Gaussian 09 GINC-KIMIK2070 CBGUSER 000138465 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,3,12,4,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,9.3,10.3,11.1,12.1/rA:21O1N1CC3C3CC3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s3s4;s3;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15736.inp" -scrdir="/scratch/" chk=000138465.chk nprocshared=4 mem=3GB #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 000138465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 3 4 4 4 6 6 6 7 7 8 8 9 9 10 10 11 5 12 5 6 13 14 5 7 8 12 15 16 9 17 10 18 11 19 11 20 21 1.2474 1.1604 1.5427 1.5292 1.097 1.0971 1.4542 1.395 1.395 1.4704 1.0964 1.0965 1.3948 1.0851 1.3949 1.0868 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 13 5 5 7 1 1 3 3 3 3 12 12 15 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 13 14 13 14 14 7 8 8 3 4 4 12 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 114.6073 108.0439 107.9515 108.9252 108.3943 108.7917 119.9995 120.0033 119.9972 119.5136 120.6303 119.8533 111.8572 109.6369 109.6661 109.6001 109.425 106.5103 120.0046 122.6505 117.3446 119.9943 121.4335 118.5722 119.9964 120.0373 119.9662 120.0003 120.0206 119.9791 120.0071 120.0017 119.9912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A34 A35 2 2 12 12 6 6 19 19 -1 -2 180.0246 estimate D2E/DX2|estimate D2E/DX2 180.0627 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 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 7 7 8 8 5 5 8 8 5 5 7 7 4 4 17 17 4 4 18 18 7 7 19 19 8 8 20 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 1 4 1 4 1 4 12 15 16 12 15 16 12 15 16 1 3 1 3 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 21 1.9182 -177.4812 -119.7083 60.8922 122.7967 -56.6028 178.1221 -60.083 56.5289 -60.7343 61.0606 177.6725 57.4879 179.2828 -64.1053 -179.4013 -0.0086 0.5829 179.9755 179.9888 -0.1882 0.0046 179.8276 -179.9887 0.0219 -0.0046 -179.9939 -0.0048 179.9553 -179.837 0.1231 0.0047 -179.9988 179.9943 -0.0092 0.0049 179.9898 -179.9552 0.0297 -0.0049 -179.9897 179.9986 0.0138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3792 LenP2D= 13362. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 8.94D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00310 0.01370 0.01940 0.02132 0.02155 0.02156 0.02156 0.02157 0.02157 0.02158 0.02183 0.03368 0.04473 0.04900 0.05197 0.06033 0.06644 0.07423 0.09076 0.12688 0.13044 0.15532 0.15996 0.16000 0.16003 0.16050 0.16262 0.21879 0.21975 0.22048 0.22939 0.23272 0.24401 0.25057 0.26659 0.29368 0.30077 0.33936 0.34017 0.34061 0.34100 0.35174 0.35253 0.35266 0.35272 0.35403 0.35580 0.38821 0.42110 0.42465 0.44826 0.46247 0.46555 0.48399 0.83779 1.20005 RFO step: Lambda=-1.33069328D-08. 1 2 0.00066975 0.00000031 0.00000017 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.39404 2.25534 2.90068 2.92487 2.09219 2.09220 2.83346 2.68701 2.68804 2.78135 2.08821 2.08820 2.66630 2.06951 2.66077 2.06940 2.67332 2.06963 2.67685 2.06974 2.07049 1.94148 1.91037 1.91017 1.92313 1.92321 1.85339 2.13826 2.06442 2.08050 2.09672 2.11490 2.07157 1.95253 1.91816 1.91825 1.91229 1.91248 1.84719 2.09946 2.10454 2.07918 2.10209 2.06158 2.11952 2.09567 2.09330 2.09422 2.09444 2.09450 2.09425 2.09421 2.09381 2.09517 3.13532 3.14167 -0.00037 3.14109 -2.12972 1.01175 2.12892 -1.01280 3.14125 -1.01357 1.01258 -1.02001 1.10835 3.13450 1.01953 -3.13528 -1.10914 -3.14146 0.00026 0.00028 -3.14119 -3.14133 0.00035 0.00012 -3.14139 3.14136 -0.00012 -0.00009 -3.14156 -0.00004 3.14155 3.14146 -0.00013 -0.00001 -3.14159 3.14146 -0.00011 -0.00006 -3.14158 3.14154 0.00001 0.00009 -3.14157 -3.14152 0.00000 -0.00001 0.00005 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00005 0.00002 0.00003 