Gaussian 09 GINC-KIMIK2026 CBGUSER 000096970 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 256.26319999999987 0 1 AuxInfo=1/0/N:17,13,15,16,14,8,9,10,12,11,6,7,4,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:31SS1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s1;s5;s14;s16;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31338.inp" -scrdir="/scratch/" chk=000096970.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000096970 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 14 11 10 9 11 13 10 11 15 8 12 18 9 12 9 10 19 20 21 16 22 23 24 25 26 17 27 28 29 30 31 1.7223 1.8282 1.7041 1.2281 1.392 1.4341 1.4697 1.4261 1.4571 1.4697 1.3657 1.3694 1.0114 1.3714 1.3162 1.3658 1.4229 1.0945 1.0934 1.0943 1.5246 1.0953 1.0952 1.0945 1.0928 1.0945 1.5217 1.0967 1.0967 1.0946 1.0946 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 12 9 9 11 10 10 11 8 8 12 9 6 6 9 4 4 7 3 3 5 2 2 4 1 1 6 4 4 4 19 19 20 1 1 1 16 16 22 5 5 5 24 24 25 14 14 14 17 17 27 16 16 16 29 29 30 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 11 13 13 11 15 15 12 18 18 12 9 10 10 7 8 8 5 8 8 4 5 5 6 7 7 19 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 103.5662 119.1821 118.7763 122.0415 126.1897 114.8215 118.9888 106.9745 126.7063 126.3192 104.5632 105.3143 129.8411 124.8446 126.4493 122.2594 111.2914 125.4208 122.6323 111.9469 121.8033 122.6194 115.5773 120.6851 127.4582 111.8566 109.1202 111.913 109.1761 108.6129 109.4222 108.5649 110.5136 108.7535 108.7334 110.2621 110.2591 108.262 109.1829 112.6372 109.164 108.1945 109.413 108.2023 111.0984 110.352 110.3654 108.7493 108.7322 107.4465 111.0049 110.254 110.9989 108.0799 108.3226 108.0744 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 11 11 13 13 9 9 13 13 9 9 9 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 12 12 18 18 8 8 18 18 12 12 9 9 6 6 10 10 6 6 9 9 1 1 1 22 22 22 23 23 23 14 14 14 27 27 27 28 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 12 12 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 8 8 8 8 12 12 12 12 9 9 12 12 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 169 186 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= 9591 NPrTT= 47368 LenC2= 8110 LenP2D= 25459. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.31D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 169 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00230 0.00441 0.00478 0.00768 0.00770 0.01020 0.01078 0.01164 0.01258 0.01397 0.01546 0.01580 0.02034 0.02071 0.02079 0.02120 0.02184 0.02381 0.03794 0.04428 0.04957 0.05105 0.05552 0.05632 0.07553 0.07556 0.07682 0.07722 0.08049 0.10326 0.11988 0.13553 0.14971 0.15964 0.16000 0.16000 0.16000 0.16000 0.16000 0.16015 0.16045 0.16444 0.17059 0.21894 0.22003 0.23826 0.24532 0.24904 0.25000 0.25000 0.25000 0.25000 0.25000 0.25680 0.27944 0.29455 0.30453 0.31259 0.32536 0.34053 0.34072 0.34209 0.34218 0.34277 0.34290 0.34298 0.34302 0.34307 0.34323 0.34430 0.34484 0.35025 0.35335 0.35802 0.35869 0.38655 0.39402 0.41918 0.43226 0.45765 0.46379 0.46906 0.47606 0.51083 0.52837 0.60077 0.87902 RFO step: Lambda=-4.57670164D-06. 1 2 3 0.00120981 0.00000218 0.00000000 0.00000193 0.00000108 0.00000108 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 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 3.39240 3.60356 3.24881 2.39987 2.62200 2.66035 2.79388 2.74185 2.67382 2.80088 2.64955 2.62331 1.92742 2.63011 2.57279 2.64529 2.70582 2.08331 2.07860 2.08320 2.90358 2.08141 2.08140 2.08300 2.07821 2.08304 2.92207 2.09187 2.09187 2.08936 2.08712 2.08935 1.72793 2.09342 2.09176 2.09800 2.20864 2.02132 2.05322 1.86629 2.18163 2.23527 1.81782 1.83495 2.28244 2.16580 2.21824 2.11570 1.94924 2.14026 2.20394 1.93899 2.10639 2.13297 2.04383 2.13194 2.19477 1.95647 1.91765 1.87531 1.91739 1.93557 1.88216 1.93605 1.89706 1.86519 1.86518 1.96451 1.96452 1.90210 1.91786 1.86960 1.91796 1.93704 1.88483 1.93683 1.93289 1.91719 1.91720 1.91357 1.91353 1.86835 1.94174 1.93032 1.94173 1.88194 1.88377 1.88196 -3.14101 0.00077 3.14146 1.01704 -1.01729 -3.14138 0.00017 0.00066 -3.14097 -3.13978 -0.00027 0.00136 3.14087 2.10460 -0.00282 -2.11066 -1.03655 3.13922 1.03138 3.14148 -0.00004 -0.00042 3.14125 3.13969 0.00021 -0.00160 -3.14107 2.10689 0.00104 -2.10462 -1.03498 -3.14083 1.03670 -0.00001 -3.14147 3.14153 0.00007 -3.14151 -0.00009 0.00013 3.14156 3.14140 -0.00015 3.14157 0.00015 -3.14145 0.00011 0.00001 3.14157 -0.00016 3.14135 3.14159 -0.00008 3.14143 -1.02548 1.02519 -1.07913 1.03715 3.08782 1.07879 -3.08811 -1.03744 1.05036 3.14143 -1.05068 -1.06805 1.02301 3.11409 -3.11443 -1.02336 1.06772 -0.00064 0.00021 -0.00021 -0.00088 -0.00007 0.00049 -0.00016 0.00011 -0.00020 -0.00017 -0.00024 -0.00011 -0.00001 -0.00022 -0.00021 -0.00004 0.00018 -0.00004 0.00010 -0.00003 -0.00016 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00003 -0.00006 -0.00020 0.00026 0.00012 0.00025 -0.00037 0.00005 -0.00001 -0.00003 -0.00008 -0.00012 -0.00006 0.00018 -0.00007 -0.00004 0.00011 0.00010 0.00007 -0.00018 0.00048 -0.00046 -0.00002 -0.00003 -0.00002 0.00004 0.00001 0.00005 0.00004 -0.00005 0.00003 -0.00008 -0.00001 -0.00004 -0.00004 0.00004 0.00005 -0.00001 0.00003 0.00011 0.00001 -0.00009 0.00002 -0.00008 -0.00003 0.00005 0.00005 -0.00003 -0.00003 -0.00001 0.00002 -0.00005 0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00005 