Gaussian 09 GINC-KIMIK2065 CBGUSER 000290197 EM64L-G09RevD.01 9-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 210.1914999999999 0 1 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:26SO1N2NNC3CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s3s12;s2s4s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17582.inp" -scrdir="/scratch/" chk=000290197.chk nprocshared=4 mem=3GB #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 000290197 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 32 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 31.9720718 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 R28 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 11 13 14 13 15 14 15 24 15 25 26 7 11 12 8 16 17 9 18 19 10 20 21 11 22 23 13 14 1.7558 1.7451 1.2116 1.3677 1.3617 1.471 1.4092 1.023 1.3845 1.0118 1.002 1.4917 1.3644 1.448 1.538 1.1117 1.1114 1.5371 1.1055 1.1076 1.5436 1.105 1.1075 1.4806 1.1118 1.1091 1.4016 1.4362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 13 14 14 15 15 15 25 7 7 11 6 6 6 8 8 16 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 11 11 22 1 1 6 6 6 13 1 1 3 2 2 4 3 3 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 15 24 24 25 26 26 11 12 12 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 6 10 10 13 14 14 3 12 12 4 12 12 4 5 5 91.9004 115.4228 122.0092 116.6798 121.3108 119.1658 122.6189 118.2151 122.8808 124.2696 112.8422 111.0023 109.003 110.4692 110.5321 110.7377 104.9193 111.7799 109.7026 109.4065 109.9715 109.5737 106.2519 111.8131 110.0219 109.481 109.6756 109.3228 106.3747 110.0458 109.791 109.6165 109.7788 111.4403 106.0905 111.8715 122.2113 125.9093 112.5897 127.1481 120.2605 123.0303 110.7959 126.1737 114.7727 132.2604 112.9667 123.1651 118.0687 118.7662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 13 13 11 11 15 15 13 13 15 15 24 24 14 14 24 24 25 25 26 26 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 23 6 6 14 14 6 6 13 13 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 11 11 13 13 13 13 15 15 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 6 10 3 12 1 12 4 5 2 12 2 12 3 5 3 5 3 4 3 4 8 16 17 8 16 17 1 10 1 10 13 14 13 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 1 6 1 6 1 6 1 3 1 3 2 4 2 4 -0.0526 178.9739 -179.9657 -0.0566 179.7674 -0.1273 -0.138 179.9168 -179.559 0.2759 0.2467 -179.9184 0.0494 179.9943 -179.7473 0.1976 -0.1027 179.9496 -179.9527 0.0997 -16.4898 105.4858 -139.7301 164.5701 -73.4543 41.3297 -178.904 2.1129 0.1456 -178.8374 178.8426 -1.6215 -0.1916 179.3443 44.6329 166.8931 -76.9185 -76.447 45.8132 162.0016 167.7187 -70.0211 46.1673 -60.4229 177.4475 60.8847 177.471 55.3414 -61.2214 61.032 -61.0976 -177.6604 43.5086 -77.4301 166.4051 165.8365 44.8978 -71.267 -77.8905 161.1708 45.006 165.5113 -15.6042 -73.5426 105.3419 43.6928 -137.4227 0.1474 -179.947 -179.4243 0.4813 -0.2171 179.9854 179.2868 -0.5107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 156 156 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= 6786 NPrTT= 34277 LenC2= 6202 LenP2D= 20790. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 9.69D-04 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00539 0.00562 0.01097 0.01246 0.01266 0.01310 0.01367 0.01632 0.01700 0.01766 0.01816 0.01863 0.01897 0.01898 0.02031 0.02878 0.02979 0.04202 0.04351 0.04844 0.05252 0.05786 0.05983 0.07415 0.08010 0.08090 0.09032 0.09162 0.09353 0.11336 0.12161 0.14700 0.15937 0.16102 0.16627 0.18602 0.19544 0.22810 0.24358 0.24590 0.25000 0.25026 0.25289 0.26312 0.27331 0.27680 0.28072 0.28172 0.30073 0.31881 0.32401 0.32423 0.32474 0.32697 0.32841 0.32866 0.33076 0.33139 0.33150 0.33589 0.37791 0.38896 0.40242 0.43699 0.44098 0.45719 0.47445 0.47897 0.49147 0.50369 0.56189 0.90449 RFO step: Lambda=-8.80498501D-07. 1 2 3 0.00152561 0.00000201 0.00000000 0.00000131 0.00000059 0.00000059 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.45711 3.40969 2.39816 2.59196 2.53146 2.73324 2.62783 1.93673 2.60844 1.92216 1.91885 2.86885 2.61502 2.74062 2.92621 2.09541 2.08737 2.92501 2.09049 2.09520 2.93532 2.09053 2.09348 2.84874 2.09771 2.09287 2.67666 2.74534 1.56485 2.01111 2.17712 1.98466 2.12140 2.03853 2.15106 2.09359 2.12282 2.19340 1.96696 1.94278 1.90403 1.91488 1.92140 1.93982 1.83783 1.94701 1.91267 1.91079 1.92305 1.90185 1.86666 1.94063 1.92970 1.90510 1.90855 1.90624 1.87221 1.91379 1.91514 1.92012 1.92241 1.93547 1.85624 1.96256 2.11767 2.20295 1.99077 2.23503 2.05734 2.12217 1.93961 2.22140 2.06825 2.25153 1.96341 2.13597 2.07760 2.06962 0.00510 -3.13917 3.14098 -0.00203 3.13746 -0.00247 -0.00216 3.13972 -3.14005 0.00164 0.00085 -3.14064 0.00248 -3.13940 -3.13838 0.00293 0.00017 -3.14115 -3.13920 0.00267 -0.26263 1.86111 -2.41711 2.88203 -1.27741 0.72755 3.13752 -0.00124 -0.00678 3.13764 -3.13912 -0.00814 0.00531 3.13629 0.79388 2.92837 -1.31260 -1.31973 0.81477 2.85697 2.93407 -1.21462 0.82759 -1.09532 3.06433 1.00881 3.05935 0.93582 -1.11971 1.01638 -1.10715 3.12051 0.78532 -1.32835 2.91839 2.92113 0.80747 -1.22898 -1.31814 2.85138 0.81494 2.88119 -0.26346 -1.29273 1.84580 0.75729 -2.38736 -0.00131 3.13876 -3.13345 0.00662 0.00550 -3.13621 3.13613 -0.00558 -0.00008 -0.00023 -0.00003 0.00004 -0.00026 -0.00015 0.00028 -0.00003 -0.00009 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00002 0.00000 -0.00005 0.00002 0.00002 0.00002 