0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00011 0.00005 -0.00023 -0.00018 -0.00022 -0.00016 -0.00021 -0.00016 -0.00020 -0.00022 -0.00021 -0.00023 -0.00024 -0.00024 -0.00022 -0.00023 -0.00023 -0.00002 -0.00008 -0.00001 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00006 0.00001 0.00000 0.00001 0.00002 -0.00005 0.00002 0.00001 0.00000 0.00002 0.00002 0.00000 -0.00004 0.00000 -0.00003 0.00000 0.00002 0.00000 0.00001 -0.00005 -0.00001 0.00004 0.00002 0.00001 -0.00002 0.00003 -0.00004 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00005 0.00003 0.00010 -0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00000 -0.00005 0.00006 0.00000 -0.00001 0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00003 -0.00003 -0.00002 -0.00004 -0.00033 -0.00038 -0.00032 -0.00037 -0.00031 -0.00037 0.00129 0.00137 0.00133 0.00126 0.00134 0.00131 0.00126 0.00134 0.00130 0.00005 0.00010 0.00009 0.00014 0.00004 0.00001 -0.00001 -0.00003 -0.00003 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00011 0.00003 0.00000 0.00000 0.00005 -0.00005 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00003 0.00005 0.00002 0.00003 -0.00002 0.00006 -0.00005 0.00000 -0.00006 0.00001 0.00005 0.00001 -0.00005 0.00002 0.00008 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00010 0.00010 0.00000 -0.00001 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00001 -0.00002 -0.00014 0.00001 -0.00056 -0.00056 -0.00054 -0.00054 -0.00052 -0.00052 0.00109 0.00115 0.00112 0.00103 0.00110 0.00107 0.00104 0.00111 0.00107 0.00003 0.00002 0.00008 0.00008 0.00005 0.00001 -0.00001 -0.00004 -0.00003 -0.00005 0.00003 0.00001 -0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 2.39404 2.25536 2.90057 2.92490 2.09219 2.09220 2.83351 2.68696 2.68805 2.78135 2.08821 2.08821 2.66629 2.06951 2.66072 2.06939 2.67327 2.06963 2.67684 2.06974 2.07049 1.94143 1.91035 1.91022 1.92316 1.92323 1.85337 2.13832 2.06437 2.08050 2.09666 2.11491 2.07161 1.95254 1.91811 1.91826 1.91237 1.91244 1.84718 2.09946 2.10452 2.07920 2.10209 2.06148 2.11962 2.09567 2.09329 2.09422 2.09444 2.09454 2.09421 2.09421 2.09383 2.09515 3.13518 3.14168 -0.00093 3.14053 -2.13026 1.01121 2.12840 -1.01332 -3.14085 -1.01242 1.01370 -1.01898 1.10946 3.13557 1.02057 -3.13418 -1.10806 -3.14144 0.00028 0.00036 -3.14110 -3.14128 0.00037 0.00011 -3.14143 3.14133 -0.00016 -0.00006 -3.14156 -0.00006 3.14154 3.14148 -0.00010 -0.00003 -3.14159 3.14146 -0.00010 -0.00004 -3.14158 3.14155 0.00001 0.00008 -3.14156 -3.14155 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000009 0.003856 0.000670 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.927780e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 2 3 3 3 3 4 4 4 6 6 6 7 7 8 8 9 9 10 10 11 5 12 5 6 13 14 5 7 8 12 15 16 9 17 10 18 11 19 11 20 21 1.2669 1.1935 1.535 1.5478 1.1071 1.1071 1.4994 1.4219 1.4225 1.4718 1.105 1.105 1.4109 1.0951 1.408 1.0951 1.4147 1.0952 1.4165 1.0953 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 13 5 5 7 1 1 3 3 3 3 12 12 15 4 4 9 4 4 10 7 7 11 8 8 11 9 9 10 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 6 13 14 13 14 14 7 8 8 3 4 4 12 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 10 21 21 111.2386 109.4564 109.4446 110.1874 110.1916 106.1915 122.5134 118.2826 119.204 120.1334 121.1746 118.6921 111.8714 109.9027 109.9073 109.5661 109.5773 105.8362 120.2905 120.5811 119.1285 120.4407 118.1197 121.4396 120.0729 119.9372 119.9899 120.0027 120.0058 119.9914 119.9892 119.9666 120.0442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A34 2 12 6 19 -1 179.6404 -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 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 7 7 8 8 5 5 8 8 5 5 7 7 4 4 17 17 4 4 18 18 7 7 19 19 8 8 20 