Gaussian 09 GINC-KIMIK2019 CBGUSER 000210613 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:17,18,21,19,20,14,13,8,15,16,12,11,5,9,4,10,7,6,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s5;s1s8;s3;s6;s7;s11;s12s13;s10;s10;s1;s1;s15;s16;s19s20;s5;s5;s4;s4;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25017.inp" -scrdir="/scratch/" chk=000210613.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 000210613 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 14 12 12 12 12 12 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 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 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 2 0 0 0 0 0 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 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 R46 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 9 17 18 3 5 6 4 10 7 24 25 8 22 23 7 11 12 9 26 27 28 29 15 16 13 30 14 31 14 32 33 19 34 20 35 36 37 38 39 40 41 21 42 21 43 44 1.5014 1.4934 1.4944 1.3613 1.4892 1.4778 1.523 1.4634 1.5072 1.1052 1.1063 1.5361 1.111 1.1107 1.4276 1.3887 1.3853 1.538 1.1069 1.1096 1.1103 1.1122 1.4056 1.4057 1.4048 1.0876 1.4059 1.0861 1.3968 1.0885 1.0887 1.3968 1.0882 1.3968 1.0893 1.0994 1.1021 1.1017 1.1018 1.0993 1.102 1.3987 1.0888 1.3985 1.0886 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 17 3 3 5 2 2 4 3 3 3 7 7 24 2 2 2 8 8 22 2 2 7 4 4 6 5 5 5 9 9 26 1 1 1 8 8 28 3 3 15 6 6 13 7 7 14 11 11 14 12 12 13 10 10 19 10 10 20 1 1 1 36 36 37 1 1 1 39 39 40 15 15 21 16 16 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 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 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 17 18 18 5 6 6 4 10 10 7 24 25 24 25 25 8 22 23 22 23 23 7 11 11 6 12 12 9 26 27 26 27 27 8 28 29 28 29 29 15 16 16 13 30 30 14 31 31 14 32 32 13 33 33 19 34 34 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 21 42 42 21 43 43 20 44 44 111.2018 110.2973 110.0193 128.0274 108.9972 122.968 111.032 128.5015 120.4662 102.8008 111.8519 111.2317 112.1332 112.1451 106.7838 111.2555 110.2782 109.5101 110.0496 110.0829 105.5074 108.2184 131.3736 120.408 108.9515 130.0516 120.997 110.9884 110.0467 110.3404 110.4571 109.6262 105.2316 109.1439 113.1992 108.2925 110.3468 109.2445 106.5069 120.3523 120.1964 119.4509 118.4218 121.03 120.5481 118.1953 121.3176 120.4871 120.9786 119.3073 119.714 120.9993 119.2767 119.724 120.1045 119.9062 119.9869 120.1393 119.6632 120.1968 114.9883 109.0161 108.8916 108.3355 108.3801 106.9351 108.9414 115.0638 108.9262 108.5348 106.8276 108.239 120.2525 119.8268 119.9207 120.2203 119.843 119.9367 119.8324 120.0702 120.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D114 17 17 17 18 18 18 9 9 9 18 18 18 9 9 9 17 17 17 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 2 10 10 10 2 2 4 4 3 3 24 24 25 25 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 7 7 4 4 6 6 5 5 5 26 26 26 27 27 27 3 3 16 16 3 3 15 15 6 6 30 30 7 7 31 31 11 11 32 32 10 10 34 34 10 10 35 35 15 15 42 42 16 16 43 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 8 28 29 8 28 29 36 37 38 36 37 38 39 40 41 39 40 41 4 10 4 10 8 22 23 8 22 23 7 11 7 11 7 24 25 7 24 25 15 16 15 16 6 12 6 12 6 12 9 26 27 9 26 27 9 26 27 4 12 4 12 13 30 13 30 14 31 14 31 1 28 29 1 28 29 1 28 29 19 34 19 34 20 35 20 35 14 32 14 32 13 33 13 33 12 33 12 33 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 44 -75.6065 47.7065 165.5631 162.0513 -74.6356 43.2209 -61.7873 60.0647 176.3975 60.7156 -177.4325 -61.0996 -61.8324 60.2751 -178.0149 175.1324 -62.7601 58.9499 179.1089 -1.0815 0.0795 179.8891 106.8327 -15.5713 -131.2487 -74.2612 163.3347 47.6573 -0.1103 179.8579 -179.1989 0.7693 -0.0206 -120.5106 120.1769 -179.8477 59.6622 -59.6502 126.993 -53.2541 -53.2132 126.5397 -0.0485 179.9928 120.2479 -59.7108 -119.6137 60.4275 -177.902 -55.3225 60.3696 -55.366 67.2135 -177.0944 60.5126 -176.9079 -61.2158 0.0961 -179.9408 -179.8763 0.0869 179.9572 0.1103 -0.0779 -179.9247 179.9149 -0.1154 -0.0396 179.9302 -171.7284 63.2789 -53.4929 65.9301 -59.0627 -175.8345 -49.5834 -174.5761 68.6521 179.8205 -0.7433 0.0657 179.5019 -179.6814 0.0126 0.0738 179.7677 0.0257 -179.8969 179.8733 -0.0493 -0.0132 179.9665 -179.9832 -0.0035 0.0205 -179.959 179.9428 -0.0367 -0.1576 179.8078 -179.5933 0.372 -0.1222 179.8192 -179.8145 0.1269 0.1094 -179.88 -179.8559 0.1547 0.0307 -179.9799 -179.9106 0.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 251 264 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 13037 LenP2D= 40989. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.21D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 251 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00213 0.00266 0.00397 0.00441 0.00477 0.00544 0.00864 0.01136 0.01357 0.01468 0.01612 0.01689 0.01867 0.01894 0.02034 0.02052 0.02063 0.02077 0.02082 0.02088 0.02104 0.02113 0.02116 0.02122 0.02142 0.02157 0.02165 0.02186 0.02893 0.03540 0.04128 0.04166 0.04774 0.05254 0.05367 0.05547 0.06819 0.06889 0.06990 0.07127 0.07288 0.08162 0.08615 0.09304 0.09504 0.09558 0.11838 0.12687 0.13345 0.15186 0.15913 0.15984 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.16030 0.16035 0.16044 0.16074 0.16159 0.18002 0.18894 0.21488 0.21945 0.21990 0.22006 0.22260 0.22595 0.23299 0.23716 0.23866 0.24107 0.24556 0.24980 0.25005 0.28191 0.28753 0.29284 0.30211 0.30732 0.31632 0.31713 0.32435 0.32546 0.32650 0.32722 0.32866 0.32974 0.33029 0.33187 0.33351 0.33384 0.33479 0.33499 0.33613 0.33746 0.33773 0.34181 0.34596 0.34960 0.34971 0.34978 0.35009 0.35056 0.35075 0.35111 0.35234 0.35776 0.36942 0.37916 0.41533 0.41761 0.41877 0.43948 0.45138 0.45176 0.45705 0.45924 0.46396 0.46938 0.49432 0.52318 RFO step: Lambda=-1.37676305D-07. 1 2 0.00093533 0.00000040 0.00000030 0.00000020 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 R46 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 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 D114 2.80123 2.79069 2.79190 2.62727 2.85663 2.79282 2.89721 2.78872 2.86427 2.09546 2.09398 2.94027 2.08992 2.09692 2.69693 2.67346 2.65297 2.91447 2.09215 2.09018 2.12532 2.09434 2.69779 2.69812 2.67408 2.07095 2.68275 2.07190 2.67831 2.07120 2.07094 2.66417 2.07068 2.66501 2.06724 2.11930 2.08386 2.08754 2.08797 2.11805 2.08807 2.67319 2.07121 2.67268 2.07138 2.07032 1.97933 1.95040 1.94780 2.25555 1.90175 2.12512 1.91454 2.25258 2.11603 1.81061 1.95167 1.94445 1.93877 1.96572 1.85518 1.97947 1.92651 1.89651 1.91215 1.88602 1.85876 1.90519 2.27807 2.09990 1.89238 2.28075 2.10999 1.94667 1.90301 1.92228 1.93414 1.89548 1.86037 1.97933 1.94856 1.87179 1.90521 1.89352 1.86061 2.09925 2.13596 2.04767 2.07208 2.11348 2.09762 2.07312 2.11231 2.09776 2.10795 2.09008 2.08515 2.10330 2.09165 2.08824 2.11933 2.08567 2.07804 2.11622 2.08648 2.07957 1.97458 1.92746 1.90838 1.88777 1.88397 1.87881 1.91465 1.98074 1.91441 1.88402 1.88465 1.88271 2.10041 2.08850 2.09428 