Gaussian 09 GINC-KIMIK2075 CBGUSER 000129159 EM64L-G09RevD.01 6-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 194.12589999999994 0 1 AuxInfo=1/0/N:13,14,10,11,6,7,12,9,15,8,3,5,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26OO1NNN2CCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;;s10s12;s11s12;s1s2s12;s6;s6;s7;s7;s3;s4;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2772.inp" -scrdir="/scratch/" chk=000129159.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 000129159 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 12 13 14 15 26 15 6 8 20 8 9 21 7 8 7 16 17 18 19 10 11 13 22 14 23 13 14 15 24 25 1.3613 0.981 1.2354 1.4311 1.3627 1.0125 1.3629 1.4008 1.0163 1.4945 1.3118 1.5341 1.0938 1.0938 1.0951 1.0951 1.3996 1.3998 1.3948 1.0874 1.3949 1.0854 1.3948 1.3949 1.4542 1.0869 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 6 6 8 8 8 9 7 3 3 3 7 7 16 5 5 5 6 6 18 3 3 4 4 4 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 1 1 2 1 3 3 3 4 4 4 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 14 14 14 15 15 15 26 8 20 20 9 21 21 8 7 16 17 16 17 17 6 18 19 18 19 19 4 5 5 10 11 11 13 22 22 14 23 23 14 15 15 12 24 24 12 25 25 2 12 12 111.8384 110.548 123.6907 125.7612 128.4287 116.8423 113.9917 104.3403 101.2039 111.5203 111.4838 111.5555 111.5332 109.3759 107.8135 109.4322 109.3981 110.9798 110.9743 108.2251 117.1196 116.0939 126.7865 120.3464 120.337 119.3166 120.3489 120.4657 119.1854 120.3374 122.1256 117.4877 120.0073 119.9979 119.9947 119.9951 118.8672 121.1376 119.9946 117.6016 122.4015 122.0892 112.4827 125.4281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 8 8 8 20 20 20 6 6 20 20 9 9 21 21 8 8 21 21 8 8 8 7 7 3 3 3 16 16 16 17 17 17 4 4 11 11 4 4 10 10 9 9 22 22 9 9 23 23 14 14 15 15 13 13 15 15 13 13 14 14 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 15 15 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15 2 12 7 16 17 7 16 17 4 5 4 5 3 5 3 5 10 11 10 11 6 18 19 3 4 5 18 19 5 18 19 5 18 19 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 1 2 1 2 -0.0168 -179.9701 -0.1819 -118.9138 118.508 179.9175 61.1856 -61.3927 -179.8623 0.0807 0.0358 179.9789 179.974 0.0379 10.4824 -169.4538 -150.0347 29.9482 19.7052 -160.3118 -0.1815 -120.9883 120.5986 0.0693 -179.994 0.2182 120.051 -119.5696 118.9247 -121.2425 -0.8631 -118.4361 1.3967 121.7761 -179.9997 0.0484 0.0172 -179.9347 -179.9998 2.6157 -0.0167 -177.4012 -0.0087 -179.9902 179.9438 -0.0378 0.0078 -179.447 177.5109 -1.9438 -0.0004 179.9806 -179.9595 0.0216 0.0009 179.4286 179.9599 -0.6124 179.9403 -0.0111 -0.0188 -179.9701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5606 LenP2D= 18958. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00534 0.00866 0.01339 0.01385 0.01637 0.01816 0.01908 0.01991 0.02095 0.02120 0.02132 0.02147 0.02154 0.02163 0.02194 0.02203 0.02378 0.02397 0.04377 0.04700 0.05707 0.05972 0.06040 0.08218 0.08891 0.11037 0.11648 0.14723 0.15968 0.15988 0.16000 0.16001 0.16015 0.16354 0.21954 0.22094 0.22928 0.23262 0.23954 0.24347 0.24814 0.24988 0.25008 0.27492 0.28545 0.31673 0.34206 0.34257 0.34349 0.34398 0.35104 0.35164 0.35205 0.35292 0.37514 0.38391 0.40148 0.42144 0.42634 0.44914 0.45360 0.45592 0.45833 0.46429 0.47638 0.49456 0.49586 0.50780 0.51308 0.55025 0.63042 0.88158 RFO step: Lambda=-3.36236459D-07. 1 2 3 0.00209204 0.00000282 0.00000000 0.00000196 0.00000126 0.00000126 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 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 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 2.66479 1.87899 2.37818 2.79154 2.65392 1.92167 2.64041 2.66518 1.92866 2.83228 2.49297 2.98687 2.09093 2.09109 2.08783 2.08821 2.69649 2.69087 2.64727 2.07488 2.65567 2.06490 2.68625 2.68356 2.79147 2.06885 2.06679 1.88631 1.91050 2.16179 2.21080 2.23948 2.02868 2.01497 1.85601 1.76272 1.94758 1.94695 1.95651 1.95623 1.89276 1.87308 1.91030 1.90953 1.94589 1.94602 1.87890 2.05219 2.02244 2.20856 2.05016 2.14442 2.08860 2.10073 2.09142 2.09103 2.08313 2.06932 2.13074 2.07876 2.06499 2.13943 2.09963 2.11156 2.07199 2.11552 2.09187 2.07580 2.10927 1.96993 2.20398 -0.00022 -3.14136 -0.00494 -2.08675 2.07626 3.12275 1.04094 -1.07924 -3.13982 0.00160 0.01617 -3.12559 -3.14043 0.00135 0.01355 -3.12786 -3.13777 0.00454 -0.00847 3.13384 -0.00590 -2.12018 2.10810 0.00288 -3.13889 0.00648 2.09820 -2.08438 2.08186 -2.10960 -0.00900 -2.06803 0.02370 2.12430 -3.14136 -0.00043 -0.00046 3.14047 3.14125 -0.00026 0.00039 -3.14112 0.00003 3.14148 -3.14090 0.00056 0.00010 3.14060 -3.14158 -0.00108 0.00045 -3.14100 -3.14136 0.00036 -0.00052 -3.14103 3.14131 0.00080 3.14134 0.00023 -0.00049 3.14159 -0.00015 0.00005 0.00013 0.00003 0.00008 0.00001 0.00009 0.00006 -0.00001 0.00006 0.00007 0.00005 0.00004 0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00008 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00005 -0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00004 0.00000 0.00003 -0.00010 0.00010 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00006 -0.00003 -0.00003 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 0.00004 0.00005 -0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00004 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00001 -0.00024 0.00002 0.00008 0.00000 0.00005 0.00003 0.00007 0.00018 0.00003 0.00022 0.00017 0.00009 0.00010 0.00008 0.00007 