Gaussian 09 GINC-KIMIK2069 CBGUSER 000033273 EM64L-G09RevD.01 2-May-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 160.1311 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,3,6,7,8,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.2/rA:27NN2CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s8;s8;s9;s10;s11s12;s3;s3;s5;s5;s6;s6;s7;s7;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31087.inp" -scrdir="/scratch/" chk=000033273.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 000033273 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 14 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 2 2 3 3 3 3 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 4 6 22 4 7 4 5 14 15 8 16 17 7 18 19 20 21 9 10 11 23 12 24 13 25 13 26 27 1.3619 1.4316 1.0126 1.309 1.4955 1.4935 1.5269 1.0964 1.0967 1.5095 1.0985 1.0984 1.5361 1.0939 1.0938 1.0953 1.095 1.386 1.386 1.3949 1.0862 1.3949 1.0862 1.3947 1.0861 1.395 1.0861 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 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 4 4 6 4 4 4 4 5 5 14 1 1 2 3 3 3 8 8 16 1 1 1 7 7 18 2 2 2 6 6 20 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 22 22 7 5 14 15 14 15 15 2 3 3 8 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 110.0695 126.1554 123.7394 103.8682 111.0692 109.0416 108.4946 110.5231 110.4227 107.1818 116.8574 121.1609 121.9708 113.0972 109.8748 109.9763 109.4404 109.3244 104.7952 101.2576 111.299 111.6887 111.4191 111.6171 109.3909 107.8852 109.2787 109.5399 110.9296 110.9594 108.2301 119.3517 119.3631 121.2852 119.3616 121.1577 119.4806 119.3533 121.1651 119.4815 119.9952 120.008 119.9968 119.9968 120.0115 119.9917 120.008 120.002 119.9901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 22 22 4 4 4 22 22 22 7 7 4 4 4 5 5 14 14 15 15 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 1 1 1 18 18 18 19 19 19 5 5 10 10 5 5 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 4 4 4 4 6 6 6 6 6 6 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 2 3 2 3 7 18 19 7 18 19 1 3 6 20 21 1 2 1 2 1 2 8 16 17 8 16 17 8 16 17 9 10 9 10 9 10 2 20 21 2 20 21 2 20 21 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 27 -0.5878 178.2387 -178.4674 0.3591 1.8745 -116.6315 120.7831 179.8157 61.3097 -61.2757 -1.077 -179.8933 2.2066 -118.4929 123.0951 -92.1677 86.5982 29.8657 -151.3684 146.2871 -34.947 -178.4821 58.9079 -55.9474 60.3506 -62.2594 -177.1147 -58.0718 179.3182 64.4629 -89.974 90.0036 32.8774 -147.145 147.1289 -32.8935 -2.4623 117.198 -122.4597 115.957 -124.3826 -4.0404 -121.4223 -1.762 118.5802 179.9871 0.1186 0.0099 -179.8586 -179.9824 -0.1153 -0.0053 179.8619 -0.0105 -179.9635 179.8602 -0.0927 0.0012 179.963 -179.8682 0.0936 0.0066 -179.9753 179.9596 -0.0223 -0.0019 179.98 -179.9637 0.0182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 156 162 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5184 LenP2D= 17667. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.03D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00075 0.00211 0.00400 0.00651 0.01498 0.01615 0.02147 0.02157 0.02157 0.02160 0.02181 0.02200 0.02224 0.02261 0.02412 0.04240 0.04267 0.04522 0.04788 0.05330 0.05464 0.05651 0.05932 0.07957 0.08410 0.08761 0.09280 0.11118 0.11573 0.12779 0.12945 0.14737 0.15826 0.15982 0.16000 0.16002 0.16015 0.20387 0.21250 0.22001 0.22002 0.22255 0.22898 0.24403 0.24875 0.25152 0.27476 0.30172 0.31610 0.32416 0.33721 0.33903 0.34009 0.34148 0.34207 0.34294 0.34321 0.34594 0.34995 0.35250 0.35262 0.35271 0.35272 0.35972 0.40811 0.42350 0.42883 0.46148 0.46377 0.46513 0.47777 0.49127 0.50644 0.61780 RFO step: Lambda=-4.91896687D-09. 1 2 0.00076099 0.00000029 0.00000034 0.00000026 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 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 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 2.65436 2.79888 1.92440 2.49379 2.84755 2.85051 2.95377 2.09358 2.08318 2.87450 2.09075 2.08996 2.98100 2.08780 2.09609 2.08584 2.09083 2.68104 2.68241 2.67165 2.07438 2.66966 2.07381 2.67196 2.07142 2.67349 2.07125 2.07082 1.91219 2.16174 2.14915 1.85713 1.96358 1.92920 1.87717 1.90388 1.91037 1.87752 2.01378 2.10251 2.16598 1.95019 1.90755 1.88213 1.92427 1.92982 1.86752 1.75568 1.95205 1.94476 1.96320 1.95393 1.89287 1.86697 1.91627 1.89762 1.96046 1.94260 1.87932 2.11243 2.10429 2.06599 2.11106 2.08355 2.08855 2.11039 2.08233 2.09045 2.09616 2.09283 2.09419 2.09705 2.09225 2.09388 2.08573 2.09867 2.09878 0.11845 -3.06730 2.90313 -0.28262 -0.17138 -2.25898 1.90229 -2.95914 1.23644 -0.88548 0.00339 -3.09223 -0.11476 -2.24644 1.98484 -1.23964 1.85378 0.89344 -2.29633 2.93848 -0.25129 -3.10684 1.04172 -0.98255 1.02901 -1.10560 -3.12987 -1.02098 3.12759 1.10332 -1.65917 1.44870 0.46583 -2.70948 2.52745 -0.64786 0.17109 2.27481 -1.89951 2.25062 -1.92884 0.18002 -1.89589 0.20783 2.31669 3.10760 -0.04161 -0.00099 3.13298 -3.10862 0.03893 0.00013 -3.13550 0.00029 3.13706 -3.13366 0.00311 0.00143 -3.13615 3.13704 -0.00055 0.00128 3.13857 -3.13548 0.00181 -0.00214 -3.13942 3.13545 -0.00184 0.00000 0.00002 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 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 0.00000 0.00000 0.00000 0.00000 