460692 6.681040 7.194970 14.383660 15.479178 14.580304 3.083551 2.494452 5.675926 5.047472 4.059353 3.146520 1.783329 0.000000 8.573020 1.024174 13.247002 11.830778 14.344528 10.790597 15.750863 9.389844 16.875807 7.236208 4.644245 3.406205 6.696886 6.671331 5.442056 5.402498 2.118990 13.303251 13.574203 11.615730 11.921500 14.406641 14.173279 11.191168 10.818435 16.017777 15.807335 9.056528 9.499643 16.772436 17.858678 16.967239 3.716241 3.570663 7.446229 7.373742 5.316470 5.241780 2.618159 2.393242 0.000000 8.329860 1.025199 13.203756 11.820003 14.386724 10.670314 15.758816 9.292788 16.953496 6.958899 4.186512 2.764683 6.216664 6.541032 4.835244 5.232917 2.111663 13.304180 13.394006 11.763877 11.859712 14.409796 14.346360 10.906965 10.759568 15.909105 15.850229 9.159055 9.326335 16.960948 17.911126 17.011654 2.567641 3.033484 6.894983 7.375965 4.498894 5.232536 2.550966 2.993477 1.698465 0.000000 2.2608516 0.0882318 0.0863305 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= 202 202 202 202 202 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11628 NPrTT= 57723 LenC2= 8771 LenP2D= 27566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.38D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -715.171453016073 -715.298314827564 -0.126861811491 -715.556773685403 -0.258458857838 -715.556708383549 0.000065301854 -715.573782045617 -0.017073662068 -715.574700831600 -0.000918785984 -715.574719986915 -0.000019155314 -715.574728702336 -0.000008715421 -715.574741506578 -0.000012804242 -715.574741581288 -0.000000074711 -715.574741636146 -0.000000054858 -715.574741688328 -0.000000052182 -715.574741691675 -0.000000003346 -715.574741691762 -0.000000000087 -715.574741691795 -0.000000000033 -715.574741691780 0.000000000015 -715.574741692 16 7.123695290806e+02 -3.857836737990e+03 1.332823596347e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.76326317e-01 -2.51377892e-01 2.58184464e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009174328 0.001902155 0.002956587 0.010828586 -0.002933398 0.001271424 -0.000302150 -0.003368701 -0.004595049 0.000692562 0.002725734 0.003684586 0.001561515 0.003392040 0.004677200 0.000865594 -0.003359892 -0.004548495 0.001005803 -0.000229979 -0.000260536 0.000264050 0.010154830 0.013681068 0.006108367 0.000884801 0.001646230 -0.002541230 0.007725307 0.010425806 -0.008927919 0.004892737 -0.003484442 -0.004958386 -0.000306998 -0.006650549 -0.000116454 -0.001221849 -0.000716772 0.002807044 -0.002903803 -0.002511553 -0.004298380 0.001770653 0.003194139 -0.001638948 -0.003143767 -0.003656892 -0.008082168 -0.004891653 -0.007803444 -0.000187348 -0.001608490 0.000922096 -0.000013062 0.001347030 -0.001286051 0.000298654 -0.001436728 0.000916652 0.000474790 0.001242046 -0.001060706 0.000042482 0.001712612 -0.001367709 -0.000147255 -0.001826785 0.001242742 -0.000958192 -0.001467273 -0.003129996 -0.001023489 -0.002524676 -0.002306126 -0.000823573 0.000959303 -0.000736471 -0.000961276 -0.000918044 0.000654908 0.003005480 -0.004942616 -0.002520439 0.003123438 -0.001231885 -0.005233120 -0.001046404 -0.006763303 0.000378193 0.006405134 0.001459065 0.002422710 -0.000542069 0.002370045 -0.006412044 -0.000706857 -0.000410944 0.003712183 -0.000054981 -0.003807697 0.003775521 0.003236212 0.001981667 0.002781259 0.005037235 -0.003014694 -0.003831147 -0.003776212 0.002572881 0.002125358 -0.002389976 -0.001661385 -0.003438306 0.001861238 0.001882845 0.002485802 -0.001368716 0.004676179 0.000380988 -0.005964954 -0.013567509 0.002203322 -0.005962512 0.013890141 0.000011073 0.013890141 0.004173990 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.583158393296 -715.583188477485 -0.000030084189 -715.583188517051 -0.000000039567 -715.583188569578 -0.000000052527 -715.583188581313 -0.000000011734 -715.583188582412 -0.000000001100 -715.583188582458 -0.000000000046 -715.583188582479 -0.000000000021 -715.583188582 8 7.117348861062e+02 -3.830512480453e+03 