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 5 5 5 5 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 1 4 1 4 1 4 12 15 16 12 15 16 12 15 16 1 3 1 3 9 17 9 17 10 18 10 18 11 19 11 19 11 20 11 20 10 21 10 21 9 21 9 -0.0214 179.9713 -122.0239 57.9688 121.9784 -58.029 -180.0198 -58.0733 58.0165 -58.4424 63.504 179.5938 58.415 -179.6386 -63.5488 -179.9927 0.0148 0.0158 -179.9767 -179.9847 0.0203 0.0067 -179.9883 179.9867 -0.0066 -0.0051 -179.9984 -0.0024 179.9974 179.9926 -0.0076 -0.0007 -179.9996 179.9923 -0.0066 -0.0035 -179.9995 179.9967 0.0007 0.005 -179.9989 -179.996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:11,9,10,6,7,8,3,12,4,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,9.3,10.3,11.1,12.1/rA:21O1N1CC3C3CC3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s3s4;s3;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.424760 0.000000 2.414940 3.500889 0.000000 2.349340 6.079199 2.593831 0.000000 1.247447 4.970362 1.542658 1.454220 0.000000 2.810826 2.630758 1.529223 3.931506 2.585137 0.000000 3.601910 6.102295 2.922481 1.394955 2.467630 4.441679 0.000000 2.790611 7.372157 3.873821 1.394954 2.467676 5.051916 2.416099 0.000000 4.763964 7.410043 4.316372 2.416079 3.746667 5.836401 1.394828 2.789886 0.000000 4.184379 8.486384 5.009605 2.415987 3.746653 6.313204 2.789687 1.394867 2.416006 0.000000 4.996227 8.502775 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13250 0.85918 0.97394 0.86460 1.34944 1.07858 0.95162 0.44696 0.20768 0.35014 1.16036 0.82966 0.94777 0.72768 0.97817 0.93500 0.83098 0.17769 0.19263 0.21382 1.17422 0.81413 0.72548 0.65066 0.84832 0.91031 0.93870 0.07295 0.15054 0.21410 1.17428 0.81379 0.75855 0.40877 0.92027 0.93349 0.79858 -0.09182 -0.25542 0.22974 1.17459 0.81370 0.79268 0.33636 0.94546 0.86706 0.66959 0.04460 0.06021 0.17498 1.17418 0.81423 0.72638 0.64288 0.84008 0.89943 0.97342 0.05319 0.09966 0.22430 1.17435 0.81395 0.75419 0.55598 0.94993 0.93728 0.74638 0.09634 0.08069 0.23583 1.17436 0.81398 0.75655 0.53882 0.92470 0.96964 0.73079 0.04203 0.19868 0.20601 1.17437 0.81407 0.75476 0.51986 0.92297 0.95097 0.75458 -0.02898 0.15954 0.23590 1.17438 0.81410 0.75628 0.51843 0.94342 0.93114 0.75173 0.08699 0.01388 0.23881 1.17441 0.81409 0.76093 0.51401 0.94972 0.92994 0.73567 0.13069 -0.01443 0.22906 1.17462 0.81372 0.78208 0.32735 0.88946 0.85668 0.78610 0.15883 0.17283 0.21042 0.51135 0.23563 0.51174 0.23839 0.50583 0.22287 0.50555 0.22408 0.52220 0.22153 0.51367 0.20335 0.51961 0.24041 0.51930 0.23846 0.51942 0.23776 -5.0781 0.7982 0.0797 5.1410 -82.8955 -72.2438 -70.5151 -9.7883 0.4073 0.1454 -7.6773 2.9744 4.7030 -9.7883 0.4073 0.1454 -196.3930 14.8230 0.1114 -28.0282 -56.1104 0.5320 13.4688 -3.9673 0.1133 0.1028 -3805.4298 -576.0767 -85.6618 -284.2303 9.1616 -13.6659 0.1069 -0.8356 -0.3675 -645.5846 -568.5929 -112.8896 1.8937 0.4720 2.8227 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:11,9,10,6,7,8,3,12,4,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,9.3,10.3,11.1,12.1/rA:21O1N1CC3C3CC3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s3s4;s3;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.409438 0.000000 2.431784 3.542788 0.000000 2.412419 6.145412 2.610421 0.000000 1.266874 4.981042 1.534975 1.499401 0.000000 2.753598 2.665285 1.547774 3.941247 2.544214 0.000000 3.706106 6.261670 3.004234 1.421903 2.561620 4.535623 0.000000 2.834207 7.438053 3.901994 1.422450 2.508529 5.050783 2.453344 0.000000 4.869120 7.609146 4.415130 2.456909 3.847656 5.945195 1.410947 2.827701 0.000000 4.242003 8.600682 5.066902 2.456695 3.811048 6.344743 2.829725 1.408021 2.451746 0.000000 5.085043 8.677605 5.275409 2.837022 4.335731 6.723698 2.447946 2.446168 1.414659 1.416527 0.000000 4.219049 