0.00007 -0.00009 0.00003 0.00011 0.00004 0.00008 -0.00005 -0.00008 0.00009 0.00030 0.00004 0.00003 0.00021 0.00007 -0.00003 -0.00005 0.00008 0.00006 -0.00012 -0.00008 -0.00001 0.00001 0.00017 -0.00004 0.00001 -0.00013 0.00002 -0.00010 0.00010 0.00003 0.00001 -0.00006 -0.00002 0.00000 0.00003 -0.00009 0.00015 -0.00006 0.00001 0.00009 -0.00010 0.00007 0.00026 -0.00033 -0.00005 -0.00004 0.00009 0.00006 -0.00018 0.00011 -0.00004 -0.00009 0.00013 0.00020 -0.00005 -0.00013 0.00035 -0.00015 0.00006 0.00011 0.00015 0.00009 0.00013 0.00017 0.00027 0.00015 0.00025 0.00013 0.00102 0.00116 -0.00009 0.00004 0.00082 0.00124 0.00193 0.00235 0.00032 0.00033 0.00040 -0.00030 -0.00043 -0.00022 -0.00031 -0.00037 -0.00024 -0.00033 -0.00038 -0.00042 -0.00051 -0.00057 0.00051 0.00006 0.00011 -0.00034 -0.00042 -0.00167 0.00001 -0.00124 -0.00023 -0.00027 0.00022 0.00018 0.00000 -0.00031 0.00129 0.00098 0.00023 0.00027 0.00042 0.00045 -0.00011 0.00019 -0.00031 0.00000 0.00002 -0.00051 0.00022 -0.00031 -0.00020 0.00007 0.00009 0.00003 0.00012 0.00000 0.00005 -0.00005 -0.00005 0.00006 0.00003 0.00011 0.00008 0.00000 0.00005 -0.00004 0.00009 -0.00001 0.00000 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00007 0.00001 0.00003 -0.00004 -0.00007 0.00006 0.00000 -0.00001 0.00004 0.00001 -0.00007 0.00002 -0.00005 -0.00003 0.00001 0.00009 -0.00004 0.00002 -0.00028 0.00006 0.00000 0.00006 0.00013 -0.00007 0.00009 -0.00003 -0.00022 0.00015 0.00007 -0.00001 0.00013 -0.00012 -0.00012 -0.00021 0.00033 0.00001 -0.00008 0.00007 -0.00004 0.00006 -0.00002 0.00009 0.00008 -0.00017 0.00015 -0.00010 -0.00005 0.00005 -0.00002 0.00085 0.00085 0.00096 -0.00010 -0.00010 0.00001 -0.00003 -0.00074 0.00096 0.00024 0.00213 0.00293 -0.00213 -0.00133 -0.00318 -0.00411 0.00105 0.00013 0.00036 0.00051 0.00048 0.00021 -0.00058 -0.00073 -0.00106 -0.00085 -0.00078 -0.00110 -0.00090 -0.00076 -0.00108 -0.00087 -0.00043 0.00018 0.00047 0.00107 0.00025 0.00039 -0.00070 -0.00056 0.00030 0.00027 -0.00031 -0.00034 0.00016 0.00120 0.00002 0.00106 -0.00083 -0.00079 -0.00059 -0.00056 0.00060 -0.00043 0.00035 -0.00068 -0.00019 -0.00027 0.00005 -0.00002 -0.00044 0.00009 0.00017 0.00003 0.00017 0.00003 0.00013 0.00014 -0.00002 0.00028 0.00021 0.00021 0.00018 0.00008 0.00012 0.00004 0.00000 0.00003 0.00011 0.00006 0.00007 -0.00001 -0.00009 0.00010 0.00037 0.00005 0.00005 0.00017 0.00000 0.00003 -0.00004 0.00006 0.00009 -0.00012 -0.00014 0.00001 -0.00005 0.00014 -0.00003 0.00010 -0.00016 0.00004 -0.00037 0.00016 0.00002 0.00007 0.00007 -0.00009 0.00009 0.00000 -0.00031 0.00030 0.00001 0.00000 0.00022 -0.00022 -0.00004 0.00005 0.00000 -0.00004 -0.00013 0.00016 0.00002 -0.00012 0.00009 0.00004 -0.00001 -0.00003 0.00035 -0.00016 -0.00018 0.00040 -0.00016 0.00092 0.00096 0.00110 -0.00001 0.00003 0.00018 0.00024 -0.00059 0.00120 0.00037 0.00316 0.00409 -0.00223 -0.00129 -0.00236 -0.00287 0.00299 0.00247 0.00068 0.00084 0.00088 -0.00009 -0.00101 -0.00096 -0.00137 -0.00122 -0.00102 -0.00143 -0.00128 -0.00118 -0.00159 -0.00144 0.00008 0.00024 0.00058 0.00074 -0.00016 -0.00128 -0.00069 -0.00180 0.00007 0.00000 -0.00009 -0.00016 0.00016 0.00089 0.00132 0.00204 -0.00059 -0.00053 -0.00017 -0.00011 0.00048 -0.00024 0.00004 -0.00068 -0.00017 -0.00077 0.00027 -0.00033 2.66435 1.87908 2.37835 2.79156 2.65409 1.92171 2.64054 2.66532 1.92864 2.83256 2.49318 2.98708 2.09110 2.09117 2.08795 2.08825 2.69649 2.69090 2.64738 2.07494 2.65574 2.06489 2.68616 2.68366 2.79184 2.06890 2.06685 1.88648 1.91051 2.16182 2.21075 2.23955 2.02877 2.01485 1.85587 1.76274 1.94754 1.94709 1.95648 1.95633 1.89259 1.87312 1.90993 1.90968 1.94591 1.94609 1.87897 2.05210 2.02252 2.20856 2.04985 2.14472 2.08861 2.10073 2.09165 2.09081 2.08308 2.06937 2.13074 2.07873 2.06486 2.13959 2.09965 2.11145 2.07209 2.11556 2.09186 2.07577 2.10962 1.96977 2.20380 0.00018 -3.14152 -0.00402 -2.08579 2.07736 3.12274 1.04097 -1.07906 -3.13958 0.00101 0.01737 -3.12522 -3.13727 0.00544 0.01132 -3.12915 -3.14013 0.00167 -0.00548 3.13631 -0.00522 -2.11934 2.10898 0.00279 -3.13990 0.00552 2.09683 -2.08560 2.08084 -2.11103 -0.01028 -2.06921 0.02210 2.12286 -3.14128 -0.00019 0.00012 3.14121 3.14109 -0.00154 -0.00029 3.14026 0.00010 3.14149 -3.14099 0.00040 0.00026 3.14149 -3.14026 0.00097 -0.00014 -3.14153 -3.14153 0.00026 -0.00004 -3.14127 3.14135 0.00011 3.14117 -0.00054 -0.00022 3.14126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000032 0.007917 0.002092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.771140e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 9 9 10 10 11 11 12 12 12 13 14 15 26 15 6 8 20 8 9 21 7 8 7 16 17 18 19 10 11 13 22 14 23 13 14 15 24 25 1.4101 0.9943 1.2585 1.4772 1.4044 1.0169 1.3972 1.4104 1.0206 1.4988 1.3192 1.5806 1.1065 1.1066 1.1048 1.105 1.4269 1.4239 1.4009 1.098 1.4053 1.0927 1.4215 1.4201 1.4772 1.0948 1.0937 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 15 6 6 8 8 8 9 7 3 3 3 7 7 16 5 5 5 6 6 18 3 3 4 4 4 10 9 9 13 9 9 14 13 13 14 10 10 12 11 11 12 1 1 2 1 3 3 3 4 4 4 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 14 14 14 15 15 15 26 8 20 20 9 21 21 8 7 16 17 16 17 17 6 18 19 18 19 19 4 5 5 10 11 11 13 22 22 14 23 23 14 15 15 12 24 24 12 25 25 2 12 12 108.0777 109.4638 123.8614 126.6695 128.3128 116.2347 115.4491 106.3416 100.9966 111.5882 111.5518 112.1 112.0836 108.447 107.3195 109.4523 109.4079 111.4911 111.4989 107.6531 