1.319547892806e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063499. IVT= 166474 IEndB= 166474 NGot= 939524096 MDV= 643857418 LenX= 643857418 LenY= 643808577 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.780934 -13.966439 -9.954358 -9.947737 -9.914476 -9.900615 -9.898654 -9.898233 -9.897579 -9.894677 -9.894536 -9.893647 -9.889028 -9.888029 -9.887998 -9.886789 -9.879170 -0.956600 -0.792290 -0.768535 -0.732573 -0.709015 -0.690679 -0.670906 -0.660505 -0.627664 -0.602257 -0.560248 -0.547385 -0.535347 -0.519204 -0.512345 -0.507855 -0.470583 -0.441435 -0.437091 -0.420351 -0.415108 -0.412987 -0.392480 -0.383634 -0.382588 -0.375506 -0.369912 -0.369025 -0.361726 -0.346949 -0.336148 -0.331117 -0.329178 -0.317092 -0.309636 -0.301037 -0.299218 -0.297918 -0.288400 -0.281848 -0.281296 -0.273860 -0.272511 -0.265992 -0.259433 -0.219292 -0.181924 -0.168295 -0.030979 -0.016898 0.056892 0.068188 0.079999 0.086339 0.091939 0.099380 0.102577 0.109979 0.114726 0.120079 0.126218 0.138674 0.139359 0.143530 0.146255 0.154499 0.156720 0.159382 0.164388 0.166839 0.172486 0.176299 0.177653 0.179406 0.185756 0.190245 0.191329 0.194292 0.198866 0.204155 0.213367 0.215858 0.222438 0.223784 0.235986 0.242555 0.246031 0.249194 0.258809 0.271597 0.275865 0.279257 0.280282 0.297500 0.302278 0.304644 0.306994 0.314052 0.316469 0.326840 0.329870 0.332252 0.336449 0.348913 0.351177 0.355487 0.365968 0.372497 0.376750 0.385681 0.397860 0.401275 0.410985 0.416486 0.423917 0.432466 0.435209 0.438150 0.448947 0.454724 0.474239 0.481718 0.487049 0.490418 0.499529 0.505225 0.514252 0.524841 0.544619 0.550526 0.555851 0.561904 0.601014 0.630030 0.635096 0.641476 0.663844 0.701949 0.726049 0.747709 0.757244 0.778103 0.836336 0.841529 0.869381 0.891582 0.896948 0.918451 0.930707 0.945167 0.951985 0.954603 0.970137 0.971475 0.985528 0.988424 0.991382 1.004860 1.007740 1.047978 1.059521 1.061593 1.078302 1.084452 1.095215 1.097410 1.105598 1.111382 1.140101 1.152584 1.153425 1.159158 1.176823 1.184611 1.200056 1.208991 1.216608 1.281912 1.286207 1.312066 1.367943 1.400739 1.428578 1.489354 1.525751 1.814104 22.314187 22.484646 22.524212 22.544226 22.577871 22.585254 22.589454 22.627951 22.646272 22.659933 22.676731 22.682759 22.684545 22.722315 22.793170 31.468056 41.576478 29.116087 22.050196 15.956987 15.958751 15.960369 15.955750 15.954709 15.954684 15.955113 15.954462 15.958397 15.956844 15.958170 15.958961 15.956673 15.958252 15.957725 2.524477 1.752124 1.539933 1.358907 1.434565 1.526731 1.576106 1.486465 1.621659 1.564028 1.467763 1.498075 1.493142 1.231633 1.289986 1.375705 1.419593 1.243706 0.889681 1.275899 0.907569 1.300927 1.278963 1.000532 1.149757 1.340082 1.154623 1.251645 1.182189 1.099136 1.380109 1.226504 1.120894 1.231004 1.350137 1.346917 1.242904 1.245065 1.293594 1.070426 1.177673 1.015403 1.724112 1.725340 1.526226 1.132711 1.683372 1.617324 1.368376 1.630652 1.944663 1.155244 1.028649 1.081355 0.983299 1.180807 1.459671 1.210067 1.089476 1.149169 1.188605 1.201102 1.240674 1.073152 1.183316 1.188504 1.323130 1.218206 1.253019 1.304002 1.203561 1.455108 1.287774 0.855379 1.202346 1.297152 1.268611 1.108941 1.310259 1.301499 1.304629 1.399849 1.487535 1.758506 1.279618 1.660607 1.362616 1.410052 1.642560 1.254245 1.289941 1.293760 1.492603 1.176951 1.106510 1.241608 1.164267 1.492713 1.402644 1.429890 1.580985 1.660952 1.669060 1.400850 1.638893 1.479819 1.703143 1.594589 1.544382 1.783933 2.154461 1.894833 1.982522 1.991620 2.040963 1.453033 2.027328 2.221945 2.213422 2.377260 2.081144 1.793504 1.732520 2.489167 2.300099 2.543978 1.839518 1.861422 2.034195 2.140054 2.010608 1.674690 2.218305 2.935102 1.921120 2.676598 2.076294 1.801253 2.185127 2.163029 2.299566 2.355422 2.978488 2.787247 2.889645 2.945556 2.792160 2.846565 2.919349 2.956814 3.215749 3.165357 3.012353 2.850699 2.416229 3.016408 2.848584 3.091901 3.052754 3.047867 2.534969 2.910886 2.940799 2.579535 2.613390 2.557631 2.678888 2.746012 2.576079 2.605491 2.653590 2.555614 