2.10319 2.08664 2.09326 2.07930 2.10188 2.10195 -1.12121 1.03983 3.07192 2.94191 -1.18023 0.85186 -1.06181 1.05690 3.12116 1.15961 -3.00486 -0.94061 -0.98195 1.12689 -3.04931 3.06427 -1.11008 0.99691 3.08189 -0.05155 -0.01759 3.13216 1.81589 -0.33733 -2.36958 -1.37254 2.75742 0.72517 0.00395 3.13722 -3.09928 0.03399 0.02361 -2.06712 2.14277 -3.12539 1.06707 -1.00622 2.62878 -0.54001 -0.50384 2.61056 -0.02076 3.13360 2.07873 -1.05009 -2.12562 1.02874 -3.12832 -0.98671 1.04888 -0.96724 1.17437 -3.07322 1.05121 -3.09036 -1.05477 0.01141 -3.14147 -3.12285 0.00746 -3.14003 0.00206 -0.00754 3.13455 3.12622 -0.01357 -0.00125 -3.14104 -2.94932 1.14936 -0.87169 1.21018 -0.97433 -2.99538 -0.82773 -3.01223 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-0.00008 -0.00007 0.00002 0.00012 -0.00010 0.00012 -0.00008 -0.00015 0.00012 0.00011 -0.00003 0.00004 -0.00024 0.00029 -0.00004 0.00001 0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00001 -0.00001 0.00002 -0.00004 -0.00001 0.00005 0.00005 -0.00006 0.00002 0.00001 0.00002 -0.00003 -0.00012 0.00003 -0.00004 0.00001 -0.00004 0.00018 -0.00001 -0.00008 0.00000 -0.00005 0.00021 -0.00005 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00002 0.00074 0.00071 0.00075 0.00085 0.00081 0.00085 0.00012 0.00007 0.00028 0.00007 0.00002 0.00023 0.00052 0.00039 0.00027 0.00067 0.00054 0.00042 -0.00029 0.00059 -0.00040 0.00048 0.00064 0.00056 0.00032 0.00075 0.00068 0.00044 0.00022 0.00028 0.00012 0.00019 0.00042 0.00028 0.00038 -0.00038 -0.00052 -0.00042 -0.00070 -0.00046 0.00027 0.00051 -0.00028 -0.00011 -0.00014 0.00003 -0.00020 -0.00004 0.00006 0.00011 0.00023 0.00010 0.00015 0.00027 0.00030 0.00035 0.00047 0.00005 -0.00009 0.00000 -0.00015 0.00001 0.00001 0.00008 0.00008 -0.00007 -0.00009 0.00011 0.00009 -0.00089 -0.00072 -0.00081 -0.00083 -0.00066 -0.00075 -0.00099 -0.00082 -0.00091 0.00012 0.00017 -0.00012 -0.00007 -0.00020 -0.00032 0.00003 -0.00009 0.00001 -0.00006 0.00001 -0.00006 -0.00002 -0.00011 0.00000 -0.00010 -0.00005 0.00005 0.00003 0.00012 0.00014 0.00009 0.00010 0.00004 0.00002 0.00012 0.00014 0.00024 -0.00008 -0.00014 -0.00003 -0.00009 0.00000 0.00006 -0.00009 -0.00004 2.80119 2.79077 2.79193 2.62750 2.85666 2.79267 2.89716 2.78881 2.86423 2.09548 2.09399 2.94039 2.08984 2.09689 2.69681 2.67355 2.65299 2.91443 2.09210 2.09017 2.12540 2.09434 2.69780 2.69814 2.67402 2.07095 2.68271 2.07192 2.67838 2.07120 2.07094 2.66416 2.07070 2.66500 2.06720 2.11945 2.08384 2.08749 2.08791 2.11821 2.08803 2.67318 2.07120 2.67267 2.07137 2.07033 1.97921 1.95045 1.94777 2.25554 1.90166 2.12522 1.91449 2.25276 2.11590 1.81065 1.95174 1.94438 1.93883 1.96570 1.85510 1.97933 1.92655 1.89649 1.91226 1.88586 1.85894 1.90532 2.27795 2.09989 1.89233 2.28079 2.10999 1.94659 1.90294 1.92229 1.93426 1.89538 1.86049 1.97925 1.94841 1.87191 1.90532 1.89349 1.86065 2.09901 2.13625 2.04762 2.07210 2.11350 2.09759 2.07316 2.11231 2.09771 2.10794 2.09007 2.08517 2.10326 2.09164 2.08829 2.11937 2.08560 2.07806 2.11622 2.08650 2.07954 1.97446 1.92749 1.90834 1.88778 1.88393 1.87899 1.91463 1.98066 1.91441 1.88397 1.88486 1.88266 2.10039 2.08851 2.09428 2.10321 2.08661 2.09327 2.07930 2.10186 2.10197 -1.12047 1.04054 3.07267 2.94276 -1.17942 0.85271 -1.06168 1.05698 3.12144 1.15968 -3.00484 -0.94038 -0.98143 1.12728 -3.04903 3.06494 -1.10954 0.99733 3.08160 -0.05096 -0.01799 3.13264 1.81653 -0.33677 -2.36926 -1.37179 2.75810 0.72560 0.00417 3.13750 -3.09916 0.03417 0.02402 -2.06684 2.14315 -3.12577 1.06655 -1.00664 2.62808 -0.54046 -0.50357 2.61108 -0.02104 3.13349 2.07859 -1.05007 -2.12582 1.02871 -3.12826 -0.98659 1.04911 -0.96714 1.17453 -3.07296 1.05151 -3.09001 -1.05431 0.01147 -3.14156 -3.12285 0.00731 -3.14002 0.00208 -0.00746 3.13463 3.12615 -0.01365 -0.00114 -3.14094 -2.95021 1.14864 -0.87251 1.20935 -0.97499 -2.99614 -0.82872 -3.01305 1.24899 3.13810 -0.02207 0.02211 -3.13806 -3.13797 -0.04300 -0.02257 3.07240 0.00167 -3.13802 -3.14042 0.00308 -0.00469 3.13852 3.13513 -0.00484 0.00447 -3.13875 -3.13903 0.00095 -0.00633 3.13241 -3.12943 0.00931 0.00730 3.13407 -3.08785 0.03892 -0.00973 -3.14063 3.13473 0.00383 0.00925 3.14014 -3.11747 0.01343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000017 0.003865 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.929909e-07 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 R46 1 1 1 2 2 2 3 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 9 17 18 3 5 6 4 10 7 24 25 8 22 23 7 11 12 9 26 27 28 29 15 16 13 30 14 31 14 32 33 19 34 20 35 36 37 38 39 40 41 21 42 21 43 44 1.4823 1.4768 1.4774 1.3903 1.5117 1.4779 1.5331 1.4757 1.5157 1.1089 1.1081 1.5559 1.1059 1.1096 1.4272 1.4147 1.4039 1.5423 1.1071 1.1061 1.1247 1.1083 1.4276 1.4278 1.4151 1.0959 1.4196 1.0964 1.4173 1.096 1.0959 1.4098 1.0958 1.4103 1.0939 1.1215 1.1027 1.1047 1.1049 1.1208 1.105 1.4146 1.096 1.4143 1.0961 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 17 3 3 5 2 2 4 3 3 3 7 7 24 2 2 2 8 8 22 2 2 7 4 4 6 5 5 5 9 9 26 1 1 1 8 8 28 3 3 15 6 6 13 7 7 14 11 11 14 12 12 13 10 10 19 10 10 20 1 1 1 36 36 37 1 1 1 39 39 40 15 15 21 16 16 21 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 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 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 17 18 18 5 6 6 4 10 10 7 24 25 24 25 25 8 22 23 22 23 23 7 11 11 6 12 12 9 26 27 26 27 27 8 28 29 28 29 29 15 16 16 13 30 30 14 31 31 14 32 32 13 33 33 19 34 34 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 21 42 42 21 43 43 20 44 44 113.4072 111.7496 111.601 129.2337 108.962 121.7605 109.6953 129.0633 121.2398 103.7403 111.8223 111.4089 111.0832 112.6276 106.2938 113.4155 110.3808 108.6622 109.5579 108.0612 106.4988 109.1595 130.5237 120.3152 108.4252 130.6773 120.8936 111.536 109.0343 110.1384 110.8179 108.603 106.5912 113.4073 111.6441 107.2459 109.1607 108.4905 106.605 120.2781 122.3818 117.3227 118.7216 121.0937 120.1847 118.781 121.0265 120.1925 120.7766 119.753 119.4703 120.5101 119.8426 119.6472 121.4284 119.5 119.0632 121.2502 119.5466 119.1505 113.1351 110.4355 109.3421 108.1611 107.9433 107.6481 109.7011 113.4879 109.6876 107.9462 107.9827 107.8713 120.3445 119.6621 119.9933 120.5041 119.5556 119.9348 119.1351 120.429 120.433 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D113 17 17 17 18 18 18 9 9 9 18 18 18 9 9 9 17 17 17 5 5 6 6 3 3 3 6 6 6 3 3 5 5 2 2 2 10 10 10 2 2 4 4 3 3 24 24 25 25 2 2 2 22 22 22 23 23 23 2 2 11 11 2 2 7 7 4 4 6 6 5 5 5 26 26 26 27 27 27 3 3 16 16 3 3 15 15 6 6 30 30 7 7 31 31 11 11 32 32 10 10 34 34 10 10 35 35 15 15 42 42 16 16 43 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 9 9 9 9 9 9 17 17 17 17 17 17 18 18 18 18 18 18 3 3 3 3 5 5 5 5 5 5 6 6 6 6 4 4 4 4 4 4 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 7 7 7 7 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 8 28 29 8 28 29 36 37 38 36 37 38 39 40 41 39 40 41 4 10 4 10 8 22 23 8 22 23 7 11 7 11 7 24 25 7 24 25 