Gaussian 09 GINC-KIMIK2030 CBGUSER 000233256 EM64L-G09RevD.01 19-Dec-2017 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 174.13449999999995 0 1 AuxInfo=1/0/N:11,7,5,14,12,13,9,10,4,6,3,8,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30121.inp" -scrdir="/scratch/" chk=000233256.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 000233256 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 16 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 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 8 8 29 30 4 6 8 15 5 16 17 7 18 19 9 10 11 20 21 12 22 13 23 24 25 26 14 27 14 28 31 1.2183 1.3976 1.0092 1.0051 1.5426 1.5106 1.5323 1.1236 1.5319 1.1078 1.1113 1.5352 1.1083 1.1066 1.4039 1.4025 1.5269 1.1079 1.108 1.3965 1.09 1.3981 1.0884 1.096 1.0959 1.0958 1.3991 1.0894 1.3978 1.0891 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A52 A53 A54 8 8 29 4 4 4 6 6 8 3 3 3 5 5 16 4 4 4 7 7 18 3 3 9 5 5 5 11 11 20 1 1 2 6 6 12 6 6 13 7 7 7 24 24 25 9 9 14 10 10 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 29 30 30 6 8 15 8 15 15 5 16 17 16 17 17 7 18 19 18 19 19 9 10 10 11 20 21 20 21 21 2 3 3 12 22 22 13 23 23 24 25 26 25 26 26 14 27 27 14 28 28 13 31 31 119.1397 122.6113 116.0274 111.3856 109.5847 107.9206 111.305 109.8941 106.5798 111.8246 109.8849 108.9721 110.4159 110.4763 105.0404 111.1852 109.9275 110.2351 109.8099 109.7306 105.813 120.5093 119.8697 119.6204 111.6569 109.8664 109.9052 109.7146 109.7471 105.7821 119.4825 124.6724 115.7435 120.0799 119.9705 119.9488 120.0516 120.276 119.6702 111.6204 111.1272 111.6604 107.3921 107.4252 107.3857 120.2215 119.8239 119.9544 120.2379 119.7876 119.9744 119.7884 120.0754 120.1359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D76 29 29 30 30 6 6 6 8 8 8 15 15 15 4 4 8 8 15 15 4 4 6 6 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 10 10 3 3 9 9 5 5 5 20 20 20 21 21 21 6 6 22 22 6 6 23 23 9 9 27 27 10 10 28 28 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 1 3 1 3 5 16 17 5 16 17 5 16 17 9 10 9 10 9 10 1 2 1 2 1 2 7 18 19 7 18 19 7 18 19 11 20 21 11 20 21 11 20 21 12 22 12 22 13 23 13 23 24 25 26 24 25 26 24 25 26 14 27 14 27 14 28 14 28 13 31 13 31 12 31 12 31 -6.8972 176.5983 -169.2806 14.2149 69.2393 -53.7469 -168.3387 -167.1542 69.8596 -44.7322 -51.4724 -174.4586 70.9496 68.6524 -111.063 -53.9708 126.3138 -171.8007 8.4839 7.5086 -176.1916 131.1625 -52.5377 -109.0228 67.2771 179.9337 -58.2548 58.0124 -57.3819 64.4295 -179.3032 58.3752 -179.8134 -63.5461 -179.8571 58.1781 -57.824 58.263 -63.7018 -179.7038 -57.643 -179.6078 64.3901 -179.8424 -0.17 -0.1263 179.5461 179.7875 0.3259 0.0696 -179.392 -59.9277 -179.7856 60.3375 62.1245 -57.7334 -177.6103 177.9482 58.0903 -61.7866 0.0336 179.8851 -179.6388 0.2126 0.0801 -179.7944 179.545 -0.3295 0.116 179.9271 -179.7352 0.0759 -0.173 -179.9839 179.7013 -0.1097 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 186 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6541 LenP2D= 21960. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.00D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00080 0.00160 0.00279 0.00322 0.00405 0.00563 0.01570 0.01670 0.01701 0.02051 0.02081 0.02090 0.02107 0.02113 0.02115 0.02119 0.02144 0.03151 0.03477 0.03493 0.03588 0.03920 0.04753 0.04805 0.04851 0.05399 0.05493 0.05565 0.06298 0.08337 0.08380 0.08480 0.12162 0.12232 0.12274 0.14688 0.15889 0.15971 0.15996 0.16000 0.16000 0.16001 0.16005 0.16018 0.16109 0.17919 0.20061 0.21903 0.21979 0.22003 0.22008 0.22552 0.23523 0.24702 0.24840 0.26403 0.28405 0.29044 0.29448 0.29888 0.30593 0.31363 0.32015 0.32568 0.32811 0.32819 0.32845 0.32888 0.33210 0.34139 0.34171 0.34475 0.34842 0.34903 0.34945 0.35028 0.35454 0.41571 0.41672 0.43737 0.45193 0.45820 0.45907 0.46675 0.46883 0.48825 0.80281 RFO step: Lambda=-4.46989035D-08. 1 2 3 0.00203526 0.00000231 0.00000000 0.00000178 0.00000045 0.00000045 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 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 A52 A53 A54 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 D76 2.39432 2.61176 1.92696 1.92596 2.94212 2.88570 2.94200 2.10005 2.91485 2.09453 2.08924 2.92221 2.09555 2.09942 2.68797 2.68129 2.91712 2.09638 2.09562 2.66798 2.07234 2.67279 2.07339 2.09098 2.08923 2.09093 2.67490 2.07114 2.67086 2.07085 2.07048 2.06646 2.12014 2.09609 1.97456 1.91381 1.86236 2.00021 1.88446 1.81614 1.97231 1.91076 1.87586 1.91379 1.92729 1.86018 1.96652 1.92103 1.90690 1.90464 1.90431 1.85717 2.11079 2.10903 2.06332 1.96970 1.90394 1.90670 1.91155 1.91382 1.85455 2.12540 2.12450 2.03224 2.10999 2.08667 2.08652 2.11331 2.08071 2.08914 1.93660 1.94572 1.93710 1.88207 1.87827 1.88137 2.09894 2.09104 2.09320 2.09591 2.09169 2.09558 2.08490 2.09884 2.09945 0.00639 -3.08693 -3.10172 0.08814 1.15231 -0.98622 -3.00008 -2.87424 1.27042 -0.74344 -0.91748 -3.05600 1.21332 1.04031 -2.09135 -1.17135 1.98018 3.09723 -0.03442 0.64968 -2.54016 2.89225 -0.29759 -1.33708 1.75627 -3.13464 -1.00445 1.02882 -0.99781 1.13239 -3.11752 1.04685 -3.10614 -1.07287 -3.13233 1.02189 -0.99849 1.01144 -1.11752 -3.13791 -1.01115 -3.14011 1.12269 -3.12975 0.00955 