Gaussian 09 GINC-KIMIK2020 CBGUSER 000167514 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.2247999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,9,10,11,12,23,24,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2,24.2/rA:42N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s1s9;s2s10s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3s5s6;s4s7s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3688.inp" -scrdir="/scratch/" chk=000167514.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000167514 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 14 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 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 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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 11 4 12 23 24 23 35 36 23 37 38 24 39 40 24 41 42 11 13 15 12 14 16 12 17 25 18 26 19 27 20 28 21 29 22 30 21 31 22 32 33 34 1.3912 1.2996 1.3912 1.2994 1.3066 1.3067 1.3735 1.0143 1.0141 1.3763 1.0142 1.0142 1.3736 1.0141 1.0142 1.3764 1.0141 1.0141 1.4899 1.3775 1.3773 1.4899 1.3775 1.3773 1.5171 1.3949 1.0859 1.3949 1.0858 1.395 1.0858 1.3949 1.0857 1.3947 1.086 1.3948 1.0861 1.395 1.0861 1.395 1.086 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 2 23 23 35 23 23 37 24 24 39 24 24 41 11 11 13 12 12 14 1 1 9 2 2 10 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 3 3 5 4 4 7 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 23 24 35 36 36 37 38 38 39 40 40 41 42 42 13 15 15 14 16 16 9 12 12 10 11 11 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 5 6 6 7 8 8 114.1678 114.1684 112.3045 112.3018 121.1137 121.5118 117.3745 121.4795 121.1067 117.4137 121.5043 121.1121 117.3836 121.1024 121.4795 117.4181 118.7116 118.7151 122.5733 118.7061 118.7201 122.5738 120.6332 120.4607 118.9059 120.6389 120.4739 118.8871 118.7157 121.5413 119.743 118.7148 121.5412 119.744 118.7107 121.6063 119.6827 118.7114 121.6015 119.6869 119.998 119.9988 120.0032 119.9975 120.004 119.9986 119.9959 120.0003 120.0038 120.0 119.997 120.003 120.0064 120.0021 119.9916 120.0026 120.0018 119.9956 121.0257 126.5384 112.4359 121.0225 126.5426 112.4349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 3 3 12 4 4 1 1 2 2 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 32 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 11 11 4 12 12 23 23 24 24 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 23 9 12 24 10 11 5 6 7 8 3 6 3 6 3 5 3 5 4 8 4 8 4 7 4 7 1 12 1 12 17 25 17 25 19 27 19 27 2 11 2 11 18 26 18 26 20 28 20 28 2 10 2 10 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 34 -179.9995 -0.0099 -179.8593 -179.9961 -0.0005 -179.8379 179.9845 -0.0391 -179.9628 0.0091 0.0202 -179.9593 179.9307 -0.0488 179.9652 -0.0566 0.0544 -179.9674 -179.9472 0.0772 -0.0305 179.9939 0.0094 179.9834 -179.9267 0.0472 -89.8566 89.9952 90.1176 -90.0306 179.9867 -0.0303 0.0135 179.9965 -179.9786 -0.1486 -0.0055 179.8245 -89.844 89.996 90.1247 -90.0353 179.9851 -0.0306 0.0177 -179.998 -179.9851 -0.1387 -0.0177 179.8287 89.6986 -90.1416 -90.1534 90.0064 -0.015 179.9949 -179.9984 0.0116 -0.0142 179.997 -179.9987 0.0124 -0.001 179.9672 -179.8344 0.1338 0.0142 179.9697 -179.8352 0.1203 0.0089 -179.9864 179.999 0.0036 0.0114 -179.9832 -179.9998 0.0057 -0.0008 179.9946 -179.969 0.0264 -0.0114 179.9832 -179.9669 0.0276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 252 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= 16290 NPrTT= 83994 LenC2= 14024 LenP2D= 43356. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.54D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00299 0.00950 0.01067 0.01166 0.01601 0.01712 0.01751 0.01896 0.01944 0.02057 0.02068 0.02113 0.02128 0.02147 0.02156 0.02156 0.02157 0.02158 0.02174 0.02188 0.02208 0.02209 0.02231 0.02262 0.02271 0.02275 0.02291 0.02328 0.02368 0.02492 0.02603 0.02695 0.02898 0.03551 0.03981 0.04389 0.04789 0.06282 0.10223 0.13881 0.15165 0.15599 0.15834 0.15943 0.15994 0.15999 0.16000 0.16000 0.16001 0.16001 0.16003 0.16010 0.16018 0.16033 0.16096 0.16247 0.18894 0.21262 0.21322 0.21780 0.22000 0.22004 0.22084 0.22869 0.23538 0.24219 0.24979 0.25013 0.25034 0.25268 0.25818 0.27809 0.31058 0.34466 0.34810 0.35034 0.35146 0.35254 0.35268 0.35272 0.35274 0.35275 0.35310 0.35710 0.36130 0.37532 0.39291 0.40909 0.42350 0.42723 0.43106 0.43347 0.45029 0.45174 0.45267 0.45281 0.45301 0.45313 0.45427 0.45930 0.46243 0.46434 0.46481 0.46942 0.47556 0.48519 0.49083 0.49527 0.49805 0.50214 0.51395 0.51412 0.51714 0.54611 0.59121 0.70437 0.72463 0.76035 0.91899 RFO step: Lambda=-8.34191131D-08. 1 2 0.00069498 0.00000029 0.00000035 0.00000028 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 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 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 2.65823 2.52094 2.65779 2.52104 2.55612 2.55655 2.61288 1.92302 1.91868 2.59936 1.91809 1.93993 2.61237 1.91845 1.92288 2.59894 1.93995 1.91794 2.83568 2.68507 2.68331 2.83551 2.68519 2.68334 2.80397 2.66915 2.06864 2.66911 2.06861 2.66828 2.06601 2.66829 2.06597 2.67444 2.07201 2.67445 2.07200 2.67285 2.07178 2.67283 2.07178 2.07189 2.07189 2.06154 2.06211 1.90799 1.90779 2.02852 2.13580 2.09335 2.15979 1.97812 2.12373 2.13756 2.02936 2.09458 1.97847 2.16155 2.12486 2.10740 2.10772 2.06799 2.10731 2.10786 2.06794 2.17596 2.01571 2.09119 2.17616 2.01533 2.09139 2.10893 2.08021 2.09405 2.10894 2.08015 2.09409 2.10744 2.07959 2.09616 2.10745 2.07958 2.09616 2.09770 2.08947 2.09602 2.09771 2.08946 2.09601 2.10025 2.08917 2.09374 2.10029 2.08915 2.09372 2.08386 2.09934 2.09998 2.08384 2.09934 2.10000 2.04170 2.15696 2.08452 2.04122 2.15651 2.08545 -3.12375 -0.02960 3.13938 -3.12251 -0.02949 3.13885 3.07951 -0.06230 3.08277 -0.05900 -0.01013 3.13167 2.89018 -0.25120 2.95687 -0.18494 0.03411 -3.10771 2.90885 -0.23258 -0.01019 3.13157 0.03121 -3.11056 2.97095 -0.17082 2.26756 -0.90253 -0.86084 2.25226 -3.12894 0.00973 -0.00025 3.13842 -3.13794 