1.193473 2.501827 5.106543 3.854181 1.471825 5.398129 6.343521 6.788691 7.559773 7.753191 0.000000 3.154926 3.608289 1.107139 2.871694 2.171181 2.191817 2.928021 4.209197 4.270230 5.230556 5.257059 2.756980 0.000000 3.154554 3.608101 1.107146 2.871936 2.171034 2.191876 2.928498 4.209502 4.270913 5.231080 5.257755 2.756838 1.770631 0.000000 2.670585 3.210247 2.186594 4.203418 2.775729 1.105035 4.958970 5.154058 6.336324 6.488003 6.994605 2.115828 2.552201 3.104305 0.000000 2.669576 3.210452 2.186647 4.203431 2.775347 1.105026 4.959296 5.154028 6.336828 6.488213 6.995053 2.115962 3.104293 2.552628 1.763130 0.000000 4.062021 5.493965 2.638691 2.192167 2.803490 4.168956 1.095140 3.452151 2.166657 3.924783 3.434261 4.767313 2.380436 2.380698 4.718170 4.718481 0.000000 2.472024 7.627827 4.199900 2.165846 2.672651 5.069297 3.435121 1.095078 3.922488 2.188657 3.448605 6.472631 4.645386 4.645553 5.030254 5.029992 4.345052 0.000000 5.838439 7.951490 5.045814 3.448579 4.733808 6.593471 2.175450 3.922902 1.095203 3.444149 2.179357 7.257809 4.769639 4.770378 7.051921 7.052554 2.490601 5.017678 0.000000 4.894722 9.578316 6.035528 3.448648 4.681470 7.224358 3.924983 2.173599 3.443915 1.095259 2.181102 8.503455 6.240008 6.240521 7.293014 7.293179 5.020027 2.526978 4.348667 0.000000 6.156838 9.700578 6.344552 3.932676 5.431318 7.808710 3.439931 3.438561 2.179479 2.181996 1.095654 8.806940 6.279447 6.280215 8.081073 8.081611 4.335791 4.357290 2.509367 2.512574 0.000000 2.5284554 0.4102617 0.3545451 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3779 LenP2D= 13289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.01D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.528481824715 -515.591401818581 -0.062919993866 -515.653140559379 -0.061738740798 -515.332863783086 0.320276776293 -515.704286210254 -0.371422427168 -515.728655267140 -0.024369056885 -515.728840906283 -0.000185639144 -515.728865282142 -0.000024375859 -515.728871737957 -0.000006455815 -515.728937107318 -0.000065369361 -515.728937118376 -0.000000011058 -515.728937218966 -0.000000100590 -515.728937276473 -0.000000057507 -515.728937286817 -0.000000010344 -515.728937287939 -0.000000001123 -515.728937287975 -0.000000000036 -515.728937287997 -0.000000000022 -515.728937287994 0.000000000003 -515.728937288 18 5.137490528066e+02 -2.394516835374e+03 7.680164982784e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.99786365e+00 3.14031829e-01 3.13583469e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.007258956 -0.030138570 -0.000067401 0.056174424 0.047584428 -0.000833604 -0.008636822 0.002121969 -0.000970923 0.006474569 0.007283141 0.000660566 0.025279077 0.003886489 -0.000657615 0.001394132 -0.003849390 0.000261039 -0.003241533 0.017792467 0.000423337 -0.013355002 -0.014134615 -0.000314113 -0.000154243 0.011365195 0.000131539 -0.005574256 -0.008561033 -0.000199241 -0.012104526 0.006247433 -0.000133557 -0.055622054 -0.047271197 0.001186988 -0.001076431 0.007227281 0.002838065 -0.001414926 0.007446458 -0.001978376 0.001815274 -0.004292950 0.003596326 0.001202249 -0.004174279 -0.003906412 0.006855577 0.000882803 0.000054647 0.006400168 -0.004344392 0.000043385 -0.000782162 0.006205425 0.000032912 -0.004778027 -0.003966659 -0.000100043 -0.006114443 0.002689996 -0.000067517 0.056174424 0.014962608 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -515.737892964285 -515.737914877341 -0.000021913056 -515.737915081147 -0.000000203806 -515.737915133540 -0.000000052393 -515.737915148537 -0.000000014997 -515.737915149013 -0.000000000476 -515.737915149061 -0.000000000048 -515.737915149081 -0.000000000019 -515.737915149086 -0.000000000006 -515.737915149 9 5.130598478894e+02 -2.378942477444e+03 