0.00216 3.14146 3.12888 -0.00609 -0.00304 -3.13801 -1.03701 -3.13510 1.05055 1.08766 -1.01043 -3.10797 3.11634 1.01825 -1.07929 -0.00033 3.14044 -3.13962 0.00115 0.00207 -3.13611 3.13701 -0.00118 -0.00070 3.13875 -3.14147 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-0.00097 -0.00126 0.00274 0.00243 0.00296 0.00265 0.00286 0.00255 -0.00079 -0.00080 -0.00087 -0.00078 -0.00079 -0.00087 -0.00094 -0.00095 -0.00102 -0.00081 -0.00083 -0.00078 -0.00076 -0.00078 -0.00073 -0.00066 -0.00068 -0.00063 -0.00030 -0.00031 -0.00001 -0.00002 0.00032 0.00027 0.00003 -0.00001 -0.00049 -0.00047 -0.00047 -0.00044 -0.00043 -0.00042 -0.00047 -0.00046 -0.00046 0.00001 -0.00005 0.00002 -0.00004 -0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00011 0.00004 -0.00005 0.00004 0.00012 0.00002 0.00011 2.39425 2.61178 1.92696 1.92592 2.94206 2.88564 2.94197 2.10011 2.91488 2.09454 2.08925 2.92222 2.09555 2.09941 2.68796 2.68131 2.91711 2.09638 2.09561 2.66800 2.07233 2.67280 2.07337 2.09096 2.08923 2.09091 2.67489 2.07113 2.67084 2.07085 2.07048 2.06641 2.12022 2.09607 1.97474 1.91387 1.86231 2.00010 1.88453 1.81595 1.97241 1.91078 1.87592 1.91368 1.92730 1.86009 1.96658 1.92096 1.90700 1.90463 1.90430 1.85709 2.11084 2.10898 2.06332 1.96975 1.90396 1.90665 1.91153 1.91384 1.85452 2.12549 2.12444 2.03220 2.10998 2.08668 2.08652 2.11331 2.08071 2.08914 1.93662 1.94574 1.93712 1.88203 1.87827 1.88134 2.09895 2.09107 2.09317 2.09591 2.09171 2.09557 2.08490 2.09884 2.09944 0.00617 -3.08683 -3.10157 0.08861 1.15109 -0.98737 -3.00118 -2.87540 1.26932 -0.74448 -0.91884 -3.05731 1.21208 1.03925 -2.09270 -1.17256 1.97867 3.09627 -0.03568 0.65243 -2.53772 2.89521 -0.29494 -1.33422 1.75882 -3.13543 -1.00525 1.02795 -0.99859 1.13159 -3.11839 1.04591 -3.10709 -1.07389 -3.13314 1.02107 -0.99927 1.01067 -1.11831 -3.13865 -1.01181 -3.14078 1.12206 -3.13004 0.00924 0.00215 3.14143 3.12920 -0.00581 -0.00301 -3.13802 -1.03750 -3.13557 1.05008 1.08721 -1.01086 -3.10839 3.11586 1.01779 -1.07974 -0.00032 3.14039 -3.13960 0.00111 0.00203 -3.13614 3.13701 -0.00116 -0.00072 3.13864 -3.14143 -0.00207 -0.00012 -3.13948 3.13804 -0.00132 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000059 0.000012 0.009037 0.002035 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.099992e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 11 11 12 12 13 13 14 8 8 29 30 4 6 8 15 5 16 17 7 18 19 9 10 11 20 21 12 22 13 23 24 25 26 14 27 14 28 31 1.267 1.3821 1.0197 1.0192 1.5569 1.527 1.5568 1.1113 1.5425 1.1084 1.1056 1.5464 1.1089 1.111 1.4224 1.4189 1.5437 1.1094 1.109 1.4118 1.0966 1.4144 1.0972 1.1065 1.1056 1.1065 1.4155 1.096 1.4134 1.0958 1.0957 -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 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 A52 A53 A54 8 8 29 4 4 4 6 6 8 3 3 3 5 5 16 4 4 4 7 7 18 3 3 9 5 5 5 11 11 20 1 1 2 6 6 12 6 6 13 7 7 7 24 24 25 9 9 14 10 10 14 12 12 13 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 29 30 30 6 8 15 8 15 15 5 16 17 16 17 17 7 18 19 18 19 19 9 10 10 11 20 21 20 21 21 2 3 3 12 22 22 13 23 23 24 25 26 25 26 26 14 27 27 14 28 28 13 31 31 118.3997 121.4752 120.0973 113.1338 109.653 106.7056 114.6036 107.9719 104.0569 113.0052 109.4788 107.4786 109.652 110.4254 106.5802 112.6734 110.0667 109.2574 109.1277 109.1091 106.4077 120.9396 120.8386 118.2195 112.8557 109.0877 109.2457 109.5237 109.6539 106.2578 121.7766 121.725 116.4387 120.8935 119.5574 119.549 121.0838 119.216 119.6991 110.959 111.4816 110.9878 107.8344 107.6171 107.7943 120.2604 119.808 119.9316 120.0867 119.8451 120.0679 119.456 120.2545 120.2894 -DE/DX = 0.0|-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 = -0.0001|-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 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 29 29 30 30 6 6 6 8 8 8 15 15 15 4 4 8 8 15 15 4 4 6 6 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 3 3 10 10 3 3 9 9 5 5 5 20 20 20 21 21 21 6 6 22 22 6 6 23 23 9 9 27 27 10 10 28 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 8 8 8 8 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 1 3 1 3 5 16 17 5 16 17 5 16 17 9 10 9 10 9 10 1 2 1 2 1 2 7 18 19 7 18 19 7 18 19 11 20 21 11 20 21 11 20 21 12 22 12 22 13 23 13 23 24 25 26 24 25 26 24 25 26 14 27 14 27 14 28 14 28 13 31 13 31 12 31 12 0.3663 -176.868 -177.7156 5.0502 66.0224 -56.5061 -171.8918 -164.6818 72.7897 -42.596 -52.5675 -175.0961 69.5183 59.6052 -119.8255 -67.1135 113.4559 177.4585 -1.9722 37.224 -145.5402 165.7136 -17.0506 -76.6092 100.6266 -179.6019 -57.5508 58.9473 -57.1701 64.881 -178.6208 59.98 -177.9689 -61.4708 -179.4693 58.5503 -57.2094 57.9511 -64.0293 -179.789 -57.9344 -179.9148 64.3255 -179.3212 0.547 0.124 179.9922 179.2718 -0.3487 -0.174 -179.7945 -59.4165 -179.628 60.1919 62.3181 -57.8934 -178.0735 178.5529 58.3415 -61.8386 -0.0188 179.9339 -179.887 0.0657 0.1186 -179.6861 179.7373 -0.0674 -0.0401 179.837 -179.9927 -0.1156 -0.0091 -179.8862 179.7952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13449999999995 AuxInfo=1/0/N:11,7,5,14,12,13,9,10,4,6,3,8,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.261309 0.000000 2.440501 