Gaussian 09 GINC-KIMIK2024 CBGUSER 000257669 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 228.1685999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,18,11,9,8,10,12,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1;s1;s7;s2s4s8;s1s2;s3s5s8;s9;s9;s13;s14;s15s16;s5s6;s7;s7;s11;s13;s14;s3;s15;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1485.inp" -scrdir="/scratch/" chk=000257669.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000257669 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 11 13 13 14 14 15 15 16 16 17 18 7 8 11 10 11 6 12 24 10 27 28 12 18 18 9 19 20 10 12 13 14 21 15 22 16 23 17 25 17 26 29 30 1.4765 1.4088 1.3982 1.3935 1.36 1.3588 1.4126 1.0189 1.4299 1.0246 1.0234 1.3657 1.4004 1.3663 1.5101 1.1244 1.1154 1.4174 1.4379 1.4022 1.4016 1.081 1.3976 1.0878 1.3976 1.0921 1.3989 1.089 1.3986 1.0893 1.0888 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 8 10 6 6 12 10 10 27 12 3 1 1 1 9 9 19 1 1 10 7 7 13 2 2 4 1 1 2 3 3 5 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 5 5 6 1 1 1 2 3 3 3 4 4 4 5 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 16 16 16 17 17 17 18 18 18 8 11 11 11 12 24 24 27 28 28 18 18 9 19 20 19 20 20 10 12 12 13 14 14 4 8 8 2 21 21 5 8 8 15 22 22 16 23 23 17 25 25 17 26 26 16 29 29 6 30 30 127.1344 125.5105 107.3002 106.182 109.6821 122.0885 128.2293 110.6414 110.5895 107.2473 104.7742 105.1344 110.6946 109.6953 108.8665 110.5728 111.3326 105.538 105.4109 126.1886 128.3934 120.1707 119.7776 120.0514 124.127 110.1418 125.6933 110.9365 123.9254 125.1364 108.1943 122.5824 129.2231 119.8314 120.4272 119.7414 119.8422 120.0078 120.1501 120.1555 119.8753 119.9692 120.1628 119.8061 120.0311 119.9567 120.0109 120.0323 112.214 122.9861 124.7996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 12 24 6 6 24 24 27 27 28 28 18 18 12 12 3 3 1 1 19 19 20 20 1 1 12 12 1 1 10 10 7 7 14 14 7 7 13 13 9 9 22 22 9 9 23 23 13 13 25 25 14 14 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 6 6 12 12 12 12 10 10 10 10 12 12 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 19 20 9 19 20 10 12 10 12 2 21 2 21 4 8 1 21 18 18 5 8 5 8 2 8 2 8 3 8 6 30 5 30 13 14 13 14 13 14 2 4 2 4 3 5 3 5 15 22 15 22 16 23 16 23 17 25 17 25 17 26 17 26 16 29 16 29 15 29 15 29 97.5711 -24.7184 -139.7425 -79.3863 158.3241 43.3001 -179.0223 0.0721 -1.616 177.4784 179.1708 -1.2753 1.7109 -178.7351 -177.8828 -0.012 -1.0492 179.4034 -0.2868 179.7908 0.3256 -179.7929 -179.7581 0.1234 26.1926 -151.3457 -92.4907 89.9709 -0.2159 179.9131 0.0421 -179.7518 0.1539 179.9433 91.4799 -88.6975 -146.7448 33.0778 -29.7601 150.0625 1.0279 178.8576 -178.0396 -0.2099 -164.1027 15.7519 14.7834 -165.362 179.712 -0.2417 -0.1101 179.9362 -179.7655 0.2138 0.0573 -179.9634 0.1021 -179.9775 -179.9439 -0.0234 0.0037 -179.946 -179.9756 0.0747 -0.0412 179.9256 -179.9616 0.0052 -0.0119 -179.9787 179.9377 -0.0291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 165 180 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7986 LenP2D= 26591. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 9.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 165 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00105 0.00495 0.01126 0.01199 0.01485 0.01666 0.01681 0.01796 0.01895 0.01942 0.02059 0.02098 0.02103 0.02107 0.02111 0.02113 0.02115 0.02136 0.03234 0.03819 0.03983 0.04953 0.05848 0.05940 0.06379 0.06954 0.10247 0.13150 0.13866 0.15660 0.15912 0.15953 0.15999 0.16000 0.16002 0.16009 0.16038 0.16197 0.21978 0.22003 0.22408 0.23323 0.23415 0.24113 0.24209 0.24943 0.25006 0.25301 0.25481 0.31011 0.31215 0.32131 0.32765 0.33939 0.34579 0.34901 0.34942 0.35007 0.35077 0.35810 0.36004 0.36698 0.38928 0.39501 0.40076 0.40434 0.41655 0.41837 0.42876 0.43271 0.43845 0.44249 0.44558 0.45062 0.45293 0.45818 0.46100 0.46222 0.47954 0.50135 0.51001 0.54908 0.58761 RFO step: Lambda=-6.79243610D-08. 1 2 0.00077249 0.00000053 0.00000468 0.00000465 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.81773 2.66659 2.61532 2.63478 2.56073 2.63956 2.62050 1.93384 2.67749 1.93576 1.93903 2.59034 2.62504 2.57630 2.88193 2.08336 2.08742 2.67057 2.72367 2.67748 2.68068 2.05440 2.67168 2.07474 2.66838 2.07133 2.67146 2.07071 2.67415 2.07081 2.07078 2.05324 2.22443 2.19608 1.86206 1.83094 1.93906 2.13176 2.20823 1.96772 2.02149 1.96366 1.80732 1.77146 1.97212 1.85951 1.87138 1.93050 1.92627 1.90114 1.83609 2.21204 2.23235 2.10603 2.09811 2.07904 2.14601 1.93202 2.20507 1.96290 2.13936 2.18092 1.89437 2.13168 2.25687 2.10494 2.08905 2.08918 2.10045 2.08076 2.10191 2.09378 2.09391 2.09550 2.09840 2.09143 2.09334 2.08968 2.09638 2.09711 2.01254 2.15270 2.11793 1.81717 -0.30627 -2.33972 -1.28120 2.87855 0.84510 3.14123 -0.07476 -0.03695 3.03025 3.13769 -0.00640 0.03192 -3.11217 -3.14046 -0.01241 -0.01232 3.13184 0.00663 3.05645 -0.00742 3.11202 -3.05231 0.06713 0.32678 -2.79908 -1.97017 1.18715 0.00464 -3.11271 -0.00046 -3.13761 -0.00376 3.13348 1.75378 -1.39019 -2.44648 0.69274 -0.34134 2.79788 0.03116 -3.12454 -3.03487 0.09261 -2.94500 0.16945 0.10557 -3.06317 -3.13356 0.01472 0.01038 -3.12453 3.13095 -0.02290 -0.01298 3.11636 -0.00078 -3.13942 3.13413 -0.00451 0.00602 3.14073 -3.12317 0.01154 -0.00632 3.14127 3.13232 -0.00328 0.00371 3.13931 -3.13099 0.00460 0.00003 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 -0.00004 -0.00001 -0.00005 -0.00001 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00004 -0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00014 -0.00010 -0.00004 0.00006 0.00005 0.00005 -0.00013 -0.00024 -0.00007 -0.00005 0.00000 -0.00003 -0.00003 -0.00006 0.00006 -0.00003 0.00000 -0.00009 -0.00003 0.00005 0.00000 0.00007 0.00001 -0.00004 0.00000 -0.00002 0.00001 0.00004 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00004 0.00002 -0.00046 0.00042 0.00002 0.00037 0.00033 0.00004 -0.00003 -0.00008 -0.00009 0.00023 0.00006 -0.00008 -0.00004 -0.00003 -0.00008 0.00007 0.00007 -0.00004 -0.00003 -0.00011 -0.00001 0.00011 -0.00002 0.00002 0.00000 -0.00005 0.00021 -0.00017 0.00000 -0.00006 0.00006 0.00004 0.00014 -0.00019 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00000 0.00378 0.00381 0.00378 0.00350 0.00354 0.00351 -0.00062 -0.00124 -0.00038 -0.00101 0.00065 0.00052 0.00043 0.00029 0.00032 0.00002 -0.00028 -0.00014 -0.00009 -0.00042 0.00013 -0.00016 0.00050 0.00020 -0.00338 -0.00303 -0.00413 -0.00378 -0.00011 0.00021 0.00006 0.00026 0.00002 -0.00017 0.00601 0.00587 0.00589 0.00575 0.00583 0.00569 0.00023 -0.00008 0.00087 0.00055 0.00099 0.00063 0.00023 -0.00013 -0.00020 -0.00028 -0.00006 -0.00015 0.00017 -0.00015 0.00003 -0.00028 0.00006 -0.00003 0.00015 0.00006 -0.00001 -0.00010 0.00031 0.00022 -0.00003 -0.00001 0.00005 0.00007 0.00001 -0.00002 0.00010 0.00008 0.00002 -0.00006 0.00005 0.00003 -0.00006 -0.00003 -0.00003 0.00006 0.00006 0.00004 0.00001 0.00001 0.00003 0.00000 0.00006 -0.00009 0.00002 0.00002 0.00006 0.00004 -0.00002 0.00000 -0.00006 0.00001 0.00006 0.00001 0.00004 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00000 0.00019 -0.00018 0.00006 -0.00008 -0.00006 -0.00003 0.00001 0.00011 0.00006 -0.00024 -0.00011 0.00010 0.00008 0.00000 -0.00001 0.00004 0.00000 -0.00002 0.00001 -0.00006 0.00003 0.00004 0.00005 -0.00003 -0.00002 0.00002 -0.00012 0.00010 0.00001 0.00006 -0.00006 -0.00002 -0.00016 0.00019 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00389 -0.00386 -0.00386 -0.00357 -0.00354 -0.00354 0.00064 0.00112 0.00037 0.00085 -0.00073 -0.00053 -0.00046 -0.00026 -0.00040 -0.00010 0.00035 0.00014 0.00014 0.00016 -0.00020 0.00003 -0.00025 -0.00002 0.00158 0.00123 0.00168 0.00133 0.00017 -0.00008 -0.00009 -0.00053 -0.00003 0.00041 -0.00674 -0.00659 -0.00668 -0.00652 -0.00658 -0.00643 -0.00017 0.00015 -0.00066 -0.00034 -0.00045 -0.00017 0.00014 0.00042 0.00022 0.00034 0.00007 0.00019 -0.00020 0.00017 -0.00004 0.00032 -0.00007 0.00003 -0.00018 -0.00009 0.00001 0.00012 -0.00035 -0.00025 0.00003 0.00000 -0.00007 -0.00010 -0.00001 0.00003 -0.00011 -0.00008 -0.00001 0.00007 -0.00005 0.00000 -0.00001 0.00001 0.00002 -0.00006 -0.00018 -0.00002 -0.00004 0.00001 -0.00001 -0.00003 0.00001 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00028 0.00023 0.00006 0.00027 0.00024 0.00001 -0.00001 0.00003 -0.00003 -0.00001 -0.00005 0.00002 0.00005 -0.00004 -0.00009 0.00011 0.00007 -0.00006 -0.00001 -0.00017 0.00002 0.00015 0.00003 -0.00002 -0.00001 -0.00003 0.00010 -0.00007 0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00011 -0.00005 -0.00008 -0.00007 0.00000 -0.00003 0.00002 -0.00011 -0.00002 -0.00015 -0.00007 -0.00001 -0.00003 0.00003 -0.00008 -0.00008 0.00007 0.00001 0.00004 -0.00023 -0.00007 -0.00013 0.00026 0.00019 -0.00179 -0.00179 -0.00246 -0.00247 0.00006 0.00013 -0.00004 -0.00028 0.00000 0.00023 -0.00073 -0.00072 -0.00079 -0.00077 -0.00075 -0.00074 0.00006 0.00006 0.00021 0.00021 0.00054 0.00046 0.00037 0.00029 0.00003 0.00006 0.00001 0.00004 -0.00002 0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00004 -0.00002 0.00000 0.00002 -0.00004 -0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 2.81772 2.66666 2.61527 2.63478 2.56072 2.63957 2.62052 1.93378 2.67731 1.93573 1.93900 2.59034 2.62503 2.57627 2.88194 2.08333 2.08741 2.67060 2.72364 2.67749 2.68070 2.05441 2.67169 2.07476 2.66840 2.07135 2.67149 2.07072 2.67417 2.07082 2.07079 2.05324 2.22443 2.19607 1.86205 1.83092 1.93907 2.13148 2.20846 1.96778 2.02175 1.96390 1.80733 1.77144 1.97215 1.85948 1.87137 1.93045 1.92629 1.90119 1.83605 2.21195 2.23246 2.10610 2.09806 2.07903 2.14584 1.93203 2.20523 1.96293 2.13935 2.18090 1.89434 2.13178 2.25681 2.10495 2.08904 2.08918 2.10047 2.08074 2.10191 2.09378 2.09391 2.09549 2.09838 2.09144 2.09335 2.08968 2.09637 2.09712 2.01256 2.15267 2.11794 1.81706 -0.30631 -2.33980 -1.28127 2.87855 0.84506 3.14125 -0.07488 -0.03697 3.03010 3.13762 -0.00641 0.03188 -3.11214 -3.14055 -0.01249 -0.01225 3.13185 0.00667 3.05622 -0.00749 3.11189 -3.05205 0.06732 0.32499 -2.80087 -1.97263 1.18469 0.00470 -3.11258 -0.00050 -3.13789 -0.00376 3.13372 1.75305 -1.39090 -2.44727 0.69197 -0.34210 2.79714 0.03122 -3.12448 -3.03466 0.09282 -2.94446 0.16991 0.10593 -3.06288 -3.13353 0.01477 0.01040 -3.12449 3.13092 -0.02288 -0.01299 3.11639 -0.00079 -3.13942 3.13409 -0.00453 0.00602 3.14075 -3.12322 0.01151 -0.00632 3.14126 3.13231 -0.00330 0.00372 3.13932 -3.13101 0.00460 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000013 0.003552 0.000773 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.318446e-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 R29 R30 R31 R32 1 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 7 8 8 9 9 11 13 13 14 14 15 15 16 16 17 18 7 8 11 10 11 6 12 24 10 27 28 12 18 18 9 19 20 10 12 13 14 21 15 22 16 23 17 25 17 26 29 30 1.4911 1.4111 1.384 1.3943 1.3551 1.3968 1.3867 1.0233 1.4169 1.0244 1.0261 1.3707 1.3891 1.3633 1.5251 1.1025 1.1046 1.4132 1.4413 1.4169 1.4186 1.0871 1.4138 1.0979 1.412 1.0961 1.4137 1.0958 1.4151 1.0958 1.0958 1.0865 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 7 7 8 10 6 6 12 10 10 27 12 3 1 1 1 9 9 19 1 1 10 7 7 13 2 2 4 1 1 2 3 3 5 9 9 15 9 9 16 13 13 17 14 14 17 15 15 16 5 5 6 1 1 1 2 3 3 3 4 4 4 5 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 16 16 16 17 17 17 18 18 18 8 11 11 11 12 24 24 27 28 28 18 18 9 19 20 19 20 20 10 12 12 13 14 14 4 8 8 2 21 21 5 8 8 15 22 22 16 23 23 17 25 25 17 26 26 16 29 29 6 30 30 127.4502 125.8259 106.6879 104.9049 111.0999 122.1406 126.5221 112.7422 115.8226 112.5094 103.5516 101.497 112.9944 106.5423 107.2223 110.6097 110.3674 108.9273 105.2 126.7405 127.904 120.6665 120.2129 119.1205 122.9572 110.6963 126.3414 112.466 122.5765 124.9574 108.5396 122.1365 129.3094 120.6043 119.6936 119.7011 120.3471 119.2189 120.4303 119.9646 119.9721 120.063 120.2293 119.8301 119.9394 119.7299 120.1139 120.1553 115.3102 123.3407 121.3486 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 8 8 8 11 11 11 7 7 11 11 7 7 8 8 11 11 10 10 12 24 6 6 24 24 27 27 28 28 18 18 12 12 3 3 1 1 19 19 20 20 1 1 12 12 1 1 10 10 7 7 14 14 7 7 13 13 9 9 22 22 9 9 23 23 13 13 25 25 14 14 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 11 11 11 11 10 10 11 11 6 6 12 12 12 12 10 10 10 10 12 12 18 18 18 18 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 19 20 9 19 20 10 12 10 12 2 21 2 21 4 8 1 21 18 18 5 8 5 8 2 8 2 8 3 8 6 30 5 30 13 14 13 14 13 14 2 4 2 4 3 5 3 5 15 22 15 22 16 23 16 23 17 25 17 25 17 26 17 26 16 29 16 29 15 29 15 104.1161 -17.5478 -134.0561 -73.4074 164.9286 48.4204 179.979 -4.2835 -2.117 173.6205 179.7764 -0.3665 1.8287 -178.3142 -179.9352 -0.7111 -0.7057 179.4412 0.3796 175.1218 -0.4252 178.3056 -174.8844 3.8464 18.7231 -160.3757 -112.8824 68.0187 0.2659 -178.345 -0.0264 -179.7717 -0.2155 179.5353 100.4841 -79.6519 -140.1729 39.6911 -19.5575 160.3065 1.7855 -179.0228 -173.8854 5.3063 -168.7359 9.7088 6.0486 -175.5067 -179.5396 0.8431 0.595 -179.0223 179.39 -1.3118 -0.7439 178.5542 -0.0448 -179.8757 179.5725 -0.2584 0.3449 179.9508 -178.9447 0.6612 -0.3621 179.9815 179.4687 -0.1878 0.2128 179.8691 -179.3926 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:17,15,16,13,14,7,18,11,9,8,10,12,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1;s1;s7;s2s4s8;s1s2;s3s5s8;s9;s9;s13;s14;s15s16;s5s6;s7;s7;s11;s13;s14;s3;s15;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.272352 0.000000 3.807331 4.434901 0.000000 3.639174 2.494494 3.015206 0.000000 3.148646 4.824318 2.250582 4.491591 0.000000 4.794420 5.731820 1.358752 4.334262 2.296695 0.000000 1.476483 3.691664 4.534454 5.037814 3.126588 5.206549 0.000000 1.408804 2.304652 2.500061 2.533574 2.532981 3.632924 2.583826 0.000000 2.456859 4.392127 5.122205 5.761057 3.838844 5.724692 1.510076 3.443559 0.000000 2.248379 1.393528 3.094067 1.429933 3.840780 4.416110 3.692504 1.417449 4.467794 0.000000 1.398172 1.360040 4.728808 3.581451 4.480918 5.884431 2.555990 2.260782 3.265541 2.201818 0.000000 2.538560 3.703313 1.412560 3.144928 1.365687 2.265919 3.149163 1.437868 3.895586 2.570639 3.656768 0.000000 3.309453 4.826010 6.381852 6.591813 5.225639 7.073399 2.524832 4.487540 1.402185 5.253734 3.612363 5.174138 0.000000 3.279200 5.159645 4.800432 6.019922 3.576458 5.175234 2.519385 3.799595 1.401650 4.924941 4.264075 3.807062 2.428821 0.000000 4.533326 5.881992 7.208628 7.531507 6.153618 7.824992 3.807713 5.563594 2.422632 6.284921 4.788575 6.134305 1.397610 2.799340 0.000000 4.511022 6.157326 5.858661 7.037133 4.836348 6.167744 3.804127 5.026300 2.422324 6.012940 5.295712 5.038073 2.799314 1.397637 2.422114 0.000000 5.025987 6.474357 6.984587 7.731343 5.994172 7.433762 4.307910 5.790611 2.797847 6.617406 5.516826 6.079000 2.423704 2.423571 1.398854 1.398571 0.000000 4.461758 5.892646 2.163904 5.022928 1.400407 1.366332 4.501959 3.608135 5.048831 4.727747 5.737535 2.191270 6.446810 4.502960 7.234761 5.578082 6.866183 0.000000 2.136198 4.382381 4.169692 5.266342 2.338595 4.590834 1.124418 2.746631 2.176685 4.065675 3.430927 2.796771 3.394641 2.684911 4.553054 4.053244 4.816426 3.683579 0.000000 2.118772 