0.00003 -0.00005 0.00003 -0.00003 0.00000 0.00004 -0.00003 0.00000 0.00004 0.00001 0.00001 0.00001 0.00001 0.00005 -0.00003 0.00005 -0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00003 0.00002 -0.00003 -0.00005 0.00000 0.00003 0.00000 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00002 0.00020 0.00020 0.00008 0.00008 -0.00001 0.00001 0.00007 0.00010 -0.00021 0.00006 0.00008 -0.00004 0.00000 0.00004 0.00007 0.00002 -0.00009 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00008 -0.00002 -0.00005 0.00007 -0.00002 0.00016 -0.00014 0.00003 -0.00004 0.00001 0.00004 0.00000 0.00004 -0.00004 0.00002 0.00001 -0.00003 0.00002 -0.00005 0.00003 0.00014 -0.00017 0.00003 0.00008 -0.00004 -0.00004 -0.00004 0.00001 -0.00003 0.00006 -0.00006 0.00007 -0.00003 -0.00009 -0.00009 0.00007 0.00007 0.00006 -0.00008 0.00004 -0.00008 0.00009 -0.00005 0.00009 0.00000 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-0.00211 0.00395 -0.00226 -0.00052 -0.00007 0.00031 -0.00038 0.00006 0.00044 0.00005 0.00030 -0.00001 0.00023 -0.00005 0.00022 0.00001 0.00028 0.00013 0.00042 -0.00010 -0.00039 -0.00003 -0.00030 -0.00025 -0.00052 0.00014 0.00004 0.00043 0.00032 0.00005 -0.00029 0.00039 -0.00086 -0.00121 -0.00053 0.00098 0.00063 0.00131 0.00020 0.00008 -0.00005 -0.00007 -0.00019 -0.00032 0.00046 0.00034 0.00021 3.39029 3.60540 3.24830 2.39868 2.62189 2.66156 2.79344 2.74217 2.67360 2.80045 2.64895 2.62252 1.92737 2.62951 2.57235 2.64519 2.70606 2.08318 2.07867 2.08310 2.90269 2.08128 2.08127 2.08301 2.07806 2.08304 2.92209 2.09172 2.09172 2.08924 2.08699 2.08923 1.72814 2.09317 2.09129 2.09873 2.20902 2.02159 2.05257 1.86650 2.18157 2.23512 1.81738 1.83447 2.28212 2.16659 2.21800 2.11551 1.94967 2.14047 2.20443 1.93828 2.10745 2.13194 2.04379 2.13200 2.19444 1.95675 1.91772 1.87541 1.91762 1.93516 1.88282 1.93541 1.89681 1.86424 1.86423 1.96520 1.96521 1.90267 1.91811 1.87008 1.91811 1.93631 1.88530 1.93621 1.93280 1.91772 1.91771 1.91306 1.91304 1.86840 1.94191 1.92995 1.94190 1.88195 1.88378 1.88196 -3.14103 0.00045 3.14150 1.01693 -1.01712 3.14111 -0.00084 -0.00010 3.14114 3.13936 0.00180 -0.00262 -3.14019 2.10488 -0.00214 -2.10940 -1.03633 3.13984 1.03258 -3.14090 0.00086 0.00053 -3.14089 -3.13941 -0.00190 0.00235 3.13986 2.10637 0.00097 -2.10431 -1.03536 -3.14077 1.03713 0.00004 -3.14117 3.14152 0.00031 -3.14157 0.00013 0.00014 -3.14135 3.14153 0.00026 3.14146 -0.00024 -3.14148 -0.00019 -0.00023 3.14105 -0.00002 3.14139 -3.14117 0.00024 3.14148 -1.02577 1.02558 -1.07999 1.03594 3.08729 1.07977 -3.08748 -1.03613 1.05056 3.14151 -1.05073 -1.06812 1.02283 3.11377 -3.11397 -1.02302 1.06793 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000877 0.000134 0.005192 0.001210 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.377009e-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 R29 R30 R31 R32 1 1 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 12 14 11 10 9 11 13 10 11 15 8 12 18 9 12 9 10 19 20 21 16 22 23 24 25 26 17 27 28 29 30 31 1.7952 1.9069 1.7192 1.27 1.3875 1.4078 1.4785 1.4509 1.4149 1.4822 1.4021 1.3882 1.0199 1.3918 1.3615 1.3998 1.4319 1.1024 1.0999 1.1024 1.5365 1.1014 1.1014 1.1023 1.0997 1.1023 1.5463 1.107 1.107 1.1056 1.1045 1.1056 -DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 12 9 9 11 10 10 11 8 8 12 9 6 6 9 4 4 7 3 3 5 2 2 4 1 1 6 4 4 4 19 19 20 1 1 1 16 16 22 5 5 5 24 24 25 14 14 14 17 17 27 16 16 16 29 29 30 1 4 4 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 11 13 13 11 15 15 12 18 18 12 9 10 10 7 8 8 5 8 8 4 5 5 6 7 7 19 20 21 20 21 21 16 22 23 22 23 23 24 25 26 25 26 26 17 27 28 27 28 28 29 30 31 30 31 31 99.003 119.9441 119.8491 120.2068 126.5458 115.8132 117.641 106.9305 124.9982 128.0713 104.1535 105.1348 130.774 124.0911 127.096 121.2206 111.6835 122.6277 126.2767 111.0957 120.6871 122.21 117.1027 122.1512 125.7511 112.0977 109.8733 107.4475 109.8584 110.9002 107.8399 110.9276 108.6936 106.8673 106.867 112.5579 112.5585 108.9824 109.8851 107.1204 109.891 110.9842 107.993 110.9723 110.7466 109.847 109.8473 109.6396 109.6374 107.0487 111.2536 110.5989 111.2529 107.8272 107.9319 107.8283 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0004|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 11 11 13 13 9 9 13 13 9 9 9 11 11 11 11 11 15 15 10 10 15 15 10 10 10 11 11 11 12 12 18 18 8 8 18 18 12 12 9 9 6 6 10 10 6 6 9 9 1 1 1 22 22 22 23 23 23 14 14 14 27 27 27 28 28 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 12 12 14 14 14 9 9 9 9 11 11 11 11 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 8 8 8 8 12 12 12 12 9 9 12 12 9 9 9 9 10 10 10 10 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 6 7 16 22 23 7 8 7 8 2 5 2 5 19 20 21 19 20 21 3 8 3 8 2 4 2 4 24 25 26 24 25 26 9 10 9 10 1 7 1 7 4 8 1 6 4 7 4 7 3 5 3 5 17 27 28 17 27 28 17 27 28 29 30 31 29 30 31 29 30 -179.9669 0.0439 179.9926 58.272 -58.2864 180.0122 0.0099 0.0378 180.0356 180.1038 -0.0157 0.0781 -180.0414 120.5846 -0.1614 -120.9318 -59.3897 179.8643 59.0939 -180.0064 -0.0022 -0.0238 -180.0197 -180.1092 0.0123 -0.0914 180.03 120.7159 0.0596 -120.5858 -59.2999 -179.9563 59.3984 -0.0007 -179.9929 179.9964 0.0042 -179.9955 -0.0049 0.0075 -180.002 179.9891 -0.0089 179.9985 0.0084 -179.992 0.0061 0.0009 179.9989 -0.0093 179.9863 -180.0002 -0.0046 179.9904 -58.7557 58.7391 -61.8294 59.4244 176.9193 61.8104 -176.9358 -59.441 60.1812 179.9904 -60.1994 -61.195 58.6143 178.4245 -178.4437 -58.6344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 0 256.26319999999987 AuxInfo=1/0/N:17,13,15,16,14,8,9,10,12,11,6,7,4,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:31SS1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s1;s5;s14;s16;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.836589 0.000000 5.630035 5.135048 0.000000 5.131093 2.745258 4.149295 0.000000 6.180850 2.775628 2.360554 2.446164 0.000000 2.692374 5.857131 2.960128 3.510019 3.692856 0.000000 2.730652 5.211233 4.581631 2.467135 4.102896 2.224790 0.000000 3.844042 4.525963 2.327529 2.415055 2.361153 1.365746 2.259700 0.000000 3.820581 4.019977 3.585444 1.392013 2.743621 2.171601 1.371399 1.365759 0.000000 5.179216 4.128298 1.228120 2.921716 1.426101 2.525810 3.625641 1.422855 2.471923 0.000000 6.243674 1.704143 3.705083 1.434055 1.457057 4.156269 3.740542 2.821889 2.437392 2.571114 0.000000 1.722345 6.144826 4.253479 3.482430 4.486902 1.369376 1.316234 2.198285 2.126259 3.596876 4.528979 0.000000 5.620912 3.118429 5.615936 1.469652 3.825619 4.612999 2.920120 3.737507 2.463170 4.389365 2.540207 4.190453 0.000000 1.828220 8.170465 7.039975 5.441030 7.082843 4.105326 3.041204 4.936485 4.401053 6.356316 6.773824 2.790357 5.441421 0.000000 7.541015 3.091596 2.774933 3.798320 1.469709 4.945437 5.569338 3.697556 4.213066 2.439988 2.521650 5.880321 5.058121 8.530522 0.000000 2.760475 9.692495 8.335402 6.965399 8.560398 5.375331 4.558236 6.348700 5.909191 7.753443 8.295497 4.156570 6.916170 1.524581 9.994482 0.000000 4.143675 10.266613 9.551920 7.627013 9.496492 6.612174 5.396398 7.427287 6.765845 8.849896 9.028771 5.301739 7.288162 2.512035 10.959118 1.521741 0.000000 2.924285 6.643716 2.901836 4.453644 4.241866 1.011436 3.192422 2.130630 3.156357 2.895590 4.942407 2.130459 5.611736 4.596385 5.316749 5.684599 7.042371 0.000000 6.303952 3.026833 6.088601 2.100358 4.170280 5.281314 3.656631 4.360281 3.169905 4.878423 2.828673 4.897711 1.094482 6.070086 5.265430 7.512706 7.808927 6.260726 0.000000 4.966494 4.206734 6.056738 2.134182 4.578859 4.495245 2.449198 3.921695 2.556118 4.864337 3.454634 3.764245 1.093381 4.524176 5.919430 5.953603 6.233760 5.504980 1.776871 0.000000 6.318597 3.015335 6.090662 2.100922 4.167429 5.290529 3.668473 4.366196 3.177065 4.880097 2.823390 4.909705 1.094294 6.086664 5.259687 7.530033 7.827428 6.269937 1.786587 1.776184 0.000000 2.414460 7.826936 7.111649 5.155313 6.942328 4.280256 2.922674 4.936621 4.249270 6.339955 6.515431 2.959818 5.024546 1.095294 8.395839 2.163473 2.760190 4.879943 5.769623 4.078689 5.504734 0.000000 2.414131 7.824019 7.109491 5.154213 6.940133 4.279204 2.922592 4.935165 4.248261 6.338052 6.513304 2.959618 5.023998 1.095218 8.393343 2.163378 2.757776 4.878669 5.485633 4.083150 5.783432 1.775101 0.000000 8.115937 2.974281 3.523420 4.120143 2.101185 5.582024 6.045523 4.319437 4.695175 3.160852 2.791216 6.445643 5.243591 9.024413 1.094462 10.500462 11.411536 5.989660 5.520098 6.161611 5.215796 8.765829 8.942114 0.000000 7.668635 4.182862 2.315151 4.588589 2.142601 4.987500 6.020537 3.915939 4.728443 2.505349 3.457530 6.101918 5.945137 8.851379 1.092838 10.258410 11.334013 5.150122 6.204972 6.721424 6.200183 8.789230 8.787192 1.771743 0.000000 8.113240 2.976032 3.520137 4.121492 2.100945 5.579766 6.044812 4.317889 4.694865 3.158990 2.792583 6.443914 5.245583 9.022076 1.094462 10.497586 11.408319 5.986627 5.223801 6.165800 5.514056 8.942927 8.760982 1.786606 1.771830 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74100 1.22741 0.97701 1.00745 1.08184 0.80484 1.78949 1.79781 1.81092 0.21151 0.21046 0.20867 0.59677 0.70021 0.86335 0.24705 0.52343 0.89769 0.74104 1.22736 0.97758 1.00879 1.06847 0.86071 1.79956 1.79784 1.79864 0.21137 0.21174 0.21230 0.70624 0.68325 0.68036 0.62543 0.57718 0.79415 1.13244 0.85925 0.96895 0.84908 1.29906 1.05908 1.04972 0.42507 0.22041 0.38212 1.15916 0.83109 0.82322 0.71073 0.95347 0.97773 1.15332 0.01054 0.07818 0.39848 1.15928 0.83100 0.82766 0.72359 0.97821 0.94253 1.13361 0.10529 0.01184 0.42473 1.15907 0.83110 0.83192 0.71028 0.97671 1.02256 1.15560 0.05486 0.16328 0.43178 1.15961 0.83042 0.87506 0.71742 0.96563 1.07622 0.93445 -0.00738 0.14512 0.30812 1.17406 0.81400 0.75074 0.28151 0.88740 0.88913 0.92019 -0.03249 0.02495 0.22414 1.17418 0.81396 0.76573 0.27504 0.86825 0.90278 0.86284 -0.05884 0.04970 0.20250 1.17437 0.81392 0.78570 0.17044 0.90414 0.86470 0.78696 0.13430 0.06003 0.15903 1.17457 0.81427 0.77173 0.51831 0.84676 0.84813 0.79077 0.12981 0.10005 0.25717 1.17422 0.81410 0.77509 0.45923 0.89720 0.87078 0.86322 -0.02117 0.20743 0.22849 1.17420 0.81433 0.73583 0.70493 0.96501 0.76826 0.97622 0.18760 0.08575 0.22052 1.17429 0.81418 0.72653 0.75367 0.87062 0.82821 0.97417 0.06968 0.10645 0.30768 1.17419 0.81433 0.73485 0.70033 0.75645 0.98417 0.97177 0.07388 0.19432 0.22162 1.17423 0.81428 0.72354 0.60097 0.84186 0.89931 0.94144 0.04884 0.12309 0.18797 1.17421 0.81436 0.72666 0.67356 0.91211 0.88312 0.93018 0.20042 0.14561 0.21345 0.48526 0.17072 0.51034 0.23143 0.50860 0.22439 0.51030 0.23119 0.51126 0.21103 0.51129 0.21101 0.51030 0.23258 0.50651 0.22022 0.51031 0.23256 0.51633 0.26114 0.51632 0.26124 0.51439 0.27005 0.51398 0.25637 0.51434 0.27014 5.6648 0.0641 0.0056 5.6652 -109.6084 -121.7577 -115.6414 6.5752 -0.0332 0.0212 6.0608 -6.0886 0.0278 6.5752 -0.0332 0.0212 100.7824 -27.4413 0.0849 42.9683 -37.1840 0.0760 -4.7980 -11.2276 0.1522 -0.0337 -7002.0302 -1752.4335 -154.7291 484.6494 -0.7570 214.2641 0.4637 -0.2766 0.1879 -1742.5651 -1281.3978 -313.6099 0.3629 -0.3347 92.3795 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 0 256.26319999999987 AuxInfo=1/0/N:17,13,15,16,14,8,9,10,12,11,6,7,4,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:31SS1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s1;s5;s14;s16;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.930020 0.000000 5.876538 5.131305 0.000000 5.237595 2.721748 4.190889 0.000000 6.311913 2.747881 2.388506 2.408088 0.000000 2.793224 5.897981 3.099169 3.553490 3.750992 0.000000 2.816420 5.209990 4.719529 2.488327 4.127593 2.280928 0.000000 3.969751 4.535063 2.411397 2.428611 2.377162 1.402079 2.310043 0.000000 3.929658 4.006678 3.684306 1.387502 2.745592 2.224906 1.391796 1.399825 0.000000 5.322516 4.132254 1.269956 2.921586 1.450925 2.576479 3.677777 1.431856 2.501328 0.000000 6.336502 1.719199 3.706381 1.407796 1.414923 4.183236 3.743250 2.815878 2.420138 2.559709 0.000000 1.795182 6.177185 4.399870 3.528629 4.535815 1.388196 1.361461 2.241990 2.171945 3.651718 4.553970 0.000000 5.754985 3.035681 5.669262 1.478460 3.775814 4.688227 2.967822 3.776769 2.480526 4.399758 2.502419 4.274772 0.000000 1.906924 8.091800 7.215631 5.398764 7.081320 4.168689 2.992099 4.975504 4.377754 6.407088 6.719580 2.816101 5.407801 0.000000 7.704514 3.022236 2.793617 3.756930 1.482161 5.033255 5.608987 3.735054 4.227690 2.484916 2.478843 5.954127 4.981254 8.553777 0.000000 2.806312 9.618539 8.562382 6.932869 8.588398 5.468145 4.524114 6.417634 5.904631 7.841618 8.255895 4.196112 6.876330 1.536507 10.053529 0.000000 4.224122 10.125013 9.749527 7.553309 9.476510 6.703619 5.349601 7.477233 6.733326 8.907776 8.940626 5.351620 7.194683 2.536757 10.958307 1.546294 0.000000 3.057692 6.678824 3.027634 4.493974 4.295068 1.019946 3.264829 2.155580 3.211933 2.932758 4.961866 2.171075 5.688507 4.725966 5.404793 5.857341 7.214900 0.000000 6.458807 2.927247 6.136490 2.123526 4.118839 5.372225 3.723264 4.411092 3.203720 4.893092 2.798556 5.000958 1.102438 6.057389 5.171328 7.490081 7.727420 6.351554 0.000000 5.037724 4.125746 6.081052 2.090674 4.498165 4.506572 2.424002 3.902781 2.503592 4.829191 3.386398 3.785351 1.099947 4.441921 5.827759 5.866049 6.110917 5.526358 1.813956 0.000000 6.462591 2.924024 6.136916 2.123295 4.117684 5.374729 3.726387 4.412663 3.205541 4.893468 2.796297 5.004148 1.102382 6.061073 5.169468 7.493908 7.730996 6.354027 1.781924 1.814208 0.000000 2.463408 7.678143 7.191067 5.047621 6.853465 4.270075 2.814151 4.895864 4.153990 6.302945 6.387506 2.928539 4.942381 1.101434 8.324016 2.207363 2.832109 4.930003 5.713890 3.964559 5.430645 0.000000 2.463401 7.677617 7.191625 5.047551 6.853813 4.270476 2.813826 4.896162 4.153988 6.303369 6.387688 2.928669 4.941706 1.101430 8.324346 2.207366 2.831963 4.930567 5.425889 3.964655 5.716141 1.793190 0.000000 8.282262 2.899841 3.554465 4.083778 2.126784 5.679211 6.086561 4.368069 4.714527 3.218393 2.763445 6.525617 5.157440 9.039015 1.102277 10.547088 11.390984 6.088490 5.412655 6.067600 5.108386 8.684524 8.866919 0.000000 7.765138 4.114445 2.220788 4.497455 2.089476 4.991910 5.997932 3.867138 4.678273 2.451007 3.372471 6.100958 5.838306 8.832674 1.099743 10.284767 11.309861 5.154968 6.090192 6.587640 6.088716 8.673613 8.674207 1.814571 0.000000 8.281565 2.899928 3.553373 4.084063 2.126873 5.678412 6.086237 4.367425 4.714289 3.217648 2.764240 6.525028 5.157729 9.038819 1.102297 10.546854 11.391009 6.087516 5.110598 6.068419 5.410448 8.866689 8.684658 1.783459 1.814459 0.000000 2.960406 10.099976 8.730868 7.407056 8.927308 5.658884 4.978376 6.700922 6.316157 8.096300 8.686871 4.489104 7.445713 2.177419 10.369277 1.106969 2.183350 5.933871 8.166200 6.470716 7.973550 2.548113 3.112154 10.812266 10.535655 10.957762 0.000000 2.960254 10.099618 8.731227 7.407033 8.927543 5.659083 4.978191 6.701077 6.316145 8.096561 8.687014 4.489115 7.445341 2.177425 10.369504 1.106971 2.183324 5.934195 7.968879 6.470860 8.169348 3.112153 2.548228 10.958226 10.536078 10.812038 1.780251 0.000000 4.568047 9.870382 9.825288 7.379996 9.394322 6.852545 5.324354 7.510878 6.668467 8.923434 8.772650 5.489406 6.910624 2.803721 10.869441 2.202943 1.105644 7.437112 7.515316 5.825449 7.303686 2.650290 3.198305 11.200373 11.279435 11.341975 2.547922 3.110450 0.000000 4.999850 11.228356 10.696929 8.647045 10.530391 7.618658 6.404077 8.475066 7.793473 9.906823 10.029473 6.301242 8.298146 3.500095 12.010448 2.193753 1.104458 8.047355 8.820224 7.212818 8.823840 3.843453 3.843428 12.453715 12.327534 12.453722 2.520912 2.521008 1.786050 0.000000 4.568002 9.870273 9.825747 7.380216 9.394749 6.852830 5.324384 7.511181 6.668664 8.923838 8.773027 5.489551 6.910502 2.803856 10.869859 2.202931 1.105639 7.437456 7.299742 5.825898 7.518172 3.198748 2.650277 11.342174 11.280010 11.200831 3.110455 2.547755 1.788193 1.786058 0.000000 0.7736441 0.1780476 0.1454064 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= 202 202 202 202 202 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 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= 9591 NPrTT= 47368 LenC2= 8113 