2.482188 0.000000 2.783820 3.795338 1.542642 0.000000 4.276907 5.014769 2.546323 1.531947 0.000000 3.540762 2.938749 1.510599 2.522126 3.110375 0.000000 5.139994 6.302499 3.908584 2.530563 1.535249 4.492255 0.000000 1.218320 1.397578 1.532251 2.512403 3.873563 2.512301 5.032435 0.000000 3.821619 3.402139 2.531015 3.165783 3.915314 1.403876 5.035135 3.032849 0.000000 4.766724 3.757115 2.521719 3.532670 3.610167 1.402475 5.060960 3.636319 2.425710 0.000000 6.582730 7.542772 5.079770 3.891463 2.533503 5.472310 1.526900 6.357830 6.091277 5.714538 0.000000 5.172599 4.462592 3.813208 4.441826 4.927294 2.426185 5.990556 4.348887 1.396512 2.797015 6.848808 0.000000 5.904866 4.739592 3.808104 4.710394 4.689405 2.426018 6.012356 4.789566 2.796513 1.398121 6.516714 2.419661 0.000000 6.076318 5.038215 4.314978 5.084225 5.258146 2.804397 6.428853 5.080724 2.423799 2.424267 7.045310 1.399134 1.397836 0.000000 3.057618 2.783578 1.123635 2.170024 2.704200 2.167862 4.145786 2.143110 3.449424 2.601744 5.121287 4.591301 3.996613 4.811626 0.000000 2.917092 4.113294 2.183931 1.107818 2.181316 2.726348 2.764341 2.837849 2.841245 3.918184 4.189691 4.071996 4.883350 4.949867 3.094594 0.000000 2.478024 3.983772 2.174734 1.111314 2.184720 3.464728 2.774590 2.622489 4.095725 4.482633 4.195860 5.434323 5.731748 6.133027 2.564192 1.761034 0.000000 4.843421 5.217700 2.780748 2.175438 1.108293 2.762897 2.176830 4.243154 3.488590 3.005709 2.768900 4.251268 3.865789 4.415119 3.008382 2.549889 3.101914 0.000000 4.597404 5.127322 2.782938 2.178125 1.106636 3.505433 2.174573 4.110674 4.578966 3.725128 2.762094 5.580932 4.907040 5.722436 2.469862 3.099555 2.550458 1.766743 0.000000 5.219605 6.499935 4.201586 2.763062 2.177257 4.603350 1.107896 5.204963 4.830946 5.327584 2.167985 5.712147 6.136835 6.311218 4.694496 2.533372 3.099395 2.538143 3.092611 0.000000 4.984683 6.422563 4.199692 2.760868 2.177803 5.081986 1.107960 5.091874 5.665878 5.764504 2.168450 6.758586 6.841662 7.285843 4.367116 3.080567 2.540575 3.095202 2.541328 1.767123 0.000000 3.312598 3.407707 2.738679 3.084297 4.117214 2.165126 5.034441 2.847482 1.089984 3.414410 6.260934 2.158270 3.886479 3.410671 3.816649 2.479711 3.840171 3.911644 4.896906 4.684919 5.529651 0.000000 5.047296 4.022274 2.728724 3.730599 3.589437 2.165779 5.082402 3.913405 3.415153 1.088366 5.594083 3.885332 2.155402 3.407430 2.338903 4.373834 4.549666 3.118412 3.374198 5.562699 5.711340 4.318093 0.000000 7.000190 7.724326 5.245348 4.223132 2.802431 5.331083 2.183072 6.631166 5.871851 5.403970 1.095987 6.425383 6.001430 6.488206 5.332230 4.426144 4.767691 2.583614 3.121555 2.538247 3.092332 6.169171 5.353936 0.000000 7.290545 8.445488 6.011747 4.701069 3.491524 6.442480 2.176858 7.198843 6.949380 6.761672 1.095906 7.695994 7.527159 7.966365 6.111995 4.863575 4.873358 3.777095 3.773341 2.502868 2.505647 7.014836 6.681236 1.766419 0.000000 6.829284 7.663124 5.247602 4.224343 2.806174 5.753412 2.183438 6.546056 6.579078 5.839899 1.095814 7.374448 6.724987 7.443490 5.050883 4.762252 4.426867 3.136270 2.581220 3.092084 2.537088 6.835292 5.513502 1.766720 1.766208 0.000000 5.706171 5.139766 4.685848 5.174435 5.733524 3.412455 6.640380 5.036331 2.156414 3.886364 7.527090 1.089352 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13242 0.85927 0.97079 0.82969 1.17999 1.19472 1.04195 0.35720 0.34937 0.29605 1.15914 0.83124 0.82791 0.72530 1.00396 1.02233 1.11797 0.24157 0.26275 0.42452 1.17425 0.81395 0.72029 0.64873 0.88685 0.85928 0.91297 0.06493 0.05005 0.20646 1.17428 0.81416 0.72303 0.64537 0.86838 0.90190 0.89341 0.12822 0.13737 0.15430 1.17428 0.81421 0.72382 0.61209 0.88593 0.89167 0.88746 0.09168 0.12178 0.14507 1.17437 0.81394 0.75500 0.38364 0.84250 0.83274 0.92401 0.02225 0.05534 -0.28480 1.17428 0.81426 0.72436 0.60279 0.87995 0.88747 0.89371 0.11531 0.10624 0.15654 1.17455 0.81395 0.79139 0.25271 0.81666 0.88600 0.78225 0.07591 0.14749 0.11512 1.17434 0.81400 0.75138 0.53588 0.85801 0.84700 0.93056 0.13763 0.16808 0.16781 1.17436 0.81402 0.75197 0.53738 0.85984 0.84164 0.93042 0.17143 0.17390 0.20670 1.17423 0.81433 0.72631 0.67410 0.91627 0.89418 0.90880 0.21941 0.17653 0.20828 1.17438 0.81410 0.75529 0.52200 0.85304 0.83238 0.93658 0.12140 0.12158 0.11030 1.17439 0.81411 0.75550 0.51331 0.85106 0.83779 0.93258 0.11312 0.16479 0.07269 1.17438 0.81414 0.75469 0.52621 0.86399 0.84510 0.91337 0.18707 0.19379 -0.02111 0.50616 0.25353 0.51391 0.27026 0.50850 0.25377 0.51411 0.27349 0.51495 0.30440 0.51457 0.28656 0.51441 0.28672 0.51804 0.22943 0.52010 0.23420 0.51500 0.27071 0.51558 0.26573 0.51533 0.27239 0.51908 0.24991 0.51945 0.24971 0.49559 0.18340 0.49935 0.18074 0.51920 0.24665 2.6211 -1.5074 1.7491 3.4931 -80.8154 -90.2375 -81.9694 5.6018 -2.2844 5.0450 3.5254 -5.8967 2.3714 5.6018 -2.2844 5.0450 84.5975 -21.7184 -2.7861 70.5588 -7.7148 -2.8372 34.1985 -15.3354 13.8753 -8.9345 -2622.9588 -1633.8373 -415.5633 -150.8018 20.5612 -4.2875 133.3777 9.2370 98.6669 -658.5028 -500.4700 -370.9855 50.1844 -7.6856 -45.4269 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 0 174.13449999999995 