117.5819 115.8771 126.541 117.4656 122.8663 119.6681 120.363 119.8298 119.8071 119.3544 118.5634 122.0822 119.1043 118.3152 122.5805 120.2999 120.9836 118.7165 121.2102 119.8552 118.9345 120.8525 112.8685 126.2789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 26 26 8 8 8 20 20 20 6 6 20 20 9 9 21 21 8 8 21 21 8 8 8 7 7 3 3 3 16 16 16 17 17 17 4 4 11 11 4 4 10 10 9 9 22 22 9 9 23 23 14 14 15 15 13 13 15 15 13 13 14 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 15 15 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 8 8 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 2 12 7 16 17 7 16 17 4 5 4 5 3 5 3 5 10 11 10 11 6 18 19 3 4 5 18 19 5 18 19 5 18 19 13 22 13 22 14 23 14 23 12 24 12 24 12 25 12 25 10 24 10 24 11 25 11 25 1 2 1 -0.0129 -179.9866 -0.2829 -119.562 118.9609 178.9202 59.6412 -61.8359 -179.8987 0.0918 0.9262 -179.0832 -179.9331 0.0775 0.7762 -179.2132 -179.7809 0.2602 -0.4855 179.5556 -0.338 -121.4776 120.7852 0.1651 -179.8453 0.3712 120.2182 -119.4259 119.2816 -120.8714 -0.5156 -118.4894 1.3576 121.7135 -179.9864 -0.0246 -0.0262 179.9357 179.9805 -0.0149 0.0225 180.027 0.0017 179.9938 -179.9602 0.032 0.0055 179.943 -179.9992 -0.0617 0.026 -179.9663 -179.9869 0.0208 -0.0297 -179.9679 179.9837 0.0456 179.9853 0.0133 -0.028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.12589999999994 AuxInfo=1/0/N:13,14,10,11,6,7,12,9,15,8,3,5,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26OO1NNN2CCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;;s10s12;s11s12;s1s2s12;s6;s6;s7;s7;s3;s4;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272963 0.000000 8.386749 8.730198 0.000000 6.301772 6.449570 2.325406 0.000000 6.831030 7.610147 2.269386 2.391544 0.000000 9.182047 9.759487 1.431110 3.563678 2.447324 0.000000 8.256354 9.098640 2.292276 3.562151 1.494454 1.534053 0.000000 7.049945 7.490516 1.362667 1.362891 1.311788 2.296497 2.219298 0.000000 4.937055 5.070621 3.672427 1.400833 3.019473 4.784896 4.443445 2.488588 0.000000 4.756088 4.267308 4.710540 2.429504 4.320881 5.933470 5.715439 3.683163 1.399643 0.000000 4.067410 4.803706 4.340396 2.429518 2.981950 5.174414 4.454384 3.015930 1.399790 2.415989 0.000000 2.341384 2.392470 6.433427 4.200150 5.259661 7.417959 6.752766 5.158908 2.799318 2.415833 2.416033 0.000000 3.636034 2.874788 6.008839 3.705226 5.284481 7.157536 6.750106 4.873922 2.424328 1.394829 2.789838 1.394803 0.000000 2.672620 3.623405 5.723355 3.705286 4.260039 6.542142 5.721855 4.391548 2.424421 2.789730 1.394949 1.394922 2.416062 0.000000 1.361331 1.235416 7.878390 5.654378 6.594147 8.826208 8.075575 6.588462 4.253545 3.746473 3.746646 1.454228 2.467486 2.467549 0.000000 9.799412 10.466623 2.095909 4.234262 3.191584 1.093776 2.186916 3.042685 5.467219 6.658856 5.780477 8.096343 7.881826 7.155251 9.500594 0.000000 9.906913 10.374330 2.095499 4.230466 3.188008 1.093819 2.186671 3.039711 5.462469 6.490186 5.958800 8.090666 7.738575 7.298721 9.494531 1.785113 0.000000 8.600348 9.440498 3.051637 4.246983 2.126411 2.180727 1.095112 2.966781 5.025964 6.208159 5.016741 7.172979 7.183759 6.183302 8.440340 2.928990 2.327759 0.000000 8.470193 9.533841 3.048160 4.243994 2.125983 2.180662 1.095117 2.963869 5.023786 6.375904 4.797624 7.171972 7.329452 6.007179 8.439860 2.327961 2.931557 1.774458 0.000000 8.882775 9.018292 1.012455 2.605209 3.225873 2.163473 3.279818 2.120017 4.005055 4.838070 4.890279 6.803620 6.204264 6.245144 8.257664 2.578717 2.579253 3.993427 3.989487 0.000000 6.931785 6.792362 2.469515 1.016348 3.255392 3.871267 4.221065 2.035030 2.037912 2.562408 3.284824 4.705934 3.942697 4.446302 6.138325 4.487863 4.418410 4.898472 4.954473 2.334002 0.000000 5.726913 4.929003 4.735933 2.672542 4.817305 6.053117 6.083948 3.957593 2.164409 1.087366 3.406791 3.395706 2.146416 3.877018 4.612260 6.788785 6.494641 6.560440 6.842970 4.656955 2.389238 0.000000 4.658495 5.725918 4.091646 2.700559 2.444056 4.684873 3.798970 2.811117 2.180252 3.415195 1.085427 3.381739 3.873948 2.126439 4.592764 5.186655 5.554075 4.423866 3.948839 4.784888 3.663637 4.327577 0.000000 4.036368 2.611441 6.846422 4.570059 6.282657 8.049339 7.725280 5.793226 3.400601 2.142600 3.876586 2.166721 1.086902 3.408556 2.704007 8.793724 8.566506 8.124098 8.354438 6.941199 4.633701 2.449806 4.960778 0.000000 2.353152 3.960673 6.376532 4.556537 4.671355 7.032053 6.043194 5.039840 3.391233 3.875449 2.128510 2.179514 3.416107 1.086431 2.725671 7.581218 7.828649 6.471122 6.164686 6.989714 5.375507 4.962812 2.399526 4.330737 0.000000 0.980966 2.386427 9.363965 7.263673 7.794796 10.156771 9.210728 8.026920 5.888546 5.613103 5.048158 3.207930 4.401240 3.653266 1.951677 10.776273 10.872428 9.526492 9.410494 9.851675 7.867043 6.534789 5.625461 4.625159 3.282459 0.000000 2.0968486 0.2420509 0.2205872 -10.01945 -9.99497 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79840 -18.74487 -14.04251 -14.01977 -13.95872 -10.01945 -9.99497 -9.95697 -9.93460 -9.91483 -9.90929 -9.90904 -9.90877 -9.90196 -9.89466 -1.02018 -0.94273 -0.93015 -0.87368 -0.79037 -0.78845 -0.71547 -0.68507 -0.67683 -0.61371 -0.58310 -0.56220 -0.55857 -0.53457 -0.51556 -0.48832 -0.47274 -0.44624 -0.42168 -0.41268 -0.40277 -0.39833 -0.38753 -0.37952 -0.37139 -0.36776 -0.34636 -0.34231 -0.34050 -0.32659 -0.32428 -0.30434 -0.27040 -0.26065 -0.23197 -0.21914 -0.20706 -0.19820 -0.17048 -0.07073 -0.03660 0.00945 