7.606553207275e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 402653184 MDV= 356577369 LenX= 356577369 LenY= 356557884 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= 9591 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 O O O O O O O O O O O O O O O O O O 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 -18.772677 -14.015413 -10.008687 -9.951539 -9.951200 -9.938934 -9.937102 -9.935967 -9.934237 -9.931462 -9.929526 -9.928396 -0.968122 -0.838604 -0.801848 -0.751060 -0.713097 -0.699551 -0.647268 -0.584362 -0.565719 -0.513880 -0.490197 -0.464358 -0.452462 -0.432370 -0.420415 -0.406582 -0.397413 -0.386966 -0.384178 -0.361947 -0.349397 -0.334751 -0.327621 -0.320945 -0.301896 -0.293495 -0.289786 -0.252825 -0.249665 -0.222848 -0.112592 -0.061206 -0.025059 -0.014769 -0.008241 0.057150 0.074394 0.086743 0.092653 0.111164 0.119441 0.120574 0.135163 0.142311 0.145629 0.155155 0.181488 0.188494 0.194801 0.208163 0.214446 0.232189 0.239748 0.250735 0.259808 0.267130 0.270560 0.287166 0.306731 0.307225 0.318478 0.326010 0.337059 0.342879 0.350403 0.357336 0.363125 0.378460 0.383572 0.389354 0.391379 0.404207 0.415995 0.440743 0.444483 0.461013 0.467393 0.470534 0.492955 0.515674 0.548574 0.575875 0.595933 0.598340 0.621173 0.622243 0.636343 0.649846 0.704334 0.755727 0.771023 0.778626 0.795845 0.863925 0.878905 0.891089 0.918702 0.935048 0.950326 0.958967 0.995955 1.031994 1.044649 1.110071 1.116250 1.131130 1.150484 1.211490 1.278478 1.295621 1.313628 1.418285 1.468747 1.648599 22.277590 22.472577 22.480939 22.530445 22.571073 22.597177 22.641522 22.658765 22.669581 22.753399 31.483496 41.524876 29.117075 22.047968 15.955861 15.950059 15.956259 15.953548 15.955588 15.954558 15.956044 15.955512 15.955598 15.954582 2.612843 2.206511 1.512879 1.515560 1.617253 1.620597 1.572093 1.558993 1.493256 1.366824 1.226706 1.363734 0.921203 1.425005 1.497859 1.462589 1.203979 1.568949 1.164942 1.722195 1.029830 1.495289 1.524147 1.448212 1.958882 1.492085 1.423772 1.211361 1.265538 2.334186 1.755851 1.386420 1.675622 1.812404 1.748029 1.236085 1.236399 1.762025 1.131838 1.113349 1.102971 1.147654 1.283913 1.542000 1.573207 1.558651 1.543822 1.434720 1.112971 1.147354 1.735634 1.300923 1.344008 1.267192 1.573117 1.682845 1.152400 1.314994 1.766837 1.277966 1.708569 1.888215 1.380451 1.595428 1.875326 1.696702 1.410289 1.846876 1.432617 1.746436 2.098703 1.879247 2.150469 1.390150 1.905375 1.386225 2.458679 1.498720 1.846326 2.628575 2.240766 2.169019 2.163516 3.184097 2.179157 1.934100 2.087480 2.289624 2.813080 2.110985 2.612707 2.807456 2.769928 3.140770 3.148944 2.900393 3.285512 2.990306 3.031119 2.971753 3.115368 3.072911 2.448640 2.694161 2.700291 2.951897 2.644116 2.713715 2.834235 3.100076 3.334122 2.909948 2.900092 5.156699 57.411425 57.416026 57.413642 57.405857 57.406340 57.400430 57.378684 57.394104 57.390694 57.380104 80.061060 105.844563 5.130598478894D+02 PT921.100S 2017-07-12T14:49:48.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.214628 0.006242 -0.499407 0.309766 0.120770 -0.447747 -0.344899 -0.355563 -0.258029 -0.229174 -0.224088 -0.172090 0.253019 0.249873 0.271295 0.270368 0.256269 0.282981 0.239980 0.242241 0.242822 0.00000 -9.93893 -9.93710 -9.93597 -9.93424 -9.93146 -9.92953 -9.92840 -0.96812 -0.83860 -0.80185 -0.75106 -0.71310 -0.69955 -0.64727 -0.58436 -0.56572 -0.51388 -0.49020 -0.46436 -0.45246 -0.43237 -0.42041 -0.40658 -0.39741 -0.38697 -0.38418 -0.36195 -0.34940 -0.33475 -0.32762 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13254 0.85915 0.97607 0.87267 1.34350 1.06511 0.95454 0.44737 0.21550 0.35663 1.16044 0.82963 0.95293 0.75045 0.97218 0.91167 0.82569 0.18467 0.20584 0.22638 1.17425 0.81415 0.72461 0.66465 0.84363 0.90510 