Gaussian 09 GINC-KIMIK2101 CBGUSER 000152033 EM64L-G09RevD.01 2-Sep-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 292.2670999999998 0 1 AuxInfo=1/0/N:22,14,18,9,10,21,15,13,17,11,7,19,8,12,16,5,6,4,20,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:46SOO1C3C3C3C3C3CCC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s5;s5;s6;s7;s11;s12;s12;s13;;s15s16;s16;s16;s2s3s19;s2;s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11422.inp" -scrdir="/scratch/" chk=000152033.chk nprocshared=8 mem=21GB #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 000152033 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 32 16 16 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 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 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 21 21 21 22 22 22 6 8 20 21 20 5 6 7 8 9 10 11 23 24 25 26 27 28 29 30 12 31 13 14 15 32 33 34 35 17 36 17 18 19 37 38 39 40 20 41 22 42 43 44 45 46 1.7123 1.7124 1.3616 1.4314 1.2195 1.4098 1.3634 1.4447 1.3776 1.4844 1.4822 1.3461 1.0877 1.0813 1.095 1.0953 1.0951 1.0954 1.0953 1.0952 1.4697 1.0899 1.3509 1.5085 1.4514 1.0908 1.0916 1.0959 1.0959 1.3452 1.0823 1.4623 1.5118 1.3486 1.0895 1.0964 1.0952 1.091 1.4851 1.0892 1.5138 1.0957 1.0956 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 20 5 5 6 4 4 8 1 1 4 4 4 11 1 1 5 5 5 5 25 25 26 6 6 6 28 28 29 7 7 12 11 11 13 12 12 15 12 12 12 33 33 34 13 13 17 17 17 18 15 15 16 16 16 16 38 38 39 16 16 20 2 2 3 2 2 2 22 22 42 21 21 21 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 21 6 7 7 8 9 9 4 10 10 11 23 23 5 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 13 14 14 15 32 32 33 34 35 34 35 35 17 36 36 18 19 19 16 37 37 38 39 40 39 40 40 20 41 41 3 19 19 22 42 43 42 43 43 44 45 46 45 46 46 91.8064 115.4708 113.8676 124.27 121.8624 111.179 125.6334 123.1876 111.1101 118.6245 130.2653 127.1831 113.6823 119.1346 112.0369 119.9595 128.0037 110.6746 111.6723 110.5525 107.615 108.4854 107.7095 110.6694 110.2243 112.7708 108.0955 107.1411 107.7609 126.7665 117.3054 115.9279 118.1691 117.3551 124.4758 127.8023 118.2046 113.993 113.9719 110.445 110.4435 106.4905 106.527 108.7306 122.5599 117.2603 120.1773 117.3258 124.5175 118.1359 126.3733 118.8576 114.7678 110.8286 110.3583 114.9951 108.4417 103.4603 108.39 127.0074 118.5301 114.4555 126.6349 107.2119 126.146 109.0112 109.4553 109.459 109.7537 109.7605 109.3868 110.9518 110.604 110.6075 108.8463 108.8439 106.8737 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 8 8 6 6 21 21 20 20 20 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 4 8 8 8 1 1 1 4 4 4 4 4 23 23 7 7 31 31 11 11 14 14 11 11 11 13 13 13 12 12 32 32 13 13 36 36 18 18 19 19 17 17 17 19 19 19 17 17 18 18 16 16 41 41 2 2 2 42 42 42 43 43 43 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 21 6 6 8 8 20 20 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 4 10 5 24 3 19 22 42 43 8 9 8 9 1 10 1 10 11 23 11 23 1 24 1 24 25 26 27 25 26 27 28 29 30 28 29 30 12 31 12 31 13 14 13 14 15 32 15 32 33 34 35 33 34 35 17 36 17 36 16 37 16 37 15 37 15 37 38 39 40 38 39 40 20 41 20 41 2 3 2 3 44 45 46 44 45 46 44 45 46 -0.0031 -179.978 -0.0111 -179.9736 -0.0152 179.0565 -179.9922 -59.9372 59.9423 -0.0247 179.9376 179.945 -0.0927 0.0163 179.9875 -179.9542 0.017 90.8315 -89.078 -89.2011 90.8894 0.0218 179.9806 -179.9416 0.0173 57.1127 176.9813 -63.1131 -122.9294 -3.0608 116.8449 132.6363 -107.8411 12.6372 -47.3331 72.1895 -167.3322 179.77 -0.0379 -0.3249 179.8672 179.9967 0.0893 -0.1931 179.8995 179.9875 0.0777 -0.1122 179.978 -179.8922 -60.0711 60.2406 0.2068 120.0279 -119.6604 -179.9954 0.5811 -0.0824 -179.506 179.4844 -0.0737 -1.1084 179.3335 -1.699 177.8747 179.998 -0.4282 -43.624 76.52 -160.5053 134.7903 -105.0656 17.909 179.9989 1.0186 1.7086 -177.2717 -148.1998 30.8777 30.816 -150.1065 179.9982 -59.1052 59.1022 60.1275 -178.9759 -60.7685 -60.1226 60.774 178.