0.00001 0.00001 -0.00013 0.00002 0.00000 0.00005 -0.00002 0.00001 0.00001 -0.00004 0.00010 -0.00006 0.00008 -0.00003 -0.00005 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00004 0.00002 -0.00006 0.00000 0.00006 0.00001 0.00005 -0.00006 0.00011 -0.00010 -0.00002 0.00005 0.00003 -0.00008 -0.00006 -0.00004 0.00003 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00004 0.00002 0.00005 0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00004 0.00003 -0.00004 0.00003 0.00023 0.00017 0.00014 -0.00005 -0.00001 -0.00034 0.00008 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00008 -0.00010 -0.00002 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00006 0.00001 -0.00006 0.00000 -0.00003 -0.00006 0.00009 -0.00002 -0.00002 0.00003 -0.00004 -0.00002 0.00006 -0.00002 0.00001 -0.00004 0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00001 0.00005 -0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00003 -0.00003 0.00002 -0.00006 0.00001 0.00006 -0.00001 -0.00005 0.00006 -0.00003 -0.00005 0.00008 0.00006 0.00004 -0.00010 -0.00001 -0.00002 0.00003 0.00000 -0.00014 0.00014 -0.00003 -0.00003 0.00006 -0.00009 0.00006 0.00005 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00008 0.00009 0.00011 -0.00005 -0.00005 -0.00003 -0.00001 -0.00016 0.00011 -0.00004 0.00004 0.00007 -0.00008 -0.00005 0.00006 0.00009 0.00011 0.00006 0.00009 0.00011 0.00000 0.00004 0.00005 -0.00014 -0.00016 -0.00020 -0.00014 -0.00017 -0.00021 -0.00018 -0.00021 -0.00025 0.00005 0.00010 -0.00001 0.00008 0.00013 0.00002 0.00011 0.00016 0.00004 -0.00009 0.00008 -0.00013 0.00004 -0.00009 0.00008 0.00002 0.00000 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00003 -0.00041 -0.00103 -0.00007 0.00016 -0.00027 -0.00062 0.00089 -0.00007 -0.00033 -0.00008 0.00001 -0.00016 -0.00022 -0.00002 -0.00014 0.00005 0.00000 -0.00020 0.00005 0.00009 0.00006 0.00001 0.00008 -0.00061 0.00009 -0.00003 0.00000 0.00003 0.00014 0.00034 -0.00048 0.00113 -0.00065 0.00059 -0.00018 -0.00041 -0.00008 -0.00003 0.00011 0.00002 0.00004 0.00007 0.00040 -0.00014 -0.00041 0.00044 0.00013 0.00007 -0.00032 0.00001 -0.00037 0.00028 -0.00030 0.00011 0.00007 0.00015 -0.00033 0.00007 -0.00005 -0.00038 0.00040 0.00011 -0.00016 -0.00012 -0.00025 0.00037 -0.00035 0.00017 0.00017 0.00026 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-0.00310 0.00149 3.45692 3.40883 2.39823 2.59207 2.53118 2.73227 2.62879 1.93666 2.60811 1.92209 1.91882 2.86872 2.61472 2.74051 2.92604 2.09545 2.08737 2.92484 2.09052 2.09528 2.93540 2.09053 2.09355 2.84811 2.09779 2.09282 2.67660 2.74537 1.56492 2.01144 2.17661 1.98574 2.12084 2.03911 2.15086 2.09321 2.12270 2.19335 1.96713 1.94278 1.90408 1.91491 1.92181 1.93970 1.83746 1.94742 1.91280 1.91085 1.92278 1.90184 1.86632 1.94086 1.92943 1.90520 1.90865 1.90637 1.87191 1.91380 1.91510 1.91979 1.92280 1.93553 1.85614 1.96241 2.11738 2.20340 1.99048 2.23525 2.05740 2.12242 1.93982 2.22095 2.06855 2.25068 1.96395 2.13600 2.07814 2.06904 0.00243 -3.14063 -3.14046 0.00063 3.13792 -0.00309 -0.00147 3.14026 -3.13751 0.00012 0.00371 3.14134 0.00290 -3.13883 -3.13829 0.00316 0.00014 -3.14132 -3.13896 0.00277 -0.26259 1.86169 -2.41694 2.88139 -1.27751 0.72705 3.13889 -0.00115 -0.00481 3.13833 -3.13837 -0.00808 0.00543 3.13572 0.79339 2.92790 -1.31339 -1.32055 0.81396 2.85585 2.93353 -1.21514 0.82675 -1.09434 3.06520 1.01015 3.06007 0.93644 -1.11861 1.01769 -1.10595 3.12219 0.78437 -1.32975 2.91733 2.92007 0.80595 -1.23016 -1.31944 2.84963 0.81352 2.88018 -0.26309 -1.29354 1.84638 0.75664 -2.38664 -0.00347 3.13759 -3.13499 0.00607 0.00312 -3.13400 3.13303 -0.00409 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000278 0.000050 0.008373 0.001525 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.548938e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 12 12 11 13 14 13 15 14 15 24 15 25 26 7 11 12 8 16 17 9 18 19 10 20 21 11 22 23 13 14 1.8294 1.8043 1.2691 1.3716 1.3396 1.4464 1.3906 1.0249 1.3803 1.0172 1.0154 1.5181 1.3838 1.4503 1.5485 1.1088 1.1046 1.5478 1.1062 1.1087 1.5533 1.1063 1.1078 1.5075 1.1101 1.1075 1.4164 1.4528 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0001|-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 11 13 14 14 15 15 15 25 7 7 11 6 6 6 8 8 16 7 7 7 9 9 18 8 8 8 10 10 20 9 9 9 11 11 22 1 1 6 6 6 13 1 1 3 2 2 4 3 3 4 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 13 15 15 24 24 25 26 26 11 12 12 8 16 17 16 17 17 9 18 19 18 19 19 10 20 21 20 21 21 11 22 23 22 23 23 6 10 10 13 14 14 3 12 12 4 12 12 4 5 5 89.6591 115.2283 124.7399 113.7128 121.5472 116.7994 123.2468 119.9537 121.6287 125.6724 112.6987 111.3134 109.0931 109.7143 110.0882 111.1437 105.3 111.5553 109.588 109.4803 110.1828 108.9679 106.9519 111.1897 110.5636 109.1542 109.3519 109.2197 107.27 109.6518 109.7293 110.0146 110.1462 110.894 106.3546 112.4466 121.3337 126.2195 114.0626 128.0578 117.8769 121.5913 111.1317 127.277 118.5021 129.003 112.4949 122.3819 119.0377 118.5804 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 13 13 11 11 15 15 13 13 15 15 24 24 14 14 24 24 25 25 26 26 11 11 11 12 12 12 7 7 12 12 7 7 11 11 6 6 6 16 16 16 17 17 17 7 7 7 18 18 18 19 19 19 8 8 8 20 20 20 21 21 21 9 9 22 22 23 23 6 6 14 14 6 6 13 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 11 11 13 13 13 13 15 15 14 14 14 14 15 15 15 15 15 15 15 15 7 7 7 7 7 7 11 11 11 