15 16 15 16 6 12 6 12 6 12 9 26 27 9 26 27 9 26 27 4 12 4 12 13 30 13 30 14 31 14 31 1 28 29 1 28 29 1 28 29 19 34 19 34 20 35 20 35 14 32 14 32 13 33 13 33 12 33 12 33 21 42 21 42 21 43 21 43 20 44 20 44 19 44 19 -64.2406 59.5778 176.008 168.5593 -67.6224 48.8078 -60.8371 60.5562 178.8293 66.4408 -172.1659 -53.8928 -56.2614 64.566 -174.7123 175.5696 -63.603 57.1187 176.5794 -2.9535 -1.0077 179.4594 104.0431 -19.3275 -135.7669 -78.641 157.9884 41.549 0.2262 179.7492 -177.5758 1.9473 1.3525 -118.4371 122.7719 -179.0716 61.1388 -57.6522 150.6179 -30.94 -28.8678 149.5742 -1.1897 179.5422 119.1022 -60.1659 -121.7892 58.9426 -179.2396 -56.5342 60.0966 -55.4189 67.2865 -176.0827 60.2299 -177.0647 -60.4339 0.654 -179.9928 -178.9261 0.4271 -179.9103 0.1182 -0.4322 179.5963 179.1191 -0.7773 -0.0718 -179.9681 -168.9836 65.8534 -49.9444 69.3381 -55.8249 -171.6227 -47.4253 -172.5883 71.6139 179.7926 -1.2741 1.2735 -179.7933 -179.7807 -2.4451 -1.295 176.0406 0.0948 -179.7918 -179.9334 0.1799 -0.2677 179.8308 179.6295 -0.2719 0.2585 -179.8398 -179.8545 0.0471 -0.3707 179.469 -179.3085 0.5312 0.4171 179.5624 -176.9289 2.2165 -0.5524 -179.9364 179.6084 0.2244 0.5295 179.9135 -178.6126 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:17,18,21,19,20,14,13,8,15,16,12,11,5,9,4,10,7,6,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s5;s1s8;s3;s6;s7;s11;s12s13;s10;s10;s1;s1;s15;s16;s19s20;s5;s5;s4;s4;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.971381 0.000000 5.957589 1.361256 0.000000 7.104249 2.379239 1.523034 0.000000 3.841086 1.489158 2.562847 3.835820 0.000000 5.586673 1.477786 2.312259 2.389033 2.607012 0.000000 6.828081 2.353961 2.368243 1.507225 3.776940 1.427625 0.000000 2.476700 2.497151 3.522698 4.676363 1.536101 3.278326 4.481984 0.000000 1.501413 3.856320 4.848771 6.123195 2.533231 4.688815 5.960838 1.537952 0.000000 6.321122 2.544559 1.463393 2.592544 3.189845 3.747701 3.770083 4.093583 5.163520 0.000000 5.501925 2.612525 3.672068 3.707530 3.212765 1.388716 2.444098 3.574684 4.796249 5.072817 0.000000 7.806227 3.672896 3.737132 2.622578 5.016919 2.448302 1.385305 5.599563 7.067542 5.098906 2.843971 0.000000 6.680880 3.834358 4.665180 4.267958 4.604833 2.399821 2.779953 4.902555 6.120906 6.122309 1.404820 2.439366 0.000000 7.726242 4.239819 4.690588 3.852632 5.338294 2.784843 2.395037 5.758361 7.120395 6.133103 2.438139 1.405942 1.396786 0.000000 7.610783 3.645293 2.489188 3.156859 4.308916 4.703453 4.491118 5.395512 6.369512 1.405604 6.042974 5.705070 6.989901 6.849224 0.000000 5.687261 3.188977 2.487305 3.709114 3.364173 4.519042 4.755121 3.827039 4.673991 1.405673 5.731137 6.092568 6.881761 7.032747 2.427873 0.000000 1.493427 5.450442 6.177619 7.312719 4.506367 6.186691 7.246660 3.086308 2.471114 6.327885 6.324994 8.265180 7.474462 8.352849 7.641903 5.433703 0.000000 1.494369 6.224548 7.261002 8.460242 4.948222 6.830634 8.143437 3.784336 2.458455 7.565715 6.607792 9.098790 7.760472 8.912925 8.781382 6.912743 2.447748 0.000000 8.252594 4.864410 3.768873 4.486962 5.288763 6.032298 5.860756 6.261226 7.036926 2.428194 7.360150 7.070968 8.356147 8.232822 1.396754 2.797367 8.130031 9.345908 0.000000 6.528609 4.534407 3.767945 4.889699 4.556140 5.890520 6.064685 4.979409 5.556148 2.428704 7.107730 7.385870 8.266472 8.385551 2.798153 1.396784 6.109384 7.624622 2.420432 0.000000 7.778974 5.228252 4.269873 5.208640 5.395071 6.535882 6.533658 6.090227 6.687212 2.806488 7.824552 7.812718 8.922838 8.917960 2.424043 2.423469 7.457459 8.827284 1.398740 1.398500 0.000000 4.172386 2.144461 2.728037 4.194081 1.111000 3.503216 4.479670 2.182680 2.745533 2.818104 4.264685 5.802087 5.638859 6.276898 3.801286 2.821701 4.676642 5.165444 4.570801 3.800034 4.574029 0.000000 4.112516 2.134524 3.318033 4.425599 1.110749 2.825436 4.118160 2.182918 2.787167 4.045009 3.060421 5.218371 4.428773 5.328126 4.982858 4.373879 5.070111 4.986232 5.992491 5.499895 6.218032 1.768604 0.000000 8.031298 3.140131 2.189521 1.105158 4.528338 3.156379 2.179050 5.568350 6.946264 2.915318 4.406174 3.000292 4.849805 4.290394 2.964593 4.221381 8.283707 9.337838 4.278356 5.225348 5.251861 4.745819 4.991228 0.000000 7.421282 3.132711 2.182660 1.106334 4.526755 3.153210 2.180100 5.111362 6.585905 2.906155 4.404565 3.004993 4.850874 4.293940 3.490596 3.778704 7.425762 8.846515 4.653200 4.871382 5.239121 4.852056 5.261025 1.775238 0.000000 2.780340 2.719222 3.386926 4.510211 2.179562 3.591527 4.543195 1.106891 2.186426 3.769068 4.123996 5.690739 5.361109 6.024430 5.148877 3.251219 2.814939 4.218671 5.920460 4.378056 5.605586 2.569707 3.100292 5.471357 4.717822 0.000000 2.637520 2.764175 3.929408 4.796912 2.185378 3.013381 4.270197 1.109639 2.177846 4.787691 2.938391 5.182663 4.149267 5.115359 6.099640 4.681144 3.396628 3.930759 7.091132 5.920280 7.018443 3.105343 2.535813 5.747911 5.214602 1.761216 0.000000 2.190941 4.173873 4.941614 6.351851 2.814162 5.260443 6.436576 2.187547 1.110252 4.937350 5.586233 7.651803 6.957246 7.863465 6.043945 4.269430 2.685622 2.878455 6.513934 4.920041 6.026170 2.566954 3.192021 7.098332 6.791931 2.527684 3.101145 0.000000 2.130625 4.124947 5.254061 6.492770 2.719079 4.819208 6.186446 2.174843 1.112228 5.678188 4.724192 7.229588 6.029554 7.145968 6.780654 5.389707 3.408320 2.556189 7.506928 6.285102 7.291807 2.991306 2.507082 7.231440 7.100590 3.098553 2.565515 1.780851 0.000000 4.780542 2.931479 4.198777 4.548562 2.994507 2.160692 3.437860 3.160463 4.125612 5.475865 1.087609 3.931558 2.170150 3.423270 6.511787 5.964271 5.787853 5.745548 7.756127 7.304868 8.105047 4.075556 2.617479 5.265024 5.261503 3.930207 2.441408 5.008838 3.896380 0.000000 8.773169 4.511687 4.299610 2.928415 5.930180 3.440746 2.159323 6.539934 8.035592 5.519581 3.930006 1.086068 3.422472 2.169238 5.950814 6.567379 9.135661 10.101983 7.267261 7.778015 8.086374 6.627481 6.194383 3.057949 3.064966 6.525973 6.174138 8.564147 8.247734 5.017573 0.000000 6.945806 4.750845 5.688118 5.355114 5.314725 3.385835 3.868381 5.469541 6.527140 7.133033 2.157633 3.420901 1.088503 2.154784 8.023171 7.833416 7.846612 7.891034 9.381683 9.220826 9.919850 6.382309 4.998498 5.922741 5.923515 6.020014 4.597242 7.452085 6.324084 2.490457 4.314965 0.000000 8.657172 5.326811 5.725127 4.764384 6.416813 3.873426 3.381429 6.789120 8.128175 7.149530 3.419882 2.158434 2.155015 1.088654 7.805130 8.067778 9.285476 9.815073 9.186369 9.409634 9.912140 7.362879 6.367129 5.100453 5.105049 7.045011 6.083102 8.907584 8.128411 4.316074 2.489372 2.476104 0.000000 8.251773 3.833208 2.706614 2.966812 4.683044 4.634295 4.239162 5.917443 6.967849 2.164552 5.942636 5.316372 6.748378 6.486933 1.088240 3.415167 8.415726 9.417683 2.157450 3.886372 3.409383 4.319799 5.189020 2.417190 3.459490 5.796958 6.502177 6.746978 7.258828 6.509479 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4.839303 5.131073 0.000000 7.994086 3.700900 3.786049 2.653711 5.046001 2.462747 