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 223 276 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 12185 LenP2D= 37143. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.37D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00313 0.00583 0.00649 0.00676 0.00779 0.00894 0.01057 0.01173 0.01275 0.01409 0.01420 0.01468 0.01615 0.01686 0.01903 0.02022 0.02057 0.02079 0.02117 0.02140 0.02154 0.02208 0.02342 0.02416 0.02677 0.02771 0.02793 0.02814 0.03864 0.05433 0.05671 0.05696 0.05802 0.06091 0.06633 0.06992 0.07187 0.07242 0.07276 0.07319 0.07354 0.07384 0.11183 0.13562 0.15351 0.15464 0.15691 0.15938 0.15968 0.15973 0.15995 0.15998 0.16000 0.16000 0.16000 0.16004 0.16006 0.16012 0.16020 0.16034 0.16044 0.16049 0.16099 0.16128 0.16266 0.16285 0.20843 0.21159 0.21943 0.22017 0.22048 0.22174 0.22414 0.23621 0.23762 0.24227 0.24643 0.24897 0.25066 0.25087 0.25130 0.25429 0.26862 0.28913 0.30982 0.31427 0.31497 0.32250 0.33050 0.33792 0.33873 0.34120 0.34130 0.34141 0.34153 0.34157 0.34187 0.34205 0.34209 0.34230 0.34234 0.34241 0.34244 0.34249 0.34286 0.34442 0.34486 0.34654 0.34705 0.34770 0.34913 0.35016 0.35192 0.35617 0.35747 0.35825 0.35874 0.36305 0.37999 0.40730 0.41544 0.42220 0.43665 0.47927 0.50813 0.53748 0.55249 0.56161 0.56778 0.59606 0.90313 RFO step: Lambda=-3.69601992D-08. 1 2 3 0.00148038 0.00000104 0.00000000 0.00000068 0.00000005 0.00000005 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 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 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 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 3.40921 3.39188 2.67235 2.81459 2.38812 2.78070 2.65889 2.76110 2.60695 2.85979 2.84170 2.61149 2.07487 2.05676 2.09162 2.08429 2.09046 2.09110 2.09367 2.08482 2.75385 2.07125 2.63575 2.86956 2.72116 2.08176 2.07905 2.09110 2.09161 2.61846 2.07295 2.75501 2.86895 2.62289 2.08009 2.09123 2.09109 2.07642 2.77332 2.07216 2.88375 2.08958 2.08928 2.08903 2.08541 2.08547 1.58032 2.01747 1.96559 2.09981 2.21765 1.97620 2.16204 2.14492 1.94193 2.06367 2.27739 2.25334 1.99030 2.03945 1.96068 2.07926 2.24324 1.94741 1.93519 1.94598 1.87592 1.87602 1.88005 1.93383 1.95029 1.94624 1.87717 1.87986 1.87308 2.18236 2.08922 2.01143 2.06089 2.07655 2.14575 2.22730 2.03807 2.01781 1.96541 1.93493 1.93469 1.87853 1.87714 1.86917 2.15135 2.06659 2.06525 2.07988 2.05081 2.15250 2.19093 2.06076 2.03149 1.92665 1.92766 1.93962 1.87071 1.89796 1.89957 2.21923 2.07466 1.98929 2.11956 1.90230 2.26132 1.86316 1.89478 1.89570 1.96297 1.96399 1.88133 1.91823 1.93450 1.93564 1.89176 1.89156 1.89097 0.00352 -3.11929 0.00246 -3.13747 0.00198 -3.13854 3.10491 -1.05816 0.98305 0.01050 -3.13788 3.13573 -0.01265 -0.00836 3.11148 -3.13225 -0.01241 2.95928 -0.16678 -0.20124 2.95588 -0.00766 3.13208 3.14064 -0.00281 1.07300 -3.11971 -1.02495 -2.07602 0.01446 2.10922 2.28541 -1.90471 0.19165 -0.83317 1.25989 -2.92693 3.13340 -0.02943 -0.02409 3.09626 3.12346 -0.01764 0.00227 -3.13883 -3.13835 0.00080 0.00274 -3.14130 -3.13769 -1.03187 1.04163 0.00442 2.11024 -2.09945 3.13412 -0.00515 -0.00505 3.13886 -3.13878 0.00089 0.00049 3.14016 -0.00592 3.13757 3.13489 -0.00481 -1.04572 1.01997 3.13007 2.09671 -2.12078 -0.01068 -3.13961 -0.00147 0.00115 3.13930 3.12846 -0.01195 -0.00983 