2.558349 2.674517 2.567375 2.831133 2.835836 2.697223 2.728159 3.030037 2.769142 2.779919 2.953447 2.923506 2.889285 5.358999 57.408932 57.414245 57.411129 57.411487 57.401904 57.407474 57.409705 57.400584 57.396849 57.384891 57.380735 57.379137 57.372466 57.397456 57.383113 80.073646 105.841667 7.117348861062D+02 PT2533.400S 2017-11-22T03:58:41.000+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 O N C 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 H -0.255349 -0.535909 -0.375921 -0.385452 -0.358542 -0.404921 -0.359292 -0.335702 -0.709078 0.359773 0.497724 -0.550633 -0.398880 -0.375048 -0.392388 -0.418233 -0.419206 0.197037 0.197185 0.195220 0.195433 0.191920 0.191796 0.217366 0.217074 0.197415 0.197322 0.210929 0.211770 0.213159 0.218972 0.213239 0.199287 0.228060 0.253442 0.251290 0.236100 0.238779 0.202576 0.225342 0.262925 0.253420 0.00000 -9.90062 -9.89865 -9.89823 -9.89758 -9.89468 -9.89454 -9.89365 -9.88903 -9.88803 -9.88800 -9.88679 -9.87917 -0.95660 -0.79229 -0.76854 -0.73257 -0.70902 -0.69068 -0.67091 -0.66051 -0.62766 -0.60226 -0.56025 -0.54739 -0.53535 -0.51920 -0.51234 -0.50785 -0.47058 -0.44143 -0.43709 -0.42035 -0.41511 -0.41299 -0.39248 -0.38363 -0.38259 -0.37551 -0.36991 -0.36902 -0.36173 -0.34695 -0.33615 -0.33112 -0.32918 -0.31709 -0.30964 -0.30104 -0.29922 -0.29792 -0.28840 -0.28185 -0.28130 -0.27386 -0.27251 -0.26599 -0.25943 -0.21929 -0.18192 -0.16830 -0.03098 -0.01690 0.05689 0.06819 0.08000 0.08634 0.09194 0.09938 0.10258 0.10998 0.11473 0.12008 0.12622 0.13867 0.13936 0.14353 0.14625 0.15450 0.15672 0.15938 0.16439 0.16684 0.17249 0.17630 0.17765 0.17941 0.18576 0.19024 0.19133 0.19429 0.19887 0.20415 0.21337 0.21586 0.22244 0.22378 0.23599 0.24255 0.24603 0.24919 0.25881 0.27160 0.27587 0.27926 0.28028 0.29750 0.30228 0.30464 0.30699 0.31405 0.31647 0.32684 0.32987 0.33225 0.33645 0.34891 0.35118 0.35549 0.36597 0.37250 0.37675 0.38568 0.39786 0.40127 0.41099 0.41649 0.42392 0.43247 0.43521 0.43815 0.44895 0.45472 0.47424 0.48172 0.48705 0.49042 0.49953 0.50523 0.51425 0.52484 0.54462 0.55053 0.55585 0.56190 0.60101 0.63003 0.63510 0.64148 0.66384 0.70195 0.72605 0.74771 0.75724 0.77810 0.83634 0.84153 0.86938 0.89158 0.89695 0.91845 0.93071 0.94517 0.95199 0.95460 0.97014 0.97148 0.98553 0.98842 0.99138 1.00486 1.00774 1.04798 1.05952 1.06159 1.07830 1.08445 1.09521 1.09741 1.10560 1.11138 1.14010 1.15258 1.15342 1.15916 1.17682 1.18461 1.20006 1.20899 1.21661 1.28191 1.28621 1.31207 1.36794 1.40074 1.42858 1.48935 1.52575 1.81410 22.31419 22.48465 22.52421 22.54423 22.57787 22.58525 22.58945 22.62795 22.64627 22.65993 22.67673 22.68276 22.68455 22.72232 22.79317 31.46806 41.57648 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 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|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 1.13233 0.85935 0.94407 0.90947 0.96846 1.25313 1.20748 0.17565 0.42297 0.39487 1.15930 0.83123 0.83134 0.76368 0.90437 0.94576 1.22792 0.16900 0.15800 0.58083 1.17431 0.81422 0.72407 0.61890 0.85638 0.90126 0.89431 0.04459 0.17567 0.16419 1.17430 0.81425 0.72284 0.62004 0.85837 0.90141 0.89341 0.05903 0.16812 0.15747 1.17432 0.81424 0.72476 0.61251 0.85900 0.89826 0.89232 0.04038 0.17281 0.16283 1.17427 0.81418 0.72382 0.62391 0.84995 0.91560 0.90258 0.04914 0.18709 0.16633 1.17431 0.81428 0.72454 0.60712 0.85279 0.90089 0.89538 0.05266 0.17139 0.16264 1.17442 0.81412 0.74470 0.62798 0.79811 0.90592 0.87627 0.05613 0.16931 0.14608 1.17426 0.81436 0.72495 0.68434 0.88916 0.90612 0.90353 0.17796 0.21314 0.20766 1.17446 0.81404 0.77580 0.30893 0.77540 0.85919 0.89660 -0.07200 0.10052 0.01934 1.17439 0.81403 0.75309 0.40186 0.90138 0.82146 0.86177 -0.15397 0.04202 -0.10866 1.17427 0.81416 0.72353 0.67874 0.86691 0.89199 0.91498 0.11684 0.14824 0.21136 1.17434 0.81410 0.74803 0.55008 0.91317 0.83386 0.88126 0.04698 0.22251 0.20052 1.17431 0.81413 0.74573 0.52867 0.92946 0.83886 0.87023 0.06813 0.22704 0.15514 1.17440 0.81405 