0.02923 0.04516 0.05196 0.07298 0.09076 0.09904 0.10045 0.11522 0.12659 0.15144 0.15522 0.15662 0.16065 0.17751 0.18632 0.19284 0.20747 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6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13227 0.85947 0.94839 0.87190 1.11401 1.10090 1.26741 0.32034 0.30861 0.50930 1.13247 0.85922 0.97116 0.84746 1.17092 1.19450 1.03152 0.30645 0.37239 0.37108 1.15901 0.83128 0.81773 0.67695 0.94753 0.99430 1.22421 0.10836 0.21466 0.48285 1.15898 0.83127 0.81621 0.71493 0.97276 0.99161 1.20751 0.11056 0.15577 0.47852 1.15977 0.83036 0.88033 0.75443 0.97917 0.96464 0.97240 0.15644 0.13067 0.29828 1.17426 0.81423 0.73550 0.59121 0.88096 0.83497 0.95178 0.10360 0.08399 0.21771 1.17430 0.81419 0.73792 0.62290 0.78518 0.90945 0.95933 0.08692 0.13705 0.24270 1.17433 0.81438 0.78561 0.13348 0.84068 0.90430 0.83888 0.02828 0.07492 0.16500 1.17437 0.81406 0.77061 0.27658 0.82932 0.95738 0.80340 -0.09140 -0.16982 0.14920 1.17429 0.81408 0.74650 0.53557 0.92500 0.92352 0.80525 0.09302 0.17882 0.25207 1.17431 0.81401 0.75295 0.52556 0.94575 0.92183 0.77860 0.06550 0.10855 0.23555 1.17424 0.81395 0.75556 0.39911 0.89777 0.93122 0.83373 -0.07767 -0.19229 0.21163 1.17437 0.81400 0.75489 0.54267 0.93677 0.93365 0.75435 0.11086 0.12224 0.21099 1.17437 0.81394 0.75416 0.56820 0.92847 0.95044 0.74533 0.01640 0.17822 0.21457 1.17453 0.81385 0.80813 0.17476 0.94494 0.79648 0.74655 0.15105 0.11023 0.17005 0.52234 0.24892 0.52236 0.24974 0.51959 0.25098 0.52005 0.25293 0.49698 0.21182 0.50147 0.20684 0.51960 0.24860 0.51141 0.19755 0.51468 0.21406 0.51511 0.20807 0.47731 0.13916 -5.2983 -2.1517 1.3435 5.8742 -75.6753 -76.7348 -89.8526 16.6556 0.3207 0.1643 5.0789 4.0194 -9.0983 16.6556 0.3207 0.1643 -101.7680 -23.2753 -1.9675 4.3026 48.2029 17.0106 4.3370 1.2198 4.2082 2.6127 -4831.6679 -596.9716 -146.4332 406.3318 78.4124 59.8647 3.0817 0.8406 -4.7466 -832.0444 -887.2963 -137.4284 -25.8832 -20.4452 -0.8519 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 0 194.12589999999994 AuxInfo=1/0/N:13,14,10,11,6,7,12,9,15,8,3,5,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26OO1NNN2CCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;;s10s12;s11s12;s1s2s12;s6;s6;s7;s7;s3;s4;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322168 0.000000 8.621485 8.891309 0.000000 6.448396 6.514164 2.396195 0.000000 7.035497 7.832970 2.308650 2.426439 0.000000 9.432061 9.980853 1.477217 3.659669 2.480938 0.000000 8.459035 9.329832 2.360332 3.630054 1.498778 1.580583 0.000000 7.241535 7.640834 1.404394 1.397245 1.319222 2.353093 2.258166 0.000000 5.058745 5.142586 3.750512 1.410355 3.057422 4.879900 4.499177 2.526811 0.000000 4.854044 4.305599 4.798866 2.425194 4.463998 6.081702 5.872530 3.767425 1.426921 0.000000 4.197015 4.901684 4.443869 2.489262 2.948346 5.252543 4.437359 3.050966 1.423947 2.464786 0.000000 2.406157 2.442508 6.565813 4.248421 5.391114 7.579361 6.887501 5.261214 2.839338 2.447955 2.461665 0.000000 3.713918 2.905768 6.112437 3.716349 5.445359 7.319809 6.920868 4.970141 2.453443 1.400874 2.839993 1.421501 0.000000 2.791771 3.715978 5.838335 3.753644 4.296193 6.650674 5.759769 4.452039 2.442229 2.819181 1.405322 1.420081 2.449702 0.000000 1.410147 1.258480 8.040452 5.724205 6.775885 9.027385 8.261066 6.724830 4.315981 3.781896 3.827751 1.477182 2.488917 2.541234 0.000000 10.121412 10.656967 2.146909 4.344650 3.240619 1.106470 2.244650 3.112776 5.577618 6.737104 5.969362 8.271539 7.987124 7.355014 9.715126 0.000000 10.115666 10.649861 2.146525 4.340048 3.235043 1.106556 2.244508 3.108479 5.572198 6.730560 5.965053 8.265401 7.980333 7.350135 9.708707 1.795437 0.000000 8.727692 9.731018 3.130495 4.318156 2.137731 2.235716 1.104833 3.012188 5.079817 6.460973 4.872736 7.306133 7.439148 6.118299 8.628326 2.992852 2.401491 0.000000 8.723626 9.726915 3.125006 4.312141 2.137316 2.235966 1.105034 3.007372 5.074240 6.455966 4.866910 7.301411 7.434395 6.113140 8.624009 2.401860 2.997406 1.783879 0.000000 9.126269 9.152434 1.016905 2.692090 3.271859 2.211394 3.352732 2.170755 4.102026 4.905070 5.038125 6.937083 6.285510 6.388372 8.410800 2.626870 2.637401 4.082307 4.069991 0.000000 7.071857 6.825166 2.520307 1.020602 3.292288 3.962924 4.295426 2.062686 2.065861 2.530612 3.370058 4.747967 3.928148 4.508034 6.190306 4.563547 4.555338 5.007971 5.005290 2.404697 0.000000 5.832404 4.970036 4.795586 2.640531 4.977762 6.199465 6.266385 4.035142 2.190963 1.097978 3.459233 3.442184 2.167292 3.917156 4.655414 6.801478 6.794762 6.905985 6.901029 4.670227 2.296009 0.000000 4.859406 5.872075 4.123847 2.721083 2.192580 4.649773 3.600909 2.739851 2.170140 3.445991 1.092698 3.462381 3.932352 2.190921 4.728584 5.366149 5.363492 3.966606 3.960029 4.891904 3.724983 4.349621 0.000000 4.057216 2.574201 6.974633 4.600745 6.490208 8.251998 7.949782 5.921879 3.452699 2.177161 3.934606 2.171335 1.094786 3.435748 2.669956 8.897755 8.890481 8.481518 8.476962 7.034459 4.632265 2.510285 5.027068 0.000000 2.425330 4.017479 6.542251 4.650556 4.721598 7.176890 6.092506 5.137881 3.435921 3.912803 2.168266 2.171558 3.436488 1.093700 2.759685 7.871457 7.867111 6.342260 6.337538 7.192469 5.483733 5.010780 2.530249 4.330954 0.000000 0.994319 2.367937 9.600569 7.398694 8.029403 10.425343 9.449627 8.225761 5.998747 5.678257 5.185920 3.252040 4.439332 3.780778 1.961471 11.111344 11.105326 