AuxInfo=1/0/N:11,7,5,14,12,13,9,10,4,6,3,8,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315127 0.000000 2.470544 2.499986 0.000000 2.887765 3.733743 1.556900 0.000000 4.307863 5.042259 2.584614 1.542474 0.000000 3.763273 2.838744 1.527045 2.573696 3.159600 0.000000 5.234753 6.297893 3.965514 2.570874 1.546369 4.568185 0.000000 1.267020 1.382083 1.556839 2.545205 3.921862 2.595224 5.101741 0.000000 4.365577 3.246335 2.566828 3.163508 3.834505 1.422410 4.968515 3.255261 0.000000 4.822611 3.691325 2.562510 3.671961 3.823538 1.418877 5.304030 3.644925 2.438257 0.000000 6.649760 7.602794 5.159201 3.950772 2.574591 5.559145 1.543671 6.446626 6.007303 5.996265 0.000000 5.723695 4.300311 3.867264 4.479745 4.888210 2.465508 5.961969 4.564276 1.411834 2.818491 6.790813 0.000000 6.083232 4.649224 3.867620 4.855505 4.881748 2.466960 6.246597 4.853633 2.822010 1.414378 6.782297 2.443118 0.000000 6.467582 4.908940 4.382468 5.189078 5.340963 2.855474 6.541263 5.233564 2.451747 2.449961 7.151246 1.415496 1.413358 0.000000 2.828525 3.024826 1.111299 2.157225 2.730920 2.148039 4.185601 2.121125 3.456746 2.602573 5.190524 4.613103 4.015131 4.840943 0.000000 3.240718 3.888434 2.191642 1.108380 2.181206 2.797717 2.795941 2.887537 2.848602 4.081040 4.240848 4.133824 5.066478 5.092827 3.079843 0.000000 2.434361 3.959391 2.163377 1.105576 2.189016 3.494376 2.828908 2.608786 4.123818 4.565499 4.261963 5.490918 5.833265 6.225021 2.517247 1.774868 0.000000 4.949282 5.208937 2.818671 2.186938 1.108918 2.811467 2.178245 4.307177 3.358400 3.269529 2.799302 4.168297 4.098742 4.492936 3.039569 2.553765 3.105776 0.000000 4.464531 5.281517 2.817824 2.178034 1.110967 3.535072 2.179523 4.138255 4.509323 3.901107 2.799682 5.539253 5.057764 5.777348 2.502467 3.095855 2.530055 1.777622 0.000000 5.442886 6.386460 4.249025 2.799361 2.178048 4.684123 1.109355 5.279868 4.758763 5.577960 2.181330 5.687204 6.391263 6.443443 4.722263 2.566304 3.160254 2.529635 3.093196 0.000000 5.005034 6.445263 4.248728 2.791118 2.179802 5.151407 1.108954 5.142401 5.629321 5.971820 2.182711 6.755921 7.046350 7.396987 4.397603 3.102914 2.594860 3.092651 2.534587 1.774619 0.000000 4.056502 3.252440 2.771441 3.013172 3.936746 2.182845 4.843215 3.148714 1.096637 3.434792 6.047693 2.173247 3.918618 3.441673 3.832451 2.370842 3.840940 3.668526 4.759512 4.460588 5.391386 0.000000 4.889114 4.008871 2.759960 3.902903 3.912114 2.176414 5.434995 3.831788 3.433583 1.097191 6.022892 3.915669 2.177613 3.441684 2.332465 4.560685 4.641440 3.517689 3.673350 5.909935 6.006565 4.343443 0.000000 7.112158 7.748496 5.315393 4.275698 2.837600 5.405305 2.197546 6.721070 5.748724 5.695929 1.106497 6.324402 6.277253 6.574915 5.394532 4.472783 4.825280 2.608974 3.157478 2.548364 3.108585 5.907569 5.811063 0.000000 7.385923 8.484379 6.098165 4.768450 3.538216 6.542288 2.203445 7.294142 6.876870 7.056305 1.105574 7.649990 7.813125 8.091653 6.187409 4.922989 4.954634 3.814100 3.817596 2.527297 2.531932 6.803275 7.117950 1.787723 0.000000 6.785257 7.803194 5.321228 4.274677 2.844094 5.823938 2.197892 6.618358 6.497594 6.092080 1.106472 7.311693 6.954477 7.523766 5.117850 4.806007 4.476595 3.166794 2.615743 3.107881 2.547410 6.647207 5.918090 1.785973 1.787246 0.000000 6.379143 4.964284 4.741194 5.184544 5.635535 3.454808 6.532630 5.293270 2.175517 3.914481 7.370263 1.096001 3.437470 2.180144 5.584410 4.637434 6.165115 4.923772 6.399740 6.088420 7.332094 2.497479 5.011663 6.870359 8.134181 8.004630 0.000000 6.944244 5.495121 4.739619 5.752249 5.622141 3.455206 6.986206 5.731610 3.917837 2.178079 7.352418 3.438584 1.095849 2.179557 4.688743 6.061505 6.698360 4.815413 5.642556 7.221498 7.799662 5.014453 2.503333 6.789227 8.401626 7.412691 4.346489 0.000000 2.540699 1.019704 3.435077 4.552339 5.936532 3.853347 7.120072 2.071364 4.143078 4.667313 8.477314 5.127520 5.563506 5.767084 3.893477 4.653523 4.608162 6.177094 6.159437 7.182994 7.167003 4.019676 4.937686 8.680828 9.320444 8.673106 5.683082 6.371020 0.000000 3.232732 1.019174 2.661446 4.020898 5.157577 2.420044 6.497636 2.102331 2.723420 3.073107 7.702749 3.544407 3.823344 4.026833 3.193302 4.126763 4.485833 5.106022 5.425914 6.555167 6.807071 2.991430 3.544204 7.703500 8.632488 7.926608 4.248017 4.658841 1.766585 0.000000 7.535291 5.881624 5.478102 6.247980 6.321007 3.951122 7.450157 6.296893 3.445005 3.444436 7.950145 2.183320 2.181767 1.095651 5.914965 6.099512 7.297652 5.404900 6.760641 7.302987 8.356681 4.345918 4.348054 7.273587 8.858248 8.343527 2.514401 2.515020 6.683527 4.952951 0.000000 0.6964858 0.4824548 0.3241162 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 7021 NPrTT= 35325 LenC2= 6527 LenP2D= 21862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.325285327416 -596.349172910368 -0.023887582952 -596.561071773945 -0.211898863577 -596.432576963357 0.128494810588 -596.651479546008 -0.218902582651 -596.668281362647 -0.016801816639 -596.668726268874 -0.000444906227 -596.668812361351 -0.000086092478 -596.668824051742 -0.000011690390 -596.668659317314 0.000164734428 -596.668659169272 0.000000148041 -596.668659581121 -0.000000411849 -596.668659614064 -0.000000032943 -596.668659648309 -0.000000034245 -596.668659648930 -0.000000000621 -596.668659649006 -0.000000000076 -596.668659649010 -0.000000000004 -596.668659649 17 5.941501851135e+02 -3.131333279432e+03 1.069063146231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.03123331e+00 -5.93041235e-01 6.88136398e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 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 1 1 1 1 1 -0.043003553 0.031086118 -0.044438544 -0.002498194 -0.007183780 -0.000794775 -0.007166256 0.002535035 0.003588063 -0.004534352 0.005693518 0.000431275 0.001069475 -0.000584838 -0.004668810 -0.005584691 0.007165237 0.008463532 -0.000671755 0.000015906 -0.000257578 0.042485535 -0.011079358 0.038736517 -0.001793657 0.001550838 -0.005895964 0.000173058 -0.000873383 0.003582324 -0.004999718 -0.003186327 -0.001695780 0.003190054 -0.001266001 -0.010087099 0.004269081 -0.006036666 0.009215812 0.008013655 -0.007168970 -0.000462505 0.002882861 -0.002059573 -0.007514362 0.001039434 -0.000843930 0.000857910 0.002073409 -0.002190126 0.001416556 -0.000572617 -0.001055714 -0.000744465 -0.001509692 0.001727800 0.001855707 0.001386465 -0.000107736 -0.000363057 0.000168599 0.001111592 0.000622615 -0.001459421 0.002842580 -0.003440450 -0.002854779 0.001975021 0.004499595 0.005013759 -0.004592791 0.000024638 -0.005802953 -0.002816914 -0.002449288 -0.001229584 0.002495704 0.006403314 0.002031947 -0.000844062 -0.003975685 0.001792031 -0.002512779 0.003691882 -0.001831157 0.009771767 -0.005013365 0.006016140 -0.010190194 0.008768633 0.003906877 -0.003377974 -0.000356650 0.044438544 0.010236702 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -596.677199794248 -596.677248612576 -0.000048818328 -596.677248344067 0.000000268509 -596.677248785553 -0.000000441486 -596.677248818685 -0.000000033132 -596.677248831421 -0.000000012736 -596.677248831867 -0.000000000446 -596.677248831872 -0.000000000005 -596.677248831892 -0.000000000020 -596.677248832 9 5.935207520869e+02 -3.109142598276e+03 1.058318780825e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=118699053. IVT= 111528 IEndB= 111528 NGot= 939524096 MDV= 823504644 LenX= 823504644 LenY= 823473927 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= 15225 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 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 -18.728195 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0.464471 0.470328 0.480048 0.487278 0.489356 0.503180 0.518840 0.521125 0.531248 0.552909 0.570840 0.580688 0.606400 0.615922 0.627781 0.647688 0.666046 0.696664 0.734868 0.761696 0.794189 0.816589 0.834923 0.854913 0.872892 0.880436 0.906019 0.912039 0.935770 0.950151 0.964023 0.984873 1.007083 1.024253 1.027599 1.048602 1.050605 1.078620 1.089215 1.122200 1.127905 1.136283 1.158551 1.184131 1.198340 1.216645 1.255705 1.284048 1.326406 1.344617 1.406441 1.485237 1.511700 1.702859 22.313820 22.463354 22.535188 22.542258 22.549314 22.610792 22.635440 22.661525 22.671791 22.694287 22.698678 22.770013 31.460526 41.566312 29.117593 22.045550 15.958147 15.955214 15.956216 15.955883 15.955654 15.956271 15.954915 15.954562 15.957359 15.958903 15.958023 15.957708 2.482632 2.115880 1.499282 1.420330 1.423739 1.602464 1.540096 1.481031 1.413397 1.508046 1.576163 1.455414 1.284784 1.312342 1.049333 1.222230 1.390797 1.010322 1.334562 1.186504 1.194060 1.270256 1.335987 1.147025 1.873479 1.299686 1.078916 1.306890 1.307033 1.351124 1.212456 1.319686 1.343347 1.063046 1.205075 1.324967 1.932138 2.243859 1.408023 1.414712 2.098641 1.361441 1.613779 1.152780 1.030496 1.125997 1.146789 1.252037 1.040763 1.144189 1.193232 1.117029 1.126281 1.110704 1.230695 1.396342 1.414388 1.027209 1.179183 1.275754 1.205377 1.479130 1.619601 1.200975 1.227039 1.115117 1.445912 1.376182 1.329397 1.383103 1.353036 1.230749 1.410410 1.550302 1.362640 1.197344 1.639042 1.696531 1.742279 1.541969 1.620841 1.872431 1.634108 1.642003 1.737641 1.497975 1.836823 1.869547 1.637748 2.120976 2.164043 2.198710 2.475060 2.161413 2.094688 2.554027 1.966830 2.425752 2.184277 1.997968 2.662466 2.032127 1.830723 2.049687 2.649045 2.467346 2.069492 2.086187 2.105455 2.644667 2.211703 2.427557 2.533818 2.856283 2.503211 2.628577 2.962026 2.854950 2.944945 2.897237 2.934198 3.019062 2.940639 3.013785 2.975497 2.971108 2.986899 2.798700 2.575809 2.903085 2.579518 2.787665 2.762506 2.675898 2.584145 2.580137 2.557400 2.740135 2.763095 2.613190 3.175924 2.979023 2.940130 2.858253 2.937455 5.143406 57.408800 57.404362 57.410692 57.408948 57.406280 57.408218 57.398047 57.391969 57.389929 57.384856 57.382286 57.382103 80.074136 105.844611 5.935207520869D+02 PT1931.500S 2017-12-19T21:18:11.