LenP2D= 25383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.43D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 201 201 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1478.44697222645 -1477.71003407739 0.736938149053 -1478.37311359717 -0.663079519777 -1478.74471426022 -0.371600663048 -1478.75823756737 -0.013523307151 -1478.79491446856 -0.036676901190 -1478.79691277969 -0.001998311126 -1478.79754938603 -0.000636606342 -1478.79765866442 -0.000109278394 -1478.79771952174 -0.000060857318 -1478.79773007059 -0.000010548855 -1478.79773315239 -0.000003081800 -1478.79766631408 0.000066838313 -1478.79766629234 0.000000021746 -1478.79766651762 -0.000000225280 -1478.79766665033 -0.000000132713 -1478.79766667812 -0.000000027795 -1478.79766667898 -0.000000000852 -1478.79766667916 -0.000000000182 -1478.79766667918 -0.000000000025 -1478.79766668 20 1.474441654614e+03 -6.338589464320e+03 1.957428124198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.22870825e+00 2.52261014e-02 2.21548894e-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 27 28 29 30 31 16 16 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026096391 -0.034979128 0.000025267 -0.001597968 0.000996275 0.000024406 -0.025728430 -0.056316884 -0.000029908 -0.010411660 -0.012920929 0.000091509 0.004350808 0.016063735 0.000100947 0.011738928 -0.025661381 -0.000014255 0.004218391 0.042274638 0.000055584 -0.022887532 -0.003799697 0.000030067 -0.010048058 0.031832607 0.000049004 0.024127667 0.038930187 -0.000036368 0.014018718 -0.015847732 0.000020042 0.001741535 -0.013199462 -0.000043924 -0.007791389 0.005043963 -0.000122263 0.005093772 0.019473066 0.000019788 -0.008582458 0.009601033 -0.000038071 0.000076022 -0.006854735 0.000015687 0.001954858 0.003900890 -0.000059970 -0.002986444 -0.007569498 -0.000007075 -0.003852042 0.005008047 -0.002784054 0.003965075 -0.009095947 -0.000030239 -0.004069219 0.004920994 0.002757372 -0.002982346 0.002738721 0.003546156 -0.002999643 0.002775903 -0.003583824 -0.004616846 0.004581216 0.002597255 0.009894696 -0.005384936 0.000006729 -0.004658662 0.004542425 -0.002636462 0.000389247 -0.005362394 0.004633432 0.000360084 -0.005386099 -0.004627970 -0.000592643 0.005006573 0.005292529 0.006369355 -0.000248213 -0.000002135 -0.000590207 0.004936761 -0.005249254 0.056316884 0.012608829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1478.81593310068 -1478.81595214224 -0.000019041563 -1478.81594483673 0.000007305509 -1478.81595529440 -0.000010457670 -1478.81595601996 -0.000000725558 -1478.81595609068 -0.000000070720 -1478.81595609850 -0.000000007819 -1478.81595609933 -0.000000000828 -1478.81595609941 -0.000000000079 -1478.81595609946 -0.000000000057 -1478.81595610 10 1.473536259901e+03 -6.311004419416e+03 1.944183892613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754163. IVT= 158568 IEndB= 158568 NGot= 939524096 MDV= 674739014 LenX= 674739014 LenY= 674692777 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= 23005 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.122450 -88.034794 -18.751308 -14.085754 -14.081390 -14.069978 -14.023954 -10.024670 -10.019307 -10.018665 -9.997049 -9.965451 -9.947728 -9.936079 -9.922218 -9.921003 -9.903352 -7.723835 -7.636789 -5.747378 -5.741628 -5.733081 -5.660867 -5.652994 -5.647259 -0.984751 -0.960688 -0.932395 -0.869223 -0.835770 -0.774220 -0.742852 -0.706892 -0.697939 -0.657616 -0.650780 -0.619416 -0.596363 -0.584118 -0.571367 -0.546121 -0.528782 -0.503731 -0.477440 -0.454960 -0.440390 -0.438984 -0.419028 -0.413290 -0.409838 -0.406921 -0.396334 -0.372725 -0.371401 -0.370780 -0.354092 -0.350557 -0.342768 -0.332347 -0.330097 -0.323388 -0.311800 -0.310494 -0.290768 -0.277035 -0.263952 -0.233909 -0.228165 -0.215531 -0.188774 -0.179721 -0.077117 -0.059244 -0.032694 -0.019631 0.002846 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1.516598 1.703097 5.099812 5.112907 5.146238 5.202252 5.233463 5.235561 7.413703 7.496025 22.344502 22.391201 22.455856 22.489407 22.554276 22.558384 22.580877 22.587197 22.631253 22.687071 31.447733 31.467205 31.479170 31.546953 41.555521 191.661227 191.761954 121.095963 121.096050 29.117649 22.044413 22.045389 22.046300 22.046463 15.956193 15.959911 15.955792 15.952447 15.951414 15.957290 15.956816 15.956657 15.958475 15.957700 18.392311 18.391266 17.451547 17.460753 17.472840 17.449626 17.463497 17.469528 1.850526 2.295563 2.028253 2.130972 2.110561 1.810370 1.630011 1.769664 1.753061 1.707453 1.709514 1.712388 1.772898 1.761921 1.979280 1.375387 1.750499 1.689255 1.726938 1.107292 0.896784 1.656814 1.619128 1.186183 1.746007 1.138228 1.116803 1.300194 2.058119 1.034329 1.428505 1.326833 1.587338 1.323688 2.047141 1.233936 1.069230 1.708079 1.515735 1.627024 1.974301 1.899754 2.341653 1.905031 1.829340 1.919859 2.074805 1.972442 1.889073 2.127279 2.635294 1.640155 1.863302 2.265570 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13.879794 13.856287 13.924845 13.855710 13.870837 29.752140 29.809342 57.401626 57.399930 57.397570 57.410647 57.394037 57.397698 57.398021 57.397944 57.374727 57.395774 80.072176 80.073212 80.071966 80.069685 105.842956 495.189566 495.315030 1.473536259901D+03 PT1172.300S 2017-06-28T20:00:03.000+02:00 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 S S O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.303088 0.017989 -0.245162 -0.095939 -0.137739 -0.337155 -0.004675 0.066368 0.143851 0.146404 -0.251569 -0.268604 -0.632667 -0.625478 -0.625902 -0.355550 -0.673679 0.344023 0.258237 0.267009 0.258515 0.277707 0.277700 0.257125 0.273272 0.257127 0.222537 0.222436 0.215557 0.229645 0.215529 0.00000 -14.06998 -14.02395 -10.02467 -10.01931 -10.01866 -9.99705 -9.96545 -9.94773 -9.93608 -9.92222 -9.92100 -9.90335 -7.72383 -7.63679 -5.74738 -5.74163 -5.73308 -5.66087 -5.65299 -5.64726 -0.98475 -0.96069 -0.93240 -0.86922 -0.83577 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143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -88.12245 -88.03479 -18.75131 -14.08575 -14.08139 -14.06998 -14.02395 -10.02467 -10.01931 -10.01866 -9.99705 -9.96545 -9.94773 -9.93608 -9.92222 -9.92100 -9.90335 -7.72383 -7.63679 -5.74738 -5.74163 -5.73308 -5.66087 -5.65299 -5.64726 -0.98475 -0.96069 -0.93240 -0.86922 -0.83577 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 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 0.74106 1.22733 0.97816 1.00695 1.08755 0.83812 1.78803 1.79627 1.81098 0.21211 0.21104 0.20903 0.57182 0.67451 0.85884 0.28926 0.53294 0.91953 0.74104 1.22736 0.97760 1.00880 1.06696 0.86298 1.80026 1.79679 1.79890 0.21133 0.21202 0.21234 0.71433 0.66833 0.68281 0.65560 0.55641 0.80803 1.13253 0.85917 0.97302 0.86737 1.27319 1.04834 1.05097 0.41953 0.25002 0.39306 1.15915 0.83108 0.82508 0.70025 0.96288 0.98091 1.14980 0.00330 0.07784 0.39327 1.15928 0.83099 0.82909 0.72028 0.97821 0.95047 1.12578 0.11801 0.00245 0.41906 1.15913 0.83110 0.82941 0.73727 0.96181 1.01259 1.14796 0.07087 0.17932 0.43704 1.15975 0.83031 0.88048 0.76292 0.95324 1.04469 0.92909 0.02331 0.14915 0.32087 1.17413 0.81408 0.74750 0.31324 0.87266 0.86689 0.91822 -0.05100 0.00699 0.23648 1.17424 0.81401 0.76577 0.29441 0.86477 0.89239 0.84870 -0.05065 0.05183 0.20523 1.17446 0.81395 0.78314 0.21258 0.89198 0.84270 0.77824 0.13025 0.05625 0.17008 1.17451 0.81427 0.77115 0.50731 0.85182 0.87038 0.79172 0.13614 0.09207 0.25373 1.17438 0.81415 0.77083 0.48814 0.86785 0.84674 0.83808 -0.02151 0.17319 0.23356 1.17425 0.81432 0.73618 0.71166 0.95619 0.76171 0.97316 0.18562 0.08100 0.22345 1.17440 0.81415 0.72858 0.76300 0.86977 0.77974 0.96986 0.07586 0.11459 0.30347 1.17424 0.81432 0.73580 0.70807 0.73674 0.98837 0.96652 0.06568 0.19664 0.22166 1.17428 0.81430 0.72189 0.62247 0.83678 0.88904 0.93538 0.05486 0.12455 0.17766 1.17425 0.81438 0.72507 0.68726 0.90812 0.87007 0.92387 0.20699 0.14352 0.21711 0.48085 0.17444 0.50614 0.23249 0.50787 0.23626 0.50613 0.23242 0.50836 0.21147 0.50836 0.21145 0.50643 0.23556 0.50430 0.22854 0.50642 0.23558 0.51190 0.26934 0.51190 0.26935 0.50989 0.27473 0.50994 0.26231 0.50989 0.27472 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 S S O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.246491 -0.001904 -0.267201 -0.083552 -0.133611 -0.366507 -0.053800 0.100813 0.139297 0.146362 -0.263107 -0.185436 -0.617541 -0.593438 -0.608036 -0.351189 -0.670646 0.344711 0.261370 0.255876 0.261453 0.280168 0.280195 0.258012 0.267161 0.258005 0.218763 0.218756 0.215384 0.227756 0.215394 0.00000 2.37337101e+00 1.15600357e-02 2.31118782e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.0325 0.0294 0.0006 6.0326 -111.0450 -122.0433 -116.4152 5.4084 -0.0048 0.0012 5.4561 -5.5421 0.0860 5.4084 -0.0048 0.0012 99.2558 -21.5426 0.2398 46.6150 -22.6062 0.0921 -7.7450 -6.8096 0.0689 -0.0118 -7016.3667 -1818.1936 -156.7156 457.1912 0.3235 204.1816 0.0933 0.5208 0.0497 -1778.5204 -1291.4969 -327.9793 0.0193 0.1595 92.2492 0 -1478.8159561 9.742E-9 2.223E-4 4.0565074,-4.1204486,0.0639413,4.0210078,-0.0035813,0.0009062 C01 [X(C10H14N4O1S2)] 2.373371 0.01156 0.0002311 @ -0.000721568 0.000033204 0.000002222 -0.000079656 -0.000351087 0.000072305 0.000321584 0.000815489 -0.000008718 0.000412097 0.000146239 0.000046740 -0.000076268 0.000076618 0.000040507 -0.000101253 0.000242713 0.000003174 -0.000106983 -0.000093008 0.000018369 0.000151375 0.000138360 0.000005022 0.000363883 -0.000098601 0.000004181 -0.000423883 -0.001160656 0.000027824 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AuxInfo=1/0/N:17,13,15,16,14,8,9,10,12,11,6,7,4,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:31SS1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s1;s5;s14;s16;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000096970 EM64L-G09RevD.01 28-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H14N4OS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 256.26319999999987 0 1 AuxInfo=1/0/N:17,13,15,16,14,8,9,10,12,11,6,7,4,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:31SS1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s1;s5;s14;s16;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22687.inp" -scrdir="/scratch/" chk=000096970-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000096970 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 32 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001127 0.000219 0.021939 0.007168 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.441774e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.4682507639 214 488 214 71 71 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 0 256.26319999999987 