9.705405 9.701582 10.084454 7.982597 6.599398 5.851302 4.587192 3.392418 0.000000 2.0894228 0.2329041 0.2101090 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5566 LenP2D= 18750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.70D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -701.170716697974 -701.261632897622 -0.090916199648 -701.334542041611 -0.072909143989 -700.877679634235 0.456862407376 -701.429978945004 -0.552299310769 -701.466961423109 -0.036982478105 -701.470818212395 -0.003856789286 -701.471088304611 -0.000270092216 -701.471098752997 -0.000010448385 -701.471101849517 -0.000003096520 -701.471091284366 0.000010565151 -701.471091486169 -0.000000201803 -701.471091569862 -0.000000083693 -701.471091768529 -0.000000198667 -701.471091777930 -0.000000009401 -701.471091778568 -0.000000000638 -701.471091778706 -0.000000000138 -701.471091778725 -0.000000000020 -701.471091778715 0.000000000010 -701.471091779 19 6.992339316711e+02 -3.484564851085e+03 1.160725676039e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.08451515e+00 -8.46525365e-01 5.28574520e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002909862 0.031691319 0.007536798 0.028489132 -0.022325911 -0.008368453 -0.010403051 -0.033584176 0.009476250 0.019201608 -0.025962334 0.004220517 0.002720589 0.009340426 -0.001242915 -0.020085879 0.001608160 -0.001103417 0.006590314 0.017218507 -0.005092777 0.010969311 0.017824213 -0.002972323 -0.011715910 0.010231887 0.000358337 0.004335656 -0.011973247 -0.001176794 0.003971307 0.018188000 0.006704141 0.007968915 0.007423037 -0.000614464 -0.003631814 -0.015438405 -0.001261494 -0.016633988 0.007361606 0.003761205 -0.010031484 -0.007775505 -0.000853437 -0.007799556 0.000579586 0.005277770 -0.007768398 -0.002168154 -0.004871085 -0.000310101 0.004385508 -0.005358828 -0.000760051 0.006689392 0.002216709 -0.001089956 -0.003487168 0.001692158 -0.002942819 -0.004227709 -0.001035271 -0.002947217 -0.005997329 -0.001743087 -0.007976826 -0.000802530 -0.003069868 0.006423210 -0.000641902 -0.001094460 0.006209965 0.002047070 -0.000013230 0.010126903 -0.000204340 -0.001371983 0.033584176 0.010414384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -701.488299880531 -701.488384966543 -0.000085086013 -701.488383941525 0.000001025018 -701.488385509210 -0.000001567684 -701.488414766469 -0.000029257259 -701.488414752760 0.000000013709 -701.488414933794 -0.000000181034 -701.488415007968 -0.000000074174 -701.488415023571 -0.000000015603 -701.488415024005 -0.000000000434 -701.488415024050 -0.000000000044 -701.488415024040 0.000000000009 -701.488415024 12 6.982030521850e+02 -3.452276732737e+03 1.145208340088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 402653184 MDV= 291858886 LenX= 291858886 LenY= 291828861 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= 14878 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796023 -18.749654 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0.458819 0.496538 0.499218 0.515712 0.537253 0.556154 0.578588 0.596998 0.604194 0.613215 0.624793 0.637723 0.652177 0.655130 0.672769 0.676112 0.688596 0.714364 0.778078 0.802394 0.803171 0.810115 0.838071 0.847616 0.874526 0.886638 0.913694 0.928384 0.937937 0.946878 0.971552 0.976186 0.991905 1.039021 1.041982 1.057017 1.072709 1.107452 1.127871 1.160143 1.191210 1.207879 1.263216 1.332953 1.344693 1.403156 1.452663 1.518635 1.561824 1.591283 1.734396 22.265582 22.418883 22.485738 22.520630 22.574232 22.582205 22.603759 22.653013 22.727795 22.781581 31.456864 31.507108 31.562309 41.473269 41.558236 29.116360 29.117355 22.045215 22.046583 22.047526 15.956970 15.958065 15.957184 15.959449 15.958259 15.953904 15.954472 15.954769 15.954385 15.953685 2.501294 1.822413 2.845951 1.868596 2.017564 1.561641 1.659827 1.618607 1.669383 1.746335 1.445277 1.493689 1.848296 1.542408 1.558864 1.375044 1.613113 0.965632 1.597251 1.981986 1.451143 1.837999 1.399185 1.416664 1.398262 1.304647 1.579562 1.186595 1.444482 2.086937 1.181551 1.491742 1.599744 2.199560 1.162020 2.413861 1.955599 1.625954 1.698666 1.880819 1.390400 2.015603 1.333881 2.066455 1.571928 1.355334 1.469177 1.020387 1.310589 1.214823 1.865001 1.888005 1.313102 1.889201 1.744678 1.749260 1.740916 1.713061 1.870861 1.330747 1.225912 1.686036 1.343890 1.167837 1.247848 1.708577 1.247336 1.553345 1.790023 1.534071 1.311193 1.254585 1.728225 1.304796 1.716410 1.901480 1.347448 2.004058 2.305893 0.976002 2.072263 2.480892 1.579252 2.237445 1.850973 2.095063 2.907375 1.477986 2.305323 1.497574 2.057325 2.200578 1.566885 2.649830 2.560157 2.927333 2.396852 1.958643 2.391910 2.139593 2.376998 3.370018 2.391331 2.143309 2.202191 2.539259 2.178541 2.630622 2.445718 2.632828 2.625929 2.756157 2.749269 3.118988 2.543515 2.730310 2.714193 2.753802 2.826953 3.081565 2.971213 2.816469 2.787502 2.867403 2.733385 2.501506 2.938635 2.839060 2.767315 2.778398 2.674300 2.911361 2.660807 2.876500 3.237369 3.381673 2.895027 3.847978 3.030533 3.928432 4.792137 5.190242 57.411444 57.399009 57.406477 57.408830 57.405997 57.403847 57.380604 57.390687 57.398664 57.382880 80.072411 80.071259 80.071537 105.853813 105.841339 6.982030521850D+02 PT1235.300S Thu Jul 6 00:11:48 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 O O N N N C C C C C C C C C C H H H H H H H H H H H -0.432593 -0.257183 -0.456879 -0.438106 -0.126486 -0.388203 -0.469940 