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0.00002 0.00005 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00002 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00007 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00004 -0.00012 -0.00002 -0.00001 0.00001 0.00001 -0.00004 0.00001 0.00002 0.00000 0.00000 -0.00001 0.00003 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00002 0.00002 0.00000 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00029 0.00016 -0.00031 -0.00044 -0.00033 -0.00036 -0.00036 0.00025 0.00021 0.00021 -0.00010 0.00003 -0.00012 -0.00015 -0.00013 0.00062 0.00047 0.00056 0.00042 0.00060 0.00046 0.00000 0.00000 0.00001 0.00003 0.00003 0.00004 0.00002 0.00002 0.00003 -0.00090 -0.00081 -0.00090 -0.00081 -0.00092 -0.00083 0.00027 0.00028 0.00031 0.00028 0.00029 0.00032 0.00032 0.00033 0.00036 0.00009 0.00010 0.00000 0.00001 -0.00007 -0.00009 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00002 0.00013 0.00000 -0.00002 0.00005 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00011 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00011 -0.00014 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00002 0.00004 -0.00006 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00005 -0.00009 -0.00005 0.00002 0.00006 0.00001 0.00002 -0.00008 -0.00002 0.00005 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00011 -0.00086 -0.00106 0.00007 0.00007 0.00015 0.00101 0.00101 0.00109 -0.00023 -0.00002 0.00026 0.00023 0.00030 0.00006 -0.00016 0.00005 -0.00017 0.00002 -0.00020 -0.00024 -0.00024 -0.00022 -0.00021 -0.00021 -0.00019 -0.00019 -0.00020 -0.00017 -0.00120 -0.00116 -0.00120 -0.00115 -0.00121 -0.00116 -0.00019 -0.00024 -0.00020 -0.00027 -0.00031 -0.00027 -0.00019 -0.00024 -0.00020 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00000 0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00003 -0.00002 -0.00003 -0.00002 2.65438 2.79901 1.92440 2.49377 2.84760 2.85052 2.95374 2.09358 2.08319 2.87450 2.09074 2.08997 2.98089 2.08779 2.09607 2.08584 2.09081 2.68104 2.68241 2.67165 2.07438 2.66965 2.07381 2.67195 2.07142 2.67349 2.07125 2.07082 1.91211 2.16163 2.14901 1.85713 1.96359 1.92918 1.87719 1.90387 1.91039 1.87750 2.01382 2.10245 2.16598 1.95020 1.90755 1.88212 1.92427 1.92984 1.86750 1.75573 1.95196 1.94471 1.96321 1.95399 1.89288 1.86699 1.91619 1.89760 1.96051 1.94263 1.87931 2.11242 2.10430 2.06599 2.11106 2.08354 2.08857 2.11039 2.08234 2.09045 2.09616 2.09284 2.09418 2.09705 2.09224 2.09388 2.08573 2.09867 2.09878 0.11855 -3.06741 2.90226 -0.28369 -0.17130 -2.25891 1.90244 -2.95813 1.23745 -0.88439 0.00316 -3.09225 -0.11451 -2.24622 1.98513 -1.23957 1.85362 0.89349 -2.29651 2.93850 -0.25149 -3.10708 1.04148 -0.98277 1.02880 -1.10582 -3.13006 -1.02117 3.12739 1.10315 -1.66037 1.44754 0.46464 -2.71063 2.52625 -0.64902 0.17090 2.27457 -1.89971 2.25036 -1.92915 0.17975 -1.89608 0.20759 2.31649 3.10762 -0.04159 -0.00102 3.13296 -3.10863 0.03894 0.00017 -3.13545 0.00028 3.13708 -3.13367 0.00312 0.00143 -3.13616 3.13702 -0.00057 0.00132 3.13860 -3.13547 0.00180 -0.00216 -3.13944 3.13542 -0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.003676 0.000761 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.209339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 3 3 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 4 6 22 4 7 4 5 14 15 8 16 17 7 18 19 20 21 9 10 11 23 12 24 13 25 13 26 27 1.4046 1.4811 1.0183 1.3197 1.5069 1.5084 1.5631 1.1079 1.1024 1.5211 1.1064 1.106 1.5775 1.1048 1.1092 1.1038 1.1064 1.4187 1.4195 1.4138 1.0977 1.4127 1.0974 1.4139 1.0962 1.4148 1.0961 1.0958 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 6 4 4 4 4 5 5 14 1 1 2 3 3 3 8 8 16 1 1 1 7 7 18 2 2 2 6 6 20 5 5 9 8 8 11 8 8 12 9 9 13 10 10 13 11 11 12 1 1 1 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 6 22 22 7 5 14 15 14 15 15 2 3 3 8 16 17 16 17 17 7 18 19 18 19 19 6 20 21 20 21 21 9 10 10 11 23 23 12 24 24 13 25 25 13 26 26 12 27 27 109.5603 123.8586 123.1372 106.4059 112.505 110.5351 107.554 109.084 109.4561 107.5741 115.3813 120.4649 124.1013 111.7376 109.2945 107.8383 110.2527 110.5707 107.0008 100.5933 111.8443 111.4267 112.4829 111.9517 108.4532 106.9695 109.7939 108.7255 112.3262 111.3028 107.6773 121.0332 120.567 118.3724 120.9546 119.3788 119.6651 120.9163 119.309 119.7739 120.1011 119.9103 119.988 120.152 119.8769 119.9707 119.5035 120.2451 120.251 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 22 22 4 4 4 22 22 22 7 7 4 4 4 5 5 14 14 15 15 4 4 4 14 14 14 15 15 15 3 3 16 16 17 17 1 1 1 18 18 18 19 19 19 5 5 10 10 5 5 9 9 8 8 23 23 8 8 24 24 9 9 25 25 10 10 26 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 4 4 4 4 6 6 6 6 6 6 4 4 7 7 7 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 2 3 2 3 7 18 19 7 18 19 1 3 6 20 21 1 2 1 2 1 2 8 16 17 8 16 17 8 16 17 9 10 9 10 9 10 2 20 21 2 20 21 2 20 21 11 23 11 23 12 24 12 24 13 25 13 25 13 26 13 26 12 27 12 27 11 27 11 6.7869 -175.7431 166.3368 -16.1931 -9.8191 -129.4298 108.9929 -169.5463 70.8431 -50.7343 0.1945 -177.1719 -6.5755 -128.7118 113.7228 -71.0259 106.2135 51.1903 -131.5702 168.3627 -14.3979 -178.0091 59.6863 -56.2957 58.9582 -63.3465 -179.3285 -58.4976 179.1977 63.2157 -95.0636 83.0044 26.6904 -155.2417 144.8124 -37.1197 9.8026 130.3373 -108.8341 128.9512 -110.5141 10.3146 -108.6267 11.9079 132.7366 178.0524 -2.3842 -0.0569 179.5065 -178.1109 2.2307 0.0076 -179.6508 0.0165 179.7401 -179.5456 0.178 0.0822 -179.6884 179.739 -0.0316 0.0736 179.8269 -179.6498 0.1035 -0.1224 -179.8757 179.648 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.1311 AuxInfo=1/0/N:13,11,12,9,10,5,3,6,7,8,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.2/rA:27NN2CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s8;s8;s9;s10;s11s12;s3;s3;s5;s5;s6;s6;s7;s7;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275745 0.000000 2.488038 2.452396 0.000000 1.361913 1.308983 1.493501 0.000000 3.325735 3.249352 1.526875 2.490275 0.000000 1.431589 2.450963 3.711140 2.289622 4.476278 0.000000 2.295121 1.495541 3.665432 2.211001 4.428416 1.536080 0.000000 4.676344 4.599121 2.533440 3.846191 1.509513 5.920709 5.876129 0.000000 5.195667 5.628011 3.347064 4.657726 2.500161 6.543830 6.779478 1.386030 0.000000 5.688895 5.104847 3.347469 4.638897 2.500296 6.833775 6.513045 1.386018 2.416057 0.000000 6.551915 6.885528 4.574465 5.964893 3.781993 7.914850 8.105127 2.400545 1.394864 2.789889 0.000000 6.949507 6.464901 4.574694 5.950156 3.782034 8.156174 7.883595 2.400450 2.789718 1.394883 2.416058 0.000000 7.319568 7.243571 5.078086 6.514093 4.281237 8.630964 8.589891 2.771724 2.415800 2.416056 1.394729 1.394983 0.000000 2.621092 3.286445 1.096365 2.121554 2.169591 3.999258 4.289064 2.799779 3.168064 3.788374 4.344653 4.815644 5.044942 0.000000 3.307433 2.616308 1.096706 2.114820 2.168581 4.366942 4.006348 2.780921 3.761603 3.152451 4.785048 4.322526 5.016259 1.764983 0.000000 3.129912 3.633931 2.162971 2.731773 1.098488 4.263740 4.519984 2.142214 2.637432 3.340828 4.003567 4.498154 4.760892 2.520682 3.075552 0.000000 3.698105 3.028536 2.164223 2.710294 1.098435 4.581612 4.230381 2.140695 3.339487 2.635670 4.496622 4.001743 4.759171 3.076592 2.535286 1.740544 0.000000 2.093752 3.172844 4.359192 3.019432 4.816099 1.093922 2.187119 6.286134 6.848443 7.260590 8.241881 8.587395 9.019291 4.669143 5.132602 4.391810 4.847173 0.000000 2.098378 3.212588 4.403071 3.050366 5.360479 1.093789 2.189487 6.741117 7.283428 7.666183 8.627435 8.952881 9.379934 4.509210 4.976993 5.173933 5.559892 1.785373 0.000000 3.033303 2.125537 4.322713 2.941132 5.285055 2.182011 1.095277 6.664681 7.586303 7.212374 8.873134 8.555597 9.303428 4.873178 4.467630 5.483510 5.109083 2.945229 2.330509 0.000000 3.070844 2.128657 4.353234 2.974064 4.813223 2.182194 1.095023 6.287815 7.250516 6.865441 8.581588 8.258796 9.025570 5.090445 4.715841 4.827282 4.405080 2.328378 2.916646 1.774571 0.000000 1.012611 3.232201 2.770662 2.123075 3.493447 2.164518 3.282947 4.680380 4.924985 5.846589 6.258255 7.006593 7.182074 2.530406 3.711624 3.099102 4.094715 2.577288 2.582818 3.976214 4.011679 0.000000 4.794913 5.660854 3.417473 4.543675 2.715564 6.157130 6.632431 2.158458 1.086242 3.403863 2.148692 3.875927 3.396648 3.026766 4.080064 2.458783 3.679046 6.385484 6.842022 7.469962 7.129430 4.342731 0.000000 5.706452 4.694325 3.418321 4.509361 2.715904 6.695307 6.138197 2.158489 3.403874 1.086199 3.876054 2.148683 3.396880 4.105488 3.023154 3.680064 2.457417 7.151440 7.550924 6.777721 6.414078 6.046347 4.307202 0.000000 7.158848 7.741523 5.377559 6.727733 4.652769 8.547587 8.886082 3.386448 2.154193 3.875978 1.086089 3.400254 2.153952 4.984471 5.670001 4.704734 5.440366 8.835238 9.205335 9.661276 9.390105 6.731615 2.472617 4.962140 0.000000 7.797319 7.067224 5.378012 6.704606 4.652911 8.942106 8.524390 3.386368 3.875771 2.154217 3.400145 1.086053 2.154096 5.702573 4.965693 5.441849 4.703036 9.402415 9.742510 9.137837 8.860502 7.935428 4.961976 2.472668 4.297003 0.000000 8.377959 8.302397 6.129078 7.579794 5.367334 9.702420 9.662199 3.857820 3.400074 3.400223 2.154013 2.154115 1.086096 6.044992 6.015061 5.825816 5.824033 10.096019 10.432717 10.356298 10.103380 8.209778 4.292210 4.292309 2.480801 2.480757 0.000000 2.8542151 0.3126790 0.2899588 -9.90282 -9.89818 -9.89737 -9.89686 -9.89628 -9.89544 -9.89368 -9.89236 -0.90907 -0.78620 -0.77806 -0.72937 -0.69038 -0.67659 -0.64817 -0.58110 -0.55689 -0.54688 -0.52611 -0.52014 -0.46736 -0.45884 -0.43503 -0.42035 -0.40388 -0.39273 -0.37681 -0.37300 -0.36605 -0.35253 -0.34443 -0.33382 -0.32306 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15905 0.83123 0.82312 0.67460 0.97021 0.97817 1.20577 0.12192 0.17817 0.47623 1.15987 0.83024 0.88967 0.76477 0.88610 1.07287 0.93376 0.00516 0.28312 0.27331 1.17421 0.81413 0.72813 0.63911 0.86286 0.94885 0.89315 0.06853 0.24757 0.12653 1.17444 0.81395 0.78263 0.24825 0.91952 0.84746 0.78800 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-67.6089 -73.6799 -80.4831 9.2281 2.8118 -0.7749 6.3151 0.2441 -6.5592 9.2281 2.8118 -0.7749 2.3662 14.4207 0.4389 -21.2579 18.9026 -5.0039 8.2560 -1.6526 -0.4031 -2.3269 -3904.2448 -471.5958 -168.0987 38.2840 48.1105 39.8567 -3.8392 -7.3646 0.6160 -774.8156 -787.6163 -116.6277 -5.1389 -0.6876 -3.2303 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 0 160.1311 AuxInfo=1/0/N:13,11,12,9,10,5,3,6,7,8,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.2/rA:27NN2CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s8;s8;s9;s10;s11s12;s3;s3;s5;s5;s6;s6;s7;s7;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302942 