0.75187 0.54769 0.92286 0.81977 0.86631 0.12782 0.20759 0.15025 1.17440 0.81400 0.74936 0.57071 0.91277 0.81823 0.87707 0.07434 0.22659 0.20664 1.17438 0.81431 0.73420 0.60907 0.78772 0.91177 0.90836 0.05137 0.18767 0.20971 0.51343 0.29415 0.51336 0.29502 0.51341 0.29572 0.51334 0.29832 0.51341 0.29948 0.51340 0.29868 0.51180 0.27446 0.51175 0.27336 0.51408 0.29031 0.51410 0.29022 0.51458 0.28130 0.51461 0.28185 0.51091 0.27930 0.51134 0.27245 0.51090 0.27940 0.51319 0.29208 0.51155 0.26019 0.51249 0.24114 0.51722 0.23728 0.51648 0.25331 0.51632 0.25232 0.51482 0.28712 0.51625 0.26417 0.50290 0.22211 0.50311 0.23584 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 O N C 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 H -0.267774 -0.571443 -0.367903 -0.369244 -0.351423 -0.406868 -0.356016 -0.313051 -0.695488 0.347720 0.492644 -0.541025 -0.384858 -0.351695 -0.382604 -0.424108 -0.388570 0.192427 0.191626 0.190872 0.188342 0.187113 0.187921 0.213734 0.214892 0.195614 0.195678 0.204130 0.203537 0.209789 0.216206 0.209695 0.194727 0.228267 0.246372 0.245502 0.230220 0.231357 0.198061 0.219582 0.274987 0.261055 0.00000 2.53021633e-01 -3.47029043e-01 1.04864157e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6431 -0.8821 0.2665 1.1237 -91.8770 -104.8106 -106.4069 -0.0180 -10.2558 0.3607 9.1545 -3.7791 -5.3754 -0.0180 -10.2558 0.3607 -161.5828 35.5158 -24.8641 -27.9427 19.0773 81.9220 -10.2039 17.5674 -2.2692 0.9647 -14855.6233 -451.5799 -418.2571 58.4861 -554.0694 20.2514 -85.0660 52.2352 -71.8956 -2605.8601 -2783.4783 -148.5429 -139.5362 -14.0120 -28.9458 0 -715.5831886 7.707E-9 7.485E-6 6.8061425,-2.8096982,-3.9964443,-0.0133695,-7.6249675,0.2681853 C01 [X(C15H25N1O1)] 0.2530216 -0.347029 0.1048642 @ 0.000001976 -0.000002345 -0.000027744 0.000006134 -0.000002648 0.000034971 -0.000006395 -0.000000883 -0.000006036 0.000003137 0.000004534 0.000005768 0.000005165 -0.000000634 0.000002524 0.000013648 -0.000003173 -0.000010228 -0.000000566 -0.000004108 -0.000007518 -0.000020607 0.000007608 0.000010703 -0.000005771 0.000000111 0.000003681 0.000001633 -0.000002343 0.000004718 0.000005650 0.000001318 0.000005341 0.000002344 -0.000014903 0.000010497 0.000003521 0.000010302 0.000000169 0.000000736 -0.000003542 0.000000718 -0.000005506 0.000006004 -0.000009684 -0.000001652 -0.000007540 -0.000005011 -0.000024672 0.000004806 -0.000010602 0.000000661 0.000008097 -0.000001358 -0.000000071 0.000001370 -0.000008018 0.000000099 -0.000002085 0.000003971 0.000000171 -0.000006312 -0.000000292 -0.000000416 -0.000008713 -0.000000582 -0.000000686 -0.000001400 0.000005691 -0.000006493 0.000004414 -0.000007391 0.000002465 0.000011111 0.000000089 0.000000331 0.000001047 -0.000007629 0.000001457 0.000008189 -0.000000243 -0.000002268 0.000001766 0.000008002 0.000004702 -0.000007604 -0.000004866 0.000000852 -0.000002423 0.000006553 0.000002045 -0.000002000 -0.000001270 0.000001529 -0.000009062 0.000000483 -0.000002630 0.000002797 -0.000008311 -0.000000599 -0.000005201 -0.000001798 0.000000444 0.000009883 -0.000011035 0.000001760 -0.000006310 0.000006031 -0.000000065 0.000006910 -0.000008240 -0.000001885 -0.000010032 0.000007415 0.000005051 0.000007423 0.000009845 0.000005616 -0.000000100 0.000011991 0.000003008 0.000009660 0.000005264 0.000006145 -0.000003987 -0.000006571 210.1665999999999 AuxInfo=1/0/N:9,7,5,3,4,6,15,16,13,14,12,17,8,11,10,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:42ONCCCCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s1;;s11;s10;s10;s11s13;s11s14;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s14;s15;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000216651 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C15H25NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:9,7,5,3,4,6,15,16,13,14,12,17,8,11,10,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:42ONCCCCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s1;;s11;s10;s10;s11s13;s11s14;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s14;s15;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22767.inp" -scrdir="/scratch/" chk=000216651-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 