0.240142 0.486317 -0.448133 -0.322615 0.252753 -0.354788 -0.344099 0.109411 0.228734 0.227892 0.229427 0.227018 0.291200 0.291691 0.231803 0.291039 0.271261 0.276815 0.383526 0.00000 -10.02297 -10.00650 -9.96501 -9.94626 -9.92742 -9.91580 -9.91420 -9.91318 -9.90899 -9.89739 -0.99961 -0.92930 -0.91827 -0.86611 -0.78951 -0.77880 -0.70705 -0.68136 -0.67118 -0.60573 -0.58355 -0.56003 -0.55191 -0.52738 -0.50903 -0.48558 -0.46529 -0.43857 -0.41834 -0.40684 -0.39753 -0.38652 -0.38576 -0.37707 -0.37523 -0.37450 -0.35151 -0.34454 -0.34420 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22.78158 31.45686 31.50711 31.56231 41.47327 41.55824 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79602 -18.74965 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0.01234 0.87567 -0.31390 -0.09568 0.00149 -0.05235 0.66019 0.89044 0.14279 0.00235 -0.34629 -0.07442 0.04546 0.05724 0.23879 -0.01638 -0.09140 -0.02131 0.02262 -0.12795 -0.32643 -0.02604 -0.00880 0.06630 0.00917 -0.00248 0.04903 0.00658 -0.05188 0.01563 0.02119 -0.00874 0.00003 0.00108 -0.01237 -0.00271 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13236 0.85938 0.95233 0.89384 1.08483 1.08585 1.27322 0.30904 0.33004 0.52459 1.13253 0.85917 0.97416 0.85690 1.16085 1.18390 1.03078 0.31215 0.36878 0.38694 1.15909 0.83129 0.81397 0.71205 0.92315 0.95908 1.24180 0.12991 0.19413 0.52586 1.15903 0.83127 0.81552 0.73705 0.96221 0.97847 1.20479 0.11827 0.15410 0.48626 1.15978 0.83037 0.87910 0.76548 0.98075 0.96242 0.96937 0.16921 0.11764 0.32394 1.17436 0.81426 0.73366 0.62073 0.86110 0.80185 0.95473 0.10574 0.08157 0.21785 1.17436 0.81421 0.73741 0.64401 0.77378 0.89270 0.95815 0.08702 0.13068 0.24394 1.17442 0.81440 0.78555 0.15601 0.82166 0.89188 0.82760 0.01432 0.04616 0.17795 1.17443 0.81407 0.76982 0.31560 0.81869 0.95498 0.78460 -0.08447 -0.19910 0.19263 1.17432 0.81412 0.74488 0.55163 0.91705 0.91343 0.80473 0.10166 0.14975 0.27242 1.17433 0.81404 0.75032 0.55956 0.95028 0.91534 0.76750 0.04905 0.10634 0.23757 1.17430 0.81402 0.75158 0.43474 0.88242 0.92299 0.82335 -0.09470 -0.21953 0.24564 1.17441 0.81402 0.75518 0.55690 0.93738 0.93296 0.73328 0.10523 0.11582 0.21792 1.17441 0.81396 0.75334 0.58936 0.92286 0.95392 0.72471 0.01632 0.16448 0.22665 1.17465 0.81386 0.80607 0.23910 0.93095 0.78162 0.72668 0.14140 0.10292 0.18328 0.51621 0.25752 0.51624 0.25729 0.51506 0.25575 0.51503 0.25604 0.49398 0.21547 0.49872 0.20445 0.51545 0.26641 0.50144 0.16637 0.51082 0.22072 0.51177 0.21783 0.47385 0.14656 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 O O N N N C C C C C C C C C C H H H H H H H H H H H -0.445472 -0.266175 -0.490310 -0.446976 -0.158046 -0.365857 -0.456264 0.290043 0.458742 -0.443972 -0.324323 0.265200 -0.343086 -0.340019 0.099476 0.226274 0.226472 0.229188 0.228930 0.290547 0.296838 0.218136 0.332191 0.268469 0.270401 0.379592 0.00000 -2.39144994e+00 -9.00218443e-01 2.35377960e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0785 -2.2881 0.0060 6.4949 -75.5322 -77.1165 -90.9976 15.3386 -0.2555 -0.1121 5.6833 4.0989 -9.7822 15.3386 -0.2555 -0.1121 -121.6983 -27.9782 -2.9038 -5.6107 47.5992 -2.1739 5.5282 2.2098 -0.3127 0.9008 -5001.7473 -635.2416 -106.1330 412.8002 -29.2107 57.5436 3.2259 -23.6244 4.8998 -892.1833 -923.5923 -143.9270 2.6506 -8.2817 -4.4153 0 -701.488415 7.392E-9 6.013E-5 4.2253662,3.0474261,-7.2727923,11.4038932,-0.1899577,-0.0833131 C01 [X(C10H11N3O2)] -2.3914499 -0.9002184 0.0023538 @ -0.000109317 -0.000143075 0.000018869 0.000073016 -0.000112279 0.000028338 -0.000051169 -0.000073494 -0.000035125 0.000017449 -0.000131296 -0.000197977 0.000053857 0.000065653 -0.000024303 0.000006614 -0.000004435 -0.000034973 -0.000042834 0.000030913 0.000044876 0.000000157 0.000041726 0.000124481 0.000028432 0.000095081 0.000087110 -0.000061949 -0.000015909 0.000004037 0.000034874 0.000038371 0.000065420 -0.000066195 -0.000008366 0.000033012 0.000033622 0.000020401 0.000000648 -0.000043215 -0.000024962 -0.000058910 0.000075847 0.000248336 -0.000063573 -0.000025186 -0.000008451 0.000035569 -0.000029769 -0.000006995 -0.000003077 0.000018557 0.000004155 -0.000037037 -0.000009246 0.000001681 0.000002443 0.000005314 -0.000010465 0.000015382 0.000009337 0.000012811 0.000058921 0.000018455 -0.000020228 -0.000023265 -0.000012974 -0.000014167 -0.000072267 0.000011401 -0.000008060 -0.000009088 0.000019814 0.000013942 0.000040476 0.000045106 0.000009112 0.000000014 194.12589999999994 AuxInfo=1/0/N:13,14,10,11,6,7,12,9,15,8,3,5,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26OO1NNN2CCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;;s10s12;s11s12;s1s2s12;s6;s6;s7;s7;s3;s4;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000129159 EM64L-G09RevD.01 6-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.12589999999994 0 1 AuxInfo=1/0/N:13,14,10,11,6,7,12,9,15,8,3,5,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26OO1NNN2CCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;;s10s12;s11s12;s1s2s12;s6;s6;s7;s7;s3;s4;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3299.inp" -scrdir="/scratch/" chk=000129159-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 000129159 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000253 0.000061 0.020782 0.005584 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.002062e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 907.3769055152 