11 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 6 10 3 12 1 12 4 5 2 12 2 12 3 5 3 5 3 4 3 4 8 16 17 8 16 17 1 10 1 10 13 14 13 14 9 18 19 9 18 19 9 18 19 10 20 21 10 20 21 10 20 21 11 22 23 11 22 23 11 22 23 1 6 1 6 1 6 1 3 1 3 2 4 2 0.2919 -179.8611 -180.0352 -0.1165 179.7632 -0.1414 -0.1236 179.8929 -179.9118 0.094 0.0489 180.0547 0.1419 -179.8746 -179.8159 0.1676 0.0097 -179.9744 -179.8629 0.153 -15.0478 106.6335 -138.4904 165.1283 -73.1904 41.6857 179.7667 -0.0713 -0.3883 179.7736 -179.8582 -0.4663 0.3043 179.6963 45.486 167.7835 -75.2066 -75.6148 46.6827 163.6925 168.1099 -69.5926 47.4172 -62.7573 175.5732 57.8005 175.2878 53.6183 -64.1544 58.2345 -63.4349 178.7923 44.9953 -76.1087 167.2116 167.3684 46.2644 -70.4153 -75.5239 163.3722 46.6924 165.08 -15.0953 -74.0679 105.7568 43.3895 -136.7857 -0.0752 179.8377 -179.5336 0.3794 0.315 -179.6915 179.6869 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 210.1914999999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:26SO1N2NNC3CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s3s12;s2s4s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.020249 0.000000 2.741959 4.135975 0.000000 4.458746 2.263931 2.437095 0.000000 5.096529 4.667817 2.354795 2.404241 0.000000 2.594142 3.135990 3.688322 3.822778 5.592619 0.000000 4.038092 3.133514 5.037966 4.603390 6.694580 1.491741 0.000000 4.563501 4.623146 6.165561 6.047589 8.024957 2.497026 1.537959 0.000000 4.142217 5.601366 6.264263 6.657722 8.362163 2.851822 2.546061 1.537135 0.000000 2.836625 5.652063 5.287633 6.187752 7.543588 2.534456 3.043469 2.551263 1.543633 0.000000 1.755825 4.448197 3.862103 4.734060 6.077648 1.364445 2.509384 2.822832 2.478240 1.480572 0.000000 2.597441 2.423033 2.469402 2.423898 4.165708 1.447966 2.598928 3.869803 4.285655 3.772256 2.343546 0.000000 1.745148 3.631259 1.367731 2.720312 3.577422 2.370669 3.791065 4.831251 4.900124 3.969349 2.516286 1.401555 0.000000 3.972726 1.211586 2.935783 1.471004 3.769401 2.582819 3.156651 4.628616 5.349942 5.086163 3.723453 1.436215 2.460862 0.000000 3.960097 3.563166 1.361681 1.409189 1.384480 4.209905 5.322807 6.642697 6.994139 6.231187 4.754404 2.781284 2.307360 2.519363 0.000000 4.560475 3.147818 5.371320 4.742564 6.883363 2.131009 1.111713 2.191019 2.943796 3.637973 3.129279 2.990694 4.203884 3.327705 5.548371 0.000000 4.684723 2.602742 5.239080 4.377719 6.615007 2.149460 1.111436 2.193429 3.503801 3.971313 3.329935 2.812803 4.132287 2.931446 5.293766 1.762789 0.000000 5.624863 5.066191 7.119003 6.757524 8.863847 3.438870 2.175776 1.105543 2.178499 3.507201 3.878042 4.737293 5.807950 5.296093 7.488754 2.439136 2.594976 0.000000 4.727828 4.930922 6.335084 6.274127 8.187143 2.885997 2.173525 1.107634 2.174956 2.802418 3.106654 4.155061 5.036161 4.910246 6.828946 3.084684 2.440414 1.770446 0.000000 4.992387 6.612363 7.267518 7.722307 9.406010 3.904862 3.501518 2.178707 1.104960 2.179978 3.419806 5.343078 5.906155 6.405772 8.042163 3.902233 4.344622 2.487695 2.519495 0.000000 4.424293 5.684651 6.421543 6.752562 8.459026 3.136703 2.795501 2.173644 1.107475 2.177301 2.874298 4.471028 5.097941 5.465809 7.110044 2.762538 3.850776 2.518366 3.089322 1.771274 0.000000 3.196922 6.191608 5.679335 6.673585 7.939689 3.160339 3.644758 2.947470 2.186601 1.111843 2.131285 4.315041 4.418421 5.617552 6.661012 4.434235 4.385429 3.902911 2.770496 2.426673 3.079713 0.000000 3.003007 6.449580 5.621836 6.791432 7.931938 3.344105 3.954024 3.494584 2.182293 1.109085 2.150030 4.435457 4.394075 5.799385 6.680943 4.353064 4.956630 4.333234 3.852204 2.590516 2.418517 1.774768 0.000000 5.481315 2.445102 3.356908 1.023002 2.629113 4.677823 5.260900 6.744688 7.476574 7.117532 5.686332 3.347462 3.743259 2.135824 2.128541 5.313896 4.885911 7.356597 6.968842 8.537684 7.544085 7.604942 7.752434 0.000000 5.179775 5.572625 2.538266 3.319757 1.011762 6.113782 7.336118 8.585905 8.782381 7.822708 6.399789 4.747377 3.892888 4.587388 2.075028 7.563365 7.347468 9.484056 8.726264 9.798759 8.889172 8.174778 8.108906 3.635391 0.000000 6.004708 4.791640 3.281026 2.632031 1.002043 6.223390 7.186136 8.584287 9.042524 8.330313 6.851910 4.775637 4.403115 4.098989 2.101554 7.314006 6.990360 9.354285 8.752293 10.100963 9.118196 8.743107 8.771228 2.451847 1.728119 0.000000 1.0926259 0.3894457 0.2904793 -10.03412 -10.00849 -9.96128 -9.91627 -9.90611 -9.90258 -9.90247 -9.89215 -9.88664 -9.88597 -7.70994 -5.73172 -5.72656 -5.72111 -0.98146 -0.92563 -0.85056 -0.82965 -0.80339 -0.73879 -0.70708 -0.66329 -0.65759 -0.60394 -0.58369 -0.56304 -0.53600 -0.52007 -0.49250 -0.48626 -0.46700 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74103 1.22735 0.97787 1.00626 1.08704 0.84122 1.79085 1.79969 1.80696 0.21131 0.20974 0.20920 0.61123 0.72864 0.81311 0.25828 0.50590 0.83639 1.13240 0.85927 0.96618 0.84688 1.30072 1.07315 1.04979 0.43395 0.19838 0.37355 1.15962 0.83049 0.87254 0.73232 0.92735 1.08206 0.95476 -0.06814 0.21992 0.31318 1.15924 0.83104 0.83182 0.73971 0.98238 0.95881 1.15291 0.19675 0.11451 0.48535 1.15902 0.83141 0.81867 0.72152 0.94819 1.00210 1.21803 0.16761 0.20344 0.54538 1.17430 0.81376 0.75010 0.36679 0.90140 0.91930 0.80068 -0.09965 -0.28036 0.17424 1.17421 0.81420 0.72184 0.63849 0.87313 0.89668 0.92543 0.06913 0.15229 0.22540 1.17427 0.81426 0.72136 0.63041 0.87385 0.88590 0.90445 0.10833 0.13051 