1.403893 5.719996 7.161782 5.161860 2.862133 0.000000 6.817825 3.863084 4.726577 4.310208 4.605235 2.434739 2.815143 5.002385 6.173514 6.195518 1.415061 2.463161 0.000000 7.906019 4.279170 4.756074 3.897114 5.363994 2.820234 2.430116 5.883110 7.206612 6.211421 2.462438 1.419650 1.417300 0.000000 7.863812 3.799963 2.517997 3.058052 4.598648 4.793532 4.484648 5.583326 6.649924 1.427611 6.185445 5.688166 7.103104 6.897754 0.000000 5.719610 3.177905 2.544250 3.887449 3.269461 4.568507 4.900340 3.786233 4.613773 1.427784 5.773809 6.281426 6.982957 7.199623 2.438817 0.000000 1.476772 5.519937 6.303076 7.459479 4.539066 6.249181 7.352336 3.060101 2.473359 6.480307 6.339825 8.373871 7.500601 8.431456 7.852721 5.583424 0.000000 1.477408 6.319610 7.371790 8.604697 4.981350 6.973096 8.303959 3.830953 2.450129 7.651158 6.751360 9.286497 7.929816 9.112037 9.020923 6.832972 2.443359 0.000000 8.520898 5.021370 3.819295 4.446277 5.580241 6.134964 5.884674 6.455903 7.338070 2.474796 7.512140 7.084863 8.483701 8.303232 1.409820 2.818988 8.387221 9.590203 0.000000 6.593087 4.567921 3.835713 5.052213 4.546578 5.960309 6.206961 4.983097 5.558888 2.473168 7.176624 7.569278 8.383151 8.555535 2.815506 1.410260 6.312208 7.567782 2.439163 0.000000 7.969869 5.342286 4.344417 5.290084 5.567303 6.637793 6.632929 6.213878 6.875434 2.868884 7.951504 7.928253 9.060376 9.053654 2.450248 2.452347 7.715599 8.944400 1.414592 1.414319 0.000000 4.203313 2.161632 2.799012 4.246917 1.105938 3.496209 4.503653 2.189994 2.767407 2.946540 4.234289 5.829902 5.622345 6.292743 4.184157 2.684972 4.766917 5.149791 4.961896 3.783051 4.804990 0.000000 4.094905 2.142412 3.380559 4.439139 1.109645 2.775089 4.089963 2.173192 2.783834 4.164233 2.957240 5.177492 4.333116 5.267346 5.375944 4.273499 5.041838 4.985744 6.392319 5.496722 6.451196 1.775232 0.000000 8.178499 3.143760 2.200916 1.108872 4.553220 3.140519 2.176269 5.651889 7.023514 2.957298 4.410770 3.019092 4.870837 4.316852 2.920222 4.362313 8.421941 9.444511 4.277828 5.366263 5.343658 4.775404 4.996940 0.000000 7.670155 3.166881 2.195130 1.108084 4.601357 3.172600 2.194896 5.253400 6.741064 2.927341 4.453686 3.036285 4.911928 4.346374 3.215764 4.081131 7.646060 9.060258 4.472463 5.129644 5.303286 4.953369 5.298794 1.773955 0.000000 2.881272 2.785202 3.460081 4.640372 2.184078 3.717749 4.695778 1.107117 2.194988 3.793474 4.258728 5.874308 5.528132 6.219731 5.209051 3.241559 2.846729 4.275324 5.983414 4.377858 5.649551 2.563289 3.086394 5.580358 4.903280 0.000000 2.681447 2.829317 4.003965 4.892894 2.197570 3.130468 4.386498 1.106074 2.165725 4.840339 3.066823 5.317060 4.287027 5.265826 6.244311 4.666795 3.276264 4.015407 7.240685 5.933537 7.118157 3.105769 2.512382 5.834822 5.338735 1.774382 0.000000 2.166117 4.240213 5.038056 6.457983 2.851049 5.328921 6.528959 2.186800 1.124669 5.048190 5.631578 7.753245 7.015113 7.956405 6.349557 4.169554 2.768423 2.803530 6.845652 4.890662 6.222531 2.601604 3.221902 7.179389 6.957048 2.505368 3.092421 0.000000 2.097558 4.142009 5.303304 6.528800 2.705056 4.829486 6.206801 2.165881 1.108275 5.753322 4.705054 7.248986 6.012427 7.157500 7.087481 5.258189 3.401084 2.579180 7.838210 6.232322 7.471842 2.957084 2.466904 7.239785 7.187144 3.091790 2.560427 1.790405 0.000000 4.857387 2.946791 4.246509 4.578173 2.966316 2.191768 3.465044 3.223086 4.140846 5.534296 1.095898 3.958003 2.182385 3.454022 6.704502 5.952572 5.758082 5.866441 7.954507 7.331461 8.236416 4.022846 2.490239 5.271996 5.319044 4.034613 2.561322 5.025764 3.857299 0.000000 8.983314 4.548149 4.350769 2.964428 5.973716 3.461707 2.181687 6.672424 8.147028 5.585174 3.958503 1.096402 3.455803 2.187020 5.876144 6.800541 9.274580 10.306454 7.229577 7.998991 8.197241 6.674313 6.172453 3.088258 3.090378 6.722799 6.315259 8.684171 8.281693 5.054351 0.000000 7.070925 4.786826 5.757129 5.404828 5.314948 3.430635 3.911086 5.567578 6.571213 7.213563 2.177851 3.450846 1.096030 2.176805 8.161888 7.925083 7.849089 8.065455 9.533248 9.331134 10.066462 6.360121 4.897484 5.949786 5.993868 6.188438 4.738242 7.501407 6.301061 2.509990 4.353677 0.000000 8.844780 5.373678 5.798679 4.819245 6.447706 3.916074 3.425104 6.920029 8.218034 7.236372 3.449945 2.182836 2.178612 1.095897 7.843980 8.258462 9.366668 10.027736 9.247546 9.601599 10.054377 7.383706 6.307910 5.139803 5.165596 7.252877 6.239031 9.005446 8.141183 4.351474 2.516382 2.498611 0.000000 8.572067 4.043041 2.730262 2.728046 5.073688 4.747572 4.168660 6.171728 7.338535 2.186177 6.131265 5.206842 6.874305 6.489473 1.095757 3.437420 8.639943 9.759838 2.165443 3.911150 3.435755 4.808669 5.727900 2.234771 2.917995 5.888621 6.704496 7.149193 7.688721 6.783993 5.245752 7.950226 7.356807 0.000000 4.649944 2.945640 2.773655 4.200222 2.694203 4.339066 4.928746 2.850438 3.621908 2.185340 5.376423 6.300083 6.654982 7.047378 3.435154 1.093936 4.494058 5.795820 3.911807 2.165289 3.435665 2.230112 3.757024 4.869346 4.423554 2.230101 3.778328 3.226226 4.373522 5.404689 6.947277 7.516568 8.121367 4.350664 0.000000 2.177157 5.838788 6.458874 7.730934 4.807649 6.774818 7.826840 3.503893 2.797918 6.380545 7.040867 8.954449 8.277592 9.148453 7.679866 5.293116 1.121486 2.806425 8.033791 5.793654 7.204365 4.780048 5.403583 8.636362 7.896200 3.140566 4.005960 2.621932 3.772663 6.503381 9.816203 8.709646 10.128623 8.563193 4.248226 0.000000 2.129332 4.943605 5.634276 6.677136 4.225281 5.604391 6.587652 2.725446 2.746301 5.879981 5.792248 7.578357 6.896828 7.707104 7.247842 5.093421 1.102733 3.399177 7.854789 5.924522 7.286453 4.571936 4.874336 7.688049 6.762706 2.237007 2.830550 3.140642 3.753815 5.368924 8.426700 7.324483 8.630808 7.987983 4.028058 1.801300 0.000000 2.117028 6.498148 7.307661 8.388335 5.557833 7.101298 8.195607 4.040213 3.418284 7.529938 7.061761 9.125352 8.122527 9.084031 8.899884 6.641109 1.104679 2.642243 9.429951 7.335501 8.736810 5.847283 5.990071 9.384962 8.523861 3.852063 4.057421 3.777110 4.206715 6.442023 10.024977 8.367477 9.958015 9.675565 5.557264 1.800385 1.781841 0.000000 2.122301 6.356599 7.516903 8.712021 4.975167 6.902897 8.294413 4.049148 2.672608 7.909172 6.532861 9.219999 7.674705 8.937369 9.264754 7.223136 3.397719 1.104907 9.909532 8.032655 9.361107 5.193741 4.733982 9.491033 9.280479 4.730679 4.150482 3.145693 2.317577 5.554842 10.276912 7.718838 9.825886 9.931207 6.237674 3.821299 4.228680 3.642822 0.000000 2.181498 6.705762 7.636723 8.978269 5.303076 7.544328 8.844386 4.284168 2.802571 7.709690 7.479796 9.926167 8.734650 9.869265 9.016655 6.745675 2.788708 1.120825 9.432444 7.291127 8.657695 5.236604 5.383418 9.766852 9.429683 4.611321 4.710464 2.693136 3.002505 6.637914 10.920926 8.950076 10.830447 9.834387 5.754565 2.689120 3.822947 3.071093 1.800065 0.000000 2.122168 7.162844 8.219212 9.386025 5.908405 7.711500 9.020356 4.631102 3.403754 8.536701 7.397919 9.926140 8.479928 9.674928 9.924647 7.706147 2.672933 1.104957 10.498243 