4.034428 5.476699 5.692165 4.001525 6.152579 1.115400 3.377598 2.179428 4.301532 2.771213 4.070444 2.688773 3.401833 4.061551 4.563820 4.827560 5.390968 1.783357 0.000000 2.193309 2.170395 5.778661 4.583374 5.338477 6.896550 2.875423 3.299215 3.394477 3.249349 1.081018 4.649663 3.325765 4.591519 4.488248 5.489421 5.448368 6.652300 3.897969 2.749034 0.000000 3.401066 4.677009 6.892891 6.736525 5.755017 7.680916 2.736811 4.735409 2.166633 5.343732 3.388412 5.621313 1.087775 3.417110 2.155215 3.887075 3.407224 7.065508 3.726928 2.491201 2.810482 0.000000 3.342837 5.268145 4.001151 5.700252 2.693368 4.194366 2.722354 3.498296 2.165253 4.748861 4.535727 3.116694 3.418400 1.092076 3.891416 2.163161 3.413834 3.466229 2.485464 3.727383 5.068523 4.320255 0.000000 4.230666 4.332614 1.018900 2.448392 3.240230 2.086927 5.183019 2.847224 5.728975 2.962037 4.900199 2.194250 6.889105 5.454330 7.679133 6.426532 7.477358 3.139239 4.977424 6.105685 5.971521 7.358573 4.753786 0.000000 5.348094 6.476107 8.212794 8.302373 7.201376 8.880641 4.680780 6.451132 3.409558 7.047631 5.386803 7.132124 2.157633 3.888308 1.088969 3.408867 2.159754 8.309744 5.498249 4.759626 4.901083 2.479670 4.980385 8.635407 0.000000 5.313903 6.915829 6.004965 7.490371 5.108795 6.132219 4.675205 5.611382 3.409058 6.611344 6.173271 5.391830 3.888661 2.157231 3.409685 1.089348 2.160473 5.593133 4.751250 5.509745 6.464225 4.976420 2.487629 6.567223 4.309004 0.000000 4.238980 2.623938 3.902589 1.024599 5.430765 5.217411 5.684459 3.322103 6.277615 2.031617 3.886235 4.068644 6.949700 6.570987 7.805538 7.470498 8.043277 5.965078 6.053797 6.299355 4.771867 7.047038 6.363882 3.218179 8.489236 7.934171 0.000000 4.113133 2.992993 3.330796 1.023427 4.751557 4.534904 5.477920 3.014940 6.395153 2.030123 4.068248 3.502628 7.264807 6.722114 8.300481 7.830630 8.554907 5.220975 5.601560 6.024255 5.044746 7.331972 6.338717 2.809124 9.075302 8.298496 1.648945 0.000000 6.080521 7.412946 7.860638 8.622516 6.957717 8.260986 5.396722 6.796760 3.886659 7.569196 6.508431 7.047034 3.409825 3.409839 2.160069 2.160043 1.088813 7.733273 5.883393 5.895632 6.401777 4.304841 4.312464 8.314223 2.487417 2.488696 8.874826 9.485810 0.000000 5.328823 6.910495 3.210146 6.095849 2.186128 2.173106 5.138464 4.611151 5.612477 5.783493 6.658956 3.228796 7.008448 4.960656 7.730451 5.942928 7.272443 1.081292 4.193565 5.962251 7.518189 7.667225 3.891321 4.148238 8.813101 5.846685 7.042435 6.253322 8.089810 0.000000 0.6234580 0.3160875 0.2383079 -13.99694 -9.98796 -9.96459 -9.96213 -9.95640 -9.95090 -9.94797 -9.91817 -9.90932 -9.90854 -9.90752 -9.90669 -9.90406 -0.99776 -0.94886 -0.85286 -0.82851 -0.81058 -0.78776 -0.76728 -0.71337 -0.68544 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1.096103 3.923052 2.182465 3.446660 3.614174 2.565463 3.776717 4.859420 4.342435 0.000000 4.186842 4.242923 1.023343 2.356162 3.225975 2.125827 5.184613 2.791762 5.902866 2.868401 4.812187 2.158535 7.172359 5.649400 8.059391 6.735126 7.868694 3.120837 4.897069 6.030468 5.891615 7.629592 4.846253 0.000000 5.532034 6.752575 8.586677 8.678440 7.300925 9.232247 4.734385 6.726958 3.449559 7.365301 5.586164 7.398967 2.178854 3.922836 1.095771 3.440779 2.179728 8.468530 5.508191 4.759200 4.996887 2.505207 5.018758 9.059921 0.000000 5.324062 6.833277 6.320852 7.574664 5.218328 6.483597 4.727038 5.710313 3.446637 6.636643 6.063327 5.582200 3.917404 2.175803 3.439763 1.095827 2.179726 5.809456 4.833975 5.572351 6.264535 5.015254 2.512339 6.877694 4.346984 0.000000 4.260970 2.603767 3.913076 1.024359 5.470650 5.254316 5.730778 3.352379 6.452657 2.044257 3.874223 4.100075 7.295485 6.674444 8.213899 7.662912 8.379127 5.968056 6.020462 6.274057 4.764410 7.451681 6.333220 3.184692 8.983192 8.074243 0.000000 4.112553 3.152558 3.001836 1.026093 4.608890 4.252645 5.457542 2.942572 6.466299 2.080125 4.153346 3.319280 7.497764 6.703671 8.572063 7.882453 8.743387 4.978156 5.468934 5.972352 5.166241 7.638051 6.185946 2.391933 9.426921 8.291353 1.704982 0.000000 6.192103 7.515436 8.265934 8.899955 7.079283 8.662952 5.462040 7.017593 3.937019 7.771769 6.547818 7.313714 3.442022 3.444097 2.180304 2.182029 1.095807 7.946538 5.941736 5.941057 6.321208 4.346583 4.352794 8.755654 2.512398 2.512487 9.248474 9.701011 0.000000 5.339577 6.907344 3.185187 6.082398 2.183861 2.140194 5.172518 4.606118 5.682630 5.768857 6.644897 3.216104 7.072663 5.090295 7.833179 6.099745 7.414639 1.086526 4.216192 5.995383 7.504164 7.702560 4.051109 4.131248 8.909154 6.039634 7.049558 6.024579 8.248239 0.000000 0.6481764 0.2955497 0.2273742 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= 199 199 199 199 199 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 8778 NPrTT= 45564 LenC2= 7944 LenP2D= 26421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.723958455596 -791.747914120479 -0.023955664883 -791.879007139981 -0.131093019503 -791.904567912980 -0.025560772998 -791.927351835283 -0.022783922303 -791.929041664314 -0.001689829031 -791.929184508715 -0.000142844401 -791.929197170063 -0.000012661348 -791.929131064226 0.000066105837 -791.929129385182 0.000001679044 -791.929131841865 -0.000002456683 -791.929131813251 0.000000028613 -791.929131902814 -0.000000089563 -791.929131906221 -0.000000003407 -791.929131906433 -0.000000000212 -791.929131906457 -0.000000000024 -791.929131906438 0.000000000019 -791.929131906 17 7.884705467335e+02 -4.318775358674e+03 1.500682590241e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.74831312e-01 -5.35767178e-01 -6.63008898e-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 28 29 30 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.006417808 -0.008114578 -0.002629397 0.003647821 -0.003442250 0.000937175 0.018637176 -0.013431005 -0.016932086 0.001706666 -0.004961922 -0.004175281 0.000663933 0.003174192 -0.001450193 -0.009931798 0.032743230 -0.001478743 -0.001604367 0.008021964 -0.017955828 -0.000009741 -0.009167595 0.001643853 -0.004947790 -0.001774781 -0.009690624 0.011076189 0.004802455 -0.001601599 -0.016038876 0.013562631 0.003690371 -0.008452068 0.007862395 0.006937145 0.000938195 -0.002868869 -0.001091672 -0.005411016 0.006979133 0.000731333 0.008218684 -0.007592326 0.001637587 -0.000344199 0.009073866 0.005423303 0.008532450 0.002392366 0.006019253 0.000608576 -0.025957270 0.009978238 0.000330674 -0.010617958 0.010172693 -0.001641821 -0.000105632 0.007462715 0.003352506 -0.001552045 -0.001761639 -0.000457711 -0.005131350 -0.003828535 -0.001925263 0.001004426 -0.001740512 -0.001122570 -0.004699026 0.001130316 0.003790977 -0.002827640 0.000564816 0.000381689 0.003901362 0.002027462 0.002763366 -0.000653458 0.005800172 -0.008155893 0.004611933 -0.003259944 0.003897976 0.001130724 0.002564845 -0.002085955 0.003637029 0.000874776 0.032743230 0.007726455 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -791.936955663631 -791.937036541431 -0.000080877800 -791.937028945266 0.000007596165 -791.937038560705 -0.000009615438 -791.937034364620 0.000004196084 -791.937034348637 0.000000015983 -791.937034733671 -0.000000385034 -791.937034830074 -0.000000096403 -791.937034856866 -0.000000026792 -791.937034857213 -0.000000000347 -791.937034857203 0.000000000010 -791.937034857218 -0.000000000015 -791.937034857 12 7.882405109575e+02 -4.299478384928e+03 1.491132768351e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077871. IVT= 145906 IEndB= 145906 NGot= 939524096 MDV= 720753686 LenX= 720753686 LenY= 720711629 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= 20910 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.075741 -14.070423 -14.035903 -14.018241 -14.004263 -13.997231 -9.989426 -9.968957 -9.961408 -9.954977 -9.949624 -9.948924 -9.923021 -9.913885 -9.912960 -9.912184 -9.911103 -9.908125 -0.992169 -0.951566 -0.854255 -0.824584 -0.811070 -0.782636 -0.772734 -0.712231 -0.685640 -0.679785 -0.638776 -0.595227 -0.578389 -0.558071 -0.549375 -0.545752 -0.532289 -0.504458 -0.476071 -0.466946 -0.459777 -0.438334 -0.429207 -0.416597 -0.413710 -0.410936 -0.401669 -0.393668 -0.384836 -0.378801 -0.365473 -0.354906 -0.327418 -0.314323 -0.304888 -0.278545 -0.275136 -0.272173 -0.264872 -0.235767 -0.231972 -0.230709 -0.227813 -0.224367 -0.186002 -0.066691 -0.047063 -0.044340 -0.019986 -0.002845 0.042463 0.052815 0.078476 0.083775 0.092960 0.097346 0.099181 0.108673 0.117324 0.123255 0.124239 0.128013 0.134449 0.137977 0.141388 0.151940 0.158235 0.171077 0.187958 0.189159 0.201243 0.210958 0.219547 0.223758 0.240534 0.246115 0.260298 0.264695 0.272702 0.278540 0.282675 0.288240 0.296780 0.299186 0.303140 0.318253 0.323644 0.334699 0.336882 0.343448 0.351713 0.354132 0.360635 0.364704 0.371688 0.382203 0.391474 0.393008 0.401982 0.406391 0.411651 0.420675 0.431143 0.437252 0.440726 0.451526 0.455446 0.466725 0.477002 0.480781 0.489804 0.491665 0.498889 0.505887 0.516231 0.531633 0.558346 0.567973 0.588795 0.597123 0.605004 0.617634 0.621172 0.633544 0.638948 0.647914 0.659786 0.667110 0.679403 0.687407 0.705555 0.718826 0.746499 0.792224 0.809180 0.834862 0.841115 0.862782 0.876745 0.895416 0.906531 0.919833 0.924566 0.942151 0.955326 0.972256 0.982221 1.005973 1.041614 1.063028 1.094109 1.112164 1.121442 1.126199 1.156175 1.180952 1.192473 1.204255 1.269879 1.283902 1.313624 1.369260 1.376393 1.437432 1.456572 1.500232 1.547102 1.596446 22.296452 22.342473 22.475717 22.478046 22.531556 22.549523 22.602838 22.619970 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0.59511 -1.13142 0.70497 -0.60017 -0.11054 0.06872 -0.12496 0.12634 0.46189 0.00601 0.40634 0.45013 -0.25387 0.09579 0.09322 0.15805 0.33752 -0.24467 -0.65956 -0.29061 0.32562 0.40618 -0.47575 0.55085 0.25388 0.07276 -0.03717 -0.63270 0.20747 0.19650 0.04267 -0.41837 -0.46881 -1.56113 0.59624 -0.67016 0.31654 0.49287 0.53419 -1.49385 -0.13262 0.08074 -0.49385 0.23457 0.67835 0.34144 1.42348 -0.36842 1.10260 -0.87069 -2.51459 -0.20725 1.00271 -0.99029 0.12486 1.24749 -0.45057 -0.88114 -0.73841 -0.43321 0.06638 -0.28887 -1.52230 0.74886 -0.05967 -0.11159 0.02247 