0.18109 1.17428 0.81427 0.72328 0.62290 0.89806 0.85340 0.90838 0.18705 0.04883 0.18764 1.17422 0.81422 0.72181 0.64187 0.86077 0.90582 0.92479 0.05707 0.15770 0.18301 1.17427 0.81385 0.72850 0.74315 0.89476 0.88189 0.85293 0.02069 0.00390 0.33052 1.17416 0.81390 0.74151 0.40390 0.91965 0.88611 0.87240 -0.02522 -0.16255 0.25508 1.17427 0.81390 0.74513 0.66270 0.88458 0.90459 0.82669 0.01863 0.15764 0.26677 1.17448 0.81382 0.79075 0.18361 0.82994 0.91725 0.77184 0.09653 0.10210 0.16174 1.17444 0.81441 0.78014 0.19837 0.85918 0.85129 0.80189 0.00212 0.18996 0.17080 0.50995 0.26742 0.50754 0.24214 0.51525 0.27406 0.51367 0.27914 0.51576 0.27429 0.51359 0.27395 0.51000 0.26482 0.51127 0.26368 0.48885 0.19130 0.48684 0.16470 0.50008 0.18521 2.8634 0.1994 -0.0203 2.8704 -56.4698 -104.9978 -96.6062 -4.3890 -0.0455 0.0063 29.5548 -18.9732 -10.5816 -4.3890 -0.0455 0.0063 180.2205 -27.0426 -0.8907 5.8645 -24.4999 -0.2604 1.6012 -18.3981 -0.5581 -0.5843 -2511.6148 -1344.1304 -137.4851 -10.0991 -6.5258 28.7752 -1.5647 -2.8397 3.1237 -699.8282 -629.3541 -230.2279 4.4328 1.6816 3.5798 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 0 210.1914999999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:26SO1N2NNC3CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s3s12;s2s4s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.123298 0.000000 2.780255 4.194546 0.000000 4.470096 2.335435 2.392389 0.000000 5.124348 4.715115 2.344104 2.382340 0.000000 2.682337 3.149352 3.727254 3.814804 5.612638 0.000000 4.145648 3.162513 5.110305 4.649070 6.751199 1.518129 0.000000 4.654903 4.670738 6.236910 6.096989 8.084346 2.532074 1.548483 0.000000 4.229271 5.635901 6.332783 6.684793 8.413635 2.888106 2.560238 1.547850 0.000000 2.913343 5.707310 5.362848 6.214691 7.604620 2.579278 3.071628 2.558648 1.553303 0.000000 1.829422 4.484836 3.911060 4.731889 6.111673 1.383808 2.534365 2.839658 2.502046 1.507487 0.000000 2.665443 2.457981 2.498184 2.410475 4.181458 1.450275 2.641185 3.914054 4.321062 3.815256 2.359468 0.000000 1.804329 3.674187 1.371607 2.669774 3.566591 2.405140 3.856150 4.896776 4.965408 4.041479 2.561856 1.416425 0.000000 4.042961 1.269054 2.932793 1.446366 3.745619 2.609881 3.232391 4.713394 5.415809 5.154907 3.761959 1.452769 2.457862 0.000000 3.986842 3.631643 1.339589 1.390587 1.380327 4.232845 5.387623 6.707278 7.046157 6.287615 4.784280 2.801742 2.289561 2.513562 0.000000 4.679661 3.158014 5.453614 4.795807 6.948950 2.153025 1.108842 2.192444 2.941442 3.663488 3.160230 3.034161 4.276191 3.399542 5.622622 0.000000 4.774449 2.651593 5.301258 4.439827 6.670778 2.157815 1.104586 2.202690 3.516333 3.989365 3.339197 2.850922 4.182586 3.019629 5.360511 1.759554 0.000000 5.723828 5.108734 7.194627 6.816521 8.927169 3.474805 2.184064 1.106237 2.191149 3.518227 3.901384 4.784649 5.877201 5.385378 7.559256 2.443860 2.602099 0.000000 4.776138 5.000494 6.384771 6.322776 8.235805 2.904974 2.184529 1.108732 2.177327 2.774416 3.088524 4.189063 5.078136 4.998381 6.881898 3.090675 2.462423 1.779965 0.000000 5.075858 6.658604 7.343059 7.759854 9.466143 3.949555 3.521104 2.196032 1.106262 2.185266 3.447672 5.387623 5.978532 6.483515 8.102265 3.896639 4.368604 2.499725 2.544829 0.000000 4.486284 5.658792 6.445431 6.725180 8.459193 3.128178 2.777536 2.179074 1.107822 2.184709 2.871887 4.456381 5.119609 5.474623 7.111496 2.729679 3.832527 2.546318 3.090199 1.782905 0.000000 3.271990 6.261347 5.769931 6.715886 8.019414 3.208537 3.664946 2.939095 2.192972 1.110061 2.158112 4.369795 4.502987 5.699489 6.733596 4.448969 4.397223 3.890000 2.724647 2.436911 3.088255 0.000000 3.050681 6.489395 5.678651 6.794771 7.973950 3.376340 3.981523 3.507712 2.194735 1.107497 2.165621 4.460742 4.447943 5.846555 6.715535 4.382393 4.973003 4.355884 3.828959 2.594080 2.441356 1.775143 0.000000 5.494118 2.470444 3.318241 1.024874 2.609220 4.653426 5.282750 6.776643 7.488125 7.134686 5.675470 3.321167 3.694607 2.081970 2.115516 5.339652 4.925684 7.396279 7.007617 8.560971 7.498497 7.639034 7.748089 0.000000 5.170898 5.615619 2.503037 3.286909 1.017165 6.118564 7.378778 8.626883 8.815636 7.862508 6.413589 4.747386 3.861566 4.556167 2.050849 7.618827 7.388116 9.530623 8.750476 9.839176 8.875482 8.232901 8.129855 3.616875 0.000000 6.047364 4.831973 3.282658 2.628713 1.015410 6.245804 7.243141 8.647660 9.097516 8.397817 6.892205 4.795566 4.401201 4.074522 2.114994 7.377140 7.048760 9.420175 8.810890 10.165656 9.118466 8.830312 8.819979 2.442317 1.759851 0.000000 1.0606509 0.3831374 0.2848829 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= 176 176 176 176 176 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 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= 6786 NPrTT= 34277 LenC2= 6181 LenP2D= 20689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1023.97007735877 -1023.75579521486 0.214282143912 -1024.18960363119 -0.433808416326 -1024.21986148579 -0.030257854599 -1024.32263352358 -0.102772037788 -1024.34286269867 -0.020229175096 -1024.34586643388 -0.003003735203 -1024.34613287803 -0.000266444151 -1024.34618600035 -0.000053122324 -1024.34618816969 -0.000002169337 -1024.34611209706 0.000076072626 -1024.34611215961 -0.000000062550 -1024.34611219885 -0.000000039237 -1024.34611229134 -0.000000092495 -1024.34611229942 -0.000000008072 -1024.34611229971 -0.000000000298 -1024.34611229974 -0.000000000024 -1024.34611229978 -0.000000000042 -1024.34611230 18 1.020885207866e+03 -4.585047674220e+03 1.450438806844e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.12654434e+00 7.84667212e-02 -7.99576416e-03 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 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 0.004578328 0.044689491 0.000920920 -0.029778253 -0.078430975 -0.000318356 0.018122707 -0.011723776 -0.000091188 -0.001232896 0.035739432 0.000308197 -0.009875290 0.000548222 -0.000008705 0.012941952 -0.015703611 -0.000284587 -0.003606050 -0.013945616 0.000613154 -0.003819353 -0.005015710 0.001956859 -0.005800858 0.000311682 -0.003050070 -0.012880711 0.008058249 0.001914260 -0.008102116 -0.006282177 -0.000449783 -0.013844580 -0.003246645 -0.000835246 0.020538323 -0.013165351 0.000012100 0.040873723 0.054598455 0.000132253 -0.007713631 0.006749301 0.000072560 -0.000955905 0.000029737 0.001289403 -0.001196515 0.002921862 -0.002594548 -0.000583914 -0.000483459 -0.000308359 0.000194478 0.001283031 0.000721460 -0.000866360 0.000947897 0.000519208 0.001214650 -0.000533225 -0.000420584 -0.000916037 0.000073199 -0.000809575 0.000098473 -0.000170913 0.000742623 -0.002403755 -0.002365444 0.000012090 -0.002933484 0.005790553 0.000078099 0.007947072 -0.010674207 -0.000122185 0.078430975 0.015090264 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1024.35875009187 -1024.35876257308 -0.000012481214 -1024.35875741291 0.000005160170 -1024.35876353375 -0.000006120841 -1024.35876375661 -0.000000222858 -1024.35876376723 -0.000000010623 -1024.35876377010 -0.000000002869 -1024.35876377024 -0.000000000138 -1024.35876377025 -0.000000000012 -1024.35876377024 0.000000000014 -1024.35876377 10 1.020320561159e+03 -4.562344524517e+03 1.439418668742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 402653184 MDV= 269845028 LenX= 269845028 LenY= 269812187 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 -88.106796 -18.734840 -14.059378 -14.042738 -14.003927 -10.036761 -10.010441 -9.968251 -9.925142 -9.913535 -9.909137 -9.905181 -9.894276 -9.889007 -9.888926 -7.708285 -5.730236 -5.725758 -5.719489 -0.960419 -0.925900 -0.849672 -0.836175 -0.793069 -0.733181 -0.699307 -0.663588 -0.653894 -0.606654 -0.586890 -0.564492 -0.538260 -0.521374 -0.492941 -0.486064 -0.466840 -0.449877 -0.419553 -0.416969 -0.399581 -0.377404 -0.371385 -0.357037 -0.351304 -0.349531 -0.340605 -0.339160 -0.316708 -0.314656 -0.283165 -0.280712 -0.272602 -0.250995 -0.246148 -0.234396 -0.216201 -0.209908 -0.173336 -0.059074 -0.037366 -0.000442 0.006215 0.025059 0.055814 0.068017 0.087490 0.095634 0.101107 0.113219 0.124944 0.127943 0.145115 0.151727 0.156752 0.166861 0.174597 0.185712 0.189419 0.193493 0.202189 0.207610 0.223154 0.233328 0.241020 0.244703 0.255963 0.273715 0.277912 0.280654 0.295663 0.299674 0.308160 0.317780 0.319893 0.332955 0.343356 0.344444 0.348157 0.359132 0.371395 0.380497 0.386125 0.397946 0.407603 0.424009 0.429661 0.440791 0.459443 0.467465 0.471789 0.477944 0.488997 0.495765 0.503337 0.520067 0.539364 0.543042 0.557410 0.567852 0.580133 0.598762 0.622871 0.636341 0.647057 0.674875 0.686273 0.715318 0.746981 0.751855 0.784480 0.790288 0.803029 0.815460 0.829529 0.878479 0.897401 0.899461 0.917528 0.953323 0.954521 0.977902 0.988550 1.000975 1.047678 1.066668 1.089419 1.105366 1.119380 1.128490 1.141842 1.151762 1.168828 1.200321 1.227207 1.291903 1.319268 1.410198 1.415315 1.449345 1.469640 1.732424 5.105929 5.131073 5.277075 7.528476 22.333743 22.416299 22.533568 22.579335 22.605564 22.618247 22.660039 22.689287 22.704785 22.806802 31.419051 31.468808 31.538938 41.577396 191.806832 121.095771 29.117545 22.044245 22.046248 22.045743 15.958917 15.956708 15.953807 15.954280 15.951764 15.953662 15.957431 15.958591 15.958267 15.957033 18.392262 17.454031 17.459954 17.470700 2.116759 2.281403 1.908160 2.167683 1.704300 1.491930 1.805718 1.664159 1.688784 1.750093 1.847344 1.474111 1.495219 1.530508 1.649636 1.634653 1.537450 1.395881 1.201130 1.314550 1.198560 0.992221 1.816834 1.413796 1.974464 1.323765 1.451466 1.456864 1.405789 1.613073 1.134459 1.390490 1.516852 1.682841 1.783360 1.936003 1.720687 2.392704 1.609624 1.911012 2.009098 1.979619 1.807478 1.370344 2.434683 1.428319 1.554390 1.910497 1.366631 1.093734 1.351365 1.222115 1.986768 1.412388 1.736852 1.037434 1.558024 1.356680 1.780619 1.154371 1.237657 1.367652 1.498187 1.326668 1.274561 1.417744 1.523455 1.501164 1.460491 1.491522 1.582014 1.468724 1.489388 2.068392 1.664464 1.730977 1.446946 1.918815 2.143664 1.456779 2.339684 2.179135 1.411229 1.826163 2.661587 1.970269 2.329785 2.378340 2.574288 2.606347 2.252945 2.204459 2.077444 2.050566 2.235242 2.126181 2.987792 1.757791 2.844133 2.058158 2.705180 2.460875 2.397432 2.515444 2.562786 2.504669 2.131420 2.477300 2.201093 2.375971 2.582050 2.725298 2.587072 2.375488 2.535308 2.897241 2.946941 2.884495 2.966099 2.573800 2.980388 3.031584 3.122809 2.875628 2.949732 2.692441 2.715977 2.664858 2.642659 2.743673 2.721629 3.019799 2.981358 2.798844 3.392767 2.712930 3.370613 2.987858 3.580954 2.913620 3.898037 5.211275 13.839585 13.886444 13.860725 29.851735 57.409262 57.398508 57.416313 57.403258 57.411984 57.408111 57.387717 57.383720 57.389229 57.394268 80.073240 80.074542 80.069440 105.842372 495.388334 1.020320561159D+03 PT844.600S