8.431269 9.828679 6.156255 5.931216 10.279758 9.773093 4.976564 4.644253 3.817147 3.585797 6.508470 10.941470 8.530585 10.535817 10.662876 6.639217 3.147012 3.649428 2.391628 1.787621 1.799250 0.000000 9.612708 5.944409 4.689326 5.079806 6.584307 6.955329 6.554704 7.521806 8.413879 3.461668 8.343854 7.652023 9.229378 8.931220 2.172162 3.914998 9.480048 10.671499 1.096035 3.435232 2.180020 5.972398 7.342020 4.715682 5.052425 7.064593 8.282236 7.913761 8.880130 8.849662 7.666823 10.294313 9.818408 2.484541 5.007725 9.113531 8.937724 10.518875 10.972211 10.497265 11.587836 0.000000 6.366388 5.254963 4.713683 6.003494 4.975601 6.680661 7.063993 5.156518 5.474405 3.460012 7.802050 8.436936 9.065349 9.345593 3.911498 2.171481 5.960274 7.219934 3.434876 1.096125 2.179221 4.167521 5.917565 6.398203 6.059467 4.501926 6.158908 4.670478 6.220042 7.835865 8.922853 9.960485 10.405641 5.007174 2.484080 5.279129 5.697926 6.933197 7.777713 6.817059 8.038931 4.345047 0.000000 8.727999 6.420416 5.439967 6.355606 6.562453 7.730607 7.719422 7.146774 7.684403 3.964448 9.036422 9.001907 10.154944 10.143153 3.444258 3.445875 8.400308 9.619077 2.184300 2.184098 1.095566 5.737867 7.431081 6.361281 6.320151 6.553732 8.087575 6.935825 8.296771 9.294340 9.235491 11.157964 11.137587 4.339706 4.339201 7.779074 8.031563 9.389754 10.076274 9.230807 10.487770 2.517376 2.516277 0.000000 0.2680795 0.2347429 0.1311082 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= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 14878 NPrTT= 75201 LenC2= 12952 LenP2D= 40630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.51D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 248 248 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.155902300417 -829.290893710867 -0.134991410449 -829.493551587851 -0.202657876984 -829.487225980734 0.006325607116 -829.504534856207 -0.017308875473 -829.505581280620 -0.001046424412 -829.505601761043 -0.000020480424 -829.505606965328 -0.000005204285 -829.505533430598 0.000073534730 -829.505533751665 -0.000000321067 -829.505533915914 -0.000000164249 -829.505534168703 -0.000000252789 -829.505534181849 -0.000000013146 -829.505534182186 -0.000000000337 -829.505534182270 -0.000000000083 -829.505534182254 0.000000000016 -829.505534182 16 8.257888816259e+02 -5.027003224140e+03 1.820970026630e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.33899759e-01 2.93501542e-01 -1.06220638e-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 43 44 7 6 6 6 6 6 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 0.017730711 0.003740208 -0.009215793 -0.007459958 -0.011204353 -0.002972884 -0.006715663 0.015006392 0.004698141 -0.000133736 -0.000952585 -0.000758489 0.005480436 0.004487283 -0.007676545 0.006158989 0.018183345 0.003471816 0.007608243 0.002678730 -0.001696481 0.001135968 -0.004134778 -0.001280817 -0.010301773 -0.011677707 0.009182158 -0.005379835 -0.009391670 -0.000968091 0.001118564 -0.010983141 -0.003264571 -0.004360807 0.002183878 0.001904445 0.000650500 -0.011040971 -0.003189768 -0.012793442 -0.000060537 0.003548019 -0.003990804 0.004689768 -0.000753340 0.004870287 -0.004500067 0.001634678 -0.015998713 -0.007398353 0.003015999 -0.013834905 -0.005006525 0.007751710 -0.002688776 0.008882631 -0.005172507 0.009031083 -0.002609472 0.004642060 0.008130988 0.007199034 -0.000136580 -0.001176790 -0.001329239 0.002166360 0.000206429 -0.002127031 0.001933206 -0.001034179 0.002061203 -0.000464324 0.000005484 0.001392013 0.000756329 0.000333302 0.001814482 -0.001496427 0.003681043 -0.000300006 -0.002253000 0.005124089 0.003011471 0.000443122 -0.000177245 -0.000052722 0.003406558 0.002642032 -0.004458683 -0.002110020 -0.004310524 0.004791158 0.002312138 -0.002389316 -0.004611936 -0.000458645 -0.004832002 -0.001854271 0.000915810 -0.004395263 0.000554063 -0.002516865 -0.000174289 -0.002913937 0.002514664 0.009278104 0.004640362 -0.005460804 0.000319207 0.000922439 0.000961338 0.001117495 -0.001794627 0.000929031 -0.000788860 0.000015525 -0.002419005 0.008883838 0.006037715 -0.003546096 0.001441951 -0.001156632 0.001910572 -0.000497909 0.004261394 -0.002602519 0.004479219 -0.000751605 0.002448738 0.004006830 0.003757752 -0.000133325 0.018183345 0.005538014 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -829.515095584326 -829.515117703497 -0.000022119171 -829.515117556767 0.000000146730 -829.515117821093 -0.000000264326 -829.515117837552 -0.000000016460 -829.515117840894 -0.000000003342 -829.515117841239 -0.000000000345 -829.515117841263 -0.000000000024 -829.515117841293 -0.000000000030 -829.515117841 9 8.250358935961e+02 -4.993123711810e+03 1.804365938541e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=549795342. IVT= 218318 IEndB= 218318 NGot= 939524096 MDV= 398215923 LenX= 398215923 LenY= 398149946 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= 32896 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 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 -13.985380 -9.917934 -9.915266 -9.908706 -9.908102 -9.906801 -9.906402 -9.906263 -9.905651 -9.905636 -9.905476 -9.904757 -9.904321 -9.904027 -9.903339 -9.900982 -9.900423 -9.900074 -9.899326 -9.897953 -9.891516 -0.831058 -0.800605 -0.775197 -0.741949 -0.713625 -0.687062 -0.678643 -0.673912 -0.643585 -0.632791 -0.632067 -0.601852 -0.563117 -0.552782 -0.545354 -0.522547 -0.514201 -0.509910 -0.486710 -0.452366 -0.439576 -0.429530 -0.416730 -0.414306 -0.411523 -0.401196 -0.397647 -0.392386 -0.388477 -0.385625 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3.028120 2.911935 3.085565 3.262488 57.408941 57.406891 57.409931 57.394140 57.405920 57.410713 57.407653 57.404967 57.397367 57.402931 57.412418 57.396468 57.393077 57.396965 57.387815 57.389550 57.401851 57.386220 57.383652 57.390571 80.071992 8.250358935961D+02 PT3848.700S 2017-11-21T00:01:13.000+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 N C C C C C 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 -0.084750 0.234020 0.087527 -0.685321 -0.564397 0.155124 0.287219 -0.392025 -0.370178 0.331027 -0.430577 -0.439908 -0.257118 -0.241811 -0.431609 -0.415233 -0.632174 -0.631441 -0.239612 -0.243013 -0.249361 0.231154 0.215503 0.237182 0.252879 0.210825 0.241770 0.193065 0.211318 0.249180 0.247787 0.226863 0.226632 0.237539 0.244182 0.194272 0.228382 0.226125 0.228942 0.195426 0.222806 0.229246 0.229907 0.232626 0.00000 -9.90680 -9.90640 -9.90626 -9.90565 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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 -13.98538 -9.91793 -9.91527 -9.90871 -9.90810 -9.90680 -9.90640 -9.90626 -9.90565 -9.90564 -9.90548 -9.90476 -9.90432 -9.90403 -9.90334 -9.90098 -9.90042 -9.90007 -9.89933 -9.89795 -9.89152 -0.83106 -0.80060 -0.77520 -0.74195 -0.71362 -0.68706 -0.67864 -0.67391 -0.64358 -0.63279 -0.63207 -0.60185 -0.56312 -0.55278 -0.54535 -0.52255 -0.51420 -0.50991 -0.48671 -0.45237 -0.43958 -0.42953 -0.41673 -0.41431 -0.41152 -0.40120 -0.39765 -0.39239 -0.38848 -0.38563 -0.37101 -0.36832 -0.36188 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 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 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|43 H 1S|2S|44 H 1S|2S 1.15941 0.83092 0.83338 0.73180 1.10615 0.98707 0.91316 0.29110 0.15370 0.06884 1.17440 0.81374 0.75007 0.43628 0.88801 0.90796 0.77881 -0.06177 -0.07761 0.17186 1.17437 0.81375 0.74511 0.50385 0.87603 0.91169 0.79235 -0.06208 -0.08134 0.20560 1.17421 0.81409 0.71981 0.69569 0.86916 0.90704 0.92243 0.18834 0.15819 0.24509 1.17423 0.81412 0.71657 0.70140 0.89610 0.90334 0.88467 0.15304 0.18344 0.15065 1.17437 0.81369 0.75316 0.48551 0.89886 0.92262 0.78363 -0.05277 -0.10575 0.19312 1.17437 0.81377 0.75369 0.41102 0.92271 0.88855 0.77743 -0.10417 -0.10473 0.17020 1.17430 0.81416 0.72415 0.63472 0.88122 0.89721 0.87739 0.13736 0.13215 0.13656 1.17437 0.81418 0.73192 0.62098 0.89503 0.85976 0.86295 0.14741 0.12032 0.11658 1.17436 0.81379 0.75174 0.48657 0.91242 0.91132 0.77544 -0.16027 -0.15235 0.17758 1.17436 0.81401 0.74907 0.55664 0.91647 0.92138 0.78218 0.11492 0.13422 0.25150 1.17436 0.81404 0.74796 0.56831 0.91930 0.92017 0.78167 0.11063 0.14584 0.24631 1.17442 0.81413 0.75427 0.52672 0.90463 0.92683 0.77091 0.00586 0.14180 0.22902 1.17442 0.81416 0.75464 0.52285 0.92483 0.90219 0.77397 0.15346 -0.01482 0.23507 1.17438 0.81398 0.75024 0.56264 0.93495 0.90756 0.77012 0.15612 0.06663 0.24113 1.17438 0.81394 0.75190 0.56162 0.90642 0.93267 0.77264 0.05535 0.18578 0.24464 1.17429 0.81434 0.73333 0.69228 0.91556 0.92327 0.83681 0.20421 0.20903 0.12507 1.17431 0.81432 0.73457 0.68201 0.87792 0.87666 0.91643 0.17206 0.16242 0.20565 1.17441 0.81411 0.75318 0.53633 0.91240 0.93110 0.76184 -0.02854 0.15416 0.24169 1.17441 0.81411 0.75335 0.53097 0.93346 0.90915 0.76287 0.15896 -0.02475 0.23933 1.17441 0.81416 0.75408 0.53906 0.92146 0.91702 0.76435 0.06802 0.06450 0.23157 0.51320 0.24622 0.51249 0.26934 0.50545 0.26253 0.50470 0.24393 0.51676 0.26554 0.51196 0.25140 0.51027 0.31562 0.51635 0.27227 0.51661 0.24091 0.51658 0.24165 0.51631 0.26043 0.51616 0.26034 0.51786 0.26271 0.51905 0.23760 0.50813 0.30929 0.51542 0.24632 0.51325 0.26690 0.51380 0.26152 0.50879 0.30568 0.51328 0.26480 0.51639 0.25963 0.51648 0.25869 0.51600 0.25507 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 N C C C C C 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 -0.075529 0.218253 0.120661 -0.694069 -0.577551 0.133561 0.297147 -0.409203 -0.343508 0.309406 -0.414737 -0.428604 -0.248588 -0.240750 -0.377750 -0.399349 -0.628195 -0.616345 -0.250675 -0.251874 -0.248643 0.240577 0.218169 0.232024 0.251371 0.217702 0.236642 0.174109 0.211383 0.242483 0.241772 0.223264 0.223498 0.219429 0.243347 0.182579 0.238266 0.219852 0.224686 0.185530 0.221921 0.223987 0.224832 0.228923 0.00000 3.88545543e-01 2.23603373e-01 -5.25694243e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9876 0.5683 -0.1336 1.1473 -113.0275 -116.9468 -130.5531 -4.2920 -0.4102 1.9400 7.1483 3.2290 -10.3773 -4.2920 -0.4102 1.9400 -44.7814 63.1094 21.2841 -11.1465 4.3561 24.3012 -6.8359 -5.3417 -17.2888 -4.3486 -4983.5905 -5152.7817 -466.4766 225.5617 -103.1454 218.6973 162.5396 -45.0785 210.3598 -1588.7917 -1020.9671 -1016.7810 53.4723 -8.5320 5.6461 0 -829.5151178 3.281E-9 2.673E-5 5.3145908,2.4007021,-7.7152929,-3.190962,-0.3050104,1.4423109 C01 [X(C20H23N1)] 0.3885455 0.2236034 -0.0525694 @ -0.000004573 0.000005320 -0.000021556 -0.000053887 -0.000150020 -0.000022242 -0.000007928 0.000090945 0.000060871 0.000016031 -0.000020118 -0.000052597 0.000027859 0.000047181 -0.000077216 0.000021793 0.000111809 0.000001753 0.000019465 -0.000022859 0.000012006 0.000006631 -0.000034639 0.000067057 -0.000013654 -0.000012017 0.000007428 0.000007311 -0.000014057 0.000013110 -0.000026581 -0.000036509 -0.000004270 -0.000005731 -0.000027527 -0.000014680 0.000044266 -0.000015321 -0.000012067 -0.000021935 0.000030858 0.000000419 0.000000429 -0.000001220 -0.000005810 0.000019913 0.000006911 -0.000004766 -0.000040652 -0.000007348 0.000041199 -0.000033734 -0.000056456 0.000014578 -0.000002076 0.000001529 0.000001000 -0.000008328 0.000010631 0.000011185 -0.000004089 -0.000008891 0.000004707 -0.000013930 -0.000002494 0.000011313 0.000003734 -0.000005606 0.000021390 -0.000005747 0.000010061 0.000004204 0.000000074 0.000001022 -0.000000426 -0.000009934 -0.000009928 -0.000008329 -0.000002739 -0.000005688 -0.000009138 0.000019882 0.000001560 -0.000005516 -0.000005611 0.000006046 -0.000000746 0.000002436 0.000000315 0.000001508 -0.000002023 -0.000003435 -0.000007097 0.000001878 -0.000000699 -0.000008395 0.000005783 0.000000525 -0.000004785 -0.000006033 -0.000006019 0.000000234 0.000001133 0.000030778 0.000004625 0.000025120 0.000016541 -0.000000504 -0.000004482 0.000009162 -0.000011655 0.000004918 0.000006552 -0.000015854 0.000012939 0.000022804 0.000007042 0.000033987 0.000014045 -0.000007327 0.000007123 0.000017015 0.000002001 -0.000000134 -0.000002246 0.000007177 -0.000004866 -0.000000158 -0.000001453 -0.000004037 0.000001641 0.000001626 254.22069999999985 AuxInfo=1/0/N:17,18,21,19,20,14,13,8,15,16,12,11,5,9,4,10,7,6,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s5;s1s8;s3;s6;s7;s11;s12s13;s10;s10;s1;s1;s15;s16;s19s20;s5;s5;s4;s4;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000210613 EM64L-G09RevD.01 21-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H23N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:17,18,21,19,20,14,13,8,15,16,12,11,5,9,4,10,7,6,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s5;s1s8;s3;s6;s7;s11;s12s13;s10;s10;s1;s1;s15;s16;s19s20;s5;s5;s4;s4;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27124.inp" -scrdir="/scratch/" chk=000210613-Freq.chk nprocshared=4 mem=3GB #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 000210613 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 14 12 12 12 12 12 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 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 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 2 0 0 0 0 0 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 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| 0.000182 0.000051 0.091387 0.026060 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.939332e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.2067839143 256 596 256 75 75 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 44 44 44 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 0 254.22069999999985 AuxInfo=1/0/N:17,18,21,19,20,14,13,8,15,16,12,11,5,9,4,10,7,6,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s5;s1s8;s3;s6;s7;s11;s12s13;s10;s10;s1;s1;s15;s16;s19s20;s5;s5;s4;s4;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.084159 0.000000 6.104428 1.390291 0.000000 7.281044 2.391680 1.533138 0.000000 3.887528 1.511661 2.622319 3.876341 0.000000 5.727989 