000216651 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000127 0.000044 0.080063 0.026625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.301712e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1083.6464997757 220 508 220 65 65 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 42 42 42 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 0 210.1665999999999 AuxInfo=1/0/N:9,7,5,3,4,6,15,16,13,14,12,17,8,11,10,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:42ONCCCCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s1;;s11;s10;s10;s11s13;s11s14;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s14;s15;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.940795 0.000000 4.992999 12.702388 0.000000 3.815350 11.285745 1.545426 0.000000 6.349635 13.828833 1.545100 2.580075 0.000000 2.418549 10.210426 2.574838 1.545897 3.959166 0.000000 7.574468 15.230815 2.581714 3.963826 1.545855 5.156533 0.000000 1.473890 8.798255 3.933727 2.551131 5.131069 1.530054 6.478125 0.000000 8.906813 16.379896 3.959977 5.155803 2.575791 6.498731 1.543991 7.706619 0.000000 1.405828 6.569072 6.299210 5.002937 7.578477 3.739309 8.874897 2.464911 10.152123 0.000000 4.258307 3.844290 9.091538 7.711547 10.285932 6.563505 11.647573 5.171051 12.857502 2.855605 0.000000 5.777521 2.487542 10.591403 9.189022 11.755191 8.075418 13.137849 6.661944 14.321006 4.375214 1.520103 0.000000 2.388043 5.991166 7.365464 6.197228 8.737564 4.796864 9.943758 3.738584 11.292544 1.417287 2.468188 3.862245 0.000000 2.500142 6.020394 6.815759 5.361539 7.908527 4.403865 9.323242 2.900663 10.466146 1.417010 2.472818 3.866038 2.452023 0.000000 3.689897 4.675249 8.680571 7.436008 10.004214 6.106232 11.261885 4.908227 12.573336 2.444541 1.421890 2.563274 1.407301 2.822234 0.000000 3.765049 4.703072 8.228935 6.766914 9.301321 5.809857 10.728809 4.314004 11.849569 2.444055 1.415462 2.556891 2.814697 1.414289 2.427967 0.000000 6.498304 1.475763 11.261996 9.863899 12.411749 8.764808 13.796654 7.373783 14.967524 5.144784 2.553151 1.552419 4.603830 4.665820 3.363231 3.437137 0.000000 5.104873 12.805576 1.109966 2.180659 2.180578 2.796463 2.819627 4.231167 4.254847 6.454898 9.278422 10.784351 7.411435 7.104271 8.760968 8.510394 11.342465 0.000000 5.105106 12.965168 1.110027 2.179133 2.180204 2.805817 2.802817 4.214134 4.245275 6.438087 9.242951 10.750841 7.406593 7.063130 8.744543 8.463372 11.532646 1.775988 0.000000 4.133528 11.151030 2.179302 1.110274 2.801683 2.185156 4.252022 2.801794 5.269259 5.189072 7.770017 9.204640 6.441886 5.380763 7.608329 6.747262 9.738725 2.540316 3.094237 0.000000 4.122618 11.329709 2.177457 1.110416 2.810116 2.185607 4.244882 2.769735 5.270192 5.159460 7.721496 9.160063 6.424933 5.323000 7.579623 6.684969 9.954779 3.094042 2.526150 1.777397 0.000000 6.535432 13.853368 2.181201 2.801577 1.110395 4.247982 2.179230 5.236216 2.802623 7.677035 10.285469 11.723808 8.897269 7.872656 10.106691 9.231518 12.473118 3.096756 2.543297 3.109634 2.573669 0.000000 6.548831 13.725350 2.181422 2.819034 1.110368 4.252826 2.179804 5.267374 2.800326 7.707572 10.336630 11.774751 8.915006 7.930686 10.136502 9.296478 12.318028 2.530348 3.096658 2.583560 3.152869 1.776237 0.000000 2.637595 10.538294 2.801883 2.187802 4.252278 1.107019 5.270209 2.158592 6.679946 3.969990 6.776522 8.289047 4.854735 4.787828 6.195148 6.147406 9.111383 3.105539 2.576293 3.103065 2.557293 4.459123 4.790477 0.000000 2.624413 10.300063 2.835147 2.188129 4.267935 1.106964 5.309810 2.159438 6.705990 3.969909 6.788415 8.293701 4.847794 4.803303 6.195980 6.165907 8.829773 2.602782 3.174453 2.530512 3.103408 4.799804 4.449503 1.778109 0.000000 7.642405 15.440996 2.808895 4.244127 2.178118 5.270459 1.109284 6.644012 2.181897 8.966081 11.756551 13.256576 