3.13294 3.14028 -1.05214 1.04904 1.06398 -3.12845 -1.02726 -1.06488 1.02588 3.12706 0.00000 0.00000 -0.00009 -0.00003 0.00003 -0.00003 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00014 0.00017 0.00010 -0.00006 -0.00017 -0.00019 -0.00002 -0.00013 -0.00015 0.00012 0.00018 0.00020 0.00025 0.00003 0.00001 -0.00003 -0.00004 0.00007 0.00009 -0.00020 -0.00018 0.00066 0.00060 0.00053 0.00094 0.00088 0.00082 0.00011 0.00008 -0.00017 -0.00020 -0.00008 -0.00007 -0.00005 -0.00004 -0.00014 -0.00015 -0.00013 -0.00011 -0.00013 -0.00010 -0.00007 -0.00008 -0.00006 0.00000 -0.00002 -0.00002 -0.00012 -0.00004 -0.00008 -0.00001 0.00009 0.00002 0.00001 0.00002 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00007 -0.00001 -0.00003 -0.00002 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00002 0.00001 -0.00003 0.00002 0.00001 0.00003 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00002 -0.00002 0.00001 0.00000 0.00007 -0.00006 -0.00002 0.00007 -0.00006 0.00002 -0.00005 0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00001 0.00005 0.00007 0.00000 -0.00005 0.00001 -0.00006 -0.00001 0.00008 -0.00004 0.00003 -0.00005 0.00010 -0.00005 -0.00002 0.00000 0.00002 0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00006 -0.00008 0.00007 -0.00002 -0.00005 0.00002 0.00003 -0.00010 -0.00003 0.00014 0.00005 -0.00005 0.00000 0.00003 -0.00006 0.00005 0.00001 0.00009 -0.00012 -0.00007 0.00002 0.00005 0.00000 0.00000 0.00000 0.00005 -0.00002 0.00008 -0.00009 0.00002 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00010 0.00003 -0.00002 0.00002 0.00005 0.00003 -0.00186 -0.00195 -0.00195 0.00014 0.00022 0.00048 0.00055 -0.00015 -0.00007 -0.00051 -0.00043 0.00094 0.00082 0.00132 0.00121 -0.00006 -0.00011 -0.00014 -0.00019 -0.00066 -0.00061 -0.00065 -0.00057 -0.00053 -0.00057 -0.00093 -0.00087 -0.00088 -0.00101 -0.00096 -0.00096 0.00036 0.00046 0.00048 0.00057 0.00011 0.00014 0.00002 0.00005 0.00035 0.00025 0.00031 0.00022 -0.00009 -0.00021 -0.00022 -0.00006 -0.00018 -0.00019 0.00019 0.00031 0.00028 0.00041 0.00019 0.00012 0.00006 -0.00001 0.00003 0.00009 -0.00028 -0.00021 0.00114 0.00114 0.00098 0.00146 0.00146 0.00131 0.00010 0.00006 -0.00022 -0.00026 -0.00028 -0.00030 -0.00024 -0.00026 -0.00023 -0.00022 -0.00023 -0.00018 -0.00018 -0.00018 -0.00009 -0.00008 -0.00008 3.40921 3.39186 2.67233 2.81447 2.38808 2.78062 2.65888 2.76119 2.60697 2.85980 2.84172 2.61145 2.07485 2.05676 2.09161 2.08428 2.09047 2.09108 2.09366 2.08483 2.75392 2.07124 2.63572 2.86954 2.72120 2.08176 2.07905 2.09112 2.09160 2.61844 2.07295 2.75506 2.86892 2.62287 2.08010 2.09120 2.09110 2.07642 2.77334 2.07214 2.88377 2.08961 2.08927 2.08903 2.08541 2.08547 1.58031 2.01753 1.96562 2.09979 2.21765 1.97620 2.16210 2.14486 1.94192 2.06375 2.27733 2.25336 1.99025 2.03948 1.96068 2.07927 2.24324 1.94736 1.93518 1.94603 1.87599 1.87602 1.88000 1.93384 1.95023 1.94623 1.87725 1.87982 1.87312 2.18231 2.08931 2.01138 2.06086 2.07655 2.14577 2.22733 2.03809 2.01776 1.96541 1.93490 1.93475 1.87844 1.87720 1.86915 2.15130 2.06660 2.06528 2.07978 2.05077 2.15263 2.19098 2.06071 2.03149 1.92668 1.92760 1.93967 1.87072 1.89805 1.89945 2.21916 2.07468 1.98934 2.11956 1.90231 2.26132 1.86321 1.89476 1.89578 1.96288 1.96401 1.88130 1.91822 1.93449 1.93565 1.89178 1.89156 1.89097 0.00362 -3.11926 0.00245 -3.13744 0.00203 -3.13851 3.10305 -1.06011 0.98109 0.01064 -3.13766 3.13620 -0.01210 -0.00851 3.11141 -3.13276 -0.01284 2.96022 -0.16596 -0.19992 2.95709 -0.00772 3.13197 3.14050 -0.00299 1.07234 -3.12032 -1.02561 -2.07660 0.01393 2.10865 2.28448 -1.90558 0.19077 -0.83419 