1.477896 2.335038 2.387783 2.611742 0.000000 6.999308 2.367573 2.398284 1.515704 3.801333 1.427152 0.000000 2.528319 2.564252 3.605610 4.776883 1.555923 3.371459 4.588154 0.000000 1.482348 3.921181 4.944209 6.223745 2.561494 4.757834 6.048857 1.542270 0.000000 6.458863 2.587770 1.475729 2.622030 3.277009 3.783140 3.813438 4.163054 5.270026 0.000000 5.618968 2.627307 3.718797 3.733262 3.199971 1.414735 2.465053 3.659724 4.839302 5.131073 0.000000 7.994086 3.700900 3.786049 2.653711 5.046000 2.462747 1.403893 5.719995 7.161781 5.161860 2.862133 0.000000 6.817825 3.863084 4.726577 4.310208 4.605235 2.434739 2.815142 5.002385 6.173514 6.195518 1.415062 2.463160 0.000000 7.906019 4.279170 4.756073 3.897114 5.363993 2.820234 2.430116 5.883109 7.206611 6.211421 2.462438 1.419649 1.417299 0.000000 7.863813 3.799963 2.517997 3.058052 4.598648 4.793532 4.484649 5.583326 6.649924 1.427612 6.185445 5.688166 7.103104 6.897753 0.000000 5.719610 3.177904 2.544250 3.887448 3.269461 4.568506 4.900340 3.786232 4.613773 1.427784 5.773808 6.281426 6.982957 7.199622 2.438817 0.000000 1.476772 5.519936 6.303075 7.459478 4.539066 6.249180 7.352336 3.060101 2.473359 6.480307 6.339825 8.373871 7.500601 8.431455 7.852721 5.583424 0.000000 1.477408 6.319610 7.371790 8.604697 4.981350 6.973095 8.303959 3.830954 2.450129 7.651158 6.751360 9.286497 7.929816 9.112037 9.020924 6.832971 2.443359 0.000000 8.520898 5.021370 3.819295 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6.845652 4.890662 6.222530 2.601604 3.221901 7.179388 6.957048 2.505368 3.092421 0.000000 2.097558 4.142009 5.303304 6.528799 2.705056 4.829485 6.206801 2.165881 1.108274 5.753322 4.705054 7.248986 6.012428 7.157499 7.087481 5.258188 3.401083 2.579180 7.838210 6.232322 7.471841 2.957084 2.466903 7.239785 7.187144 3.091789 2.560427 1.790405 0.000000 4.857387 2.946792 4.246509 4.578173 2.966316 2.191768 3.465045 3.223086 4.140846 5.534296 1.095897 3.958002 2.182385 3.454022 6.704502 5.952572 5.758082 5.866441 7.954507 7.331461 8.236416 4.022847 2.490240 5.271996 5.319044 4.034613 2.561322 5.025764 3.857299 0.000000 8.983314 4.548149 4.350769 2.964428 5.973716 3.461708 2.181686 6.672424 8.147028 5.585174 3.958504 1.096402 3.455802 2.187020 5.876144 6.800541 9.274580 10.306455 7.229577 7.998992 8.197241 6.674313 6.172453 3.088259 3.090379 6.722799 6.315260 8.684171 8.281693 5.054351 0.000000 7.070925 4.786827 5.757129 5.404828 5.314948 3.430635 3.911086 5.567578 6.571213 7.213563 2.177851 3.450846 1.096030 2.176805 8.161889 7.925082 7.849089 8.065456 9.533248 9.331135 10.066462 6.360122 4.897484 5.949786 5.993868 6.188437 4.738242 7.501407 6.301061 2.509990 4.353677 0.000000 8.844780 5.373679 5.798679 4.819245 6.447706 3.916075 3.425105 6.920029 8.218033 7.236373 3.449946 2.182837 2.178611 1.095897 7.843981 8.258462 9.366668 10.027736 9.247546 9.601599 10.054378 7.383706 6.307911 5.139804 5.165596 7.252877 6.239031 9.005446 8.141184 4.351474 2.516382 2.498611 0.000000 8.572067 4.043041 2.730262 2.728047 5.073688 4.747572 4.168660 6.171727 7.338535 2.186176 6.131266 5.206842 6.874306 6.489473 1.095756 3.437420 8.639943 9.759838 2.165442 3.911150 3.435755 4.808669 5.727901 2.234771 2.917995 5.888621 6.704496 7.149193 7.688721 6.783993 5.245753 7.950227 7.356807 0.000000 4.649944 2.945639 2.773654 4.200222 2.694203 4.339066 4.928746 2.850438 3.621908 2.185340 5.376422 6.300082 6.654983 7.047378 3.435155 1.093935 4.494058 5.795820 3.911807 2.165289 3.435665 2.230111 3.757024 4.869346 4.423554 2.230101 3.778328 3.226226 4.373522 5.404689 6.947277 7.516569 8.121368 4.350663 0.000000 2.177158 5.838787 6.458874 7.730933 4.807649 6.774818 7.826840 3.503894 2.797918 6.380545 7.040866 8.954449 8.277592 9.148453 7.679867 5.293115 1.121487 2.806426 8.033791 5.793654 7.204365 4.780047 5.403583 8.636362 7.896200 3.140566 4.005960 2.621933 3.772662 6.503381 9.816203 8.709646 10.128624 8.563193 4.248226 0.000000 2.129332 4.943604 5.634275 6.677136 4.225281 5.604390 6.587652 2.725446 2.746300 5.879981 5.792247 7.578356 6.896828 7.707104 7.247843 5.093420 1.102732 3.399177 7.854788 5.924522 7.286453 4.571935 4.874336 7.688049 6.762707 2.237006 2.830550 3.140642 3.753815 5.368924 8.426701 7.324483 8.630808 7.987982 4.028058 1.801300 0.000000 2.117028 6.498148 7.307661 8.388335 5.557833 7.101298 8.195607 4.040213 3.418284 7.529939 7.061761 9.125352 8.122527 9.084031 8.899885 6.641109 1.104680 2.642242 9.429951 7.335502 8.736810 5.847283 5.990072 9.384962 8.523862 3.852063 4.057421 3.777111 4.206715 6.442023 10.024977 8.367477 9.958016 9.675565 5.557265 1.800386 1.781842 0.000000 2.122300 6.356599 7.516903 8.712021 4.975167 6.902897 8.294413 4.049149 2.672609 7.909172 6.532861 9.219999 7.674706 8.937369 9.264754 7.223135 3.397719 1.104907 9.909532 8.032656 9.361108 5.193742 4.733983 9.491034 9.280480 4.730679 4.150482 3.145693 2.317577 5.554843 10.276912 7.718839 9.825887 9.931207 6.237675 3.821299 4.228680 3.642822 0.000000 2.181498 6.705762 7.636723 8.978269 5.303076 7.544328 8.844386 4.284169 2.802571 7.709690 7.479795 9.926166 8.734650 9.869265 9.016655 6.745675 2.788708 1.120825 9.432444 7.291127 8.657695 5.236604 5.383418 9.766852 9.429684 4.611321 4.710464 2.693137 3.002505 6.637914 10.920926 8.950076 10.830447 9.834387 5.754565 2.689120 3.822947 3.071092 1.800065 0.000000 2.122168 7.162843 8.219211 9.386025 5.908404 7.711499 9.020356 4.631102 3.403754 8.536701 7.397919 9.926140 8.479928 9.674928 9.924648 7.706146 2.672933 1.104957 10.498243 8.431269 9.828678 6.156255 5.931216 10.279758 9.773093 4.976564 4.644253 3.817148 3.585797 6.508470 10.941470 8.530585 10.535817 10.662876 6.639217 3.147012 3.649428 2.391628 1.787621 1.799249 0.000000 9.612707 5.944409 4.689326 5.079806 6.584307 6.955328 6.554704 7.521805 8.413879 3.461668 8.343854 7.652023 9.229378 8.931219 2.172161 3.914998 9.480047 10.671499 1.096035 3.435231 2.180020 5.972398 7.342019 4.715681 5.052425 7.064593 8.282235 7.913760 8.880129 8.849662 7.666824 10.294313 9.818409 2.484541 5.007724 9.113530 8.937723 10.518875 10.972211 10.497265 11.587836 0.000000 6.366387 5.254963 4.713683 6.003494 4.975601 6.680660 7.063993 5.156517 5.474405 3.460012 7.802050 8.436935 9.065349 9.345593 3.911499 2.171482 5.960273 7.219934 3.434876 1.096125 2.179221 4.167520 5.917565 6.398203 6.059468 4.501926 6.158907 4.670478 6.220042 7.835866 8.922854 9.960485 10.405641 5.007174 2.484079 5.279129 5.697926 6.933197 7.777712 6.817059 8.038930 4.345047 0.000000 8.727999 6.420416 5.439968 6.355606 6.562453 7.730607 7.719422 7.146774 7.684403 3.964448 9.036423 9.001907 10.154944 10.143153 3.444258 3.445876 8.400308 9.619077 2.184301 2.184098 1.095566 5.737867 7.431081 6.361281 6.320151 6.553733 8.087574 6.935825 8.296771 9.294340 9.235491 11.157965 11.137587 4.339705 4.339201 7.779073 8.031563 9.389754 10.076274 9.230808 10.487770 2.517376 2.516277 0.000000 C20H23N 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 0 