172 404 172 54 54 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 26 26 26 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 0 194.12589999999994 AuxInfo=1/0/N:13,14,10,11,6,7,12,9,15,8,3,5,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26OO1NNN2CCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;;s10s12;s11s12;s1s2s12;s6;s6;s7;s7;s3;s4;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.322168 0.000000 8.621485 8.891309 0.000000 6.448396 6.514164 2.396195 0.000000 7.035497 7.832969 2.308650 2.426440 0.000000 9.432062 9.980853 1.477218 3.659669 2.480938 0.000000 8.459035 9.329832 2.360332 3.630054 1.498778 1.580584 0.000000 7.241536 7.640834 1.404393 1.397245 1.319222 2.353093 2.258167 0.000000 5.058745 5.142586 3.750512 1.410354 3.057421 4.879900 4.499177 2.526811 0.000000 4.854044 4.305598 4.798866 2.425194 4.463998 6.081703 5.872531 3.767425 1.426921 0.000000 4.197015 4.901683 4.443869 2.489262 2.948346 5.252543 4.437359 3.050966 1.423948 2.464786 0.000000 2.406157 2.442507 6.565814 4.248422 5.391114 7.579362 6.887501 5.261215 2.839338 2.447956 2.461665 0.000000 3.713918 2.905768 6.112437 3.716349 5.445359 7.319810 6.920868 4.970141 2.453443 1.400873 2.839993 1.421502 0.000000 2.791771 3.715978 5.838335 3.753644 4.296192 6.650675 5.759769 4.452040 2.442229 2.819181 1.405322 1.420081 2.449702 0.000000 1.410146 1.258479 8.040452 5.724206 6.775885 9.027386 8.261066 6.724831 4.315982 3.781896 3.827752 1.477182 2.488918 2.541235 0.000000 10.121412 10.656967 2.146909 4.344650 3.240619 1.106470 2.244650 3.112776 5.577618 6.737105 5.969362 8.271539 7.987123 7.355014 9.715126 0.000000 10.115666 10.649861 2.146525 4.340048 3.235042 1.106556 2.244508 3.108479 5.572197 6.730560 5.965053 8.265401 7.980332 7.350135 9.708707 1.795437 0.000000 8.727692 9.731017 3.130496 4.318157 2.137731 2.235715 1.104832 3.012189 5.079817 6.460974 4.872736 7.306134 7.439148 6.118299 8.628326 2.992852 2.401491 0.000000 8.723626 9.726914 3.125006 4.312141 2.137315 2.235966 1.105034 3.007371 5.074239 6.455966 4.866909 7.301410 7.434394 6.113139 8.624008 2.401860 2.997406 1.783879 0.000000 9.126269 9.152434 1.016905 2.692090 3.271859 2.211394 3.352732 2.170754 4.102025 4.905069 5.038124 6.937083 6.285509 6.388372 8.410800 2.626871 2.637401 4.082307 4.069990 0.000000 7.071857 6.825165 2.520307 1.020602 3.292288 3.962925 4.295426 2.062686 2.065861 2.530612 3.370057 4.747967 3.928147 4.508034 6.190306 4.563548 4.555339 5.007971 5.005290 2.404697 0.000000 5.832404 4.970035 4.795586 2.640531 4.977762 6.199466 6.266385 4.035142 2.190962 1.097977 3.459233 3.442184 2.167291 3.917155 4.655414 6.801478 6.794762 6.905985 6.901029 4.670227 2.296008 0.000000 4.859406 5.872075 4.123847 2.721083 2.192580 4.649773 3.600908 2.739851 2.170140 3.445992 1.092699 3.462381 3.932352 2.190921 4.728585 5.366148 5.363491 3.966606 3.960028 4.891903 3.724982 4.349621 0.000000 4.057216 2.574201 6.974633 4.600745 6.490208 8.251999 7.949782 5.921879 3.452699 2.177161 3.934606 2.171335 1.094786 3.435748 2.669956 8.897755 8.890480 8.481518 8.476961 7.034459 4.632264 2.510285 5.027068 0.000000 2.425330 4.017480 6.542251 4.650556 4.721597 7.176890 6.092506 5.137881 3.435921 3.912804 2.168266 2.171558 3.436489 1.093701 2.759686 7.871457 7.867111 6.342260 6.337537 7.192468 5.483732 5.010780 2.530250 4.330955 0.000000 0.994320 2.367938 9.600569 7.398695 8.029403 10.425344 9.449627 8.225762 5.998747 5.678257 5.185921 3.252040 4.439333 3.780778 1.961471 11.111344 11.105326 9.705405 9.701582 10.084454 7.982597 6.599398 5.851303 4.587193 3.392419 0.000000 C10H11N3O2 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 0 194.12589999999994 AuxInfo=1/0/N:13,14,10,11,6,7,12,9,15,8,3,5,4,1,2/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,7.3,8.3,9.3,10.3,12.2,15.1/rA:26OO1NNN2CCC3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;;s3;s5s6;s3s4s5;s4;s9;s9;;s10s12;s11s12;s1s2s12;s6;s6;s7;s7;s3;s4;s10;s11;s13;s14;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 2.0894225 0.2329041 0.2101090 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= 6328 NPrTT= 32733 LenC2= 5566 LenP2D= 18750. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 5.70D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 166 167 167 167 167 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -701.199781320050 -701.284214301991 -0.084432981940 -701.351176667854 -0.066962365864 -700.875619082538 0.475557585316 -701.447654632935 -0.572035550396 -701.482329391011 -0.034674758077 -701.487919282935 -0.005589891924 -701.488377536335 -0.000458253400 -701.488391813456 -0.000014277120 -701.488395249613 -0.000003436157 -701.488412181418 -0.000016931805 -701.488412193230 -0.000000011812 -701.488412366600 -0.000000173371 -701.488412443097 -0.000000076496 -701.488412451317 -0.000000008220 -701.488412451775 -0.000000000458 -701.488412451907 -0.000000000132 -701.488412451918 -0.000000000012 -701.488412452 18 6.982030651327e+02 -3.452276724239e+03 1.145208341139e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281481. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 7.87D-15 1.23D-09 XBig12= 6.19D+02 1.84D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.87D-15 1.23D-09 XBig12= 1.99D+02 3.73D+00. 78 vectors produced by pass 2 Test12= 7.87D-15 1.23D-09 XBig12= 1.00D+00 1.27D-01. 78 vectors produced by pass 3 Test12= 7.87D-15 1.23D-09 XBig12= 8.90D-04 3.86D-03. 