1.25894 -2.92790 3.13376 -0.02898 -0.02361 3.09683 3.12357 -0.01750 0.00229 -3.13879 -3.13800 0.00105 0.00305 -3.14109 -3.13778 -1.03208 1.04141 0.00436 2.11006 -2.09964 3.13430 -0.00484 -0.00477 3.13927 -3.13859 0.00101 0.00055 3.14015 -0.00589 3.13766 3.13460 -0.00502 -1.04458 1.02111 3.13105 2.09817 -2.11932 -0.00938 -3.13951 -0.00141 0.00093 3.13904 3.12817 -0.01226 -0.01007 3.13268 3.14005 -1.05237 1.04881 1.06379 -3.12862 -1.02744 -1.06497 1.02580 3.12698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000095 0.000010 0.006238 0.001480 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.417767e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 4 5 5 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 16 16 16 17 18 18 18 19 19 21 21 21 22 22 22 6 8 20 21 20 5 6 7 8 9 10 11 23 24 25 26 27 28 29 30 12 31 13 14 15 32 33 34 35 17 36 17 18 19 37 38 39 40 20 41 22 42 43 44 45 46 1.8041 1.7949 1.4141 1.4894 1.2637 1.4715 1.407 1.4611 1.3795 1.5133 1.5038 1.3819 1.098 1.0884 1.1068 1.103 1.1062 1.1066 1.1079 1.1032 1.4573 1.0961 1.3948 1.5185 1.44 1.1016 1.1002 1.1066 1.1068 1.3856 1.097 1.4579 1.5182 1.388 1.1007 1.1066 1.1066 1.0988 1.4676 1.0965 1.526 1.1058 1.1056 1.1055 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 6 20 5 5 6 4 4 8 1 1 4 4 4 11 1 1 5 5 5 5 25 25 26 6 6 6 28 28 29 7 7 12 11 11 13 12 12 15 12 12 12 33 33 34 13 13 17 17 17 18 15 15 16 16 16 16 38 38 39 16 16 20 2 2 3 2 2 2 22 22 42 21 21 21 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 8 21 6 7 7 8 9 9 4 10 10 11 23 23 5 24 24 25 26 27 26 27 27 28 29 30 29 30 30 12 31 31 13 14 14 15 32 32 33 34 35 34 35 35 17 36 36 18 19 19 16 37 37 38 39 40 39 40 40 20 41 41 3 19 19 22 42 43 42 43 43 44 45 46 45 46 46 90.5455 115.5925 112.6202 120.3103 127.0618 113.2281 123.8757 122.8951 111.2647 118.2398 130.4847 129.107 114.0359 116.8516 112.3388 119.1328 128.5283 111.5785 110.8784 111.4964 107.4822 107.488 107.719 110.8003 111.7436 111.5113 107.5539 107.7078 107.3198 125.04 119.7034 115.2465 118.08 118.9774 122.9425 127.6151 116.773 115.6117 112.6095 110.8632 110.8498 107.6318 107.552 107.0958 123.2631 118.4069 118.3299 119.1685 117.5025 123.329 125.5311 118.0731 116.3957 110.3887 110.4466 111.1322 107.1836 108.7452 108.8374 127.1523 118.8694 113.978 121.4416 108.994 129.5644 106.7513 108.5628 108.6156 112.4697 112.5281 107.7924 109.9065 110.8384 110.9042 108.3899 108.3784 108.3445 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 8 8 6 6 21 21 20 20 20 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 4 8 8 8 1 1 1 4 4 4 4 4 23 23 7 7 31 31 11 11 14 14 11 11 11 13 13 13 12 12 32 32 13 13 36 36 18 18 19 19 17 17 17 19 19 19 17 17 18 18 16 16 41 41 2 2 2 42 42 42 43 43 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 21 21 21 21 21 21 21 21 6 6 8 8 20 20 21 21 21 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 4 10 5 24 3 19 22 42 43 8 9 8 9 1 10 1 10 11 23 11 23 1 24 1 24 25 26 27 25 26 27 28 29 30 28 29 30 12 31 12 31 13 14 13 14 15 32 15 32 33 34 35 33 34 35 17 36 17 36 16 37 16 37 15 37 15 37 38 39 40 38 39 40 20 41 20 41 2 3 2 3 44 45 46 44 45 46 44 45 0.2019 -178.7222 0.1412 -179.7635 0.1137 -179.8251 177.898 -60.6278 56.3245 0.6016 -179.787 179.6639 -0.7248 -0.4791 178.2746 -179.4646 -0.7109 169.5544 -9.5559 -11.5304 169.3593 -0.4387 179.4549 179.9456 -0.1608 61.4781 -178.7461 -58.7255 -118.9472 0.8286 120.8492 130.9444 -109.1318 10.9807 -47.7372 72.1866 -167.7009 179.5307 -1.6865 -1.3801 177.4028 178.9612 -1.0109 0.1301 -179.842 -179.8141 0.0457 0.1567 -179.9835 -179.7763 -59.1218 59.681 0.2531 120.9076 -120.2896 179.5716 -0.2953 -0.2896 179.8436 -179.8388 0.0509 0.0282 179.9179 -0.3392 179.7695 179.6157 -0.2756 -59.9152 58.4402 179.3401 120.1327 -121.5119 -0.612 -179.8867 -0.0843 0.0662 179.8685 179.2473 -0.6849 -0.5632 179.5045 179.9249 -60.2833 60.1056 60.9614 -179.2468 -58.8579 -61.0134 58.7784 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2670999999998 AuxInfo=1/0/N:22,14,18,9,10,21,15,13,17,11,7,19,8,12,16,5,6,4,20,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:46SOO1C3C3C3C3C3CCC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s5;s5;s6;s7;s11;s12;s12;s13;;s15s16;s16;s16;s2s3s19;s2;s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.977896 0.000000 14.026018 2.307095 0.000000 2.544068 11.970632 11.773110 0.000000 2.569064 12.755215 12.512123 1.409836 0.000000 1.712291 12.543932 12.515502 1.363364 2.324193 0.000000 3.936956 10.823243 10.489226 1.444708 2.523616 2.454677 0.000000 1.712371 13.846839 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3.174675 4.629545 5.512607 1.106563 2.923056 4.130833 4.526166 5.322216 5.894917 8.018927 6.586944 8.835718 8.750862 10.203299 12.208386 12.735134 4.200850 5.676161 5.603280 6.390698 5.839730 0.000000 3.509696 10.775012 11.233215 3.086478 4.359858 2.173288 3.465046 4.604287 5.651774 1.107921 3.177827 4.445905 4.748098 5.732287 6.139174 8.202127 6.748450 9.107019 8.861727 10.324167 12.261464 12.710023 4.556047 5.624828 6.047169 6.483003 5.748782 1.786475 0.000000 2.829289 12.035136 12.547825 3.508233 4.526220 2.166820 4.311150 4.360890 5.987015 1.103240 4.345900 5.684590 6.084181 6.859946 7.475308 9.535105 8.088805 10.436144 10.170154 11.625189 13.515136 13.913384 5.347046 5.275038 6.328216 6.663865 6.388590 1.784452 1.781122 0.000000 4.759371 9.337491 9.431035 2.852637 4.289390 2.967726 2.147604 5.149156 5.118887 2.562002 1.096060 2.165064 2.592352 3.529753 4.029789 6.325493 4.881928 7.039000 7.204015 8.663657 10.817955 11.490146 3.096844 6.228492 5.202733 6.163027 5.029949 2.242129 2.295692 3.611541 0.000000 6.999381 7.090329 7.218212 5.024899 6.403666 5.211276 3.976457 7.370925 6.986437 4.554088 2.594620 2.131490 1.101620 3.532543 2.158362 4.138932 2.681272 5.040151 4.950566 6.413006 8.567217 9.281728 4.580780 8.440881 6.912377 8.075728 6.722766 4.002686 4.090578 5.453065 2.256298 0.000000 8.168342 8.484082 7.488642 5.537270 6.336298 6.541227 4.080530 7.674449 6.057727 6.724983 3.500763 2.191077 2.704392 1.100187 2.686962 4.793669 4.025367 4.472462 6.157840 7.292794 9.748285 10.901158 3.673397 8.550334 5.598408 7.076054 5.609658 6.202129 6.615075 7.797002 4.349856 3.795366 0.000000 6.921362 9.843740 9.009669 4.322724 4.996426 5.416326 2.970259 6.321383 4.715114 5.821009 2.863281 2.174210 3.288968 1.106564 3.867439 6.199882 5.226577 6.042090 7.507909 8.727376 11.162045 12.243319 2.397863 7.163518 4.094095 5.727321 4.525776 5.284141 5.982020 6.855211 3.876405 4.180715 1.781126 0.000000 6.968664 9.821618 8.994690 4.325135 4.908988 5.501432 2.965527 6.267986 4.506757 6.000204 2.867060 2.174245 3.285600 1.106831 3.859839 6.186963 5.216084 6.031265 7.492129 8.709832 11.138137 12.208366 2.361661 7.078205 4.222816 5.501135 3.918286 5.734529 5.897075 7.096794 3.877744 4.178416 1.780434 1.780352 0.000000 9.189695 6.452531 5.560206 6.715945 7.776687 7.429546 5.294318 9.028923 7.763587 7.210033 4.251500 2.816629 2.186270 2.792192 1.096959 2.762277 2.136793 2.639787 4.127876 5.276650 7.728202 8.869727 5.236695 9.997640 7.401050 8.829166 7.313530 6.592919 6.910817 8.217327 4.691866 3.127099 2.031712 3.528827 3.521211 0.000000 9.384336 4.663262 5.003035 7.446944 8.805483 7.609158 