0.00385 0.01655 -3.12485 2.26950 -0.89992 -0.85900 2.25476 -3.12889 0.00984 -0.00009 3.13864 -3.13800 0.00389 0.01639 -3.12491 2.91680 -0.19945 -0.19883 2.96811 -0.01349 3.12793 3.13105 -0.01072 -0.01355 3.12790 3.13093 -0.01081 -0.01923 3.13000 3.12217 -0.01179 -0.01916 3.13005 3.12213 -0.01185 0.01094 -3.13481 -3.13048 0.00696 0.01089 -3.13477 -3.13055 0.00697 0.00527 -3.13216 3.13921 0.00178 0.00531 -3.13221 3.13927 0.00175 0.00009 0.00004 0.00009 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00006 0.00001 -0.00003 0.00002 0.00001 0.00004 0.00000 -0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00007 -0.00007 -0.00006 0.00008 0.00002 0.00003 -0.00004 0.00007 0.00005 0.00001 -0.00001 2.65835 2.52095 2.65792 2.52105 2.55614 2.55653 2.61288 1.92300 1.91865 2.59932 1.91807 1.93992 2.61241 1.91843 1.92288 2.59892 1.93992 1.91793 2.83564 2.68508 2.68328 2.83550 2.68517 2.68331 2.80402 2.66914 2.06865 2.66911 2.06862 2.66828 2.06600 2.66828 2.06598 2.67445 2.07200 2.67446 2.07200 2.67285 2.07179 2.67283 2.07179 2.07189 2.07189 2.06166 2.06204 1.90795 1.90772 2.02854 2.13596 2.09348 2.15992 1.97826 2.12385 2.13762 2.02933 2.09464 1.97852 2.16156 2.12487 2.10715 2.10797 2.06799 2.10722 2.10794 2.06795 2.17607 2.01568 2.09113 2.17613 2.01535 2.09138 2.10896 2.08019 2.09403 2.10896 2.08014 2.09408 2.10740 2.07958 2.09621 2.10742 2.07957 2.09619 2.09766 2.08947 2.09606 2.09768 2.08946 2.09604 2.10029 2.08912 2.09375 2.10031 2.08911 2.09374 2.08386 2.09936 2.09996 2.08384 2.09936 2.09998 2.04165 2.15698 2.08456 2.04120 2.15653 2.08546 -3.12351 -0.02926 3.13922 -3.12227 -0.02936 3.13927 3.07960 -0.06209 3.08317 -0.05837 -0.01009 3.13159 2.89166 -0.24985 2.95813 -0.18355 0.03341 -3.10828 2.90928 -0.23235 -0.01023 3.13132 0.03127 -3.11028 2.97136 -0.17018 2.26777 -0.90179 -0.86072 2.25291 -3.12889 0.00975 -0.00011 3.13853 -3.13806 0.00379 0.01635 -3.12499 2.26949 -0.90025 -0.85906 2.25439 -3.12883 0.00981 0.00001 3.13865 -3.13808 0.00379 0.01627 -3.12505 2.91676 -0.19920 -0.19935 2.96787 -0.01346 3.12793 3.13111 -0.01068 -0.01355 3.12789 3.13102 -0.01073 -0.01914 3.13014 3.12220 -0.01171 -0.01913 3.13014 3.12219 -0.01172 0.01080 -3.13489 -3.13059 0.00691 0.01081 -3.13484 -3.13063 0.00691 0.00535 -3.13215 3.13924 0.00174 0.00538 -3.13215 3.13927 0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000089 0.000015 0.002676 0.000695 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.179707e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 3 11 4 12 23 24 23 35 36 23 37 38 24 39 40 24 41 42 11 13 15 12 14 16 12 17 25 18 26 19 27 20 28 21 29 22 30 21 31 22 32 33 34 1.4067 1.334 1.4064 1.3341 1.3526 1.3529 1.3827 1.0176 1.0153 1.3755 1.015 1.0266 1.3824 1.0152 1.0175 1.3753 1.0266 1.0149 1.5006 1.4209 1.4199 1.5005 1.4209 1.42 1.4838 1.4125 1.0947 1.4124 1.0947 1.412 1.0933 1.412 1.0933 1.4153 1.0965 1.4153 1.0965 1.4144 1.0963 1.4144 1.0963 1.0964 1.0964 -DE/DX = 0.0001|-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 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 3 4 1 2 23 23 35 23 23 37 24 24 39 24 24 41 11 11 13 12 12 14 1 1 9 2 2 10 9 9 17 10 10 18 9 9 19 10 10 20 13 13 21 14 14 22 15 15 21 16 16 22 17 17 19 18 18 20 3 3 5 4 4 7 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 11 12 23 24 35 36 36 37 38 38 39 40 40 41 42 42 13 15 15 14 16 16 9 12 12 10 11 11 17 25 25 18 26 26 19 27 27 20 28 28 21 29 29 22 30 30 21 31 31 22 32 32 19 33 33 20 34 34 5 6 6 7 8 8 118.1175 118.1501 109.32 109.3083 116.2256 122.3722 119.9401 123.7469 113.3379 121.681 122.473 116.2738 120.0109 113.3579 123.8476 121.7455 120.7454 120.7634 118.487 120.7402 120.7716 118.4841 124.6733 115.4919 119.8164 124.6849 115.4699 119.8277 120.8326 119.187 119.9802 120.8334 119.1839 119.9825 120.7474 119.1516 120.101 120.7478 119.151 120.1012 120.1891 119.7176 120.0932 120.1902 119.7173 120.0926 120.3357 119.7006 119.9623 120.3376 119.6994 119.9615 119.3963 120.2831 120.3202 119.3952 120.2835 120.3209 116.9809 123.5848 119.4342 116.9535 123.559 119.4876 -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 = -0.0001|-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|-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 11 3 3 12 4 4 1 1 2 2 35 35 36 36 37 37 38 38 39 39 40 40 41 41 42 42 13 13 15 15 11 11 15 15 11 11 13 13 14 14 16 16 12 12 16 16 12 12 14 14 1 1 9 9 9 9 25 25 10 10 26 26 9 9 27 27 10 10 28 28 13 13 29 29 14 14 30 30 15 15 31 31 16 16 32 1 1 1 2 2 2 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 11 11 4 12 12 23 23 24 24 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 11 11 11 11 13 13 13 13 15 15 15 15 12 12 12 12 14 14 14 14 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 23 9 12 24 10 11 5 6 7 8 3 6 3 6 3 5 3 5 4 8 4 8 4 7 4 7 1 12 1 12 17 25 17 25 19 27 19 27 2 11 2 11 18 26 18 26 20 28 20 28 2 10 2 10 21 29 21 29 22 30 22 30 21 31 21 31 22 32 22 32 19 33 19 33 20 34 20 34 17 33 17 33 18 34 18 -178.9778 -1.6961 179.8731 -178.9068 -1.6895 179.8426 176.4427 -3.5698 176.6296 -3.3804 -0.5802 179.4318 165.5952 -14.3929 169.4163 -10.5965 1.9543 -178.0584 166.6647 -13.3258 -0.5838 179.4257 1.7882 -178.222 170.2229 -9.7873 129.9215 -51.7111 -49.3226 129.0448 -179.2753 0.5573 -0.0143 179.8183 -179.7908 0.2204 0.9484 -179.0405 130.033 -51.5615 -49.2171 129.1885 -179.2719 0.5641 -0.005 179.831 -179.7943 0.2227 0.939 -179.0439 167.1203 -11.4275 -11.3923 170.0599 -0.7728 179.2171 179.396 -0.6142 -0.7761 179.2155 179.3892 -0.6192 -1.1016 179.3356 178.8872 -0.6756 -1.098 179.3384 178.8848 -0.6788 0.6267 -179.6116 -179.3631 0.3986 0.6241 -179.6093 -179.3675 0.3991 0.3018 -179.4598 179.8635 0.1019 0.3043 -179.4622 179.8667 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 304.2247999999998 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7.085792 4.715350 8.562430 6.334452 6.037965 6.988740 7.193697 3.450928 5.838350 4.712646 7.861691 3.916143 8.067955 2.174774 9.202304 3.438372 9.372846 1.096340 9.890253 2.179759 7.227199 5.829855 