254.22069999999985 AuxInfo=1/0/N:17,18,21,19,20,14,13,8,15,16,12,11,5,9,4,10,7,6,2,3,1/E:(1,2)(4,5)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,16.3,17.3,18.3,19.3,20.3/rA:44NC3C3CCC3C3CCC3C3C3C3C3C3C3CCC3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s2;s2;s4s6;s5;s1s8;s3;s6;s7;s11;s12s13;s10;s10;s1;s1;s15;s16;s19s20;s5;s5;s4;s4;s8;s8;s9;s9;s11;s12;s13;s14;s15;s16;s17;s17;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2680795 0.2347429 0.1311082 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= 14878 NPrTT= 75201 LenC2= 12952 LenP2D= 40630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 256 RedAO= T EigKep= 4.51D-04 NBF= 256 NBsUse= 256 1.00D-06 EigRej= -1.00D+00 NBFU= 256 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= 247 247 247 247 247 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -829.187267018513 -829.309230357072 -0.121963338559 -829.501414204961 -0.192183847889 -829.495974651085 0.005439553877 -829.513929594799 -0.017954943715 -829.514971244231 -0.001041649431 -829.515001405331 -0.000030161100 -829.515007039054 -0.000005633723 -829.515072815861 -0.000065776807 -829.515081686268 -0.000008870407 -829.515078939714 0.000002746554 -829.515082177413 -0.000003237699 -829.515082254074 -0.000000076661 -829.515082254501 -0.000000000427 -829.515082254570 -0.000000000069 -829.515082254600 -0.000000000030 -829.515082255 16 8.250360063328e+02 -4.993123932389e+03 1.804366059887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 218746 IEndB= 218746 NGot= 402653184 MDV= 402516871 LenX= 402516871 LenY= 402450894 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652484 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= 760000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 9.13D+02 2.42D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.36D+02 2.99D+00. 132 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 6.56D-01 6.67D-02. 132 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 2.02D-04 1.07D-03. 72 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 2.64D-08 1.57D-05. 6 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 2.87D-12 8.73D-08. 2 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 2.44D-15 3.10D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 608 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.889 -13.770 341.229 -11.354 1.284 127.653 448.064 -50.915 647.598 -32.969 10.601 216.414 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5855S 2017-11-21T00:28:58.000+01:00 -13.98536 -9.91794 -9.91525 -9.90871 -9.90810 -9.90679 -9.90640 -9.90626 -9.90564 -9.90564 -9.90548 -9.90476 -9.90432 -9.90403 -9.90335 -9.90099 -9.90043 -9.90008 -9.89934 -9.89795 -9.89150 -0.83104 -0.80061 -0.77520 -0.74196 -0.71362 -0.68706 -0.67864 -0.67391 -0.64358 -0.63279 -0.63206 -0.60185 -0.56312 -0.55278 -0.54535 -0.52255 -0.51420 -0.50991 -0.48672 -0.45237 -0.43958 -0.42952 -0.41673 -0.41430 -0.41152 -0.40119 -0.39765 -0.39238 -0.38848 -0.38562 -0.37101 -0.36832 -0.36188 -0.35003 -0.34381 -0.33644 -0.33494 -0.32870 -0.32495 -0.31926 -0.31296 -0.30684 -0.30531 -0.30167 -0.29406 -0.29119 -0.28383 -0.27793 -0.25467 -0.23122 -0.22596 -0.21616 -0.17769 -0.15649 -0.06906 -0.03757 -0.03163 -0.01851 0.02170 0.06829 0.07575 0.08782 0.09560 0.10013 0.10541 0.10957 0.11206 0.11615 0.12060 0.12409 0.13033 0.13253 0.13673 0.13837 0.14096 0.14521 0.15082 0.15609 0.16268 0.16713 0.17323 0.17698 0.18182 0.18790 0.19206 0.19874 0.20366 0.21039 0.21076 0.21541 0.21985 0.22674 0.23049 0.23215 0.23476 0.24561 0.24859 0.25105 0.26030 0.27064 0.27310 0.27909 0.28168 0.28510 0.29059 0.29818 0.30350 0.30524 0.31183 0.31779 0.32489 0.33343 0.33708 0.33945 0.34244 0.35103 0.35500 0.36535 0.36769 0.37076 0.37575 0.37957 0.38212 0.38714 0.38825 0.39349 0.39741 0.40193 0.40837 0.41279 0.41586 0.42325 0.42519 0.43317 0.43921 0.44417 0.44620 0.45997 0.46406 0.47464 0.47691 0.49537 0.50175 0.50805 0.52035 0.53210 0.54200 0.54574 0.55731 0.57062 0.57774 0.59715 0.60172 0.61380 0.61795 0.62957 0.63615 0.63962 0.65752 0.67093 0.68016 0.69944 0.70720 0.72197 0.75109 0.79114 0.80422 0.81370 0.83701 0.83939 0.87210 0.88964 0.91367 0.91779 0.92598 0.93636 0.94041 0.95218 0.95827 0.96444 0.97895 0.99080 1.00009 1.01335 1.02524 1.02944 1.03199 1.07169 1.08025 1.08674 1.09332 1.11418 1.11857 1.13151 1.14404 1.15024 1.17763 1.18284 1.19820 1.20896 1.22028 1.23694 1.24868 1.27794 1.29736 1.30564 1.32364 1.34592 1.41964 1.44394 1.45412 1.47932 1.49966 1.57465 22.31617 22.42649 22.50698 22.52549 22.55589 22.57304 22.58418 22.58986 22.59812 22.61851 22.65190 22.66981 22.67186 22.68845 22.69191 22.71949 22.73301 22.78252 22.79583 22.83236 31.53606 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 N C C C C C 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 -0.075445 0.218393 0.120582 -0.694114 -0.577623 0.133307 0.297148 -0.409100 -0.343522 0.309573 -0.414633 -0.428705 -0.248590 -0.240697 -0.377826 -0.399391 -0.628215 -0.616313 -0.250705 -0.251855 -0.248678 0.240588 0.218166 0.232054 0.251406 0.217703 0.236591 0.174093 0.211382 0.242512 0.241806 0.223293 0.223481 0.219435 0.243387 0.182552 0.238263 0.219848 0.224656 0.185498 0.221921 0.224002 0.224835 0.228936 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 N C C C C C C C C C C C C C C C C C C C C -0.075445 0.218393 0.120582 -0.210654 -0.118869 0.133307 0.297148 0.045194 0.041953 0.309573 -0.172121 -0.186899 -0.025297 -0.017216 -0.158391 -0.156004 0.012448 0.015763 -0.026702 -0.027020 -0.019742 0.00000 6.44848469e-02 4.44708802e-01 -4.25541299e-02 2.47888783e+02 -1.37695159e+01 3.41228963e+02 -1.13542904e+01 1.28383947e+00 1.27653189e+02 -12.5638 -7.0406 -0.0006 -0.0003 0.0007 4.8660 11.9424 19.5151 36.7079 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.7081 18.7153 36.6991 56.6209 60.5424 89.3325 101.8933 135.7836 150.3636 172.5599 194.0330 227.2972 238.1186 244.0474 266.4040 283.8990 292.5226 317.5687 332.8506 374.9565 407.9749 422.6999 423.7616 448.8696 495.9806 521.2623 538.4168 570.4006 573.9914 616.9142 639.2778 660.1150 700.6216 718.4610 735.4210 752.7908 769.1378 774.2012 786.3591 819.7627 842.6128 849.4297 865.6848 881.6728 910.4016 924.7633 954.1828 973.6508 982.1605 986.9270 992.7712 1002.8373 1011.7962 1020.0961 1025.7849 1033.1665 1036.5929 1066.9651 1073.1450 1081.2499 1092.8692 1102.1441 1111.3928 1126.9008 1133.7977 1158.6495 1168.2431 1173.1198 1191.4447 1198.6135 1207.4684 1213.5603 1254.9347 1262.6425 1270.8075 1282.8246 1293.7781 1309.9889 1315.7596 1329.3007 1359.4640 1371.6735 1374.6787 1401.3870 1417.7176 1419.5463 1434.2193 1441.7545 1449.6465 1458.9509 1462.4034 1464.4102 1474.1232 1476.6259 1479.0677 1484.7941 1487.2441 1492.6113 1572.8321 1585.8837 1599.9841 1609.3152 1617.7858 2808.3413 2837.5677 2855.4124 2965.1926 2976.3040 2988.7632 3000.7822 3016.5194 3021.1487 3027.1240 3030.5726 3058.1216 3075.3487 3088.8916 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