Mon Apr 9 15:38:34 2018 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 S 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 0.337903 -0.234271 -0.024096 -0.452533 -0.615374 0.479439 -0.490801 -0.424438 -0.418086 -0.441286 -0.444455 0.121072 -0.454896 0.157939 0.157394 0.222627 0.250319 0.210687 0.207193 0.209944 0.212459 0.225186 0.225056 0.319849 0.348460 0.314710 0.00000 -10.03676 -10.01044 -9.96825 -9.92514 -9.91354 -9.90914 -9.90518 -9.89428 -9.88901 -9.88893 -7.70829 -5.73024 -5.72576 -5.71949 -0.96042 -0.92590 -0.84967 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1.00098 1.04768 1.06667 1.08942 1.10537 1.11938 1.12849 1.14184 1.15176 1.16883 1.20032 1.22721 1.29190 1.31927 1.41020 1.41531 1.44934 1.46964 1.73242 5.10593 5.13107 5.27708 7.52848 22.33374 22.41630 22.53357 22.57933 22.60556 22.61825 22.66004 22.68929 22.70479 22.80680 31.41905 31.46881 31.53894 41.57740 191.80683 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 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 -88.10680 -18.73484 -14.05938 -14.04274 -14.00393 -10.03676 -10.01044 -9.96825 -9.92514 -9.91354 -9.90914 -9.90518 -9.89428 -9.88901 -9.88893 -7.70829 -5.73024 -5.72576 -5.71949 -0.96042 -0.92590 -0.84967 -0.83618 -0.79307 -0.73318 -0.69931 -0.66359 -0.65389 -0.60665 -0.58689 -0.56449 -0.53826 -0.52137 -0.49294 -0.48606 -0.46684 -0.44988 -0.41955 -0.41697 -0.39958 -0.37740 -0.37138 -0.35704 -0.35130 -0.34953 -0.34060 -0.33916 -0.31671 -0.31466 -0.28317 -0.28071 -0.27260 -0.25099 -0.24615 -0.23440 -0.21620 -0.20991 -0.17334 -0.05907 -0.03737 -0.00044 0.00621 0.02506 0.05581 0.06802 0.08749 0.09563 0.10111 0.11322 0.12494 0.12794 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 0.74107 1.22730 0.97865 1.00604 1.08936 0.85959 1.79011 1.79781 1.80723 0.21170 0.21040 0.20951 0.59740 0.69909 0.81114 0.30312 0.52252 0.86256 1.13251 0.85919 0.97037 0.87014 1.28886 1.03765 1.05103 0.44624 0.22595 0.39196 1.15960 0.83050 0.87263 0.72196 0.92978 1.09358 0.95239 -0.07370 0.21464 0.30903 1.15919 0.83109 0.83116 0.72371 0.98770 0.97210 1.15488 0.18500 0.10504 0.47517 1.15903 0.83141 0.81758 0.72809 0.94527 0.99867 1.21924 0.16701 0.21157 0.54407 1.17434 0.81381 0.74939 0.39648 0.89557 0.90844 0.79528 -0.10949 -0.29270 0.18092 1.17424 0.81420 0.72296 0.64355 0.86432 0.88902 0.92894 0.07229 0.15285 0.22183 1.17429 0.81426 0.72137 0.63562 0.86948 0.88393 0.90188 0.10943 0.13081 0.17699 1.17430 0.81428 0.72336 0.62883 0.89644 0.84878 0.90590 0.18686 0.05161 0.18230 1.17425 0.81422 0.72230 0.65342 0.84908 0.90321 0.92480 0.06594 0.15493 0.18450 1.17442 0.81385 0.72749 0.77902 0.87044 0.85590 0.83497 0.04389 0.00112 0.32368 1.17422 0.81391 0.74249 0.42631 0.91660 0.87833 0.85925 -0.04423 -0.18327 0.25590 1.17436 0.81392 0.74157 0.69213 0.87046 0.88630 0.81645 0.03465 0.15004 0.26580 1.17453 0.81389 0.78634 0.22781 0.82760 0.89994 0.76249 0.11732 0.08867 0.17596 1.17438 0.81442 0.78040 0.17378 0.86758 0.85819 0.81354 -0.00408 0.19698 0.16549 0.51070 0.26679 0.50962 0.23807 0.51464 0.27557 0.51308 0.28199 0.51498 0.27643 0.51317 0.27588 0.51036 0.26533 0.51152 0.26289 0.48785 0.18725 0.48406 0.16517 0.49224 0.18769 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 S 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 0.275393 -0.273898 -0.010410 -0.425038 -0.621949 0.487965 -0.484200 -0.418072 -0.412667 -0.446646 -0.424783 0.160499 -0.445678 0.125458 0.159316 0.222507 0.252304 0.209799 0.204925 0.208595 0.210945 0.224307 0.225589 0.324898 0.350765 0.320074 0.00000 1.19008398e+00 1.68568252e-01 -4.42737596e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0249 0.4285 -0.0113 3.0551 -55.0056 -106.0334 -97.0424 -4.0650 -0.1624 -0.1814 31.0215 -20.0063 -11.0152 -4.0650 -0.1624 -0.1814 179.1124 -25.0788 -2.0789 3.3900 -25.2675 -1.0732 1.0516 -19.1566 -0.3670 -0.5724 -2539.2211 -1386.6747 -139.9673 -21.0444 -7.1968 29.2396 -9.8620 -0.4407 -3.4370 -712.9762 -639.2266 -237.9467 4.3741 2.8512 2.1807 0 -1024.3587638 5.22E-9 1.143E-4 23.0637538,-14.8741951,-8.1895587,-3.0222596,-0.1207084,-0.1348505 C01 [X(C10H11N3O1S1)] 1.190084 0.1685683 -0.0044274 @ 0.000102108 -0.000201061 -0.000127694 -0.000072269 0.000054172 0.000079483 0.000204187 -0.000222068 -0.000000340 -0.000243579 -0.000391184 0.000035179 -0.000173549 0.000007952 0.000011063 -0.000000865 0.000007895 -0.000076826 -0.000048536 0.000061442 -0.000006522 0.000080266 0.000038119 -0.000055029 0.000041146 -0.000036857 0.000027597 0.000183259 0.000000383 0.000043048 -0.000064691 0.000028875 0.000096611 0.000041752 -0.000118051 0.000043401 -0.000271366 0.000265747 0.000091848 0.000216140 0.000022727 -0.000181228 -0.000013949 0.000501899 0.000029666 0.000030678 -0.000039449 -0.000003705 -0.000009505 -0.000010986 -0.000007890 -0.000019715 -0.000014939 -0.000002866 -0.000017185 -0.000017456 0.000017797 -0.000012171 -0.000021238 -0.000000798 -0.000023904 -0.000010742 -0.000017208 -0.000038776 0.000019780 0.000004888 -0.000014106 -0.000016561 -0.000006166 0.000048822 0.000084425 0.000001557 0.000062857 -0.000006968 0.000001690 0.000012952 0.000014144 0.000002444 210.1914999999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:26SO1N2NNC3CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s3s12;s2s4s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000290197 EM64L-G09RevD.01 