6.331281 9.797038 9.284401 6.809422 4.961083 4.098200 2.703482 5.079214 2.137080 2.182639 1.100737 3.544655 2.599779 4.064788 6.142711 6.873246 6.790117 10.864468 9.139054 10.380620 8.932613 6.201160 6.264607 7.585875 4.675415 2.427766 4.810668 5.801202 5.790903 3.102891 0.000000 11.461279 5.212404 3.740973 9.028896 10.094647 9.684608 7.615889 11.346437 10.033661 9.331698 6.562720 5.158224 4.355981 5.004221 2.988246 2.167982 2.864798 1.106633 3.276888 3.863707 6.218210 7.555427 7.517269 12.314709 9.550307 11.082281 9.622720 8.585601 9.060606 10.265696 6.908303 5.052540 4.057427 5.485646 5.761153 2.438247 3.883278 0.000000 11.457378 5.220584 3.762148 8.995239 10.013383 9.701608 7.578878 11.279472 9.895827 9.419498 6.533934 5.127746 4.332927 4.966606 2.965534 2.168658 2.855465 1.106556 3.285066 3.877465 6.227786 7.548683 7.467024 12.226562 9.563957 10.924510 9.310538 8.846250 8.982169 10.405156 6.883851 5.036360 4.019705 5.729183 5.438953 2.405387 3.878821 1.781194 0.000000 12.793506 4.073999 2.192455 10.403767 11.500099 11.003827 9.004825 12.738612 11.457242 10.563789 7.879263 6.496849 5.530794 6.447077 4.091262 2.171415 3.488577 1.098792 2.680352 2.661934 4.856569 6.290409 8.957357 13.717622 11.063572 12.505129 10.946905 9.886008 10.148909 11.478596 8.115112 6.069297 5.494546 7.077572 7.062243 3.728270 4.348444 1.792625 1.793595 0.000000 11.623483 2.397044 3.360545 9.740798 11.097460 9.864308 8.615699 12.086446 11.540643 8.976395 7.250946 6.308596 4.928480 7.098263 3.997475 2.144418 2.611932 3.540960 1.096542 2.159663 3.886168 4.585370 9.025878 13.154687 11.367547 12.636496 11.146300 8.355720 8.390636 9.667063 6.954405 4.718254 6.605462 7.815050 7.798326 4.626767 2.294667 4.181816 4.187125 3.770492 0.000000 15.872423 2.118880 2.694905 13.879921 15.189037 14.092723 12.654903 16.255112 15.474022 13.223158 11.337123 10.208960 8.919102 10.643106 7.696869 5.208845 6.449452 5.556774 4.059882 2.725386 1.105761 2.200289 12.902884 17.313656 15.158476 16.567283 15.055546 12.506160 12.707193 13.889641 11.172396 8.923720 9.872753 11.249102 11.369839 7.881638 6.529870 6.112420 6.384121 4.817612 4.358040 0.000000 15.874697 2.119436 2.638217 13.852618 15.126640 14.107097 12.621617 16.204913 15.368751 13.294497 11.311287 10.176407 8.893649 10.597410 7.664617 5.175549 6.425993 5.502908 4.040510 2.694575 1.105597 2.200886 12.855946 17.246751 15.147385 16.445700 14.839307 12.694006 12.662459 14.007351 11.155818 8.910448 9.822448 11.341561 11.180856 7.837217 6.521918 6.314745 6.075620 4.750292 4.359253 1.786668 0.000000 17.173315 3.393535 4.859789 15.388644 16.748077 15.447868 14.266692 17.721674 17.160051 14.449176 12.905009 11.914912 10.556001 12.533230 9.473115 7.065627 8.127385 7.671681 5.739006 4.593644 2.167846 1.105465 14.636055 18.791573 16.963670 18.252352 16.711031 13.832915 13.815148 15.016126 12.581155 10.364613 11.853949 13.229641 13.194267 9.825270 7.948536 8.373708 8.368837 7.015642 5.655243 2.549348 2.550452 0.000000 15.801549 2.674309 4.635684 14.103179 15.468559 14.110113 13.041798 16.395388 15.940860 13.095954 11.674297 10.775831 9.402077 11.513394 8.435377 6.194137 7.070932 7.039019 4.836331 4.002976 2.178230 1.103551 13.475815 17.460335 15.833928 17.023228 15.468663 12.564746 12.388974 13.651297 11.282266 9.115355 10.926400 12.282741 12.113929 8.911087 6.756166 7.849030 7.630623 6.576737 4.536684 3.113935 2.549613 1.791539 0.000000 15.798215 2.673828 4.668519 14.129116 15.528778 14.094709 13.073215 16.444122 16.041724 13.022348 11.698516 10.805882 9.425440 11.554917 8.464123 6.221627 7.091669 7.081103 4.852153 4.023790 