0.93473 0.07465 0.14585 0.22368 1.17437 0.81386 0.75360 0.46927 0.90076 0.91753 0.78630 -0.08686 -0.24939 0.23735 1.17465 0.81375 0.79125 0.36340 0.93473 0.85983 0.65842 0.04031 0.05051 0.17850 1.17422 0.81424 0.72603 0.65015 0.83055 0.89783 0.96900 0.05305 0.09869 0.22149 1.17440 0.81399 0.75343 0.57394 0.93973 0.92404 0.74290 0.09362 0.08144 0.24112 1.17441 0.81401 0.75665 0.55715 0.91583 0.96132 0.72349 0.03380 0.18992 0.21319 1.17441 0.81411 0.75477 0.53134 0.91140 0.94324 0.75197 -0.02789 0.14845 0.24057 1.17441 0.81414 0.75569 0.53251 0.93485 0.92215 0.74858 0.08331 0.01823 0.24226 1.17445 0.81413 0.76040 0.53180 0.94160 0.91808 0.73080 0.12812 -0.01470 0.23465 1.17467 0.81374 0.78617 0.34360 0.88609 0.83876 0.77360 0.14969 0.17574 0.21750 0.50648 0.23723 0.50647 0.23724 0.50162 0.22579 0.50161 0.22573 0.51779 0.23663 0.50957 0.21183 0.51501 0.25003 0.51484 0.24798 0.51488 0.24782 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O N C C C C C C C C C C H H H H H H H H H -0.223103 -0.019868 -0.505298 0.283206 0.134654 -0.435250 -0.338618 -0.339762 -0.242376 -0.226144 -0.219345 -0.159549 0.256294 0.256288 0.272585 0.272655 0.245577 0.278603 0.234964 0.237188 0.237298 0.00000 -2.04500751e+00 3.59943758e-01 -1.49054308e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1979 0.9149 -0.0038 5.2778 -84.6005 -71.4434 -71.1836 -9.3859 -0.1849 -0.0335 -8.8580 4.2991 4.5589 -9.3859 -0.1849 -0.0335 -213.7688 16.2887 -0.7877 -26.4588 -52.6019 -1.7461 13.2033 -3.8299 -0.0281 -0.7096 -3988.3365 -574.0240 -87.0703 -258.6864 -11.3533 8.9703 -2.9544 -4.9077 -3.2655 -651.3443 -590.9820 -113.8551 -1.8802 -1.9861 10.0522 0 -515.7379151 4.437E-9 1.148E-5 -6.5857144,3.1963103,3.389404,-6.9781889,-0.1374794,-0.0248879 C01 [X(C10H9N1O1)] -2.0450075 0.3599438 -0.0014905 @ 0.000010698 0.000009985 -0.000000828 0.000035495 0.000030205 0.000000924 -0.000009480 -0.000007528 -0.000015953 -0.000005583 0.000019072 -0.000002323 0.000012467 -0.000000126 0.000013091 -0.000004488 -0.000009327 0.000011664 -0.000020083 -0.000007615 -0.000003013 -0.000022204 0.000012807 0.000005179 -0.000005327 -0.000021188 0.000001636 0.000017419 0.000003911 -0.000000251 0.000016488 0.000009087 -0.000001084 -0.000025986 -0.000033796 -0.000005346 -0.000006462 0.000000590 -0.000001805 0.000000493 -0.000007067 0.000004048 -0.000008783 -0.000005082 -0.000002928 0.000005613 0.000000539 -0.000004872 -0.000001185 -0.000003444 0.000000507 0.000006006 0.000004206 0.000000779 0.000003972 0.000000500 -0.000001335 -0.000000347 0.000004616 0.000001862 0.000001277 -0.000000346 0.000000045 150.11309999999997 AuxInfo=1/0/N:11,9,10,6,7,8,3,12,4,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,9.3,10.3,11.1,12.1/rA:21O1N1CC3C3CC3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s3s4;s3;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138465 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:11,9,10,6,7,8,3,12,4,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,9.3,10.3,11.1,12.1/rA:21O1N1CC3C3CC3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s3s4;s3;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16300.inp" -scrdir="/scratch/" chk=000138465-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 000138465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000096 0.000025 0.001806 0.000830 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.298393e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 589.4893927946 138 324 138 42 42 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 21 21 21 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 0 150.11309999999997 