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O 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 H H H H H -0.211456 -0.616683 -0.337755 -0.440433 -0.347986 0.481016 -0.354933 0.143976 -0.384695 -0.461648 -0.712439 -0.241034 -0.229341 -0.251648 0.240309 0.215834 0.237731 0.212401 0.180649 0.198868 0.198867 0.252524 0.245698 0.214285 0.218690 0.212285 0.231009 0.230841 0.321013 0.319908 0.234147 0.00000 -9.91589 -9.91578 -9.91493 -9.91402 -9.91329 -9.88772 -9.88454 -9.88329 -9.87601 -0.94102 -0.82512 -0.78731 -0.73379 -0.70055 -0.68307 -0.66231 -0.62085 -0.55928 -0.55420 -0.54778 -0.51592 -0.50647 -0.48908 -0.47005 -0.42714 -0.42313 -0.40768 -0.39843 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1.34462 1.40644 1.48524 1.51170 1.70286 22.31382 22.46335 22.53519 22.54226 22.54931 22.61079 22.63544 22.66153 22.67179 22.69429 22.69868 22.77001 31.46053 41.56631 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 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 -18.72819 -14.01868 -10.00113 -9.92407 -9.91842 -9.91589 -9.91578 -9.91493 -9.91402 -9.91329 -9.88772 -9.88454 -9.88329 -9.87601 -0.94102 -0.82512 -0.78731 -0.73379 -0.70055 -0.68307 -0.66231 -0.62085 -0.55928 -0.55420 -0.54778 -0.51592 -0.50647 -0.48908 -0.47005 -0.42714 -0.42313 -0.40768 -0.39843 -0.38475 -0.37889 -0.37048 -0.36131 -0.35332 -0.34179 -0.33182 -0.32933 -0.31662 -0.30960 -0.29748 -0.28756 -0.28055 -0.27506 -0.27087 -0.23719 -0.23483 -0.22519 -0.19519 -0.04982 -0.04702 -0.01983 0.06420 0.08237 0.08883 0.09382 0.09979 0.10720 0.11102 0.11948 0.12281 0.13188 0.13678 0.14591 0.15612 0.16097 0.17106 0.17393 0.18201 0.18490 0.19033 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13251 0.85920 0.97280 0.85383 1.16799 1.16467 1.04667 0.34902 0.33148 0.38301 1.15914 0.83126 0.82682 0.72956 0.96985 1.00639 1.16352 0.17193 0.23494 0.51736 1.17429 0.81396 0.72051 0.65996 0.87865 0.84481 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0.51401 0.29142 0.51380 0.28724 0.51557 0.23989 0.51590 0.24697 0.51087 0.27899 0.51142 0.27303 0.51101 0.27921 0.51580 0.25581 0.51579 0.25563 0.48877 0.18377 0.48768 0.16880 0.51554 0.25380 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 31 O 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 H H H H H -0.261185 -0.610758 -0.318059 -0.438513 -0.343886 0.424658 -0.350904 0.164228 -0.383163 -0.431462 -0.698528 -0.235992 -0.223169 -0.245386 0.239945 0.199721 0.253811 0.208313 0.181029 0.194568 0.198959 0.244546 0.237130 0.210142 0.215548 0.209785 0.228393 0.228578 0.327460 0.343522 0.230669 0.00000 1.28264258e+00 -8.55076871e-01 1.43756090e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2602 -2.1734 0.3654 3.9352 -81.3786 -94.5714 -79.9810 7.7171 -1.4571 0.8381 3.9318 -9.2611 5.3293 7.7171 -1.4571 0.8381 89.0767 -46.5748 -17.1241 82.1577 -17.2062 -8.1435 31.9254 -10.5727 -7.2700 -7.4660 -2718.8441 -1797.0414 -380.6183 -126.8221 -5.0583 62.1430 50.6678 -7.5896 53.8577 -709.2038 -512.3213 -353.9468 20.5571 -14.7898 -50.4101 0 -596.6772488 5.524E-9 1.774E-5 2.9231668,-6.8854075,3.9622407,5.7375116,-1.0832856,0.6231293 C01 [X(C12H17N1O1)] 1.2826426 -0.8550769 0.1437561 @ 0.000030821 -0.000037890 0.000003277 0.000029806 -0.000043245 0.000017421 -0.000018484 -0.000007394 -0.000054153 0.000041733 0.000007380 0.000034066 -0.000019573 0.000013375 -0.000008124 0.000005848 0.000016116 -0.000003480 0.000001631 -0.000019543 0.000024003 -0.000059731 0.000034233 -0.000043223 -0.000001882 0.000005393 -0.000010432 -0.000008949 0.000023642 0.000003377 0.000008292 -0.000002742 0.000017378 -0.000002142 0.000007027 -0.000005528 0.000018437 -0.000000700 -0.000013373 0.000001214 0.000009546 0.000013960 -0.000005271 0.000026762 0.000013133 -0.000010163 -0.000008875 0.000002352 -0.000017746 -0.000009849 -0.000013064 0.000005124 -0.000001628 0.000012652 0.000004954 -0.000006663 0.000003143 -0.000002647 -0.000007992 0.000011972 0.000000646 -0.000007735 0.000007219 -0.000005645 -0.000007887 -0.000003577 0.000008377 0.000010432 -0.000008445 -0.000002842 0.000000284 0.000019606 0.000001670 -0.000011039 0.000026383 0.000006464 -0.000003363 0.000013427 -0.000000597 -0.000009366 0.000004212 0.000008670 0.000016149 -0.000001436 -0.000009320 -0.000002134 -0.000028502 -0.000008160 0.000015369 -0.000034927 -0.000000536 0.000002337 0.000000679 174.13449999999995 AuxInfo=1/0/N:11,7,5,14,12,13,9,10,4,6,3,8,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000233256 EM64L-G09RevD.01 19-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C12H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13449999999995 0 1 AuxInfo=1/0/N:11,7,5,14,12,13,9,10,4,6,3,8,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20344.inp" -scrdir="/scratch/" chk=000233256-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 000233256 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 16 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 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 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 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 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| 0.000293 0.000069 0.095054 0.027695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.424287e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 860.6258663613 174 404 174 52 52 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 31 31 31 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 0 174.13449999999995 AuxInfo=1/0/N:11,7,5,14,12,13,9,10,4,6,3,8,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.315127 0.000000 2.470544 2.499985 0.000000 