9.967701 9.495318 11.303656 10.898839 14.009394 3.147459 2.572593 4.779388 4.422454 2.531079 3.093458 5.148845 5.497138 0.000000 7.651418 15.325157 2.806548 4.254575 2.178628 5.271920 1.109239 6.667023 2.182132 8.990214 11.799748 13.300229 9.980896 9.542402 11.327975 10.952938 13.870285 2.588392 3.116685 4.455290 4.782338 3.093407 2.535343 5.434899 5.191133 1.774643 0.000000 2.122274 8.561916 4.264476 2.813503 5.289615 2.189397 6.705840 1.110880 7.830542 2.758522 5.190727 6.617321 4.077377 2.858240 5.106110 4.210337 7.142360 4.472747 4.788830 2.606625 3.117391 5.444550 5.190058 3.093382 2.529110 7.042939 6.847406 0.000000 2.123245 8.845215 4.247721 2.823879 5.287882 2.187179 6.681926 1.110798 7.819091 2.746373 5.166968 6.604569 4.069087 2.830626 5.091083 4.181038 7.485936 4.788482 4.411551 3.186908 2.583863 5.157084 5.502597 2.514191 3.091999 6.776270 7.041599 1.803210 0.000000 9.088123 16.334810 4.283303 5.320190 2.844589 6.719067 2.198251 7.838833 1.106529 10.288803 12.939774 14.379298 11.468354 10.525710 12.718054 11.889001 14.931594 4.472628 4.810436 5.199467 5.503779 3.169052 2.616023 7.069349 6.856849 3.108378 2.547111 7.805740 8.008418 0.000000 9.771402 17.357888 4.779914 6.096218 3.539446 7.353078 2.204500 8.637341 1.105576 11.057033 13.804710 15.283340 12.144979 11.443996 13.455863 12.838608 15.933056 4.947139 4.930489 6.263054 6.256242 3.817746 3.818403 7.452718 7.490995 2.528814 2.531791 8.805248 8.781601 1.787217 0.000000 9.076790 16.439360 4.282039 5.307634 2.840422 6.714445 2.197947 7.814898 1.106546 10.263489 12.895601 14.333971 11.453127 10.477971 12.692303 11.833927 15.056985 4.818053 4.473076 5.476761 5.187260 2.613827 3.158551 6.847626 7.089905 2.549182 3.108400 7.974231 7.770006 1.785741 1.787306 0.000000 6.244309 2.721161 11.149406 9.804024 12.376757 8.604455 13.712282 7.261914 14.946232 4.881510 2.168670 1.109348 4.117441 4.598267 2.736930 3.401768 2.174947 11.334733 11.214844 9.917673 9.773314 12.346010 12.473550 8.693679 8.815293 13.755728 13.868457 7.350925 7.192988 15.067861 15.878467 14.959069 0.000000 6.288005 2.671022 10.908224 9.454226 11.980805 8.464541 13.408702 6.991922 14.519469 4.892651 2.178849 1.105271 4.624973 4.109182 3.444868 2.708885 2.159610 11.194818 11.080696 9.447405 9.308769 11.856445 11.985239 8.695899 8.796013 13.537790 13.649715 6.914835 6.781955 14.566666 15.512997 14.456150 1.779609 0.000000 2.565371 6.762830 7.277966 6.287912 8.733965 4.785304 9.818834 4.036106 11.237789 2.165874 3.466212 4.750425 1.094553 3.434527 2.188733 3.909079 5.410484 7.217676 7.230987 6.628656 6.629000 8.982339 8.981703 4.701300 4.683914 9.779474 9.775579 4.507418 4.505563 11.466627 12.021072 11.466862 4.844091 5.588932 0.000000 2.791652 6.776835 6.308533 4.788857 7.249043 4.114185 8.722111 2.595772 9.764897 2.193003 3.453658 4.728598 3.451614 1.093927 3.915981 2.172319 5.476025 6.697834 6.643748 4.712190 4.635945 7.136498 7.210678 4.627200 4.651235 8.956124 9.014899 2.370293 2.332130 9.780719 10.780825 9.721036 5.531700 4.791209 4.346604 0.000000 4.552801 4.547316 9.527272 8.356387 10.902152 6.961283 12.103343 5.868023 13.457555 3.434236 2.180983 2.769113 2.165323 3.919482 1.097306 3.425620 3.410597 9.547648 9.537164 8.565859 8.542903 11.042508 11.065497 6.970050 6.969016 12.104401 12.122663 6.107888 6.093026 13.628152 14.305776 13.608122 2.554432 3.778819 2.514537 5.013247 0.000000 4.661727 4.596590 8.782706 7.270531 9.727652 6.492813 11.205480 4.964741 12.228793 3.433825 2.173141 2.757920 3.911945 2.169874 3.425396 1.097279 3.537787 9.134013 9.073592 7.161959 7.084993 9.577087 9.658610 6.894999 6.921196 11.422785 11.490823 4.732492 4.697023 12.218497 13.254345 12.148795 3.716912 2.487671 5.006268 2.484166 4.336984 0.000000 6.280282 2.187081 11.100302 9.776930 12.322373 8.583242 13.647824 7.293562 14.878084 5.009203 2.756390 2.180136 4.264072 4.822467 3.085885 3.806209 1.117426 11.080568 11.360081 9.669328 9.981705 12.475644 12.240149 8.913304 8.521703 13.852426 