AuxInfo=1/0/N:17,13,15,16,14,8,9,10,12,11,6,7,4,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:31SS1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s1;s5;s14;s16;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.930020 0.000000 5.876538 5.131306 0.000000 5.237595 2.721749 4.190890 0.000000 6.311914 2.747881 2.388506 2.408089 0.000000 2.793224 5.897982 3.099170 3.553490 3.750993 0.000000 2.816420 5.209991 4.719529 2.488328 4.127594 2.280928 0.000000 3.969752 4.535063 2.411397 2.428611 2.377162 1.402080 2.310043 0.000000 3.929659 4.006678 3.684306 1.387501 2.745592 2.224907 1.391797 1.399825 0.000000 5.322515 4.132255 1.269956 2.921586 1.450925 2.576479 3.677776 1.431856 2.501328 0.000000 6.336502 1.719199 3.706382 1.407797 1.414923 4.183236 3.743251 2.815878 2.420137 2.559709 0.000000 1.795182 6.177186 4.399870 3.528628 4.535815 1.388196 1.361460 2.241990 2.171945 3.651717 4.553969 0.000000 5.754985 3.035681 5.669262 1.478459 3.775815 4.688227 2.967822 3.776768 2.480525 4.399758 2.502420 4.274771 0.000000 1.906924 8.091800 7.215631 5.398763 7.081320 4.168689 2.992098 4.975504 4.377754 6.407087 6.719580 2.816101 5.407800 0.000000 7.704513 3.022236 2.793617 3.756930 1.482160 5.033255 5.608987 3.735053 4.227689 2.484916 2.478842 5.954126 4.981253 8.553776 0.000000 2.806312 9.618540 8.562383 6.932869 8.588399 5.468145 4.524114 6.417634 5.904632 7.841618 8.255896 4.196113 6.876330 1.536508 10.053530 0.000000 4.224122 10.125014 9.749527 7.553309 9.476511 6.703619 5.349600 7.477233 6.733327 8.907776 8.940627 5.351620 7.194683 2.536757 10.958307 1.546294 0.000000 3.057692 6.678825 3.027634 4.493974 4.295069 1.019946 3.264829 2.155581 3.211933 2.932758 4.961866 2.171075 5.688507 4.725965 5.404793 5.857341 7.214900 0.000000 6.458807 2.927248 6.136491 2.123526 4.118839 5.372225 3.723264 4.411091 3.203720 4.893093 2.798557 5.000958 1.102438 6.057388 5.171328 7.490082 7.727420 6.351554 0.000000 5.037724 4.125746 6.081052 2.090673 4.498165 4.506572 2.424002 3.902780 2.503592 4.829191 3.386398 3.785351 1.099947 4.441921 5.827758 5.866050 6.110918 5.526358 1.813956 0.000000 6.462591 2.924024 6.136916 2.123294 4.117684 5.374729 3.726387 4.412663 3.205540 4.893468 2.796297 5.004147 1.102381 6.061073 5.169467 7.493908 7.730996 6.354027 1.781924 1.814208 0.000000 2.463408 7.678143 7.191067 5.047620 6.853465 4.270075 2.814150 4.895864 4.153990 6.302944 6.387506 2.928539 4.942380 1.101434 8.324015 2.207363 2.832109 4.930003 5.713890 3.964559 5.430645 0.000000 2.463401 7.677618 7.191626 5.047551 6.853813 4.270476 2.813825 4.896162 4.153989 6.303369 6.387688 2.928669 4.941706 1.101431 8.324346 2.207367 2.831964 4.930567 5.425889 3.964655 5.716141 1.793190 0.000000 8.282262 2.899841 3.554465 4.083778 2.126783 5.679211 6.086561 4.368068 4.714526 3.218393 2.763445 6.525616 5.157439 9.039014 1.102277 10.547088 11.390984 6.088490 5.412655 6.067600 5.108385 8.684524 8.866918 0.000000 7.765139 4.114445 2.220788 4.497456 2.089476 4.991911 5.997932 3.867138 4.678273 2.451007 3.372470 6.100957 5.838306 8.832674 1.099743 10.284768 11.309861 5.154969 6.090193 6.587640 6.088715 8.673612 8.674207 1.814571 0.000000 8.281565 2.899929 3.553373 4.084064 2.126873 5.678412 6.086237 4.367424 4.714288 3.217648 2.764240 6.525027 5.157729 9.038819 1.102297 10.546855 11.391009 6.087516 5.110599 6.068419 5.410448 8.866688 8.684658 1.783460 1.814458 0.000000 2.960407 10.099977 8.730869 7.407056 8.927309 5.658884 4.978376 6.700923 6.316158 8.096300 8.686872 4.489105 7.445713 2.177420 10.369277 1.106969 2.183350 5.933871 8.166201 6.470717 7.973551 2.548114 3.112155 10.812266 10.535655 10.957763 0.000000 2.960255 10.099618 8.731228 7.407033 8.927544 5.659083 4.978191 6.701077 6.316146 8.096561 8.687014 4.489116 7.445341 2.177425 10.369504 1.106971 2.183324 5.934195 7.968879 6.470861 8.169348 3.112153 2.548228 10.958226 10.536079 10.812039 1.780252 0.000000 4.568047 9.870383 9.825289 7.379996 9.394323 6.852545 5.324354 7.510878 6.668468 8.923434 8.772650 5.489407 6.910624 2.803722 10.869441 2.202943 1.105644 7.437112 7.515316 5.825450 7.303686 2.650291 3.198306 11.200373 11.279435 11.341975 2.547923 3.110450 0.000000 4.999850 11.228356 10.696929 8.647044 10.530391 7.618658 6.404076 8.475066 7.793473 9.906823 10.029473 6.301243 8.298146 3.500096 12.010447 2.193753 1.104458 8.047355 8.820223 7.212818 8.823840 3.843453 3.843428 12.453715 12.327534 12.453722 2.520912 2.521008 1.786049 0.000000 4.568002 9.870273 9.825747 7.380215 9.394749 6.852829 5.324383 7.511181 6.668664 8.923837 8.773026 5.489550 6.910502 2.803856 10.869859 2.202931 1.105639 7.437455 7.299742 5.825898 7.518172 3.198747 2.650276 11.342173 11.280009 11.200831 3.110455 2.547755 1.788193 1.786058 0.000000 C10H14N4OS2 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 0 256.26319999999987 AuxInfo=1/0/N:17,13,15,16,14,8,9,10,12,11,6,7,4,5,3,2,1/CRV:6.3,7.3,8.3,9.3,10.3,12.2,15.1,16.1/rA:31SS1O1NNNN2C3C3C3C3C3CCCCCHHHHHHHHHHHHHH/rB:;;;;;;s6;s4s7s8;s3s5s8;s2s4s5;s1s6s7;s4;s1;s5;s14;s16;s6;s13;s13;s13;s14;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7736441 0.1780476 0.1454064 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= 9591 NPrTT= 47368 LenC2= 8113 LenP2D= 25383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.43D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 202 202 202 202 202 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1478.47158380721 -1477.68126639709 0.790317410120 -1478.34388835480 -0.662621957709 -1478.72355630031 -0.379667945511 -1478.76387607048 -0.040319770168 -1478.80882545957 -0.044949389094 -1478.81517898349 -0.006353523918 -1478.81591410466 -0.000735121168 -1478.81604377827 -0.000129673615 -1478.81605201937 -0.000008241102 -1478.81605354474 -0.000001525362 -1478.81598443737 0.000069107364 -1478.81598468503 -0.000000247655 -1478.81598451898 0.000000166046 -1478.81598475644 -0.000000237460 -1478.81598477748 -0.000000021042 -1478.81598477866 -0.000000001177 -1478.81598477874 -0.000000000080 -1478.81598477877 -0.000000000025 -1478.81598477877 0.000000000001 -1478.81598478 20 1.473535962918e+03 -6.311003530975e+03 1.944183332514e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754515. IVT= 158920 IEndB= 158920 NGot= 402653184 MDV= 137867750 LenX= 137867750 LenY= 137821513 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= 23005 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= 402652656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269604941. 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= 23005 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= 1.06D-14 1.04D-09 XBig12= 5.85D+02 1.20D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.06D-14 1.04D-09 XBig12= 2.10D+02 2.82D+00. 93 vectors produced by pass 2 Test12= 1.06D-14 1.04D-09 XBig12= 1.28D+00 1.15D-01. 93 vectors produced by pass 3 Test12= 1.06D-14 1.04D-09 XBig12= 1.09D-03 4.49D-03. 68 vectors produced by pass 4 Test12= 1.06D-14 1.04D-09 XBig12= 2.64D-07 5.33D-05. 19 vectors produced by pass 5 Test12= 1.06D-14 1.04D-09 XBig12= 3.37D-11 7.84D-07. 2 vectors produced by pass 6 Test12= 1.06D-14 1.04D-09 XBig12= 8.08D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 461 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 285.967 9.238 192.531 -0.015 0.031 87.673 472.206 29.190 432.265 0.002 0.100 140.641 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1729.800S 2017-06-28T20:07:59.000+02:00 -88.12245 -88.03481 -18.75131 -14.08576 -14.08140 -14.06999 -14.02398 -10.02467 -10.01932 -10.01868 -9.99707 -9.96546 -9.94772 -9.93608 -9.92222 -9.92099 -9.90334 -7.72383 -7.63680 -5.74738 -5.74163 -5.73308 -5.66088 -5.65301 -5.64727 -0.98476 -0.96069 -0.93240 -0.86923 -0.83578 -0.77422 -0.74285 -0.70689 -0.69794 -0.65762 -0.65078 -0.61942 -0.59637 -0.58412 -0.57137 -0.54612 -0.52879 -0.50374 -0.47745 -0.45497 -0.44038 -0.43899 -0.41903 -0.41330 -0.40984 -0.40692 -0.39632 -0.37273 -0.37140 -0.37078 -0.35409 -0.35056 -0.34276 -0.33235 -0.33010 -0.32338 -0.31180 -0.31049 -0.29077 -0.27704 -0.26397 -0.23391 -0.22817 -0.21553 -0.18878 -0.17973 -0.07712 -0.05925 -0.03269 -0.01964 0.00284 0.04556 0.05587 0.06860 0.07155 0.08145 0.08892 0.09911 0.10187 0.11333 0.11837 0.12527 0.13974 0.14057 0.14968 0.15329 0.15924 0.16255 0.16493 0.17610 0.17680 0.18817 0.19008 0.19755 0.20224 0.20751 0.21135 0.22020 0.23618 0.23909 0.25370 0.25726 0.26382 0.26734 0.27045 0.28220 0.28381 0.28927 0.29497 0.30109 0.30618 0.30741 0.31564 0.33375 0.33597 0.34562 0.35542 0.35829 0.36388 0.37157 0.40246 0.40653 0.41174 0.42508 0.43650 0.44749 0.45854 0.46373 0.48544 0.51509 0.52421 0.53169 0.53631 0.55541 0.57895 0.58748 0.59463 0.60468 0.60580 0.62449 0.66122 0.67518 0.69951 0.70148 0.72055 0.74312 0.76390 0.77607 0.80499 0.81168 0.82259 0.84722 0.84938 0.86135 0.89442 0.91131 0.91925 0.92806 0.94191 0.97584 1.00167 1.01890 1.02607 1.03386 1.05279 1.05890 1.06995 1.07998 1.08914 1.10693 1.11348 1.12942 1.14267 1.17046 1.18716 1.19021 1.21472 1.28081 1.32731 1.39198 1.41186 1.42079 1.51658 1.70309 5.09981 5.11289 5.14622 5.20227 5.23349 5.23557 7.41370 7.49603 22.34449 22.39119 22.45584 22.48942 22.55427 22.55838 22.58087 22.58720 22.63127 22.68706 31.44772 31.46719 31.47916 31.54693 41.55552 191.66122 191.76195 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 S S O N N N N C C C C C C C C C C H H H H H H H H H H H H H H 0.246484 -0.001924 -0.267198 -0.083486 -0.133723 -0.366528 -0.053710 0.100749 0.139187 0.146430 -0.262988 -0.185409 -0.617598 -0.593528 -0.608078 -0.351167 -0.670526 0.344709 0.261385 0.255898 0.261467 0.280185 0.280213 0.258034 0.267166 0.258026 0.218747 0.218740 0.215348 0.227737 0.215357 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 S S O N N N N C C C C C C C C C C 0.246484 -0.001924 -0.267198 -0.083486 -0.133723 -0.021819 -0.053710 0.100749 0.139187 0.146430 -0.262988 -0.185409 0.161152 -0.033130 0.175148 0.086321 -0.012083 0.00000 -2.36548989e+00 1.90183803e-01 -2.32158345e-04 2.85966955e+02 9.23828482e+00 1.92531305e+02 -1.46213758e-02 3.09492251e-02 8.76731535e+01 0.0013 0.0023 0.0029 2.4809 7.6312 12.7698 22.5783 46.1754 52.6285 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 22.2088 46.1150 52.6072 63.1335 91.1252 101.7914 118.0042 155.6423 176.1848 185.0693 191.7618 213.2544 215.1507 221.8073 278.7490 308.1553 318.6849 326.0453 356.0557 357.3048 383.1632 403.4853 430.4431 479.1647 569.2761 615.4761 628.5703 634.2527 636.6130 677.7217 690.3059 720.6982 736.8836 749.0507 854.8613 858.7668 902.3341 925.3126 947.7181 1046.4226 1046.7696 1062.8168 1096.1467 1107.5546 1117.1626 1127.5438 1128.5550 1166.6321 1193.4959 1215.3531 1242.7819 1256.4052 1269.6866 1286.1599 1296.6238 1325.8365 1337.6394 1374.8581 1392.0979 1393.2804 1429.0364 1441.0919 1447.3764 1459.2104 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