7.479990 5.010791 7.864761 2.503517 9.825782 4.348324 10.107860 0.000000 6.301953 5.953337 6.034862 7.098935 7.599248 8.432530 8.177338 5.861409 3.948815 7.784985 5.449381 6.322719 3.445659 8.371701 3.446103 8.793647 2.184025 9.781807 2.183668 10.143820 1.096399 10.594795 7.293191 6.947841 4.349396 7.849968 4.348909 8.631223 2.517918 10.343666 2.515458 10.947790 0.000000 5.954272 6.302193 7.100922 6.036214 8.180986 5.867467 7.601365 8.433583 7.785107 3.948868 6.322847 5.449343 8.371845 3.445656 8.793629 3.446118 9.781933 2.184038 10.143781 2.183663 10.594810 1.096399 6.951599 7.295186 7.850236 4.349398 8.631132 4.348897 10.343842 2.517922 10.947691 2.515444 11.680363 0.000000 3.840058 7.141109 2.463506 8.446278 1.017617 3.278298 10.679402 9.204428 4.870619 6.599260 4.768177 6.146938 5.856604 6.384400 4.494599 7.634352 6.426283 7.245158 5.227684 8.356133 6.157382 8.188887 2.047166 9.361190 6.428411 5.806348 4.023617 8.059190 7.326564 7.388044 5.374768 9.239421 6.906160 8.968038 0.000000 4.355199 7.890124 3.262247 9.068854 1.015323 2.636693 11.376147 10.173062 6.056278 6.819163 5.558246 6.733331 7.151798 6.450341 5.822190 7.675308 7.915321 7.002403 6.748522 8.131038 7.744572 7.828487 2.108548 10.131510 7.592427 6.026759 5.187077 8.196971 8.830797 7.041366 6.900241 8.938411 8.559261 8.443921 1.760046 0.000000 3.586647 6.922391 3.327929 7.834474 2.650072 1.015008 10.150756 9.441583 5.976968 5.185456 4.914268 5.618971 7.082102 4.638491 6.214534 5.837612 8.193884 4.837709 7.463380 5.982572 8.370180 5.524778 2.115069 9.069604 7.232714 4.496210 5.634790 6.529187 9.076007 4.862199 7.879585 6.754086 9.358705 6.020906 3.651629 2.527994 0.000000 2.131437 5.190239 2.537385 6.058884 3.266071 1.026567 8.370967 7.730246 4.641503 3.438289 3.372452 3.882981 5.746466 3.105519 5.106741 4.142018 6.980276 3.583110 6.467290 4.497423 7.297274 4.258404 2.016107 7.303069 5.822365 3.129042 4.640055 4.816973 7.855789 3.938441 7.034270 5.349201 8.352593 4.989056 4.057072 3.640031 1.782849 0.000000 7.892034 4.356091 9.069557 3.263859 11.377988 10.178168 1.015200 2.637119 6.817101 6.059453 6.733879 5.559868 6.447127 7.154797 7.672273 5.827103 6.997079 7.919275 8.126150 6.754262 7.822465 7.749737 10.133681 2.109191 6.024674 7.594408 8.194783 5.192387 7.035349 8.834472 8.933163 6.906849 8.436839 8.564864 11.459657 12.219465 11.076829 9.297403 0.000000 7.141958 3.840061 8.446656 2.463613 10.680797 9.208030 1.017543 3.278612 6.598458 4.872048 6.147133 4.768753 6.386037 5.860877 7.630916 4.493350 7.245805 6.430836 8.352279 5.227415 8.186806 6.159973 9.362613 2.047388 5.811109 6.433939 8.054461 4.018893 7.390366 7.332451 9.234147 5.372605 8.965642 6.908970 10.900723 11.459782 10.031387 8.258864 1.760504 0.000000 5.188202 2.130526 6.055536 2.537122 8.368006 7.729213 3.266278 1.026577 3.434100 4.640881 3.880569 3.371239 3.101545 5.745236 4.137047 5.107473 3.578368 6.979461 4.491840 6.468108 4.252880 7.297357 7.300157 2.016144 3.126828 5.820321 4.812396 4.641667 3.934516 7.854608 5.343600 7.035720 4.983642 8.352816 8.254709 9.291306 8.724870 7.066985 3.640730 4.057420 0.000000 6.921868 3.587365 7.832438 3.329003 10.148862 9.441919 2.651311 1.014930 5.183342 5.978410 5.618413 4.914989 4.639329 7.085006 5.832128 6.215092 4.837058 8.197032 5.976043 7.464553 5.520271 8.372559 9.067944 2.115764 4.500902 7.236203 6.522583 5.633908 4.863930 9.079836 6.745846 7.880123 6.015882 9.361289 10.028183 11.071658 10.424890 8.726331 2.525789 3.653113 1.783348 0.000000 0.2327271 0.2157356 0.1192034 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= 266 266 266 266 266 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 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 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 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 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 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= 16290 NPrTT= 83994 LenC2= 13946 LenP2D= 43404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.74D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 266 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1056.66201004795 -1056.77539869442 -0.113388646473 -1056.99786347460 -0.222464780181 -1056.99100520890 0.006858265698 -1057.03991911028 -0.048913901377 -1057.04693790470 -0.007018794414 -1057.04747174318 -0.000533838485 -1057.04749160358 -0.000019860395 -1057.04749769912 -0.000006095543 -1057.04742746246 0.000070236654 -1057.04742811577 -0.000000653306 -1057.04742807314 0.000000042632 -1057.04742835730 -0.000000284156 -1057.04742836543 -0.000000008137 -1057.04742836613 -0.000000000695 -1057.04742836652 -0.000000000395 -1057.04742836657 -0.000000000051 -1057.04742837 17 1.053371051926e+03 -6.350935402295e+03 2.298037595858e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.75604071e-04 -2.33698185e-04 1.81799078e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 7 7 7 7 7 7 7 7 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 -0.016805254 -0.015647274 0.016620334 0.016681189 0.015784998 0.016765558 0.011727204 0.015528873 -0.017112579 -0.011786648 -0.015412614 -0.017002271 0.020244405 0.003833529 -0.004481116 -0.009002647 -0.011269626 0.011789646 -0.020164844 -0.003818946 -0.004463815 0.008957484 0.011204933 0.011725586 -0.028133350 -0.021263115 0.021000251 0.028073858 0.021215331 0.021039987 -0.015851322 0.011759833 -0.003259110 0.015983606 -0.011860803 -0.003396727 0.005827327 0.022633841 0.006463749 -0.005831580 -0.022613955 0.006405407 0.005352349 -0.006029363 -0.023319682 -0.005279965 0.006056073 -0.023272702 0.003539858 0.011810328 0.004786638 -0.003563952 -0.011837787 0.004756056 0.003042382 -0.004335644 -0.012228763 -0.003108197 0.004273819 -0.012268201 0.007197106 0.007764150 -0.008674126 -0.007179000 -0.007766425 -0.008662576 0.005356771 -0.020053799 0.019576485 -0.005311212 0.019950978 0.019490063 -0.002496198 -0.000566348 0.005729209 0.002503758 0.000552535 0.005766149 -0.002543136 -0.006003129 