0.000000 2.529189 2.499788 0.000000 1.404624 1.319657 1.508425 0.000000 3.218721 3.501934 1.563065 2.554106 0.000000 1.481103 2.479232 3.789600 2.357894 4.539264 0.000000 2.353962 1.506858 3.737556 2.266143 4.597130 1.577477 0.000000 4.616788 4.801973 2.553057 3.896741 1.521120 5.995092 6.028120 0.000000 5.229919 5.870800 3.451733 4.786212 2.559643 6.692732 6.995031 1.418744 0.000000 5.647755 5.296157 3.336554 4.674607 2.554367 6.919308 6.661307 1.419471 2.437563 0.000000 6.606675 7.110811 4.668232 6.086461 3.861754 8.071135 8.314901 2.464749 1.413776 2.820703 0.000000 6.942066 6.642278 4.582756 5.998045 3.857102 8.259557 8.034594 2.464000 2.819730 1.412724 2.443566 0.000000 7.358718 7.447461 5.137075 6.606777 4.373352 8.772358 8.777328 2.852657 2.450119 2.450539 1.413938 1.414752 0.000000 2.788488 3.275409 1.107876 2.162210 2.191558 4.130627 4.364036 2.785730 3.249901 3.723059 4.399278 4.759856 5.044957 0.000000 3.403130 2.595056 1.102372 2.119815 2.192319 4.460233 4.046745 2.785687 3.857463 3.087210 4.865735 4.278763 5.043322 1.783290 0.000000 2.949080 3.910387 2.193190 2.800630 1.106380 4.307177 4.711585 2.168644 2.691922 3.430885 4.090430 4.610495 4.878007 2.540428 3.100360 0.000000 3.521993 3.345370 2.173804 2.751126 1.105960 4.610809 4.405552 2.172360 3.403390 2.733669 4.592301 4.118013 4.881603 3.087876 2.520131 1.778414 0.000000 2.152211 3.304791 4.544377 3.179430 4.996300 1.104817 2.245438 6.489608 7.149367 7.464225 8.557127 8.821518 9.310411 4.936162 5.290854 4.591051 4.960708 0.000000 2.150419 3.161807 4.389091 3.043182 5.331570 1.109205 2.242090 6.708039 7.292563 7.662553 8.637614 8.952187 9.390953 4.504495 5.023772 5.092181 5.541453 1.796317 0.000000 3.199224 2.148352 4.472862 3.066484 5.521103 2.242686 1.103777 6.885524 7.850168 7.442584 9.130110 8.780490 9.549356 4.995953 4.626182 5.705170 5.369011 2.944152 2.420796 0.000000 3.036661 2.136645 4.345644 2.960094 4.912315 2.231761 1.106419 6.372677 7.422849 6.930742 8.749943 8.334485 9.156451 5.122255 4.629227 5.003478 4.487806 2.409016 3.048278 1.784422 0.000000 1.018349 3.245884 2.789945 2.145666 3.324458 2.209002 3.339252 4.565843 4.902112 5.760756 6.265201 6.958417 7.178314 2.699899 3.801145 2.815253 3.871161 2.683615 2.578162 4.110990 4.017360 0.000000 4.858743 5.924137 3.568427 4.710815 2.763701 6.329198 6.873474 2.178500 1.097717 3.433733 2.177139 3.917416 3.442136 3.195744 4.232123 2.472100 3.716991 6.715157 6.862078 7.747255 7.341349 4.346995 0.000000 5.628483 4.862188 3.364995 4.504333 2.753279 6.747167 6.252911 2.178141 3.432863 1.097412 3.918101 2.177116 3.442996 4.008665 2.892132 3.763194 2.547118 7.298177 7.543894 6.991705 6.425661 5.931414 4.341587 0.000000 7.242759 7.973340 5.496242 6.870864 4.736793 8.722697 9.110700 3.454247 2.178490 3.916836 1.096151 3.438502 2.179471 5.076100 5.784397 4.786446 5.535336 9.178507 9.220585 9.923498 9.585446 6.771368 2.503662 5.014230 0.000000 7.781153 7.219320 5.367097 6.731531 4.730348 9.031410 8.652218 3.453463 3.915769 2.177108 3.438170 1.096059 2.179942 5.625326 4.890303 5.564361 4.826491 9.613848 9.740097 9.345907 8.903022 7.884302 5.013448 2.503665 4.346397 0.000000 8.432013 8.499950 6.193384 7.675895 5.469156 9.851124 9.849520 3.948485 3.444318 3.444455 2.181964 2.182761 1.095831 6.048662 6.046632 5.954336 5.957752 10.398821 10.446180 10.599449 10.236093 8.224902 4.347926 4.348711 2.513786 2.514367 0.000000 2.7684789 0.3013397 0.2800038 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5671 NPrTT= 28756 LenC2= 5166 LenP2D= 17512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.14D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.083467891500 -536.135130613035 -0.051662721535 -536.245806459028 -0.110675845993 -535.796529546059 0.449276912969 -536.267704889399 -0.471175343339 -536.316159242985 -0.048454353587 -536.317130912398 -0.000971669413 -536.317323441548 -0.000192529150 -536.317329777290 -0.000006335741 -536.317345801454 -0.000016024164 -536.317346123132 -0.000000321679 -536.317346118903 0.000000004229 -536.317346298155 -0.000000179252 -536.317346308558 -0.000000010403 -536.317346309745 -0.000000001187 -536.317346309844 -0.000000000099 -536.317346309850 -0.000000000006 -536.317346310 17 5.344541725695e+02 -2.700900281572e+03 9.030908204664e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.33506181e-01 1.31342643e+00 3.82188964e-02 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 7 7 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 -0.010327091 0.027346270 -0.004421124 0.006560643 -0.006492201 0.000067693 0.003276376 0.001520037 -0.006797676 -0.026891325 -0.017778366 -0.008660873 -0.005524788 -0.000328522 0.012692241 0.020123291 0.008032640 0.005930841 0.008803050 -0.018056247 0.003961226 0.034118832 0.000760952 0.008352901 -0.008526030 0.013386459 -0.002698365 -0.008138413 -0.014180174 -0.002639025 -0.006148331 0.011912218 -0.001771077 -0.006118897 -0.011294665 -0.001889924 -0.013585720 -0.000071245 -0.002709764 -0.004490721 0.005710489 -0.003722658 -0.001140403 -0.003597937 -0.000957879 0.002157089 0.006365367 0.001585778 0.003634603 -0.005700003 -0.000896408 0.005164866 0.005045510 0.006972276 