60 vectors produced by pass 4 Test12= 7.87D-15 1.23D-09 XBig12= 1.43D-07 5.00D-05. 9 vectors produced by pass 5 Test12= 7.87D-15 1.23D-09 XBig12= 7.79D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.23D-09 XBig12= 1.25D-15 3.97D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 150.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.391 -0.604 135.922 0.042 0.022 62.366 430.305 0.535 299.810 0.159 0.058 94.588 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1037S Thu Jul 6 00:16:39 2017 -18.79602 -18.74965 -14.05234 -14.02625 -13.97095 -10.02297 -10.00650 -9.96501 -9.94626 -9.92742 -9.91580 -9.91420 -9.91318 -9.90899 -9.89738 -0.99961 -0.92930 -0.91827 -0.86611 -0.78951 -0.77880 -0.70705 -0.68136 -0.67118 -0.60573 -0.58355 -0.56003 -0.55191 -0.52738 -0.50903 -0.48558 -0.46529 -0.43857 -0.41834 -0.40684 -0.39753 -0.38652 -0.38576 -0.37707 -0.37523 -0.37450 -0.35151 -0.34454 -0.34420 -0.32576 -0.32163 -0.30156 -0.26955 -0.25931 -0.23075 -0.22140 -0.21338 -0.19809 -0.17920 -0.07580 -0.03911 0.00079 0.02148 0.03534 0.05086 0.06380 0.08100 0.09601 0.09929 0.10161 0.11652 0.13657 0.14625 0.14927 0.15542 0.16166 0.17474 0.18180 0.19198 0.20386 0.21014 0.22563 0.23703 0.24258 0.24444 0.25233 0.26384 0.27136 0.27784 0.28996 0.29462 0.30797 0.32115 0.32668 0.34160 0.34736 0.35005 0.35057 0.35711 0.35845 0.37824 0.38337 0.38498 0.39293 0.39990 0.41546 0.41995 0.42505 0.43220 0.43608 0.43968 0.45882 0.49654 0.49922 0.51571 0.53725 0.55615 0.57859 0.59700 0.60419 0.61322 0.62479 0.63772 0.65218 0.65513 0.67277 0.67611 0.68859 0.71436 0.77808 0.80239 0.80317 0.81011 0.83807 0.84762 0.87452 0.88664 0.91369 0.92838 0.93794 0.94688 0.97155 0.97619 0.99190 1.03902 1.04198 1.05702 1.07271 1.10745 1.12787 1.16014 1.19121 1.20788 1.26322 1.33295 1.34469 1.40315 1.45266 1.51863 1.56182 1.59128 1.73440 22.26558 22.41888 22.48574 22.52063 22.57423 22.58221 22.60376 22.65301 22.72780 22.78158 31.45686 31.50711 31.56231 41.47327 41.55823 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 O O N N N C C C C C C C C C C H H H H H H H H H H H -0.445475 -0.266175 -0.490311 -0.446978 -0.158051 -0.365863 -0.456268 0.290055 0.458746 -0.443977 -0.324317 0.265198 -0.343072 -0.340032 0.099478 0.226277 0.226474 0.229187 0.228935 0.290547 0.296838 0.218138 0.332187 0.268466 0.270403 0.379593 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N N N C C C C C C C C C C -0.065883 -0.266175 -0.199765 -0.150140 -0.158051 0.086887 0.001854 0.290055 0.458746 -0.225839 0.007870 0.265198 -0.074606 -0.069628 0.099478 0.00000 -2.39752824e+00 8.83800140e-01 -1.01229314e-02 2.52391373e+02 -6.03609194e-01 1.35921702e+02 4.18412628e-02 2.17834999e-02 6.23660274e+01 -169.0780 -3.2322 -0.0008 -0.0006 -0.0005 6.2409 14.9747 43.9971 50.8303 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -169.0682 43.9684 50.7585 83.8941 94.7439 100.7619 127.1954 188.7031 245.6791 258.5071 302.3548 313.4372 417.6850 429.0158 486.9062 490.7055 532.2232 579.8988 590.9192 627.3578 647.1028 688.0929 710.4806 736.5665 759.4797 760.4651 828.0072 835.3576 839.6103 887.5650 900.8823 945.6940 977.2410 995.8402 1017.9936 1018.6442 1032.3339 1074.0091 1084.2769 1122.8838 1152.2363 1174.5228 1194.5611 1211.9899 1217.7449 1272.6881 1276.3719 1306.8130 1316.5786 1322.4696 1378.5446 1428.5650 1442.4022 1479.1074 1501.2824 1508.4592 1539.0154 1592.1895 1614.3663 1635.0155 1639.3480 2975.6549 3004.2258 3020.3339 3056.4594 3111.7218 3157.2479 3160.9141 3176.0259 3534.0801 3554.5151 3608.1522 1.3402 5.9636 5.9259 3.8002 5.6861 2.3492 2.9752 6.6123 3.9638 7.1636 4.0105 5.3247 2.9877 6.0974 6.8080 1.7500 1.5495 1.2348 5.0580 7.0359 7.5530 3.8365 5.7051 5.9070 4.5517 6.4809 1.1806 1.4503 5.8262 1.4463 4.5025 4.3853 1.3566 4.9490 1.3148 2.7988 3.7699 4.4396 1.5966 1.3445 1.5973 1.1194 1.1891 1.0850 1.6413 1.5717 1.9014 1.2966 1.4227 3.3168 3.3200 2.9797 2.8450 1.0978 1.3978 1.8119 3.4418 4.0633 4.4048 6.1733 8.0436 1.0568 1.0599 1.1090 1.1073 1.0897 1.0912 1.0948 1.0961 1.0641 1.0760 1.0802 0.0226 0.0068 0.0090 0.0158 0.0301 0.0141 0.0284 0.1387 0.1410 0.2820 0.2160 0.3082 0.3071 0.6612 0.9510 0.2483 0.2586 0.2447 1.0406 1.6315 1.8634 1.0702 1.6968 1.8882 1.5469 2.2082 0.4769 0.5963 2.4199 0.6713 2.1530 2.3108 0.7633 2.8917 0.8028 1.7111 2.3671 3.0173 1.1060 0.9988 1.2494 0.9099 0.9998 0.9390 1.4340 1.4999 1.8251 1.3046 1.4530 3.4177 3.7173 3.5829 3.4874 1.4151 1.8562 2.4292 4.8031 6.0690 6.7636 9.7232 12.7363 5.5133 5.6361 5.9608 6.0945 6.2164 6.4088 6.4448 6.5145 7.8302 8.0096 8.2856 85.6106 2.1563 5.5732 0.2451 2.9369 7.2926 8.6602 0.2199 5.7804 0.6557 4.3516 1.7176 2.8927 29.0949 6.5318 164.2427 22.5423 86.6994 32.2833 0.6519 7.0037 69.7775 4.4658 0.3707 19.3869 3.3080 0.3503 33.3783 1.0745 45.7592 10.5332 15.4968 0.4732 181.5867 2.6070 116.0667 72.0484 73.0210 0.0961 21.5846 186.8947 1.5244 3.5593 0.2031 16.6000 87.8485 7.2516 17.2857 34.8007 205.2580 31.9294 55.0562 37.9403 7.2283 23.9828 24.4209 830.6381 231.3937 494.1646 123.9749 193.1728 80.3836 106.6269 14.3247 59.0051 18.6954 15.6236 4.9284 4.5309 48.4342 19.4057 22.2063 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.15 -0.02 0.20 0.15 0.02 0.20 0.00 -0.11 -0.11 0.00 0.11 -0.11 0.00 0.01 0.86 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 0.25 0.00 0.00 0.28 0.00 0.00 -0.17 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