0.000498812 0.002540009 0.006025462 0.000489225 0.002262905 0.006582907 0.001928134 -0.002247476 -0.006544330 0.001920978 0.001780324 -0.002034067 -0.006603145 -0.001782920 0.002035706 -0.006625703 0.003551532 0.004311076 -0.004475967 -0.003529048 -0.004290080 -0.004463291 -0.003842272 0.003173548 -0.003133387 -0.000406166 -0.000679142 0.000664695 0.001057794 -0.000757884 0.000672351 -0.003211285 0.006613399 -0.006433629 0.000386424 0.000687958 0.000658932 0.003806710 -0.003203623 -0.003150126 0.003287400 -0.006597439 -0.006428872 -0.001083922 0.000786114 0.000707544 0.028133350 0.010738093 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1057.09400309079 -1057.09401828496 -0.000015194173 -1057.09401763420 0.000000650760 -1057.09401842147 -0.000000787262 -1057.09401843549 -0.000000014023 -1057.09401845424 -0.000000018748 -1057.09401845453 -0.000000000293 -1057.09401845458 -0.000000000053 -1057.09401845459 -0.000000000007 -1057.09401845 9 1.051983199525e+03 -6.340127038438e+03 2.293353210759e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.016111 -14.015921 -14.005824 -14.005692 -13.994382 -13.994355 -13.975945 -13.975928 -9.998200 -9.997992 -9.917149 -9.916988 -9.895205 -9.895166 -9.889701 -9.889664 -9.888184 -9.888140 -9.887011 -9.886970 -9.885764 -9.885720 -9.883278 -9.883230 -0.912237 -0.910625 -0.854307 -0.846006 -0.800555 -0.799831 -0.764043 -0.756129 -0.737581 -0.710165 -0.663259 -0.654616 -0.653553 -0.653481 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0.374117 0.380818 0.385167 0.386036 0.390417 0.397346 0.399054 0.405063 0.405792 0.408484 0.412860 0.415783 0.425322 0.428289 0.429079 0.434860 0.451245 0.453147 0.456007 0.456603 0.458503 0.464659 0.466261 0.473192 0.477058 0.484682 0.486988 0.489532 0.493939 0.501278 0.504856 0.510191 0.517055 0.521565 0.527130 0.534862 0.536514 0.560492 0.562160 0.566860 0.595838 0.616033 0.624231 0.627095 0.642688 0.655951 0.656702 0.671015 0.679846 0.682684 0.691422 0.692052 0.704241 0.710968 0.738305 0.740366 0.746503 0.753537 0.778329 0.780122 0.802667 0.811404 0.814623 0.833496 0.863325 0.873609 0.885368 0.901197 0.907306 0.928053 0.934498 0.935138 0.943076 0.954480 0.959896 0.978793 0.988098 0.997659 1.000619 1.015918 1.016359 1.052159 1.055326 1.079346 1.094797 1.113397 1.120888 1.141994 1.143569 1.173276 1.180363 1.187812 1.192036 1.246857 1.253761 1.262811 1.271581 1.313426 1.321195 1.367723 1.369243 1.421102 1.424971 1.447522 1.466560 1.503200 1.527357 1.566378 1.600121 22.308402 22.377546 22.380340 22.427293 22.542616 22.576428 22.577574 22.585007 22.637731 22.670877 22.697334 22.705172 22.712763 22.739079 22.795953 22.801797 31.432856 31.437184 31.484077 31.486399 31.537133 31.550880 31.584583 31.607817 22.046605 22.046614 22.046369 22.046376 22.045572 22.045603 22.047014 22.047017 15.960280 15.960269 15.953763 15.952835 15.953993 15.954249 15.956213 15.956257 15.955898 15.955957 15.955834 15.955863 15.954564 15.954575 15.954541 15.954540 1.901642 1.904409 1.956499 2.016347 2.012976 2.024853 1.656362 1.498718 1.730616 2.012481 1.627753 1.645422 1.619501 1.706544 1.769243 1.770429 1.527084 1.632539 1.453683 1.466962 1.490463 1.454758 1.452734 1.457650 1.562846 1.138071 1.080830 1.693425 1.580297 1.750381 1.388623 1.435578 1.418297 1.378121 1.272870 1.516922 1.315258 1.289712 1.486437 1.189674 1.205316 1.323829 1.058112 1.451317 1.439276 1.190032 1.632888 1.448843 1.399330 1.543385 1.803198 1.700041 1.711737 1.208710 1.378701 1.169870 1.159360 1.511991 1.971419 1.927459 1.808979 1.883818 1.461649 1.409085 1.409014 1.498229 2.004904 2.160440 1.328478 1.315155 1.892369 1.610929 1.534679 1.257729 1.290373 1.226683 1.557891 1.722649 1.320290 1.193017 1.214913 1.141285 1.188399 1.104718 1.176023 1.304451 2.477589 1.341114 1.423337 1.476516 1.904962 1.832805 2.567054 1.175153 1.757835 1.087187 0.948083 1.244063 1.615991 1.172720 1.278056 1.128587 1.203960 1.362983 1.130479 1.250744 1.490988 1.317095 1.313914 1.488949 1.820297 1.396634 1.510347 1.743528 1.604363 1.538889 1.535471 1.449917 2.044213 2.010677 1.575440 1.553687 1.833206 1.859715 2.005814 1.693793 1.516093 1.717658 2.014871 1.725517 1.888155 2.100762 2.104939 2.332350 1.970373 2.657505 2.508999 2.417641 2.214777 1.831585 2.100590 2.012768 2.048841 2.385813 2.107706 2.225509 2.059963 2.440014 2.475575 2.555023 2.025684 2.143597 1.764229 2.238331 2.471518 2.118705 2.216868 2.209710 2.532012 2.218331 2.195166 2.753336 2.087638 3.190022 3.444983 1.920084 1.973856 2.147235 2.277358 2.249370 2.205859 2.144461 2.134355 2.766556 2.632846 2.426776 2.450526 2.320167 2.582282 2.604128 2.500866 2.309935 2.471825 2.479793 2.760459 2.561088 3.212663 3.084996 2.907586 2.883488 2.916460 2.866475 3.038673 2.681535 2.845519 2.769163 2.932061 2.890446 2.776784 2.660777 2.916744 2.951781 3.121470 2.959548 2.781113 2.875147 2.600139 2.702860 2.557197 2.693342 2.571646 2.745938 2.907002 2.973217 2.786076 2.900534 3.197891 3.157655 3.007330 2.897943 3.501380 3.634688 3.897508 3.960839 3.021600 2.994303 4.015729 4.006512 57.411886 57.401277 57.401602 57.405848 57.416393 57.406449 57.407118 57.408104 57.403920 57.401592 57.395688 57.398206 57.397403 57.384383 57.380424 57.382309 80.073615 80.073272 80.073317 80.073333 80.087937 80.084812 80.053535 80.049702 1.051983199525D+03 PT29022.200S Sat Sep 9 18:31:39 2017 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 N N N N N N N N 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 -0.049068 -0.048906 -0.091549 -0.091692 -0.644935 -0.642028 -0.644915 -0.641984 0.406822 0.406723 -0.174478 -0.174615 -0.388923 -0.388886 -0.377621 -0.377618 -0.240610 -0.240585 -0.247498 -0.247487 -0.255343 -0.255357 0.245951 0.245991 0.246884 0.246916 0.252786 0.252796 0.224559 0.224524 0.227595 0.227603 0.225726 0.225706 0.334851 0.300439 0.292692 0.353769 0.300443 0.334854 0.353764 0.292704 0.00000 -13.99435 -13.97594 -13.97593 -9.99820 -9.99799 -9.91715 -9.91699 -9.89520 -9.89517 -9.88970 -9.88966 -9.88818 -9.88814 -9.88701 -9.88697 -9.88576 -9.88572 -9.88328 -9.88323 -0.91224 -0.91063 -0.85431 -0.84601 -0.80055 -0.79983 -0.76404 -0.75613 -0.73758 -0.71016 -0.66326 -0.65462 -0.65355 -0.65348 -0.59539 -0.55916 -0.54095 -0.53614 -0.52638 -0.52312 -0.51464 -0.51161 -0.50025 -0.49241 -0.47406 -0.46524 -0.44445 -0.43130 -0.42460 -0.41681 -0.41016 -0.39695 -0.39001 -0.37984 -0.37125 -0.36647 -0.36460 -0.36197 -0.35779 -0.35261 -0.35213 -0.31480 -0.30972 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6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.15983 0.83013 0.88847 0.80544 0.93265 1.08208 0.86503 0.02978 0.21982 0.32249 1.15983 0.83014 0.88843 0.80531 0.93295 1.08190 0.86507 0.02990 0.21966 0.32247 1.15985 0.83022 0.89039 0.79292 0.91605 0.98790 0.98111 0.11261 0.13797 0.34861 1.15985 0.83022 0.89033 0.79301 0.91634 0.98732 0.98154 0.11295 0.13783 0.34863 1.15905 0.83141 0.82052 0.71805 0.95331 1.00155 1.20450 0.19829 0.20784 0.53079 1.15904 0.83141 0.82091 0.71848 0.99601 0.96527 1.19992 0.23897 0.16323 0.54031 1.15904 0.83141 0.82035 0.71764 0.95356 1.00052 1.20587 0.19858 0.20621 0.53253 1.15904 0.83141 0.82078 0.71825 0.99602 0.96547 1.20014 0.23917 0.16341 0.54043 1.17436 0.81386 0.75583 0.43380 0.86446 0.86559 0.86493 -0.03361 -0.03993 -0.08231 1.17436 0.81386 0.75581 0.43383 0.86490 0.86546 0.86466 -0.03460 -0.03947 -0.08168 1.17436 0.81381 0.75840 0.45052 0.90571 0.87557 0.79155 0.01737 0.06004 0.24341 1.17436 0.81381 0.75835 0.45051 0.90564 0.87549 0.79184 0.01740 0.05990 0.24334 1.17441 0.81397 0.75447 0.55597 0.87069 0.86453 0.86884 0.18515 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0.26443 0.51703 0.26444 0.51682 0.26195 0.51682 0.26195 0.48586 0.17756 0.49421 0.19799 0.49441 0.20595 0.46866 0.14341 0.49420 0.19773 0.48579 0.17732 0.46854 0.14303 0.49441 0.20591 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 N N N N N N N N 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 -0.135727 -0.135656 -0.157642 -0.158026 -0.625306 -0.633553 -0.625711 -0.634120 0.383032 0.382863 -0.090747 -0.090643 -0.385624 -0.385418 -0.354412 -0.354451 -0.255943 -0.256027 -0.252536 -0.252606 -0.245799 -0.245768 0.262041 0.263234 0.249717 0.249780 0.249767 0.249884 0.220451 0.220428 0.218537 0.218527 0.221232 0.221225 0.336574 0.307805 0.299645 0.387923 0.308063 0.336883 0.388430 0.299675 0.00000 -4.33712088e-03 1.21204752e-02 3.70461891e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0110 0.0308 0.9416 0.9422 -110.3758 -86.4795 -140.9471 -28.2588 0.0570 0.0325 2.2250 26.1213 -28.3463 -28.2588 0.0570 0.0325 -0.2637 1.0645 -23.6829 -0.5566 0.3656 47.8177 0.1957 0.0303 3.2292 -22.3288 -4710.7907 -4079.2236 -538.5477 -627.2559 -0.6044 -703.5055 -1.2712 -2.4307 -2.9055 -1099.7245 -1071.5455 -1035.1228 -2.4260 0.1670 34.0271 0 -1057.0940185 4.528E-9 2.201E-5 1.6542369,19.420561,-21.0747979,-21.0096919,0.0423431,0.0241508 C01 [X(C16H18N8)] -0.0043371 0.0121205 0.3704619 @ -0.000063374 -0.000004918 -0.000005153 0.000100731 -0.000009449 0.000006456 0.000085619 -0.000020065 -0.000008566 -0.000087666 0.000022652 -0.000010630 0.000016792 -0.000018117 0.000012161 -0.000006582 0.000000697 -0.000033332 -0.000020897 0.000032748 -0.000011736 0.000009870 0.000001175 0.000010976 0.000040587 -0.000025540 0.000072859 -0.000034496 -0.000007511 0.000053204 -0.000004520 0.000040210 -0.000005452 -0.000009379 0.000001850 -0.000056502 -0.000016986 -0.000001668 -0.000010071 0.000005185 0.000010668 0.000000996 -0.000015015 0.000008953 -0.000012147 0.000011362 -0.000001427 -0.000020272 -0.000001658 -0.000002737 -0.000010560 -0.000003982 -0.000002428 -0.000010138 -0.000000599 0.000010505 -0.000011290 -0.000000682 -0.000005173 -0.000002578 0.000014049 -0.000018247 0.000002556 -0.000008294 0.000014617 0.000002521 -0.000023825 -0.000015654 0.000025059 0.000038216 -0.000017411 0.000030955 -0.000002328 -0.000002280 -0.000000473 -0.000002551 0.000005135 -0.000002836 -0.000002936 -0.000010183 -0.000001292 0.000002495 0.000012952 0.000003180 0.000003878 -0.000002222 0.000002233 -0.000005357 0.000001154 0.000000543 0.000005622 -0.000012787 0.000001703 -0.000005110 0.000012450 0.000001533 0.000009057 -0.000007968 -0.000000050 -0.000009632 0.000008793 -0.000000525 -0.000003905 -0.000001907 -0.000000611 -0.000010195 -0.000009355 -0.000014228 -0.000007719 0.000000205 0.000008288 -0.000015311 -0.000006097 0.000017605 0.000007311 0.000004874 0.000007970 0.000002855 0.000001998 -0.000004528 -0.000000426 0.000012598 -0.000019432 0.000009795 -0.000001089 -0.000008396 304.2247999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,9,10,11,12,23,24,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2,24.2/rA:42N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s1s9;s2s10s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3s5s6;s4s7s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000167514 EM64L-G09RevD.01 9-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C16H18N8)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2247999999998 0 1 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,9,10,11,12,23,24,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2,24.2/rA:42N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s1s9;s2s10s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3s5s6;s4s7s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6164.inp" -scrdir="/scratch/" chk=000167514-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 000167514 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 14 14 14 14 14 14 14 14 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 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 2 2 2 2 2 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 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| 0.000243 0.000057 0.081871 0.026647 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.171417e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1937.6966157357 276 648 276 85 85 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 