0.007189536 0.004784133 -0.003284540 0.004128996 -0.005003487 -0.003141405 0.002821276 -0.004833183 0.004435651 -0.002940784 0.002028033 -0.001243016 0.005011288 0.005028814 0.001682135 0.005185180 -0.004680004 0.001458458 -0.003878706 0.005856921 -0.000533398 -0.003753951 -0.005812322 -0.000609516 -0.006709867 0.000050511 -0.001162551 0.034118832 0.008810247 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -536.328625037486 -536.328713218833 -0.000088181348 -536.328712282446 0.000000936387 -536.328736949838 -0.000024667391 -536.328736700963 0.000000248875 -536.328737162730 -0.000000461767 -536.328737260320 -0.000000097590 -536.328737266913 -0.000000006593 -536.328737267170 -0.000000000257 -536.328737267222 -0.000000000052 -536.328737267224 -0.000000000002 -536.328737267 11 5.335278358171e+02 -2.675990809827e+03 8.911927062783e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000793. IVT= 95392 IEndB= 95392 NGot= 402653184 MDV= 323662152 LenX= 323662152 LenY= 323636747 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 O O O O O O O O O O O O O O O O O O O O O O O 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 -14.009194 -13.961543 -9.955764 -9.933182 -9.914097 -9.912927 -9.904927 -9.904242 -9.904213 -9.903393 -9.903073 -9.902809 -9.901325 -0.889359 -0.775936 -0.769384 -0.723050 -0.683475 -0.671230 -0.643559 -0.581162 -0.555216 -0.543369 -0.519635 -0.510634 -0.461101 -0.454416 -0.426497 -0.417467 -0.404901 -0.389876 -0.372870 -0.370883 -0.364049 -0.351169 -0.342473 -0.333811 -0.324830 -0.313641 -0.308552 -0.294225 -0.290550 -0.275066 -0.223594 -0.216317 -0.198840 -0.170801 -0.036060 -0.035634 0.000591 0.053853 0.087840 0.093365 0.099051 0.106582 0.109202 0.118214 0.123914 0.132100 0.135505 0.145237 0.152631 0.157653 0.162664 0.167461 0.172354 0.180881 0.189701 0.204077 0.217444 0.226480 0.241786 0.244896 0.252502 0.263371 0.267979 0.272986 0.274063 0.289866 0.305088 0.315515 0.317224 0.323866 0.338844 0.346087 0.354164 0.362418 0.368235 0.371408 0.379824 0.380974 0.392538 0.400692 0.408247 0.413311 0.426088 0.435077 0.446613 0.454447 0.472619 0.477532 0.496677 0.502345 0.525245 0.552467 0.573905 0.584124 0.595401 0.604738 0.614166 0.633922 0.640710 0.657814 0.690674 0.711942 0.747816 0.764316 0.807400 0.841279 0.880089 0.904748 0.914551 0.920545 0.937195 0.949682 0.955856 0.986920 1.008335 1.037145 1.048277 1.059097 1.087246 1.101433 1.128430 1.157179 1.170021 1.226897 1.240805 1.279383 1.302197 1.328615 1.364604 1.423936 1.499494 1.536569 22.309219 22.476199 22.525778 22.545604 22.555630 22.616670 22.634705 22.673310 22.677728 22.678171 22.778516 31.483516 31.575951 22.046589 22.047660 15.955813 15.959367 15.958030 15.955796 15.956027 15.956459 15.955931 15.956340 15.955089 15.956960 15.955003 1.766144 1.475857 2.034155 1.420116 1.558660 1.602846 1.597219 1.505434 1.488641 1.431058 1.435655 1.573384 1.150176 1.140302 0.989773 1.099743 1.330565 1.347121 1.316202 1.207113 1.219578 1.354055 1.296218 1.106666 1.375374 1.057483 1.206895 1.415816 1.329501 1.387883 1.131588 1.215753 1.866137 1.715743 1.387889 1.422622 1.835069 1.297471 1.076423 1.500137 1.279831 1.087315 1.164291 1.153810 1.175775 1.119899 1.215578 1.333607 1.373348 1.317715 1.226337 1.389529 1.288011 1.236975 1.293978 1.439412 1.243116 1.146040 1.418360 1.078500 1.272617 1.440675 1.168334 1.320793 1.171421 1.366357 1.496382 1.521651 1.639941 1.553516 1.495330 1.584271 2.038853 1.064161 2.258221 1.769249 1.614820 1.823479 2.180063 1.726018 2.182036 1.974999 2.287696 2.175372 2.366630 1.971871 2.061361 1.956327 1.764664 1.885793 2.808418 1.953707 2.462895 1.927074 1.976730 2.129501 2.264890 3.037404 2.030907 1.963584 2.163521 2.200549 2.548708 2.287210 2.690994 2.463389 2.904163 2.995600 2.927943 2.942134 2.910578 3.019584 2.955775 2.784237 2.790813 3.072014 2.877946 2.593994 2.764125 2.508909 2.752128 2.560967 2.673020 2.677865 2.767308 2.843298 2.760138 2.697820 3.517556 3.015215 2.947135 3.931092 57.409385 57.410998 57.410385 57.408839 57.406376 57.380202 57.403582 57.389663 57.395215 57.382008 57.381585 80.072939 80.069683 5.335278358171D+02 PT2566S Tue May 2 20:10:31 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 N N 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 -0.418463 -0.098855 -0.503080 0.227353 -0.576014 -0.393479 -0.495876 0.524519 -0.426388 -0.421986 -0.235796 -0.233699 -0.247904 0.214762 0.255615 0.207966 0.244531 0.223940 0.225606 0.226306 0.226252 0.296388 0.237615 0.250950 0.227988 0.229902 0.231846 0.00000 -9.91293 -9.90493 -9.90424 -9.90421 -9.90339 -9.90307 -9.90281 -9.90132 -0.88936 -0.77594 -0.76938 -0.72305 -0.68347 -0.67123 -0.64356 -0.58116 -0.55522 -0.54337 -0.51964 -0.51063 -0.46110 -0.45442 -0.42650 -0.41747 -0.40490 -0.38988 -0.37287 -0.37088 -0.36405 -0.35117 -0.34247 -0.33381 -0.32483 -0.31364 -0.30855 -0.29422 -0.29055 -0.27507 -0.22359 -0.21632 -0.19884 -0.17080 -0.03606 -0.03563 0.00059 0.05385 0.08784 0.09337 0.09905 0.10658 0.10920 0.11821 0.12391 0.13210 0.13550 0.14524 0.15263 0.15765 0.16266 0.16746 0.17235 0.18088 0.18970 0.20408 0.21744 0.22648 0.24179 0.24490 0.25250 0.26337 0.26798 0.27299 0.27406 0.28987 0.30509 0.31552 0.31722 0.32387 0.33884 0.34609 0.35416 0.36242 0.36824 0.37141 0.37982 0.38097 0.39254 