12-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11N3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1914999999999 0 1 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:26SO1N2NNC3CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s3s12;s2s4s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16942.inp" -scrdir="/scratch/" chk=000290197-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 000290197 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 32 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 31.9720718 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| 0.000492 0.000116 0.004415 0.001181 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.437956e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1078.2465275905 180 416 180 58 58 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 0 210.1914999999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:26SO1N2NNC3CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s3s12;s2s4s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.123299 0.000000 2.780256 4.194546 0.000000 4.470096 2.335435 2.392389 0.000000 5.124348 4.715115 2.344103 2.382339 0.000000 2.682336 3.149352 3.727254 3.814804 5.612637 0.000000 4.145648 3.162514 5.110305 4.649070 6.751199 1.518129 0.000000 4.654904 4.670739 6.236911 6.096989 8.084346 2.532075 1.548483 0.000000 4.229271 5.635901 6.332783 6.684793 8.413635 2.888107 2.560237 1.547850 0.000000 2.913342 5.707310 5.362848 6.214691 7.604619 2.579278 3.071628 2.558648 1.553303 0.000000 1.829422 4.484837 3.911060 4.731889 6.111672 1.383808 2.534365 2.839658 2.502046 1.507487 0.000000 2.665444 2.457981 2.498184 2.410475 4.181458 1.450274 2.641185 3.914055 4.321062 3.815255 2.359468 0.000000 1.804330 3.674187 1.371607 2.669774 3.566591 2.405140 3.856151 4.896776 4.965409 4.041479 2.561856 1.416426 0.000000 4.042960 1.269055 2.932792 1.446366 3.745619 2.609881 3.232392 4.713394 5.415809 5.154907 3.761959 1.452769 2.457862 0.000000 3.986843 3.631643 1.339588 1.390587 1.380326 4.232845 5.387624 6.707279 7.046158 6.287615 4.784280 2.801742 2.289561 2.513561 0.000000 4.679660 3.158014 5.453614 4.795807 6.948949 2.153025 1.108842 2.192444 2.941442 3.663488 3.160230 3.034160 4.276191 3.399542 5.622622 0.000000 4.774449 2.651593 5.301258 4.439827 6.670777 2.157816 1.104586 2.202691 3.516333 3.989365 3.339197 2.850921 4.182586 3.019629 5.360511 1.759554 0.000000 5.723829 5.108735 7.194627 6.816522 8.927170 3.474806 2.184064 1.106237 2.191149 3.518227 3.901385 4.784649 5.877202 5.385378 7.559257 2.443861 2.602100 0.000000 4.776138 5.000495 6.384772 6.322777 8.235805 2.904975 2.184529 1.108732 2.177327 2.774417 3.088524 4.189063 5.078136 4.998381 6.881898 3.090675 2.462424 1.779965 0.000000 5.075858 6.658604 7.343059 7.759854 9.466142 3.949555 3.521104 2.196032 1.106261 2.185266 3.447672 5.387623 5.978532 6.483515 8.102265 3.896639 4.368605 2.499725 2.544829 0.000000 4.486283 5.658792 6.445431 6.725181 8.459192 3.128178 2.777535 2.179074 1.107822 2.184709 2.871886 4.456381 5.119609 5.474623 7.111496 2.729679 3.832527 2.546319 3.090199 1.782904 0.000000 3.271990 6.261348 5.769931 6.715886 8.019415 3.208537 3.664946 2.939096 2.192971 1.110060 2.158112 4.369795 4.502988 5.699489 6.733597 4.448969 4.397223 3.890000 2.724647 2.436910 3.088254 0.000000 3.050680 6.489395 5.678651 6.794771 7.973949 3.376340 3.981522 3.507712 2.194735 1.107497 2.165621 4.460742 4.447943 5.846554 6.715535 4.382392 4.973003 4.355884 3.828960 2.594079 2.441356 1.775143 0.000000 5.494118 2.470444 3.318240 1.024874 2.609220 4.653425 5.282750 6.776642 7.488124 7.134685 5.675470 3.321166 3.694607 2.081969 2.115516 5.339651 4.925683 7.396279 7.007616 8.560971 7.498497 7.639034 7.748089 0.000000 5.170899 5.615619 2.503037 3.286909 1.017165 6.118564 7.378778 8.626884 8.815637 7.862508 6.413589 4.747387 3.861566 4.556167 2.050850 7.618827 7.388116 9.530624 8.750477 9.839176 8.875482 8.232902 8.129855 3.616876 0.000000 6.047365 4.831972 3.282657 2.628712 1.015410 6.245804 7.243141 8.647660 9.097516 8.397817 6.892204 4.795566 4.401201 4.074521 2.114994 7.377139 7.048759 9.420175 8.810890 10.165655 9.118466 8.830313 8.819978 2.442317 1.759851 0.000000 C10H11N3OS 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 0 210.1914999999999 AuxInfo=1/0/N:8,9,7,10,6,11,12,14,13,15,5,4,3,2,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.1/rA:26SO1N2NNC3CCCCC3C3C3C3C3HHHHHHHHHHH/rB:;;;;;s6;s7;s8;s9;s1s6s10;s6;s1s3s12;s2s4s12;s3s4s5;s7;s7;s8;s8;s9;s9;s10;s10;s4;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0606509 0.3831373 0.2848829 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= 6786 NPrTT= 34277 LenC2= 6181 LenP2D= 20689. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -1023.98845268003 -1023.60869366870 0.379759011328 -1024.13909880728 -0.530405138576 -1024.25548133886 -0.116382531581 -1024.32363558007 -0.068154241214 -1024.35551511464 -0.031879534568 -1024.35850134761 -0.002986232970 -1024.35878501242 -0.000283664815 -1024.35882675668 -0.000041744261 -1024.35883192876 -0.000005172075 -1024.35878088578 0.000051042975 -1024.35878048495 0.000000400839 -1024.35878106450 -0.000000579553 -1024.35878108984 -0.000000025345 -1024.35878112729 -0.000000037448 -1024.35878112974 -0.000000002450 -1024.35878112979 -0.000000000051 -1024.35878112978 0.000000000015 -1024.35878113 18 1.020320493750e+03 -4.562344389377e+03 1.439418586906e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 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= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662805. 