2.179084 1.103583 13.519898 17.525570 15.843786 17.140081 15.675771 12.373598 12.433690 13.529184 11.297749 9.127481 10.971199 12.196666 12.288233 8.949755 6.763074 7.686749 7.878666 6.625627 4.534869 2.550331 3.114902 1.791436 1.789501 0.000000 0.7149435 0.0520289 0.0486859 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= 253 253 253 253 253 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 84788 LenC2= 12036 LenP2D= 36726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.06D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 251 251 251 251 251 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1285.00441981230 -1285.06383416209 -0.059414349796 -1285.39196255837 -0.328128396277 -1284.07316080738 1.318801750992 -1285.43871486490 -1.365554057518 -1285.57559499972 -0.136880134826 -1285.58348497572 -0.007889975995 -1285.58452058706 -0.001035611348 -1285.58483860629 -0.000318019224 -1285.58485379652 -0.000015190236 -1285.58493551398 -0.000081717460 -1285.58493542026 0.000000093726 -1285.58493566329 -0.000000243030 -1285.58493588473 -0.000000221438 -1285.58493590918 -0.000000024452 -1285.58493591263 -0.000000003449 -1285.58493591273 -0.000000000107 -1285.58493591277 -0.000000000035 -1285.58493591 18 1.281671611490e+03 -6.347542436088e+03 2.112364330913e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 2818572288 MDV= 2087688604 LenX= 2087688604 LenY= 2087611987 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.52907764e-01 -2.45280349e-01 -2.44607028e-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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 8 8 6 6 6 6 6 6 6 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 1 1 1 1 1 1 1 -0.044326216 -0.039451752 -0.004937935 -0.000986429 -0.021388475 0.007045443 0.032721653 0.046040519 -0.012217391 0.018147798 -0.000353500 -0.001592100 -0.017516956 0.004578915 0.018334161 0.008665306 -0.010815478 -0.023315436 0.002276594 0.019992147 -0.014970093 -0.008587358 0.017002348 0.025815102 0.001805090 0.005344288 0.004572757 0.006076565 -0.001493985 -0.006394867 0.017472788 -0.004626709 0.004421917 -0.029096183 0.008993026 -0.008942974 0.031381311 -0.007676543 0.008625317 0.003580538 -0.000079106 0.000205159 -0.030473559 0.008220650 -0.007902595 -0.009927612 0.025626288 -0.024134396 0.035154743 -0.016052187 0.015076030 -0.006546465 0.001932859 -0.011771466 0.009661755 -0.019119834 0.020115297 -0.059792390 -0.026305138 0.008959154 0.029892680 -0.003193246 -0.002476555 -0.005937321 -0.006439639 0.001960070 0.002652706 0.008724276 -0.006858632 -0.002698539 0.001272529 0.003663021 0.003244341 0.006924618 -0.001943951 -0.003742125 0.000415684 0.003465144 0.007015815 0.001851956 0.002944398 0.003854446 0.003002418 -0.005074095 0.006632098 -0.004487649 -0.001755967 -0.004279925 -0.003229835 -0.000743616 0.002086970 -0.005742542 0.004985169 -0.002208698 -0.005471463 0.004555194 0.007246997 0.000624812 -0.000099495 -0.005569936 -0.000616865 -0.004723255 -0.005764353 0.004321154 0.000983096 0.002486204 0.006923534 -0.006272517 -0.002536141 -0.005973552 0.005510550 -0.009533721 0.000676040 -0.002585713 -0.000493985 0.006895442 0.000886171 0.007416644 0.000255453 0.006437994 0.000713578 -0.006462283 0.003108889 0.001440948 0.006401596 -0.004960554 0.002433552 0.007838175 0.001817224 0.006394261 0.001012866 -0.000998731 0.000514742 -0.001821713 0.006287322 -0.000952214 -0.004070099 -0.005102246 0.059792390 0.013555833 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1285.62748248204 -1285.62754225927 -0.000059777235 -1285.62765527956 -0.000113020286 -1285.62764906106 