0.40069 0.40825 0.41331 0.42609 0.43508 0.44661 0.45445 0.47262 0.47753 0.49668 0.50235 0.52524 0.55247 0.57391 0.58412 0.59540 0.60474 0.61417 0.63392 0.64071 0.65781 0.69067 0.71194 0.74782 0.76432 0.80740 0.84128 0.88009 0.90475 0.91455 0.92054 0.93720 0.94968 0.95586 0.98692 1.00834 1.03714 1.04828 1.05910 1.08725 1.10143 1.12843 1.15718 1.17002 1.22690 1.24080 1.27938 1.30220 1.32861 1.36460 1.42394 1.49949 1.53657 22.30922 22.47620 22.52578 22.54560 22.55563 22.61667 22.63470 22.67331 22.67773 22.67817 22.77852 31.48352 31.57595 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 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-0.06985 3.86626 -0.49724 0.33757 -0.01502 0.40723 0.44022 -0.13960 0.39516 0.32116 0.32698 0.08823 -0.14535 -0.58270 0.53173 0.26881 -0.59307 0.14795 0.26394 -0.49472 0.22411 0.98388 0.38769 -1.00750 -0.28966 1.68760 -0.02768 0.30169 3.47811 -1.00065 -0.07446 -0.03969 -0.13508 0.08863 -1.23435 2.04795 -0.16822 -0.09068 0.07980 -0.01090 -0.10044 -0.00116 -0.00194 -0.02385 -0.01265 -0.02880 -0.06117 -0.03958 0.00728 -0.00369 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 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 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.15916 0.83120 0.82148 0.71884 0.94164 0.96387 1.19975 0.13758 0.17910 0.48654 1.15989 0.83024 0.89085 0.76858 0.87831 1.07551 0.92533 -0.00118 0.29898 0.28079 1.17426 0.81415 0.72591 0.65690 0.84941 0.94863 0.88088 0.06780 0.24426 0.12549 1.17453 0.81401 0.78318 0.28449 0.91442 0.82891 0.77493 -0.06258 0.08650 0.17326 1.17427 0.81416 0.72196 0.69981 0.85918 0.93874 0.87259 0.08271 0.27096 0.13581 1.17436 0.81427 0.73436 0.61632 0.77841 0.89004 0.94980 0.06378 0.13069 0.22309 1.17437 0.81419 0.73692 0.64697 0.84376 0.84295 0.93737 0.12761 0.12030 0.23467 1.17443 0.81398 0.75813 0.39135 0.89550 0.91563 0.76079 -0.14460 -0.25376 0.18120 1.17440 0.81405 0.75164 0.55136 0.91146 0.92478 0.77359 0.09475 0.16950 0.25101 1.17440 0.81406 0.75212 0.55115 0.91310 0.92734 0.77051 0.08763 0.15941 0.24466 1.17442 0.81415 0.75586 0.51816 0.90995 0.93078 0.76135 0.03632 0.08866 0.23606 1.17442 0.81415 0.75583 0.52177 0.91030 0.93195 0.75978 0.02961 0.09643 0.23494 1.17442 0.81418 0.75478 0.53261 0.92697 0.90851 0.76737 0.14859 -0.02768 0.24306 0.51061 0.27082 0.50955 0.23604 0.51408 0.27757 0.51157 0.25620 0.51621 0.26016 0.51567 0.26715 0.51494 0.25818 0.51441 0.26055 0.49596 0.21796 0.51669 0.25643 0.51564 0.24670 0.51636 0.26082 0.51619 0.25937 0.51599 0.25671 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 N N 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 -0.439149 -0.107300 -0.487700 0.228359 -0.570183 -0.375121 -0.479119 0.507346 -0.416550 -0.394370 -0.225711 -0.229175 -0.242808 0.218579 0.254413 0.208344 0.232231 0.223636 0.217184 0.226871 0.225040 0.286073 0.226887 0.237664 0.222818 0.224442 0.227297 0.00000 1.88080805e-01 1.21632707e+00 1.40924237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4781 3.0916 0.3582 3.1488 -67.1235 -73.7954 -81.6417 8.8580 4.0651 -2.0778 7.0634 0.3915 -7.4549 8.8580 4.0651 -2.0778 5.7382 13.7065 1.2032 -22.1879 18.6997 -4.9727 6.8802 -1.3044 2.4139 -5.2774 -4004.3250 -483.2962 -179.5056 57.7696 70.0009 57.1304 -18.7731 -11.2032 -15.8284 -801.5159 -822.0280 -121.0578 -20.0977 6.2773 5.4314 0 -536.3287373 7.678E-9 9.807E-6 5.2514383,0.2910729,-5.5425112,6.5857131,3.0222796,-1.544827 C01 [X(C11H14N2)] 0.1880808 1.2163271 0.1409242 @ -0.000035771 0.000015838 0.000006866 -0.000015342 -0.000001881 -0.000005337 0.000002048 -0.000000862 0.000003160 0.000008136 0.000005023 -0.000012116 0.000001905 -0.000002008 0.000000055 0.000029026 -0.000027543 0.000003828 0.000023336 0.000043311 0.000002261 -0.000001661 -0.000005665 -0.000001227 -0.000003830 -0.000005364 0.000010536 0.000003081 -0.000004155 -0.000007165 -0.000002656 -0.000005685 0.000007649 0.000002778 -0.000004766 -0.000002644 0.000000411 -0.000008601 0.000000093 -0.000001471 0.000004818 0.000004677 0.000000789 0.000004592 -0.000005404 -0.000001633 -0.000003903 -0.000000936 0.000001309 -0.000003070 -0.000000340 -0.000005599 0.000006341 0.000001081 -0.000007408 0.000011026 0.000001480 -0.000002019 0.000010083 -0.000006025 0.000000444 0.000003168 -0.000007731 0.000002291 0.000004651 0.000002767 -0.000003355 -0.000006010 0.000007522 0.000003854 -0.000005186 -0.000007329 -0.000003888 -0.000008153 0.000008190 0.000004723 -0.000007178 -0.000005927 0.000000499 -0.000008820 0.000002020 160.1311 AuxInfo=1/0/N:13,11,12,9,10,5,3,6,7,8,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.2/rA:27NN2CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s8;s8;s9;s10;s11s12;s3;s3;s5;s5;s6;s6;s7;s7;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000033273 EM64L-G09RevD.01 2-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H14N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.1311 0 1 AuxInfo=1/0/N:13,11,12,9,10,5,3,6,7,8,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.2/rA:27NN2CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s8;s8;s9;s10;s11s12;s3;s3;s5;s5;s6;s6;s7;s7;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29940.inp" -scrdir="/scratch/" chk=000033273-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 000033273 