0 304.2247999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,9,10,11,12,23,24,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2,24.2/rA:42N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s1s9;s2s10s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3s5s6;s4s7s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.557217 0.000000 1.406677 4.726148 0.000000 4.726621 1.406444 5.998364 0.000000 3.539090 7.033149 2.332054 8.259487 0.000000 2.586454 5.971292 2.404194 6.944989 2.381834 0.000000 7.033043 3.538562 8.258648 2.331676 10.549863 9.269724 0.000000 5.969832 2.585557 6.942252 2.403905 9.267486 8.465387 2.382060 0.000000 2.511771 2.816311 2.850879 4.216174 5.079984 4.979980 6.150536 4.404820 0.000000 2.817024 2.511872 4.217206 2.851727 6.152400 4.408623 5.080690 4.979869 3.947937 0.000000 1.334023 2.384103 2.350981 3.688039 4.668196 3.917425 5.919681 4.685511 1.500579 2.582238 0.000000 2.384345 1.334080 3.688178 2.351228 5.920375 4.687501 4.668081 3.916538 2.582168 1.500489 1.483799 0.000000 3.651023 2.999105 4.013257 4.230449 6.148233 6.115901 5.850143 4.015111 1.420876 4.540707 2.539808 3.160706 0.000000 2.997980 3.651649 4.229910 4.015269 5.849904 4.018606 6.150931 6.115606 4.540175 1.420940 3.159760 2.539719 5.034539 0.000000 3.140435 3.914239 2.970828 5.291844 4.878679 5.243304 7.106133 5.152498 1.419946 5.042722 2.539234 3.730176 2.441256 5.689505 0.000000 3.916401 3.140143 5.294523 2.970631 7.110392 5.157491 4.877890 5.244256 5.043298 1.419960 3.731139 2.539270 5.690340 2.441286 5.992710 0.000000 4.872576 4.163868 4.967487 5.299091 6.902965 7.239532 6.569217 4.472187 2.463968 5.933491 3.839482 4.515815 1.412455 6.442499 2.822280 7.031760 0.000000 4.163353 4.873100 5.299313 4.969488 6.570012 4.476857 6.905977 7.239701 5.933110 2.464013 4.515178 3.839386 6.442393 1.412432 7.031197 2.822292 7.848496 0.000000 4.504980 4.855941 4.177616 6.169789 5.811681 6.524790 7.696488 5.502201 2.461718 6.322574 3.837853 4.926417 2.819829 6.966828 1.411994 7.272615 2.443073 8.339283 0.000000 4.857949 4.504852 6.172662 4.177935 7.701293 5.508103 5.811746 6.526046 6.323079 2.461739 4.927188 3.837853 6.967432 2.819820 7.272750 1.411998 8.339697 2.443057 8.591596 0.000000 5.226133 4.967469 5.043576 6.181398 6.764165 7.424553 7.461682 5.203436 2.852416 6.706573 4.352982 5.253622 2.451196 7.295256 2.451871 7.732544 1.415251 8.704142 1.414413 9.071965 0.000000 4.968398 5.226362 6.183249 5.044882 7.465003 5.209263 6.766033 7.425402 6.706683 2.852469 5.253750 4.352945 7.295475 2.451197 7.732435 2.451887 8.704325 1.415260 9.071847 1.414401 9.510186 0.000000 2.251085 5.800337 1.352641 6.967646 1.382675 1.375523 9.278832 8.144502 4.192361 4.780706 3.490233 4.627124 5.330452 4.540098 4.253999 5.729733 6.292237 5.315311 5.418410 6.349441 6.338448 6.174497 0.000000 5.800389 2.250915 6.966835 1.352867 9.278765 8.146607 1.382409 1.375301 4.778768 4.193335 4.626565 3.490419 4.539564 5.332381 5.725947 4.254589 5.313711 6.294423 6.345062 5.419531 6.171018 6.340289 8.043906 0.000000 3.862205 2.756270 4.459093 3.784418 6.609073 6.300876 5.362100 3.856818 2.175828 4.168621 2.742274 2.952983 1.094678 4.541954 3.432723 5.355394 2.176834 5.908054 3.914499 6.557296 3.442423 6.797917 5.687973 4.150392 0.000000 2.753074 3.863069 3.781644 4.461505 5.358940 3.858458 6.612570 6.299983 4.167459 2.175838 2.950997 2.742116 4.541576 1.094661 5.354013 3.432723 5.907971 2.176825 6.556340 3.914473 6.797491 3.442423 4.148472 5.690088 4.029845 0.000000 2.955395 4.344880 2.627836 5.686911 4.327274 4.694565 7.600551 5.786464 2.173462 5.093136 2.740556 3.963602 3.431285 5.752383 1.093283 5.916263 3.915480 6.998464 2.176561 7.124986 3.442035 7.608385 3.736866 6.240694 4.334616 5.520954 0.000000 4.347773 2.954653 5.690287 2.626087 7.605801 5.791243 4.324209 4.695960 5.094107 2.173450 3.965147 2.740665 5.753578 3.431305 5.916535 1.093263 6.999253 3.915471 7.124996 2.176550 7.608629 3.442025 6.244983 3.736397 5.522777 4.334607 5.826788 0.000000 5.776194 4.735069 5.920546 5.693947 7.816127 8.140649 6.682778 4.671197 3.453096 6.576253 4.713898 5.213130 2.175479 7.018134 3.918662 7.678827 1.096458 8.396388 3.439226 8.958777 2.182038 9.282581 7.220435 5.550781 2.503033 6.443006 5.011806 7.662677 0.000000 4.733716 5.776882 5.693226 5.922938 6.682044 4.675223 7.820048 8.140635 6.575594 3.453141 5.212082 4.713786 7.017738 2.175454 7.678096 3.918673 8.396206 1.096457 8.958270 3.439207 9.282303 2.182038 5.551340 7.222969 6.442674 2.503034 7.661734 5.011796 8.895140 0.000000 5.220720 5.788640 4.715611 7.082199 6.038932 6.986993 8.556376 6.328210 3.450916 7.192945 4.712622 5.837247 3.916153 7.860938 2.174782 8.067557 3.438388 9.201801 1.096340 9.372670 2.179779 9.890034 5.829079 7.222000 5.010818 7.478902 2.503537 7.864439 4.348345 9.825238 0.000000 5.791202 5.220406 7.085793 4.715350 8.562430 6.334453 6.037965 6.988739 7.193697 3.450928 5.838351 4.712646 7.861691 3.916144 8.067955 2.174775 9.202304 3.438373 9.372846 1.096341 9.890253 2.179760 7.227200 5.829855 7.479990 5.010792 7.864761 2.503517 9.825782 4.348325 10.107861 0.000000 6.301952 5.953337 6.034861 7.098935 7.599248 8.432529 8.177337 5.861409 3.948815 7.784985 5.449380 6.322719 3.445659 8.371700 3.446103 8.793646 2.184025 9.781807 2.183668 10.143819 1.096399 10.594795 7.293190 6.947841 4.349396 7.849968 4.348908 8.631222 2.517918 10.343666 2.515458 10.947790 0.000000 5.954272 6.302193 7.100922 6.036215 8.180987 5.867467 7.601365 8.433583 7.785106 3.948868 6.322848 5.449343 8.371845 3.445656 8.793629 3.446118 9.781933 2.184038 10.143781 2.183663 10.594810 1.096399 6.951600 7.295185 7.850236 4.349398 8.631132 4.348897 10.343842 2.517922 10.947691 2.515444 11.680363 0.000000 3.840058 7.141109 2.463506 8.446278 1.017616 3.278298 10.679401 9.204428 4.870619 6.599260 4.768177 6.146937 5.856605 6.384399 4.494599 7.634352 6.426283 7.245157 5.227685 8.356132 6.157382 8.188887 2.047165 9.361190 6.428410 5.806348 4.023618 8.059190 7.326564 7.388044 