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= 16290 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= 8.74D-15 1.23D-09 XBig12= 5.21D+02 1.67D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.74D-15 1.23D-09 XBig12= 1.95D+02 2.80D+00. 78 vectors produced by pass 2 Test12= 8.74D-15 1.23D-09 XBig12= 9.60D-01 9.77D-02. 78 vectors produced by pass 3 Test12= 8.74D-15 1.23D-09 XBig12= 1.17D-03 5.05D-03. 55 vectors produced by pass 4 Test12= 8.74D-15 1.23D-09 XBig12= 2.89D-07 4.54D-05. 12 vectors produced by pass 5 Test12= 8.74D-15 1.23D-09 XBig12= 3.92D-11 5.90D-07. 2 vectors produced by pass 6 Test12= 8.74D-15 1.23D-09 XBig12= 4.29D-15 7.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 381 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 222.860 5.039 158.290 0.283 1.202 73.954 404.900 19.169 378.136 1.782 5.921 121.110 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1289.200S 2018-04-12T15:00:38.000+02:00 -88.10680 -18.73484 -14.05938 -14.04274 -14.00393 -10.03676 -10.01044 -9.96825 -9.92514 -9.91353 -9.90914 -9.90518 -9.89428 -9.88901 -9.88893 -7.70829 -5.73024 -5.72576 -5.71949 -0.96042 -0.92590 -0.84967 -0.83618 -0.79307 -0.73318 -0.69931 -0.66359 -0.65389 -0.60666 -0.58689 -0.56449 -0.53826 -0.52137 -0.49294 -0.48607 -0.46684 -0.44988 -0.41955 -0.41697 -0.39958 -0.37740 -0.37138 -0.35704 -0.35130 -0.34953 -0.34060 -0.33916 -0.31671 -0.31466 -0.28316 -0.28071 -0.27260 -0.25100 -0.24615 -0.23440 -0.21620 -0.20991 -0.17334 -0.05907 -0.03737 -0.00044 0.00621 0.02506 0.05581 0.06802 0.08749 0.09563 0.10111 0.11322 0.12494 0.12794 0.14511 0.15173 0.15675 0.16686 0.17460 0.18571 0.18941 0.19349 0.20219 0.20761 0.22315 0.23333 0.24100 0.24469 0.25596 0.27371 0.27791 0.28065 0.29566 0.29967 0.30816 0.31777 0.31989 0.33295 0.34336 0.34444 0.34816 0.35913 0.37140 0.38049 0.38613 0.39794 0.40760 0.42400 0.42966 0.44079 0.45944 0.46747 0.47179 0.47794 0.48899 0.49576 0.50334 0.52008 0.53936 0.54305 0.55740 0.56785 0.58013 0.59876 0.62287 0.63634 0.64705 0.67488 0.68627 0.71531 0.74698 0.75186 0.78448 0.79029 0.80303 0.81545 0.82954 0.87848 0.89740 0.89946 0.91753 0.95332 0.95452 0.97790 0.98855 1.00097 1.04768 1.06667 1.08942 1.10537 1.11938 1.12849 1.14184 1.15176 1.16882 1.20032 1.22720 1.29190 1.31926 1.41020 1.41531 1.44935 1.46963 1.73242 5.10593 5.13107 5.27708 7.52848 22.33374 22.41630 22.53357 22.57933 22.60556 22.61825 22.66004 22.68928 22.70478 22.80680 31.41905 31.46881 31.53894 41.57740 191.80683 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 S 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 0.275409 -0.273904 -0.010374 -0.424983 -0.621945 0.487924 -0.484167 -0.418085 -0.412656 -0.446613 -0.424787 0.160521 -0.445735 0.125443 0.159246 0.222508 0.252303 0.209800 0.204930 0.208589 0.210945 0.224305 0.225585 0.324895 0.350769 0.320077 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 S O N N N C C C C C C C C C C 0.275409 -0.273904 -0.010374 -0.100089 0.048902 0.487924 -0.009356 -0.003355 0.006878 0.003277 -0.424787 0.160521 -0.445735 0.125443 0.159246 0.00000 1.18705742e+00 -1.88870688e-01 5.86358817e-03 2.22859991e+02 5.03941249e+00 1.58290458e+02 2.83018230e-01 1.20213756e+00 7.39537026e+01 -0.0007 -0.0005 0.0016 7.1059 8.4540 12.2983 60.6835 93.9115 121.7930 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 60.6742 93.9068 121.7910 162.7896 170.6181 189.5032 246.9857 257.8738 285.5185 303.9361 341.9527 350.2679 354.0823 405.6949 453.9548 483.5716 495.8807 529.6231 553.4189 574.8614 599.6990 602.5364 634.4467 681.9131 697.7297 764.2589 777.0941 817.8321 843.7724 887.1304 900.2757 943.4956 957.3429 997.2501 1008.4024 1033.7830 1080.5988 1093.1214 1131.4188 1134.9328 1167.5573 1182.0727 1237.5977 1255.3902 1298.9922 1312.7723 1323.6740 1328.5219 1342.9234 1346.3093 1409.0716 1453.1910 1461.3991 1466.6553 1472.0143 1473.2656 1483.4728 1577.1781 1585.0442 1624.0751 1645.8774 2960.1349 2977.5529 2980.6822 2984.5780 3016.1664 3042.9676 3047.8756 3055.4271 3507.5061 3561.2670 3712.5391 4.4952 3.3785 2.9025 5.2651 5.7259 5.6013 3.0883 1.1770 2.1519 3.2704 8.3840 3.8400 5.5146 6.7157 4.5632 3.6961 1.1855 3.6487 6.3969 5.1151 3.0671 4.6186 4.6935 4.7581 1.9308 5.2013 3.3765 1.5121 2.8429 7.3587 1.4766 4.5473 2.6150 3.2090 3.8440 1.7851 1.8665 1.8601 2.9395 1.2340 1.6644 2.8610 1.2843 1.2410 2.5540 1.6860 1.9472 1.5718 1.5442 1.5629 6.2082 1.1404 1.0868 1.1386 1.1185 5.5223 7.0237 2.3539 6.1487 1.8615 4.6074 1.0632 1.0695 1.0615 1.0629 1.0945 1.0958 1.0986 1.1013 1.0774 1.0454 1.1053 0.0098 0.0176 0.0254 0.0822 0.0982 0.1185 0.1110 0.0461 0.1034 0.1780 0.5776 0.2776 0.4074 0.6512 0.5540 0.5092 0.1718 0.6030 1.1543 0.9959 0.6499 0.9879 1.1131 1.3036 0.5538 1.7899 1.2014 0.5959 1.1925 3.4121 0.7051 2.3850 1.4121 1.8803 2.3030 1.1240 1.2841 1.3096 2.2170 0.9365 1.3368 2.3554 1.1590 1.1523 2.5392 1.7120 2.0101 1.6345 1.6408 1.6690 7.2624 1.4190 1.3675 1.4430 1.4279 7.0620 9.1070 3.4498 9.1016 2.8929 7.3536 5.4888 5.5867 5.5563 5.5783 5.8663 5.9785 6.0131 6.0575 7.8098 7.8113 8.9755 6.7317 0.1572 4.3971 5.4438 0.1368 0.2854 0.0968 98.2436 6.3838 3.0222 2.1447 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