2.887765 3.733743 1.556901 0.000000 4.307862 5.042259 2.584614 1.542473 0.000000 3.763272 2.838743 1.527044 2.573696 3.159600 0.000000 5.234752 6.297893 3.965514 2.570874 1.546369 4.568185 0.000000 1.267020 1.382083 1.556840 2.545206 3.921862 2.595224 5.101742 0.000000 4.365577 3.246335 2.566828 3.163509 3.834506 1.422410 4.968516 3.255262 0.000000 4.822610 3.691325 2.562510 3.671961 3.823538 1.418877 5.304030 3.644926 2.438257 0.000000 6.649759 7.602793 5.159201 3.950772 2.574591 5.559145 1.543671 6.446626 6.007302 5.996264 0.000000 5.723695 4.300311 3.867263 4.479745 4.888210 2.465508 5.961968 4.564276 1.411834 2.818490 6.790812 0.000000 6.083231 4.649223 3.867619 4.855505 4.881749 2.466960 6.246597 4.853633 2.822010 1.414378 6.782296 2.443117 0.000000 6.467581 4.908939 4.382467 5.189077 5.340963 2.855474 6.541263 5.233564 2.451746 2.449961 7.151246 1.415496 1.413358 0.000000 2.828525 3.024826 1.111299 2.157226 2.730920 2.148039 4.185601 2.121125 3.456746 2.602573 5.190524 4.613103 4.015131 4.840943 0.000000 3.240718 3.888434 2.191643 1.108380 2.181206 2.797717 2.795941 2.887537 2.848602 4.081040 4.240848 4.133824 5.066478 5.092826 3.079844 0.000000 2.434360 3.959390 2.163378 1.105576 2.189016 3.494376 2.828909 2.608786 4.123819 4.565499 4.261963 5.490918 5.833265 6.225021 2.517248 1.774869 0.000000 4.949282 5.208937 2.818670 2.186937 1.108918 2.811467 2.178245 4.307177 3.358400 3.269529 2.799301 4.168297 4.098742 4.492937 3.039569 2.553766 3.105776 0.000000 4.464529 5.281516 2.817824 2.178033 1.110967 3.535072 2.179523 4.138254 4.509323 3.901107 2.799682 5.539253 5.057764 5.777348 2.502467 3.095855 2.530055 1.777622 0.000000 5.442885 6.386459 4.249025 2.799361 2.178047 4.684122 1.109355 5.279868 4.758763 5.577959 2.181330 5.687204 6.391262 6.443443 4.722263 2.566304 3.160254 2.529635 3.093196 0.000000 5.005034 6.445263 4.248729 2.791118 2.179802 5.151407 1.108955 5.142402 5.629322 5.971820 2.182711 6.755921 7.046350 7.396988 4.397604 3.102915 2.594860 3.092651 2.534587 1.774619 0.000000 4.056502 3.252440 2.771442 3.013172 3.936746 2.182845 4.843215 3.148714 1.096638 3.434793 6.047692 2.173248 3.918619 3.441674 3.832451 2.370841 3.840940 3.668526 4.759512 4.460588 5.391386 0.000000 4.889114 4.008871 2.759960 3.902903 3.912114 2.176415 5.434994 3.831789 3.433582 1.097191 6.022892 3.915669 2.177612 3.441684 2.332465 4.560685 4.641441 3.517688 3.673350 5.909934 6.006566 4.343444 0.000000 7.112158 7.748496 5.315393 4.275698 2.837601 5.405306 2.197547 6.721071 5.748724 5.695928 1.106498 6.324401 6.277253 6.574915 5.394533 4.472784 4.825281 2.608974 3.157479 2.548365 3.108586 5.907570 5.811063 0.000000 7.385922 8.484378 6.098165 4.768450 3.538216 6.542288 2.203445 7.294142 6.876870 7.056304 1.105574 7.649989 7.813125 8.091653 6.187410 4.922989 4.954634 3.814100 3.817596 2.527298 2.531932 6.803274 7.117950 1.787723 0.000000 6.785256 7.803194 5.321228 4.274677 2.844094 5.823938 2.197892 6.618358 6.497594 6.092080 1.106472 7.311692 6.954476 7.523765 5.117850 4.806007 4.476595 3.166794 2.615743 3.107882 2.547410 6.647207 5.918089 1.785973 1.787246 0.000000 6.379143 4.964284 4.741194 5.184544 5.635535 3.454808 6.532631 5.293271 2.175517 3.914481 7.370263 1.096002 3.437470 2.180144 5.584411 4.637434 6.165116 4.923773 6.399741 6.088420 7.332095 2.497480 5.011663 6.870360 8.134180 8.004630 0.000000 6.944243 5.495120 4.739618 5.752249 5.622141 3.455206 6.986206 5.731610 3.917836 2.178079 7.352417 3.438583 1.095848 2.179557 4.688743 6.061504 6.698360 4.815413 5.642556 7.221497 7.799663 5.014453 2.503333 6.789226 8.401626 7.412691 4.346489 0.000000 2.540699 1.019704 3.435077 4.552338 5.936531 3.853346 7.120072 2.071363 4.143078 4.667313 8.477313 5.127519 5.563505 5.767083 3.893477 4.653522 4.608161 6.177093 6.159436 7.182993 7.167002 4.019675 4.937686 8.680828 9.320444 8.673105 5.683081 6.371019 0.000000 3.232732 1.019174 2.661446 4.020898 5.157577 2.420044 6.497636 2.102331 2.723420 3.073107 7.702748 3.544407 3.823343 4.026832 3.193302 4.126763 4.485833 5.106022 5.425914 6.555166 6.807071 2.991430 3.544204 7.703500 8.632488 7.926608 4.248017 4.658841 1.766585 0.000000 7.535291 5.881623 5.478102 6.247979 6.321007 3.951122 7.450157 6.296893 3.445004 3.444435 7.950145 2.183319 2.181767 1.095650 5.914965 6.099511 7.297651 5.404900 6.760641 7.302987 8.356681 4.345918 4.348053 7.273586 8.858248 8.343526 2.514401 2.515020 6.683527 4.952951 0.000000 C12H17NO 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 0 174.13449999999995 AuxInfo=1/0/N:11,7,5,14,12,13,9,10,4,6,3,8,2,1/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,12.3,14.1/rA:31O1NCCCC3CC3C3C3CC3C3C3HHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s5;s1s2s3;s6;s6;s7;s9;s10;s12s13;s3;s4;s4;s5;s5;s7;s7;s9;s10;s11;s11;s11;s12;s13;s2;s2;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6964859 0.4824549 0.3241163 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= 7021 NPrTT= 35325 LenC2= 6527 LenP2D= 21862. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 174 RedAO= T EigKep= 9.96D-04 NBF= 174 NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174 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= 171 171 171 171 171 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -596.346202844763 -596.316875943345 0.029326901418 -596.537359968619 -0.220484025273 -596.494608365137 0.042751603481 -596.644507333914 -0.149898968777 -596.676473064766 -0.031965730852 -596.676794224925 -0.000321160159 -596.677202080666 -0.000407855741 -596.677216593429 -0.000014512763 -596.677280727178 -0.000064133749 -596.677280400499 0.000000326679 -596.677281036377 -0.000000635878 -596.677281120327 -0.000000083949 -596.677281165490 -0.000000045163 -596.677281167772 -0.000000002282 -596.677281167897 -0.000000000125 -596.677281167909 -0.000000000012 -596.677281168 17 5.935206049520e+02 -3.109142464139e+03 1.058318711658e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=118699345. IVT= 111820 IEndB= 111820 NGot= 939524096 MDV= 823504352 LenX= 823504352 LenY= 823473635 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= 15225 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523608 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=118596602. 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= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 6.61D-15 1.04D-09 XBig12= 1.91D+02 5.54D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 6.61D-15 1.04D-09 XBig12= 4.76D+01 2.22D+00. 93 vectors produced by pass 2 Test12= 6.61D-15 1.04D-09 XBig12= 1.18D-01 4.08D-02. 93 vectors produced by pass 3 Test12= 6.61D-15 1.04D-09 XBig12= 5.28D-05 6.08D-04. 50 vectors produced by pass 4 Test12= 6.61D-15 1.04D-09 XBig12= 4.50D-09 6.54D-06. 3 vectors produced by pass 5 Test12= 6.61D-15 1.04D-09 XBig12= 2.13D-13 4.67D-08. 2 vectors produced by pass 6 Test12= 6.61D-15 1.04D-09 XBig12= 1.78D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 427 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 140.752 23.017 144.603 -2.855 3.108 118.728 219.407 72.616 251.662 -7.896 8.200 238.442 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1605.600S 2017-12-19T21:25:22.000+01:00 -18.72820 -14.01868 -10.00114 -9.92406 -9.91843 -9.91589 -9.91578 -9.91494 -9.91401 -9.91329 -9.88772 -9.88454 -9.88329 -9.87601 -0.94102 -0.82512 -0.78731 -0.73380 -0.70055 -0.68306 -0.66231 -0.62085 -0.55928 -0.55420 -0.54778 -0.51592 -0.50647 -0.48908 -0.47005 -0.42714 -0.42313 -0.40768 -0.39843 -0.38475 -0.37889 -0.37048 -0.36131 -0.35332 -0.34180 -0.33182 -0.32933 -0.31662 -0.30960 -0.29748 -0.28756 -0.28055 -0.27506 -0.27087 -0.23719 -0.23483 -0.22519 -0.19519 -0.04982 -0.04702 -0.01983 0.06419 0.08237 0.08882 0.09381 0.09979 0.10721 0.11102 0.11948 0.12281 0.13188 0.13678 0.14591 0.15612 0.16096 0.17106 0.17392 0.18201 0.18490 0.19032 0.20085 0.20748 0.21805 0.22077 0.22604 0.23163 0.23793 0.25035 0.26131 0.27043 0.27655 0.28135 0.28469 0.29520 0.30279 0.31274 0.31864 0.32991 0.33362 0.34574 0.34894 0.35535 0.36126 0.37219 0.38258 0.38661 0.38950 0.40271 0.40793 0.42106 0.43019 0.44590 0.46448 0.47032 0.48004 0.48727 0.48935 0.50317 0.51884 0.52113 0.53124 0.55289 0.57086 0.58069 0.60642 0.61592 0.62780 0.64770 0.66606 0.69667 0.73485 0.76172 0.79416 0.81658 0.83491 0.85492 0.87288 0.88044 0.90601 0.91205 0.93575 0.95014 0.96402 0.98488 1.00708 1.02427 1.02759 1.04859 1.05060 1.07860 1.08921 1.12219 1.12790 1.13628 1.15855 1.18413 1.19834 1.21664 1.25570 1.28405 1.32638 1.34460 1.40646 1.48523 1.51170 1.70284 22.31382 22.46335 22.53518 22.54226 22.54931 22.61079 22.63544 22.66152 22.67179 22.69429 22.69867 22.77002 31.46052 41.56630 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 31 O 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 H H H H H -0.261117 -0.610725 -0.318033 -0.438708 -0.343813 0.424643 -0.350776 0.164106 -0.383210 -0.431362 -0.698698 -0.235953 -0.223260 -0.245397 0.239966 0.199768 0.253855 0.208304 0.181037 0.194544 0.198931 0.244560 0.237112 0.210180 0.215577 0.209825 0.228380 0.228603 0.327467 0.343516 0.230676 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 O N C C C C C C C C C C C C -0.261117 0.060257 -0.078067 0.014916 0.045528 0.424643 0.042699 0.164106 -0.138649 -0.194250 -0.063116 -0.007573 0.005343 -0.014721 0.00000 -1.08050266e+00 -1.10778855e+00 -4.23979429e-02 1.40751526e+02 2.30174961e+01 1.44602702e+02 -2.85489239e+00 3.10826551e+00 1.18727650e+02 0.0003 0.0005 0.0005 5.4333 9.2175 12.8580 26.3759 40.3325 44.7354 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 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|A|A|A 23.5141 40.1317 44.6915 52.0856 94.2840 104.4736 129.1777 204.0670 214.0374 229.9639 260.2791 295.7504 360.6626 402.8038 403.8558 443.8891 492.0520 554.3674 560.3423 591.0005 614.4752 620.7473 689.5489 706.3637 727.0932 753.4787 775.6066 820.6456 856.1844 864.5916 907.2282 927.6143 937.1406 978.4633 989.3282 997.0737 1005.8692 1027.5968 1049.6151 1059.2453 1073.5691 1081.2830 1111.9287 1119.0461 1172.8474 1189.4581 1201.0626 1205.5252 1232.7319 1265.7764 1277.1605 1290.5908 1301.0782 1323.7380 1331.8856 1340.0870 1356.3657 1380.5140 1387.4975 1440.2155 1464.5091 1468.6950 1476.6475 1479.1985 1482.3715 1487.0606 1576.6636 1588.9729 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