5.374768 9.239421 6.906160 8.968037 0.000000 4.355200 7.890124 3.262247 9.068854 1.015324 2.636693 11.376147 10.173062 6.056278 6.819163 5.558246 6.733331 7.151798 6.450340 5.822191 7.675307 7.915321 7.002403 6.748523 8.131037 7.744572 7.828487 2.108548 10.131510 7.592426 6.026759 5.187078 8.196971 8.830797 7.041366 6.900240 8.938411 8.559261 8.443921 1.760046 0.000000 3.586648 6.922391 3.327929 7.834474 2.650072 1.015008 10.150755 9.441583 5.976967 5.185456 4.914268 5.618970 7.082102 4.638491 6.214534 5.837612 8.193883 4.837710 7.463380 5.982572 8.370179 5.524779 2.115069 9.069604 7.232713 4.496210 5.634790 6.529187 9.076006 4.862199 7.879584 6.754087 9.358705 6.020906 3.651629 2.527994 0.000000 2.131438 5.190240 2.537386 6.058885 3.266071 1.026567 8.370967 7.730247 4.641503 3.438290 3.372453 3.882981 5.746467 3.105519 5.106742 4.142018 6.980277 3.583110 6.467291 4.497423 7.297275 4.258404 2.016108 7.303070 5.822365 3.129042 4.640056 4.816973 7.855789 3.938440 7.034270 5.349201 8.352593 4.989056 4.057072 3.640031 1.782848 0.000000 7.892033 4.356090 9.069557 3.263858 11.377988 10.178168 1.015200 2.637119 6.817102 6.059452 6.733879 5.559869 6.447127 7.154797 7.672273 5.827103 6.997080 7.919274 8.126150 6.754262 7.822465 7.749737 10.133680 2.109190 6.024674 7.594408 8.194783 5.192387 7.035350 8.834471 8.933163 6.906849 8.436839 8.564864 11.459657 12.219465 11.076828 9.297402 0.000000 7.141958 3.840061 8.446656 2.463613 10.680797 9.208030 1.017543 3.278612 6.598458 4.872047 6.147133 4.768753 6.386037 5.860877 7.630915 4.493350 7.245806 6.430836 8.352279 5.227415 8.186805 6.159973 9.362613 2.047387 5.811109 6.433939 8.054460 4.018893 7.390366 7.332451 9.234147 5.372605 8.965642 6.908970 10.900723 11.459782 10.031387 8.258864 1.760503 0.000000 5.188201 2.130525 6.055536 2.537122 8.368006 7.729213 3.266278 1.026577 3.434101 4.640881 3.880568 3.371240 3.101544 5.745236 4.137046 5.107472 3.578368 6.979461 4.491839 6.468108 4.252879 7.297357 7.300157 2.016144 3.126828 5.820321 4.812396 4.641667 3.934516 7.854608 5.343601 7.035720 4.983641 8.352816 8.254709 9.291306 8.724869 7.066985 3.640730 4.057420 0.000000 6.921868 3.587365 7.832438 3.329002 10.148862 9.441919 2.651311 1.014931 5.183343 5.978410 5.618413 4.914989 4.639329 7.085006 5.832128 6.215091 4.837059 8.197032 5.976043 7.464552 5.520271 8.372559 9.067944 2.115764 4.500902 7.236203 6.522583 5.633908 4.863931 9.079835 6.745847 7.880123 6.015882 9.361289 10.028183 11.071658 10.424890 8.726332 2.525790 3.653112 1.783349 0.000000 C16H18N8 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 0 304.2247999999998 AuxInfo=1/0/N:21,22,17,19,18,20,13,15,14,16,9,10,11,12,23,24,5,6,7,8,1,2,3,4/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18,19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,21.2,22.2,23.2,24.2/rA:42N2N2N2N2NNNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s1;s2;;;;;;;s1s9;s2s10s11;s9;s10;s9;s10;s13;s14;s15;s16;s17s19;s18s20;s3s5s6;s4s7s8;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s5;s5;s6;s6;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2327271 0.2157356 0.1192034 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= 16290 NPrTT= 83994 LenC2= 13946 LenP2D= 43404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 9.74D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 266 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1056.74491488860 -1056.87423015875 -0.129315270150 -1057.07296970188 -0.198739543122 -1057.07457673860 -0.001607036722 -1057.09182582668 -0.017249088085 -1057.09373300143 -0.001907174750 -1057.09393843131 -0.000205429874 -1057.09394515389 -0.000006722580 -1057.09396938039 -0.000024226500 -1057.09396841932 0.000000961063 -1057.09396978447 -0.000001365148 -1057.09396981334 -0.000000028863 -1057.09396994679 -0.000000133459 -1057.09396995448 -0.000000007690 -1057.09396995477 -0.000000000291 -1057.09396995478 -0.000000000009 -1057.09396995478 0.000000000009 -1057.09396995 17 1.051983518581e+03 -6.340127449390e+03 2.293353345118e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510409. IVT= 250930 IEndB= 250930 NGot= 939524096 MDV= 208640516 LenX= 208640516 LenY= 208563899 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= 38226 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= 939523396 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271975. 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= 38226 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= 1.62D-14 1.00D-09 XBig12= 1.96D+03 3.98D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 6.40D+02 6.45D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 1.99D+00 1.55D-01. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 1.21D-03 2.81D-03. 98 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 1.36D-07 2.41D-05. 12 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 1.52D-11 2.44D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 2.90D-15 4.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 616 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 284.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.629 38.276 320.707 0.029 -0.030 145.596 887.352 153.518 595.194 0.129 -0.111 287.021 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4753.100S Sat Sep 9 18:51:38 2017 -14.01611 -14.01592 -14.00583 -14.00570 -13.99439 -13.99436 -13.97595 -13.97593 -9.99821 -9.99800 -9.91714 -9.91698 -9.89519 -9.89515 -9.88969 -9.88966 -9.88818 -9.88813 -9.88701 -9.88697 -9.88575 -9.88571 -9.88327 -9.88322 -0.91224 -0.91063 -0.85431 -0.84601 -0.80056 -0.79983 -0.76404 -0.75612 -0.73758 -0.71017 -0.66326 -0.65462 -0.65355 -0.65348 -0.59539 -0.55916 -0.54095 -0.53614 -0.52638 -0.52312 -0.51464 -0.51161 -0.50026 -0.49242 -0.47406 -0.46523 -0.44443 -0.43131 -0.42460 -0.41681 -0.41016 -0.39695 -0.39001 -0.37984 -0.37125 -0.36647 -0.36460 -0.36197 -0.35779 -0.35261 -0.35213 -0.31479 -0.30971 -0.29958 -0.29908 -0.29342 -0.28465 -0.28230 -0.27928 -0.27137 -0.26543 -0.22467 -0.22415 -0.21149 -0.21029 -0.20764 -0.20504 -0.17931 -0.15827 -0.15743 -0.14297 -0.06148 -0.03644 -0.01522 -0.01518 -0.00927 0.02178 0.04201 0.04888 0.04973 0.06160 0.08505 0.08815 0.10734 0.10910 0.11106 0.11725 0.12282 0.12333 0.13730 0.14122 0.14689 0.15019 0.15170 0.15566 0.15642 0.16901 0.17732 0.17776 0.17902 0.18800 0.19026 0.20193 0.20928 0.22065 0.23316 0.23531 0.24364 0.24830 0.25443 0.27042 0.27675 0.27695 0.28800 0.29210 0.29739 0.30213 0.30430 0.31265 0.31380 0.31726 0.32251 0.32310 0.33029 0.34956 0.35656 0.36065 0.36211 0.37403 0.37410 0.38082 0.38519 0.38606 0.39043 0.39735 0.39902 0.40503 0.40584 0.40847 0.41286 0.41583 0.42540 0.42832 0.42909 0.43489 0.45125 0.45315 0.45599 0.45661 0.45852 0.46466 0.46627 0.47317 0.47706 0.48468 0.48699 0.48950 0.49396 0.50135 0.50486 0.51017 0.51704 0.52163 0.52713 0.53486 0.53652 0.56049 0.56214 0.56686 0.59585 0.61607 0.62423 0.62712 0.64268 0.65595 0.65673 0.67098 0.67986 0.68266 0.69145 0.69208 0.70425 0.71102 0.73832 0.74037 0.74652 0.75355 0.77835 0.78012 0.80266 0.81141 0.81461 0.83352 0.86332 0.87363 0.88538 0.90120 0.90732 0.92805 0.93451 0.93515 0.94309 0.95448 0.95995 0.97879 0.98814 0.99765 1.00066 1.01595 1.01637 1.05219 1.05534 1.07935 1.09482 1.11342 1.12090 1.14200 1.14359 1.17328 1.18040 1.18782 1.19207 1.24689 1.25384 1.26283 1.27159 1.31345 1.32123 1.36771 1.36921 1.42099 1.42492 1.44742 1.46650 1.50318 1.52733 1.56637 1.60011 22.30841 22.37753 22.38033 22.42730 22.54262 22.57644 22.57758 22.58502 22.63774 22.67089 22.69735 22.70518 22.71277 22.73908 22.79596 22.80181 31.43285 31.43718 31.48407 31.48639 31.53713 31.55088 31.58458 31.60781 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 N N N N N N N N 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 -0.135829 -0.135758 -0.157526 -0.157909 -0.625324 -0.633466 -0.625729 -0.634036 0.383032 0.382865 -0.090561 -0.090452 -0.385642 -0.385439 -0.354483 -0.354526 -0.255930 -0.256015 -0.252542 -0.252614 -0.245834 -0.245803 0.261844 0.263040 0.249754 0.249816 0.249757 0.249876 0.220452 0.220431 0.218537 0.218529 0.221246 0.221239 0.336573 0.307805 0.299641 0.387929 0.308065 0.336882 0.388436 0.299670 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 N N N N N N N N C C C C C C C C C C C C C C C C -0.135829 -0.135758 -0.157526 -0.157909 0.019055 0.054104 0.019217 0.054069 0.383032 0.382865 -0.090561 -0.090452 -0.135889 -0.135623 -0.104725 -0.104650 -0.035478 -0.035584 -0.034005 -0.034085 -0.024588 -0.024564 0.261844 0.263040 0.00000 -1.07306737e-02 -7.61220776e-03 -3.70697596e-01 3.86628964e+02 3.82760237e+01 3.20706731e+02 2.87253421e-02 -3.01973681e-02 1.45596422e+02 -3.2837 -2.2806 -0.0005 -0.0003 0.0003 1.2054 15.3445 33.0522 49.9552 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 15.3444 33.0219 49.9549 51.4440 52.0390 53.4204 60.6258 69.8934 79.1514 121.4642 135.4392 157.5669 170.5335 192.0272 200.9050 232.0788 236.5808 258.3273 258.7890 266.1323 330.8246 390.5326 400.9385 401.3608 403.6703 404.9288 421.7440 449.3666 468.2235 476.2676 481.5516 515.7863 517.8698 534.8120 591.0267 591.2892 613.5032 618.9994 646.1701 653.4096 659.7866 681.5798 696.2316 696.4830 716.5322 742.1839 743.9724 747.9993 770.0135 803.4858 834.8926 845.3260 845.9860 912.8912 916.1143 934.9057 953.2313 965.9997 966.2429 984.5125 984.5497 989.7208 989.9615 1000.5868 1009.0768 1023.7071 1027.4112 1046.7123 1048.5711 1076.7037 1079.1975 1082.2112 1120.4928 1165.1004 1168.5846 1169.1192 1190.0878 1190.5300 1218.1131 1306.7741 1318.1419 1338.7420 1373.8056 1375.3397 1427.4964 1427.7269 1466.0601 1469.1524 1485.6690 1489.7223 1492.5010 1496.4121 1543.4111 1545.0144 1576.8055 1582.5253 1583.8820 1584.5686 1605.4356 1606.4710 1618.4074 1623.2080 3115.5660 3115.5976 3127.5404 3127.5737 3145.2867 3145.4305 3158.1707 3158.3047 3173.4622 3173.6730 3448.9397 3449.2644 3554.8191 3556.0704 3671.0735 3671.8567 3709.0068 3710.5199 5.6185 4.7341 4.3303 4.5821 5.1537 4.5095 4.7112 4.6517 4.5834 3.3810 4.8570 1.4087 1.4396 3.4555 3.5407 4.4586 5.4890 3.8302 4.4162 4.9013 4.0541 1.9556 2.4792 2.8291 2.5477 1.3364 2.3550 3.9752 2.4953 5.8740 3.3903 1.1763 1.1726 4.7699 5.0242 5.3001 6.4234 6.0612 4.3028 3.7606 4.9639 4.3699 1.7625 1.5476 5.3354 1.5080 1.3782 1.9048 2.7865 3.8685 4.4232 1.2595 1.2462 1.5753 1.4554 5.0320 3.6494 1.3950 1.3950 1.3533 1.3304 5.5708 5.2926 2.0170 1.7828 2.4044 2.1766 2.0819 2.0518 1.9234 1.6433 2.3819 2.9358 3.1831 1.0528 1.1599 1.1234 1.1178 3.7698 1.7943 1.3394 2.5398 7.5063 8.3773 2.3537 2.2628 3.0062 2.9920 2.2054 2.9566 2.9232 2.1947 3.8353 2.8137 1.8127 5.7554 5.9829 2.1026 5.7342 5.9907 1.4354 1.4989 1.0843 1.0843 1.0891 1.0891 1.0945 1.0944 1.0974 1.0974 1.0965 1.0965 1.0517 1.0516 1.0450 1.0451 1.0963 1.0963 1.1044 1.1044 0.0008 0.0030 0.0064 0.0071 0.0082 0.0076 0.0102 0.0134 0.0169 0.0294 0.0525 0.0206 0.0247 0.0751 0.0842 0.1415 0.1810 0.1506 0.1743 0.2045 0.2614 0.1757 0.2348 0.2685 0.2446 0.1291 0.2468 0.4729 0.3223 0.7850 0.4632 0.1844 0.1853 0.8038 1.0340 1.0918 1.4245 1.3683 1.0585 0.9460 1.2731 1.1961 0.5034 0.4423 1.6139 0.4894 0.4494 0.6279 0.9734 1.4715 1.8166 0.5303 0.5255 0.7735 0.7197 2.5913 1.9537 0.7670 0.7674 0.7729 0.7598 3.2151 3.0560 1.1897 1.0695 1.4846 1.3537 1.3439 1.3292 1.3138 1.1276 1.6436 2.1716 2.5458 0.8470 0.9341 0.9375 0.9335 3.2956 1.8053 1.3712 2.6819 8.3470 9.3363 2.8259 2.7176 3.8069 3.8049 2.8681 3.8659 3.8365 2.8955 5.3828 3.9573 2.6554 8.4923 8.8432 3.1105 8.7078 9.1091 2.2152 2.3269 6.2010 6.2012 6.2767 6.2769 6.3796 6.3797 6.4489 6.4493 6.5064 6.5072 7.3706 7.3717 7.7804 7.7865 8.7050 8.7088 8.9512 8.9590 0.6199 2.8944 0.0325 4.7538 9.4727 0.0727 2.1715 1.9508 2.8612 46.0440 0.1123 8.7172 115.3601 18.0273 18.0039 16.8299 0.2988 1.9678 6.4318 0.7862 56.8356 42.5625 4.9938 0.3849 52.0941 590.5302 5.1040 0.0378 13.5594 6.9653 1.4432 100.9588 45.0517 0.4632 31.9919 2.3556 0.4131 1.2536 6.4256 20.1836 4.5234 29.1190 43.0079 68.0784 13.1853 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