13.639131 7.089707 7.552769 14.850106 15.805605 15.043089 2.533362 3.078316 4.904954 5.725820 2.925949 4.172815 0.000000 6.363291 2.103085 10.899128 9.466504 11.965090 8.483857 13.383796 7.064421 14.489692 5.057408 2.786425 2.175828 4.790160 4.392880 3.754998 3.229157 1.106329 10.982178 11.265571 9.230017 9.562694 12.027979 11.785086 8.952027 8.547364 13.674574 13.460692 6.681040 7.194971 14.383660 15.479177 14.580304 3.083551 2.494452 5.675926 5.047472 4.059353 3.146519 1.783329 0.000000 8.573020 1.024174 13.247002 11.830778 14.344528 10.790597 15.750863 9.389844 16.875807 7.236208 4.644244 3.406205 6.696885 6.671330 5.442057 5.402498 2.118990 13.303251 13.574203 11.615730 11.921500 14.406641 14.173279 11.191168 10.818435 16.017777 15.807335 9.056528 9.499644 16.772437 17.858678 16.967239 3.716241 3.570663 7.446229 7.373742 5.316470 5.241779 2.618159 2.393243 0.000000 8.329860 1.025199 13.203756 11.820003 14.386724 10.670314 15.758816 9.292788 16.953496 6.958899 4.186512 2.764683 6.216663 6.541032 4.835245 5.232917 2.111663 13.304180 13.394007 11.763877 11.859712 14.409796 14.346359 10.906965 10.759568 15.909105 15.850228 9.159055 9.326335 16.960948 17.911126 17.011654 2.567641 3.033485 6.894983 7.375965 4.498894 5.232536 2.550966 2.993478 1.698465 0.000000 C15H25NO 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 0 210.1665999999999 AuxInfo=1/0/N:9,7,5,3,4,6,15,16,13,14,12,17,8,11,10,2,1/E:(7,8)(9,10)/CRV:7.3,8.3,9.3,10.3,14.3,15.3/rA:42ONCCCCCCCC3C3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s1;;s11;s10;s10;s11s13;s11s14;s2s12;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;s12;s12;s13;s14;s15;s16;s17;s17;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.2608516 0.0882318 0.0863305 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= 11628 NPrTT= 57723 LenC2= 8771 LenP2D= 27566. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 7.38D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 201 201 201 201 201 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -715.199035199425 -715.318165358264 -0.119130158839 -715.564227550560 -0.246062192296 -715.564090977192 0.000136573369 -715.582104707292 -0.018013730100 -715.583096140194 -0.000991432903 -715.583113116137 -0.000016975943 -715.583122296827 -0.000009180690 -715.583220307501 -0.000098010674 -715.583220395386 -0.000000087885 -715.583220434550 -0.000000039165 -715.583220498936 -0.000000064386 -715.583220502934 -0.000000003998 -715.583220503063 -0.000000000129 -715.583220503071 -0.000000000008 -715.583220503108 -0.000000000037 -715.583220503 16 7.117348773307e+02 -3.830512474766e+03 1.319547877157e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063871. IVT= 166846 IEndB= 166846 NGot= 939524096 MDV= 643857046 LenX= 643857046 LenY= 643808205 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523452 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300909367. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.01D-14 1.00D-09 XBig12= 3.13D+02 1.05D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.01D-14 1.00D-09 XBig12= 1.15D+02 2.89D+00. 126 vectors produced by pass 2 Test12= 1.01D-14 1.00D-09 XBig12= 2.69D-01 4.13D-02. 125 vectors produced by pass 3 Test12= 1.01D-14 1.00D-09 XBig12= 6.47D-05 5.89D-04. 53 vectors produced by pass 4 Test12= 1.01D-14 1.00D-09 XBig12= 4.83D-09 5.52D-06. 3 vectors produced by pass 5 Test12= 1.01D-14 1.00D-09 XBig12= 3.12D-13 9.96D-08. 1 vectors produced by pass 6 Test12= 1.01D-14 1.00D-09 XBig12= 2.91D-16 2.61D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 560 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 263.704 3.160 155.006 1.795 5.875 117.629 355.688 7.476 297.843 9.627 20.403 196.