0.02169 -0.01813 -0.00610 0.00779 -0.02848 -0.00666 -0.00602 -0.02637 -0.00263 -0.04094 -0.03066 0.03107 0.02255 -0.08732 0.02936 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15925 0.83092 0.83322 0.72124 0.99790 0.99907 1.07209 0.15666 0.08911 0.29972 1.15983 0.83028 0.88964 0.75992 0.91438 1.05614 0.93644 0.02477 0.25279 0.26791 1.15926 0.83096 0.83991 0.74957 1.05975 0.94100 1.07377 0.29726 0.14275 0.34202 1.15920 0.83121 0.82652 0.76652 0.93146 1.16533 1.01671 0.17838 0.48956 0.28953 1.15982 0.83025 0.88608 0.78295 1.04088 0.89328 0.97557 0.31949 -0.02560 0.30600 1.16014 0.83000 0.91612 0.81485 1.02664 0.83781 0.93869 0.24650 0.04415 0.20717 1.17425 0.81413 0.72655 0.76815 0.83759 0.95705 0.86642 0.08924 0.24146 0.13559 1.17416 0.81415 0.74801 0.30278 0.82541 0.90171 0.91521 -0.03694 -0.01962 0.13434 1.17440 0.81402 0.75707 0.37303 0.88092 0.88059 0.82106 -0.12678 -0.12281 0.05133 1.17431 0.81417 0.75970 0.34438 0.84891 0.86704 0.85564 0.05069 0.10891 0.18928 1.17436 0.81425 0.77684 0.42772 0.91585 0.83927 0.82893 0.12596 0.11818 0.18588 1.17435 0.81400 0.77350 0.29567 0.82132 0.91865 0.83532 0.10405 -0.05576 0.13295 1.17440 0.81406 0.75264 0.55356 0.89807 0.88207 0.82951 0.06644 0.21614 0.22451 1.17440 0.81402 0.75420 0.56403 0.91773 0.87976 0.81235 0.15783 0.14456 0.14568 1.17442 0.81416 0.75607 0.51976 0.90923 0.87886 0.81532 0.13027 0.09409 0.13316 1.17442 0.81414 0.75633 0.52300 0.89139 0.88946 0.82190 -0.00749 0.16336 0.19592 1.17443 0.81417 0.75638 0.53350 0.90955 0.86910 0.82133 0.11991 0.05247 0.18404 1.17443 0.81417 0.78754 0.45511 0.81219 0.92963 0.83679 0.17010 0.15513 0.19096 0.50261 0.20307 0.51327 0.25239 0.51179 0.22763 0.51624 0.25747 0.51274 0.22334 0.47621 0.16058 0.51591 0.25698 0.51563 0.25632 0.49119 0.18695 0.49420 0.19930 0.51568 0.25373 0.51204 0.22055 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.159191 -0.092081 -0.436263 -0.654420 -0.168709 -0.022060 -0.610445 0.240788 0.497172 -0.013028 -0.207249 0.185960 -0.411411 -0.364565 -0.225330 -0.222430 -0.234878 -0.326038 0.294323 0.234337 0.260582 0.226291 0.263923 0.363206 0.227115 0.228052 0.321855 0.306498 0.230589 0.267406 0.00000 2.57475807e-01 -5.78732695e-01 -9.77974779e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6544 -1.4710 -0.2486 1.6291 -89.3140 -110.3190 -104.2199 5.0206 -1.6580 4.4705 11.9703 -9.0347 -2.9356 5.0206 -1.6580 4.4705 -6.3749 12.8756 -3.6091 41.3757 -64.3179 34.1292 -4.3140 -5.5943 -18.5467 25.6751 -3734.8534 -1849.0251 -483.6020 305.4821 40.9506 112.7635 50.6654 -0.8992 68.4192 -1054.7790 -751.7808 -363.1095 16.7860 29.8833 63.2384 0 -791.9370349 8.585E-9 1.559E-5 8.8995989,-6.717067,-2.1825319,3.7326996,-1.2326628,3.3237346 C01 [X(C12H12N6)] 0.2574758 -0.5787327 -0.0977975 @ 0.000010235 -0.000012015 0.000029446 -0.000006658 -0.000005243 0.000018146 -0.000024510 0.000036921 0.000017941 -0.000028595 0.000015008 0.000023501 0.000023823 -0.000020045 0.000006675 0.000008847 0.000013988 0.000001993 0.000015591 0.000005201 -0.000025668 -0.000020151 -0.000021696 -0.000002791 0.000011098 -0.000000469 0.000010175 -0.000011949 0.000002066 -0.000026920 0.000020996 -0.000017526 -0.000006238 0.000025950 0.000013420 -0.000006304 -0.000011079 0.000011485 0.000014202 0.000024572 -0.000006659 0.000010522 -0.000018907 0.000016240 0.000017234 -0.000001110 -0.000028640 -0.000020366 -0.000012378 -0.000014989 -0.000015641 -0.000014674 0.000026776 -0.000022882 -0.000008310 0.000015575 -0.000005785 0.000002449 -0.000010562 -0.000006076 -0.000007422 0.000011339 0.000009513 0.000001472 0.000008755 0.000010502 0.000020756 0.000003428 -0.000010079 -0.000001788 -0.000038474 0.000003455 -0.000011651 0.000002787 -0.000001680 0.000000966 -0.000012604 -0.000006082 -0.000002705 0.000015335 -0.000025618 0.000022452 0.000000138 0.000012851 -0.000011143 -0.000006886 -0.000006296 0.000003827 -0.000002655 0.000002271 228.1685999999999 AuxInfo=1/0/N:17,15,16,13,14,7,18,11,9,8,10,12,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1;s1;s7;s2s4s8;s1s2;s3s5s8;s9;s9;s13;s14;s15s16;s5s6;s7;s7;s11;s13;s14;s3;s15;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000257669 EM64L-G09RevD.01 22-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C12H12N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,18,11,9,8,10,12,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1;s1;s7;s2s4s8;s1s2;s3s5s8;s9;s9;s13;s14;s15s16;s5s6;s7;s7;s11;s13;s14;s3;s15;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2509.inp" -scrdir="/scratch/" chk=000257669-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000257669 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000099 0.000037 0.103675 0.031433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.765669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1228.1679981834 204 480 204 63 63 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:17,15,16,13,14,7,18,11,9,8,10,12,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1;s1;s7;s2s4s8;s1s2;s3s5s8;s9;s9;s13;s14;s15s16;s5s6;s7;s7;s11;s13;s14;s3;s15;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.277039 