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 14 14 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000088 0.000034 0.112047 0.033362 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.900401e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 714.9415579006 158 368 158 47 47 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 27 27 27 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 0 160.1311 AuxInfo=1/0/N:13,11,12,9,10,5,3,6,7,8,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.2/rA:27NN2CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s8;s8;s9;s10;s11s12;s3;s3;s5;s5;s6;s6;s7;s7;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.302941 0.000000 2.529188 2.499788 0.000000 1.404625 1.319657 1.508426 0.000000 3.218721 3.501934 1.563065 2.554106 0.000000 1.481104 2.479231 3.789600 2.357895 4.539264 0.000000 2.353962 1.506857 3.737556 2.266143 4.597129 1.577477 0.000000 4.616787 4.801972 2.553056 3.896740 1.521120 5.995092 6.028119 0.000000 5.229919 5.870800 3.451732 4.786212 2.559643 6.692732 6.995030 1.418745 0.000000 5.647755 5.296157 3.336554 4.674606 2.554367 6.919308 6.661307 1.419470 2.437562 0.000000 6.606674 7.110811 4.668232 6.086461 3.861755 8.071135 8.314901 2.464750 1.413777 2.820703 0.000000 6.942066 6.642279 4.582756 5.998045 3.857102 8.259557 8.034594 2.464000 2.819730 1.412725 2.443566 0.000000 7.358717 7.447461 5.137075 6.606777 4.373352 8.772358 8.777328 2.852657 2.450119 2.450539 1.413938 1.414752 0.000000 2.788487 3.275409 1.107875 2.162209 2.191558 4.130626 4.364035 2.785729 3.249901 3.723059 4.399278 4.759856 5.044958 0.000000 3.403130 2.595056 1.102373 2.119815 2.192318 4.460233 4.046745 2.785687 3.857463 3.087210 4.865735 4.278763 5.043321 1.783291 0.000000 2.949080 3.910386 2.193188 2.800630 1.106380 4.307177 4.711584 2.168644 2.691922 3.430885 4.090430 4.610496 4.878007 2.540427 3.100359 0.000000 3.521992 3.345370 2.173804 2.751126 1.105959 4.610809 4.405551 2.172359 3.403389 2.733669 4.592301 4.118013 4.881603 3.087876 2.520130 1.778413 0.000000 2.152211 3.304791 4.544377 3.179431 4.996300 1.104817 2.245439 6.489607 7.149366 7.464225 8.557126 8.821517 9.310411 4.936161 5.290854 4.591051 4.960707 0.000000 2.150420 3.161807 4.389092 3.043182 5.331570 1.109205 2.242091 6.708039 7.292562 7.662552 8.637614 8.952187 9.390953 4.504495 5.023772 5.092181 5.541453 1.796316 0.000000 3.199224 2.148351 4.472862 3.066484 5.521103 2.242685 1.103777 6.885524 7.850168 7.442584 9.130110 8.780490 9.549356 4.995953 4.626182 5.705169 5.369011 2.944152 2.420796 0.000000 3.036662 2.136645 4.345644 2.960095 4.912315 2.231761 1.106419 6.372677 7.422849 6.930742 8.749944 8.334486 9.156451 5.122254 4.629227 5.003477 4.487807 2.409016 3.048278 1.784422 0.000000 1.018349 3.245884 2.789945 2.145667 3.324459 2.209002 3.339252 4.565843 4.902112 5.760757 6.265201 6.958417 7.178314 2.699899 3.801146 2.815253 3.871161 2.683615 2.578161 4.110991 4.017361 0.000000 4.858743 5.924138 3.568426 4.710816 2.763702 6.329199 6.873474 2.178501 1.097717 3.433733 2.177139 3.917416 3.442136 3.195745 4.232123 2.472101 3.716991 6.715157 6.862078 7.747255 7.341349 4.346995 0.000000 5.628482 4.862188 3.364995 4.504333 2.753278 6.747167 6.252911 2.178141 3.432863 1.097412 3.918101 2.177116 3.442997 4.008665 2.892132 3.763193 2.547118 7.298176 7.543893 6.991705 6.425660 5.931415 4.341587 0.000000 7.242758 7.973340 5.496241 6.870863 4.736793 8.722697 9.110699 3.454247 2.178490 3.916835 1.096150 3.438502 2.179471 5.076101 5.784397 4.786446 5.535335 9.178506 9.220585 9.923497 9.585445 6.771368 2.503662 5.014230 0.000000 7.781153 7.219320 5.367096 6.731531 4.730347 9.031410 8.652218 3.453463 3.915769 2.177108 3.438170 1.096059 2.179942 5.625326 4.890303 5.564360 4.826491 9.613847 9.740096 9.345907 8.903022 7.884302 5.013448 2.503665 4.346397 0.000000 8.432013 8.499950 6.193383 7.675895 5.469156 9.851125 9.849519 3.948486 3.444319 3.444455 2.181964 2.182761 1.095831 6.048663 6.046632 5.954337 5.957752 10.398820 10.446180 10.599449 10.236094 8.224903 4.347926 4.348711 2.513786 2.514366 0.000000 C11H14N2 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 0 160.1311 AuxInfo=1/0/N:13,11,12,9,10,5,3,6,7,8,4,1,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,13.2/rA:27NN2CC3CCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;s1s2s3;s3;s1;s2s6;s5;s8;s8;s9;s10;s11s12;s3;s3;s5;s5;s6;s6;s7;s7;s1;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 2.7684794 0.3013397 0.2800039 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= 5671 NPrTT= 28756 LenC2= 5166 LenP2D= 17512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.14D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -536.119455536590 -536.162069486901 -0.042613950311 -536.256541088919 -0.094471602018 -535.902080904114 0.354460184805 -536.293733156157 -0.391652252044 -536.328480051822 -0.034746895664 -536.328688850994 -0.000208799172 -536.328742273172 -0.000053422179 -536.328752240654 -0.000009967482 -536.328729216262 0.000023024392 -536.328729162942 0.000000053320 -536.328729346115 -0.000000183172 -536.328729422918 -0.000000076804 -536.328729430420 -0.000000007502 -536.328729430804 -0.000000000383 -536.328729430847 -0.000000000044 -536.328729430839 0.000000000008 -536.328729431 17 5.335278446227e+02 -2.675990878347e+03 8.911927463929e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001057. IVT= 95656 IEndB= 95656 NGot= 402653184 MDV= 323661888 LenX= 323661888 LenY= 323636483 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= 12561 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 402652752 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80913408. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.21D-15 1.19D-09 XBig12= 2.55D+02 7.56D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.21D-15 1.19D-09 XBig12= 8.35D+01 2.54D+00. 81 vectors produced by pass 2 Test12= 6.21D-15 1.19D-09 XBig12= 2.39D-01 5.35D-02. 81 vectors produced by pass 3 Test12= 6.21D-15 1.19D-09 XBig12= 5.09D-05 8.53D-04. 44 vectors produced by pass 4 Test12= 6.21D-15 1.19D-09 XBig12= 1.05D-08 1.27D-05. 3 vectors produced by pass 5 Test12= 6.21D-15 1.19D-09 XBig12= 7.37D-13 8.60D-08. 2 vectors produced by pass 6 Test12= 6.21D-15 1.19D-09 XBig12= 3.49D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 373 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.076 -2.411 128.813 12.216 -1.734 74.787 268.785 -11.519 277.088 28.734 -3.574 120.607 (Enter /mnt/data/applications/G09/g09/l716.exe) PT980.700S Tue May 2 20:14:46 2017 -14.00920 -13.96154 -9.95576 -9.93318 -9.91410 -9.91293 -9.90493 -9.90424 -9.90421 -9.90339 -9.90307 -9.90281 -9.90133 -0.88936 -0.77594 -0.76938 -0.72305 -0.68347 -0.67123 -0.64356 -0.58116 -0.55522 -0.54337 -0.51963 -0.51064 -0.46110 -0.45442 -0.42650 -0.41746 -0.40490 -0.38988 -0.37287 -0.37088 -0.36405 -0.35117 -0.34247 -0.33381 -0.32483 -0.31364 -0.30855 -0.29422 -0.29055 -0.27507 -0.22359 -0.21631 -0.19884 -0.17080 -0.03606 -0.03563 0.00059 0.05385 0.08784 0.09337 0.09905 0.10658 0.10920 0.11822 0.12392 0.13210 0.13551 0.14524 0.15263 0.15766 0.16267 0.16747 0.17235 0.18089 0.18971 0.20408 0.21744 0.22649 0.24179 0.24490 0.25250 0.26337 0.26798 0.27299 0.27407 0.28985 0.30509 0.31553 0.31723 0.32387 0.33884 0.34609 0.35415 0.36241 0.36823 0.37142 0.37983 0.38097 0.39253 0.40066 0.40826 0.41328 0.42608 0.43507 0.44663 0.45444 0.47261 0.47754 0.49668 0.50235 0.52526 0.55246 0.57392 0.58412 0.59540 0.60474 0.61417 0.63392 0.64073 0.65783 0.69068 0.71193 0.74782 0.76433 0.80740 0.84129 0.88009 0.90475 0.91455 0.92055 0.93720 0.94969 0.95585 0.98692 1.00834 1.03715 1.04827 1.05909 1.08725 1.10143 1.12843 1.15718 1.17002 1.22690 1.24081 1.27938 1.30220 1.32861 1.36463 1.42395 1.49950 1.53658 22.30922 22.47620 22.52578 22.54561 22.55563 22.61667 22.63471 22.67332 22.67773 22.67818 22.77852 31.48351 31.57595 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 N N 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 -0.439172 -0.107322 -0.487634 0.228356 -0.570155 -0.375140 -0.479069 0.507410 -0.416572 -0.394380 -0.225695 -0.229210 -0.242778 0.218551 0.254398 0.208311 0.232218 0.223643 0.217189 0.226870 0.225025 0.286073 0.226888 0.237648 0.222811 0.224456 0.227281 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 N N C C C C C C C C C C C -0.153099 -0.107322 -0.014686 0.228356 -0.129627 0.065692 -0.027173 0.507410 -0.189684 -0.156731 -0.002884 -0.004753 -0.015497 0.00000 1.85248556e-01 1.22381922e+00 5.18549681e-02 1.77076297e+02 -2.41107955e+00 1.28813091e+02 1.22160921e+01 -1.73397955e+00 7.47873127e+01 -21.6012 -0.0004 0.0004 0.0005 3.0005 5.0644 20.3654 32.5342 42.4535 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9629 29.0305 42.0667 64.0789 109.0480 128.7678 242.1635 290.7588 309.9516 348.1683 370.6227 403.5797 493.0621 552.5911 615.9301 617.7057 703.0999 713.3732 725.5929 761.7652 771.4944 825.7758 834.0815 854.0061 895.4866 917.6250 920.8648 954.7309 975.9626 989.8382 992.6490 1000.0501 1017.2983 1026.9488 1044.1243 1078.2091 1084.9351 1137.3954 1166.7656 1171.7660 1186.9302 1208.9139 1216.6035 1241.1049 1262.1529 1267.7317 1283.9108 1303.9438 1327.1480 1329.9332 1382.0351 1438.1554 1440.2257 1461.4229 1469.3324 1481.3542 1484.0777 1503.8418 1592.9251 1602.8729 1614.3342 2962.0508 2989.4036 2996.3773 2996.8593 3031.7911 3048.6599 3061.9664 3088.3670 3111.7342 3116.0759 3130.9036 3142.6391 3161.5946 3591.3654 3.5030 3.1688 3.2449 3.9187 2.4872 3.9047 4.3224 2.7656 2.4194 1.4152 1.9988 2.8189 3.2813 5.0782 4.0411 6.2429 2.2842 2.5864 4.0782 2.0809 1.2647 1.9790 2.0436 1.2475 4.3171 1.7606 2.5407 2.7235 1.3882 6.2177 1.4691 2.5984 2.7534 2.1869 3.4551 1.6069 1.6117 1.1970 1.1361 1.0519 1.1161 1.1104 2.3324 1.4280 1.3757 1.3621 1.2844 1.4070 1.2808 1.4819 7.9857 2.2816 2.1862 1.0983 1.0995 1.1639 2.0964 1.1327 6.0607 6.7598 6.1752 1.0641 1.0621 1.0632 1.0666 1.0959 1.1003 1.1041 1.0986 1.0872 1.0868 1.0907 1.0958 1.1015 1.0796 0.0008 0.0016 0.0034 0.0095 0.0174 0.0381 0.1493 0.1378 0.1369 0.1011 0.1618 0.2705 0.4700 0.9136 0.9033 1.4035 0.6653 0.7755 1.2650 0.7115 0.4435 0.7951 0.8376 0.5360 2.0397 0.8734 1.2694 1.4627 0.7790 3.5893 0.8529 1.5311 1.6789 1.3589 2.2193 1.1007 1.1178 0.9124 0.9112 0.8510 0.9264 0.9561 2.0340 1.2960 1.2912 1.2898 1.2474 1.4095 1.3292 1.5443 8.9867 2.7803 2.6718 1.3821 1.3986 1.5048 2.7204 1.5093 9.0607 10.2325 9.4817 5.5006 5.5922 5.6242 5.6441 5.9352 6.0256 6.0990 6.1735 6.2022 6.2177 6.2991 6.3762 6.4868 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