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2205.300S 2017-11-22T04:08:10.000+01:00 -18.78094 -13.96644 -9.95436 -9.94774 -9.91448 -9.90061 -9.89865 -9.89823 -9.89758 -9.89467 -9.89454 -9.89364 -9.88903 -9.88803 -9.88800 -9.88679 -9.87917 -0.95660 -0.79229 -0.76854 -0.73257 -0.70902 -0.69068 -0.67091 -0.66051 -0.62767 -0.60226 -0.56025 -0.54739 -0.53535 -0.51920 -0.51234 -0.50786 -0.47059 -0.44143 -0.43709 -0.42035 -0.41511 -0.41299 -0.39248 -0.38363 -0.38259 -0.37551 -0.36991 -0.36903 -0.36173 -0.34695 -0.33615 -0.33112 -0.32917 -0.31709 -0.30964 -0.30104 -0.29922 -0.29792 -0.28840 -0.28185 -0.28130 -0.27386 -0.27251 -0.26599 -0.25943 -0.21929 -0.18193 -0.16829 -0.03098 -0.01690 0.05688 0.06819 0.08000 0.08634 0.09194 0.09939 0.10258 0.10998 0.11473 0.12008 0.12622 0.13867 0.13936 0.14353 0.14625 0.15449 0.15672 0.15938 0.16438 0.16684 0.17249 0.17630 0.17766 0.17940 0.18576 0.19024 0.19133 0.19429 0.19886 0.20416 0.21337 0.21585 0.22244 0.22378 0.23599 0.24255 0.24603 0.24920 0.25881 0.27161 0.27583 0.27926 0.28028 0.29751 0.30228 0.30464 0.30700 0.31404 0.31646 0.32685 0.32990 0.33225 0.33646 0.34890 0.35116 0.35547 0.36597 0.37249 0.37675 0.38568 0.39786 0.40126 0.41103 0.41651 0.42392 0.43243 0.43520 0.43817 0.44894 0.45473 0.47423 0.48176 0.48705 0.49042 0.49952 0.50522 0.51424 0.52482 0.54461 0.55052 0.55584 0.56190 0.60103 0.63002 0.63506 0.64147 0.66380 0.70193 0.72607 0.74772 0.75724 0.77810 0.83632 0.84152 0.86937 0.89159 0.89694 0.91845 0.93073 0.94517 0.95199 0.95460 0.97014 0.97148 0.98553 0.98842 0.99139 1.00486 1.00774 1.04798 1.05952 1.06157 1.07828 1.08445 1.09521 1.09741 1.10560 1.11139 1.14012 1.15259 1.15345 1.15916 1.17683 1.18462 1.20006 1.20900 1.21661 1.28192 1.28622 1.31207 1.36792 1.40073 1.42858 1.48934 1.52573 1.81408 22.31419 22.48465 22.52421 22.54423 22.57787 22.58525 22.58946 22.62795 22.64627 22.65993 22.67673 22.68276 22.68455 22.72232 22.79317 31.46806 41.57647 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 O N C 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 H -0.267680 -0.571440 -0.367907 -0.369266 -0.351441 -0.406867 -0.355965 -0.313204 -0.695542 0.347578 0.492827 -0.540984 -0.384877 -0.351615 -0.382634 -0.424150 -0.388635 0.192441 0.191619 0.190873 0.188362 0.187124 0.187920 0.213735 0.214906 0.195596 0.195668 0.204180 0.203584 0.209803 0.216217 0.209710 0.194717 0.228237 0.246358 0.245498 0.230193 0.231372 0.198076 0.219586 0.274981 0.261048 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 O N C C C C C C C C C C C C C C C -0.267680 -0.035412 0.016152 0.009969 0.023602 0.021773 0.035299 0.094561 -0.059812 0.347578 0.492827 -0.118030 -0.138519 -0.106118 -0.152441 -0.192777 0.029027 0.00000 2.49214902e-01 -1.90025234e-01 3.11688843e-01 2.63703759e+02 3.15974517e+00 1.55005535e+02 1.79466850e+00 5.87544554e+00 1.17629271e+02 -5.4872 -3.7902 -0.0012 -0.0008 0.0008 10.8221 14.9828 27.8331 39.0854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.4677 27.2642 38.8842 45.8775 50.2711 78.3868 91.6209 103.7158 110.9781 116.0490 145.5405 155.5296 165.7019 203.3455 218.5356 225.1960 233.6847 307.9029 321.3958 356.6626 376.5497 408.7264 413.1745 452.0901 495.0086 525.3413 575.4979 593.9410 634.2940 721.6215 723.0768 737.9893 764.2846 777.0534 792.9366 813.5237 823.7485 839.3861 842.7550 889.6974 919.0975 931.2675 950.0789 962.1412 968.6569 1001.3784 1003.2868 1007.4846 1019.4036 1033.9394 1061.2523 1080.0421 1088.8133 1090.2369 1106.8806 1125.7054 1129.4894 1149.1841 1179.3738 1191.2912 1212.0516 1222.0237 1228.0020 1229.5321 1234.4914 1273.5949 1277.9800 1279.8437 1281.3692 1290.7573 1295.1420 1304.3153 1308.3368 1322.6055 1351.9120 1357.6321 1373.9221 1375.5067 1389.5786 1390.1321 1416.3392 1462.7958 1464.3056 1469.0970 1472.2320 1473.7434 1477.5287 1480.3059 1486.6246 1489.9267 1492.3192 1502.9398 1582.8259 1623.6077 1637.5875 2880.1783 2940.8449 2951.6156 2952.5265 2960.3272 2968.6573 2971.5731 2974.6261 2986.7422 2992.9220 2996.4171 2997.3657 3015.6887 3022.4267 3035.1292 3053.9625 3060.7165 3067.9385 3071.1772 3118.3173 3121.1034 3160.2051 3163.6339 3456.0064 3583.8462 3.9823 3.9986 2.1321 3.1481 2.5719 3.9111 2.1075 1.7978 3.1816 3.1246 1.9272 2.1952 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