0.000000 3.794844 4.397345 0.000000 3.625436 2.469993 2.978684 0.000000 3.160008 4.842273 2.238454 4.506252 0.000000 4.837481 5.746786 1.396793 4.340724 2.325412 0.000000 1.491077 3.708860 4.556826 5.043066 3.142676 5.280547 0.000000 1.411098 2.309515 2.475204 2.525432 2.541551 3.663713 2.602564 0.000000 2.515095 4.442104 5.300262 5.875164 3.889146 5.924136 1.525052 3.558822 0.000000 2.243670 1.394265 3.050099 1.416867 3.850345 4.424967 3.703618 1.413208 4.560926 0.000000 1.383969 1.355079 4.682462 3.544002 4.475748 5.893096 2.560163 2.242356 3.274495 2.179943 0.000000 2.549857 3.706237 1.386708 3.140061 1.370746 2.295337 3.181284 1.441301 4.032496 2.564597 3.642439 0.000000 3.462372 5.033656 6.641626 6.850099 5.291862 7.327977 2.556845 4.699184 1.416863 5.486084 3.771535 5.372327 0.000000 3.277556 5.097980 5.014219 6.072356 3.654879 5.424836 2.552519 3.872772 1.418554 4.938936 4.168907 3.952535 2.444590 0.000000 4.685976 6.083132 7.553339 7.839334 6.249705 8.157607 3.858497 5.805057 2.458849 6.541761 4.923179 6.381109 1.413792 2.827086 0.000000 4.546999 6.132225 6.166588 7.165030 4.936992 6.497734 3.852268 5.154382 2.455649 6.085618 5.229917 5.237520 2.821595 1.412047 2.446453 0.000000 5.130214 6.568334 7.349865 7.978912 6.104684 7.798743 4.366238 5.996241 2.841212 6.802200 5.550963 6.326072 2.448223 2.451205 1.413677 1.415100 0.000000 4.455800 5.873059 2.137470 5.000770 1.389112 1.363319 4.521652 3.589792 5.137111 4.699933 5.704610 2.168163 6.552117 4.647116 7.391054 5.766156 7.057494 0.000000 2.091610 4.347097 4.110164 5.198380 2.317515 4.600141 1.102466 2.684380 2.173674 4.006069 3.391861 2.751791 3.380687 2.742567 4.570271 4.117520 4.866195 3.670743 0.000000 2.102094 4.027173 5.431156 5.634448 4.007838 6.176593 1.104612 3.342732 2.172223 4.264612 2.776390 4.053237 2.665972 3.442001 4.068748 4.612290 4.865227 5.390809 1.796004 0.000000 2.171968 2.169393 5.737872 4.553922 5.328527 6.908556 2.857133 3.283303 3.325603 3.235710 1.087142 4.636616 3.393995 4.424468 4.512014 5.327261 5.366678 6.619425 3.862912 2.762347 0.000000 3.600116 4.996395 7.131529 7.044865 5.809457 7.907674 2.761914 4.970650 2.180378 5.638821 3.672591 5.811998 1.097905 3.440486 2.177696 3.919463 3.441136 7.143890 3.686764 2.430794 3.053296 0.000000 3.272145 5.109309 4.136818 5.635067 2.768285 4.399459 2.745038 3.475823 2.175260 4.651505 4.366663 3.194859 3.435226 1.096103 3.923052 2.182465 3.446660 3.614175 2.565463 3.776717 4.859421 4.342435 0.000000 4.186842 4.242923 1.023343 2.356162 3.225975 2.125826 5.184613 2.791761 5.902866 2.868401 4.812187 2.158535 7.172359 5.649400 8.059391 6.735127 7.868694 3.120837 4.897069 6.030467 5.891616 7.629592 4.846253 0.000000 5.532034 6.752575 8.586678 8.678441 7.300925 9.232248 4.734385 6.726958 3.449559 7.365301 5.586164 7.398967 2.178855 3.922836 1.095771 3.440779 2.179728 8.468530 5.508191 4.759200 4.996887 2.505207 5.018758 9.059921 0.000000 5.324062 6.833277 6.320852 7.574664 5.218327 6.483597 4.727038 5.710313 3.446637 6.636644 6.063327 5.582200 3.917404 2.175802 3.439763 1.095827 2.179726 5.809456 4.833974 5.572350 6.264535 5.015254 2.512338 6.877694 4.346984 0.000000 4.260969 2.603767 3.913075 1.024358 5.470650 5.254316 5.730778 3.352378 6.452656 2.044256 3.874223 4.100075 7.295484 6.674443 8.213899 7.662912 8.379126 5.968056 6.020462 6.274056 4.764410 7.451681 6.333220 3.184693 8.983192 8.074243 0.000000 4.112553 3.152559 3.001835 1.026093 4.608889 4.252645 5.457543 2.942572 6.466300 2.080125 4.153346 3.319280 7.497764 6.703671 8.572063 7.882454 8.743387 4.978156 5.468935 5.972352 5.166242 7.638051 6.185946 2.391933 9.426921 8.291353 1.704983 0.000000 6.192103 7.515437 8.265934 8.899955 7.079283 8.662952 5.462040 7.017593 3.937018 7.771769 6.547818 7.313714 3.442022 3.444097 2.180304 2.182029 1.095807 7.946539 5.941736 5.941056 6.321208 4.346583 4.352794 8.755654 2.512397 2.512487 9.248474 9.701011 0.000000 5.339577 6.907344 3.185188 6.082399 2.183861 2.140195 5.172517 4.606117 5.682629 5.768858 6.644897 3.216104 7.072662 5.090294 7.833179 6.099744 7.414639 1.086526 4.216192 5.995383 7.504164 7.702560 4.051108 4.131248 8.909154 6.039633 7.049557 6.024579 8.248238 0.000000 C12H12N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:17,15,16,13,14,7,18,11,9,8,10,12,4,5,2,6,3,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.2,16.2/rA:30NN2NNN2N2CC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3;s1;s1;s7;s2s4s8;s1s2;s3s5s8;s9;s9;s13;s14;s15s16;s5s6;s7;s7;s11;s13;s14;s3;s15;s16;s4;s4;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6481763 0.2955497 0.2273742 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= 8778 NPrTT= 45564 LenC2= 7944 LenP2D= 26421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 1.03D-03 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 199 199 200 200 200 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -791.739244624137 -791.757184692896 -0.017940068759 -791.885594764289 -0.128410071393 -791.910454444537 -0.024859680248 -791.934729732016 -0.024275287478 -791.936789321947 -0.002059589931 -791.936949199167 -0.000159877221 -791.936963642334 -0.000014443167 -791.936968293780 -0.000004651446 -791.937068959866 -0.000100666085 -791.937069197647 -0.000000237781 -791.937069292134 -0.000000094486 -791.937069506942 -0.000000214808 -791.937069539814 -0.000000032873 -791.937069540428 -0.000000000614 -791.937069540503 -0.000000000075 -791.937069540511 -0.000000000008 -791.937069541 17 7.882402861846e+02 -4.299477810826e+03 1.491132456917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078207. IVT= 146242 IEndB= 146242 NGot= 939524096 MDV= 720753350 LenX= 720753350 LenY= 720711293 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= 20910 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222940951. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 9.55D-15 1.08D-09 XBig12= 4.50D+02 1.47D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 9.55D-15 1.08D-09 XBig12= 1.18D+02 1.64D+00. 90 vectors produced by pass 2 Test12= 9.55D-15 1.08D-09 XBig12= 6.84D-01 6.79D-02. 90 vectors produced by pass 3 Test12= 9.55D-15 1.08D-09 XBig12= 6.45D-04 1.81D-03. 73 vectors produced by pass 4 Test12= 9.55D-15 1.08D-09 XBig12= 1.22D-07 3.80D-05. 12 vectors produced by pass 5 Test12= 9.55D-15 1.08D-09 XBig12= 1.81D-11 2.88D-07. 3 vectors produced by pass 6 Test12= 9.55D-15 1.08D-09 XBig12= 2.63D-15 3.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 448 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.822 18.124 187.734 7.477 4.972 110.460 350.802 56.229 394.354 32.161 11.874 216.553 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2002.100S 2018-02-22T22:14:36.000+01:00 -14.07574 -14.07043 -14.03590 -14.01824 -14.00426 -13.99723 -9.98942 -9.96896 -9.96140 -9.95498 -9.94963 -9.94893 -9.92304 -9.91389 -9.91297 -9.91220 -9.91111 -9.90814 -0.99217 -0.95157 -0.85426 -0.82458 -0.81107 -0.78264 -0.77273 -0.71223 -0.68564 -0.67979 -0.63878 -0.59523 -0.57839 -0.55807 -0.54938 -0.54575 -0.53229 -0.50446 -0.47607 -0.46694 -0.45978 -0.43833 -0.42921 -0.41660 -0.41371 -0.41094 -0.40167 -0.39367 -0.38484 -0.37881 -0.36547 -0.35491 -0.32743 -0.31433 -0.30489 -0.27855 -0.27513 -0.27217 -0.26487 -0.23577 -0.23198 -0.23071 -0.22781 -0.22437 -0.18600 -0.06669 -0.04706 -0.04435 -0.01999 -0.00284 0.04247 0.05281 0.07847 0.08377 0.09296 0.09734 0.09916 0.10867 0.11732 0.12326 0.12424 0.12801 0.13444 0.13797 0.14139 0.15193 0.15823 0.17106 0.18797 0.18916 0.20125 0.21097 0.21956 0.22374 0.24053 0.24608 0.26029 0.26469 0.27271 0.27851 0.28265 0.28824 0.29673 0.29916 0.30312 0.31823 0.32364 0.33469 0.33689 0.34346 0.35171 0.35414 0.36063 0.36472 0.37169 0.38219 0.39148 0.39300 0.40198 0.40635 0.41165 0.42067 0.43113 0.43724 0.44070 0.45151 0.45544 0.46672 0.47700 0.48078 0.48980 0.49168 0.49885 0.50588 0.51623 0.53160 0.55835 0.56797 0.58878 0.59711 0.60499 0.61761 0.62115 0.63352 0.63895 0.64791 0.65978 0.66710 0.67939 0.68745 0.70557 0.71882 0.74650 0.79219 0.80915 0.83487 0.84113 0.86279 0.87672 0.89541 0.90653 0.91983 0.92457 0.94216 0.95534 0.97226 0.98223 1.00595 1.04161 1.06303 1.09409 1.11216 1.12145 1.12618 1.15618 1.18094 1.19247 1.20426 1.26987 1.28390 1.31362 1.36927 1.37639 1.43742 1.45660 1.50022 1.54711 1.59642 22.29645 22.34247 22.47571 22.47804 22.53155 22.54952 22.60284 22.61997 22.65310 22.66976 22.70471 22.77289 31.40196 31.45853 31.47424 31.48595 31.56229 31.56951 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H -0.159206 -0.092110 -0.436289 -0.654391 -0.168671 -0.022057 -0.610318 0.240601 0.496973 -0.013035 -0.207167 0.186044 -0.411322 -0.364561 -0.225380 -0.222392 -0.234825 -0.326052 0.294321 0.234327 0.260589 0.226264 0.263957 0.363228 0.227132 0.228036 0.321855 0.306489 0.230555 0.267403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N N N N N C C C C C C C C C C C C -0.159206 -0.092110 -0.073061 -0.026047 -0.168671 -0.022057 -0.081670 0.240601 0.496973 -0.013035 0.053422 0.186044 -0.185058 -0.100604 0.001752 0.005645 -0.004270 -0.058648 0.00000 3.10556591e-01 5.40022324e-01 1.51410084e-01 1.98822215e+02 1.81235423e+01 1.87734136e+02 7.47711596e+00 4.97236099e+00 1.10459772e+02 -0.0008 -0.0006 -0.0004 0.2697 2.9762 8.0247 17.4327 33.5667 45.1740 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6878 33.4777 45.1688 61.8414 101.8413 120.5888 153.3845 186.4313 230.8425 241.0959 305.1744 332.6021 344.2819 362.1241 403.8394 415.1632 465.0731 523.7347 571.5677 610.2482 618.7367 640.6181 663.9645 677.5961 707.8755 719.7556 729.9183 752.7408 783.7280 792.1396 797.2419 819.2856 852.5492 857.9266 925.2545 928.9102 945.9704 960.2902 981.5781 990.1695 1000.3831 1002.3187 1027.0216 1049.2037 1064.1885 1087.0182 1117.0386 1173.4631 1181.3630 1184.2548 1187.8882 1191.5167 1215.5124 1227.1130 1258.3856 1305.5480 1316.5638 1324.7588 1343.7109 1350.3183 1382.3858 1394.1184 1416.2631 1439.2552 1445.3891 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