AuxInfo=1/0/N:11,9,10,6,7,8,3,12,4,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,9.3,10.3,11.1,12.1/rA:21O1N1CC3C3CC3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s3s4;s3;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.409438 0.000000 2.431783 3.542788 0.000000 2.412419 6.145412 2.610421 0.000000 1.266874 4.981043 1.534975 1.499400 0.000000 2.753597 2.665285 1.547774 3.941247 2.544215 0.000000 3.706106 6.261670 3.004234 1.421903 2.561619 4.535622 0.000000 2.834207 7.438053 3.901994 1.422450 2.508529 5.050782 2.453343 0.000000 4.869120 7.609147 4.415131 2.456909 3.847656 5.945195 1.410948 2.827701 0.000000 4.242003 8.600683 5.066903 2.456695 3.811047 6.344743 2.829725 1.408021 2.451746 0.000000 5.085043 8.677605 5.275410 2.837022 4.335731 6.723697 2.447946 2.446168 1.414658 1.416528 0.000000 4.219049 1.193473 2.501827 5.106543 3.854182 1.471825 5.398129 6.343521 6.788692 7.559774 7.753192 0.000000 3.154926 3.608290 1.107139 2.871694 2.171181 2.191817 2.928020 4.209197 4.270230 5.230556 5.257059 2.756980 0.000000 3.154554 3.608101 1.107147 2.871937 2.171035 2.191876 2.928498 4.209502 4.270914 5.231080 5.257755 2.756838 1.770631 0.000000 2.670584 3.210248 2.186594 4.203417 2.775730 1.105035 4.958970 5.154058 6.336324 6.488002 6.994605 2.115828 2.552201 3.104305 0.000000 2.669576 3.210452 2.186647 4.203431 2.775347 1.105027 4.959296 5.154028 6.336828 6.488213 6.995053 2.115962 3.104293 2.552627 1.763131 0.000000 4.062021 5.493965 2.638692 2.192167 2.803490 4.168956 1.095140 3.452151 2.166657 3.924783 3.434260 4.767314 2.380436 2.380698 4.718170 4.718481 0.000000 2.472025 7.627827 4.199900 2.165847 2.672651 5.069297 3.435120 1.095078 3.922487 2.188656 3.448604 6.472632 4.645386 4.645553 5.030255 5.029993 4.345052 0.000000 5.838439 7.951490 5.045815 3.448579 4.733808 6.593471 2.175450 3.922903 1.095204 3.444150 2.179357 7.257810 4.769639 4.770379 7.051921 7.052555 2.490601 5.017678 0.000000 4.894722 9.578317 6.035529 3.448649 4.681470 7.224358 3.924983 2.173600 3.443915 1.095259 2.181102 8.503456 6.240009 6.240521 7.293014 7.293179 5.020027 2.526978 4.348667 0.000000 6.156838 9.700578 6.344553 3.932676 5.431318 7.808710 3.439930 3.438561 2.179478 2.181996 1.095654 8.806940 6.279446 6.280215 8.081073 8.081611 4.335790 4.357289 2.509367 2.512574 0.000000 C10H9NO 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 0 150.11309999999997 AuxInfo=1/0/N:11,9,10,6,7,8,3,12,4,5,2,1/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,8.2,9.3,10.3,11.1,12.1/rA:21O1N1CC3C3CC3C3C3C3C3C2HHHHHHHHH/rB:;;;s1s3s4;s3;s4;s4;s7;s8;s9s10;s2s6;s3;s3;s6;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;;;;; 2.5284557 0.4102616 0.3545451 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= 4095 NPrTT= 21189 LenC2= 3779 LenP2D= 13289. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.01D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 135 135 135 135 135 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -515.546763877877 -515.603329888368 -0.056566010490 -515.659729561230 -0.056399672862 -515.369021112977 0.290708448253 -515.717192032966 -0.348170919989 -515.737172528813 -0.019980495847 -515.737803148954 -0.000630620141 -515.737837068261 -0.000033919307 -515.737846826067 -0.000009757807 -515.737912807484 -0.000065981417 -515.737912863365 -0.000000055881 -515.737912894223 -0.000000030858 -515.737912942836 -0.000000048612 -515.737912957865 -0.000000015030 -515.737912958521 -0.000000000656 -515.737912958682 -0.000000000161 -515.737912958699 -0.000000000017 -515.737912958691 0.000000000008 -515.737912959 18 5.130598339923e+02 -2.378942423413e+03 7.606552836669e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 402653184 MDV= 356577141 LenX= 356577141 LenY= 356557656 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652832 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347523. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.11D-15 1.52D-09 XBig12= 3.11D+02 1.06D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.11D-15 1.52D-09 XBig12= 1.31D+02 3.61D+00. 63 vectors produced by pass 2 Test12= 6.11D-15 1.52D-09 XBig12= 6.51D-01 1.03D-01. 63 vectors produced by pass 3 Test12= 6.11D-15 1.52D-09 XBig12= 5.41D-04 3.44D-03. 43 vectors produced by pass 4 Test12= 6.11D-15 1.52D-09 XBig12= 8.05D-08 4.54D-05. 10 vectors produced by pass 5 Test12= 6.11D-15 1.52D-09 XBig12= 8.96D-12 3.03D-07. 2 vectors produced by pass 6 Test12= 6.11D-15 1.52D-09 XBig12= 9.95D-16 4.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 307 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 163.515 0.269 115.904 0.014 0.004 53.532 281.874 -1.451 265.066 0.041 0.010 82.487 (Enter /mnt/data/applications/G09/g09/l716.exe) PT622.600S 2017-07-12T14:52:57.000+02:00 -18.77268 -14.01541 -10.00869 -9.95154 -9.95120 -9.93894 -9.93710 -9.93597 -9.93424 -9.93146 -9.92953 -9.92840 -0.96812 -0.83860 -0.80185 -0.75106 -0.71310 -0.69955 -0.64727 -0.58436 -0.56572 -0.51388 -0.49020 -0.46436 -0.45246 -0.43237 -0.42042 -0.40658 -0.39741 -0.38697 -0.38418 -0.36195 -0.34940 -0.33475 -0.32762 -0.32095 -0.30190 -0.29349 -0.28979 -0.25282 -0.24966 -0.22285 -0.11259 -0.06121 -0.02506 -0.01477 -0.00824 0.05715 0.07439 0.08674 0.09265 0.11116 0.11944 0.12057 0.13516 0.14231 0.14563 0.15516 0.18149 0.18850 0.19480 0.20817 0.21445 0.23219 0.23975 0.25071 0.25981 0.26712 0.27056 0.28716 0.30673 0.30723 0.31847 0.32601 0.33706 0.34287 0.35040 0.35734 0.36313 0.37847 0.38357 0.38931 0.39136 0.40421 0.41600 0.44074 0.44448 0.46101 0.46740 0.47053 0.49295 0.51568 0.54858 0.57588 0.59594 0.59834 0.62118 0.62224 0.63634 0.64987 0.70433 0.75574 0.77102 0.77862 0.79584 0.86392 0.87891 0.89109 0.91870 0.93504 0.95032 0.95897 0.99594 1.03200 1.04465 1.11007 1.11625 1.13112 1.15048 1.21149 1.27848 1.29562 1.31363 1.41829 1.46875 1.64860 22.27759 22.47258 22.48094 22.53044 22.57107 22.59718 22.64153 22.65876 22.66958 22.75340 31.48349 41.52488 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 O N C C C C C C C C C C H H H H H H H H H -0.223109 -0.019862 -0.505255 0.283141 0.134665 -0.435228 -0.338567 -0.339752 -0.242358 -0.226154 -0.219350 -0.159560 0.256274 0.256271 0.272579 0.272648 0.245567 0.278597 0.234961 0.237192 0.237301 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.223109 -0.019862 0.007290 0.283141 0.134665 0.110000 -0.093000 -0.061155 -0.007397 0.011038 0.017952 -0.159560 0.00000 2.05385744e+00 -3.05399731e-01 4.37526568e-04 1.63515191e+02 2.68586568e-01 1.15903737e+02 1.37846811e-02 4.37396009e-03 5.35321401e+01 -6.0251 -0.0008 -0.0006 0.0007 3.8567 10.5000 39.4086 60.9237 79.5144 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.2208 60.9183 79.5128 93.7709 160.3830 194.9272 255.7030 321.9793 365.3728 399.8732 418.0202 445.2865 533.7909 570.4414 612.6552 643.5961 696.7238 753.4981 774.8845 800.0239 859.7534 938.4920 944.2917 982.8148 990.2423 993.3051 1006.4928 1016.7621 1026.7954 1068.4235 1088.9114 1153.8424 1175.1871 1191.3675 1217.1648 1276.3239 1282.3686 1318.1985 1349.0549 1388.6600 1435.0894 1437.2689 1445.7300 1480.9782 1569.2899 1598.3248 1612.4237 2199.7108 2992.1173 3018.8749 3043.4337 3076.6481 3132.0205 3141.1249 3151.8775 3161.3379 3171.7897 4.8727 3.3815 7.5172 2.6020 3.8758 5.7125 6.7488 6.8840 3.6223 2.8058 3.1667 7.6921 5.8255 2.2144 6.4452 7.1412 1.8328 1.4786 6.1770 1.6597 1.2484 4.5795 1.3894 5.0420 6.2489 1.3825 1.7223 1.5850 2.0955 2.8554 1.6677 1.1549 1.0667 1.1221 1.9227 1.1033 1.8811 1.3548 1.7148 9.1731 1.2446 1.7463 1.1121 2.1715 6.8455 6.7730 6.4151 12.4213 1.0607 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