0.000006218494 -1285.62765608609 -0.000007025022 -1285.62765613810 -0.000000052010 -1285.62765625960 -0.000000121500 -1285.62765626209 -0.000000002492 -1285.62765626222 -0.000000000126 -1285.62765626226 -0.000000000040 -1285.62765626226 -0.000000000003 -1285.62765626 11 1.279984511451e+03 -6.289204599688e+03 2.084187052319e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510513. IVT= 251034 IEndB= 251034 NGot= 2818572288 MDV= 2087688604 LenX= 2087688604 LenY= 2087611987 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.116994 -18.787394 -18.741547 -10.011912 -9.944825 -9.944443 -9.932356 -9.928681 -9.924415 -9.922414 -9.921343 -9.916069 -9.915830 -9.911532 -9.911361 -9.910166 -9.910113 -9.905914 -9.903356 -9.901134 -9.887741 -9.882732 -7.718824 -5.740586 -5.735934 -5.730577 -0.984936 -0.908003 -0.811948 -0.766602 -0.751716 -0.718508 -0.713719 -0.699681 -0.686876 -0.665107 -0.640552 -0.637695 -0.626240 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22.401861 22.458135 22.498005 22.503373 22.538113 22.562658 22.595433 22.617758 22.625318 22.626398 22.643367 22.650335 22.683936 22.712482 22.744950 22.767685 22.780093 22.800564 41.524749 41.565382 191.677443 121.095915 29.115913 29.117344 15.957007 15.955113 15.959800 15.956664 15.955997 15.953856 15.955779 15.954207 15.953502 15.954229 15.955957 15.954149 15.954276 15.953610 15.953620 15.956056 15.955539 15.956651 15.955069 18.391612 17.453682 17.459765 17.469681 2.472092 2.802797 1.650791 1.502879 1.528502 1.680371 1.503108 1.593714 1.596169 1.552354 1.507007 1.517204 1.491073 1.728843 1.536623 1.590237 1.578666 1.451027 1.539666 1.172378 1.344022 1.580910 1.222844 1.309711 1.096540 1.337446 1.330922 0.928961 1.649140 1.472102 1.365934 0.997661 1.215814 1.009834 0.990105 1.346898 1.427455 1.303180 1.298193 1.314208 1.297202 1.419958 1.387274 1.311380 1.192386 1.405254 1.627319 1.194277 1.405539 1.064627 1.573429 2.106630 1.170706 1.268584 2.256749 1.433303 2.437887 1.285884 1.361494 1.536527 1.660827 1.649006 1.933196 1.672465 1.552268 1.880210 1.604711 1.436078 1.599658 1.772866 1.314141 1.154222 1.213901 1.128154 1.146833 1.099930 1.114709 1.032123 0.987730 1.181696 1.146275 1.126197 1.194874 1.066594 1.183760 1.012256 1.404623 1.234430 1.073760 1.217823 1.070681 1.155649 1.473615 1.043323 1.471447 1.374657 1.225214 1.691372 1.834667 1.722345 1.389367 1.180466 1.300202 1.348461 1.309971 1.342817 1.431855 1.172986 1.385209 1.369947 1.287990 1.347572 1.181048 1.553927 1.470382 1.541216 1.462660 1.422568 1.474886 1.661930 1.638185 1.477945 1.511784 1.550680 1.878547 1.621039 1.681277 2.130917 1.573554 1.921250 2.280207 2.300545 1.595215 1.815838 1.812815 1.429043 1.875381 1.723305 1.850119 1.930534 2.287154 1.702874 1.970368 1.979943 1.992010 1.955614 2.109816 2.547084 1.714144 2.287936 2.612154 2.151325 1.872023 1.995089 1.966739 2.590780 1.884240 2.474780 2.609669 2.410479 2.621725 2.463384 2.823554 2.559047 2.179487 2.200760 2.204481 2.666942 2.600475 2.311255 2.685749 2.548094 2.252358 2.138849 2.576351 2.746544 2.824630 2.773307 2.879807 2.800628 3.028153 2.803475 2.993482 3.024266 3.025237 2.919293 2.993840 2.922166 2.887413 2.936538 2.967049 2.822992 2.728682 2.716674 2.616536 2.625547 2.714991 2.582794 2.679958 2.726941 2.640137 2.627570 2.632715 2.604610 2.860660 2.937038 2.864363 2.939428 3.007287 2.837073 2.701015 2.733594 2.758056 2.652993 2.721190 2.771967 2.797017 2.863775 2.864329 2.801288 2.799835 2.899253 5.052766 5.372283 13.840229 13.895164 13.873759 29.779007 57.410276 57.409940 57.409127 57.405259 57.406223 57.403933 57.405964 57.401160 57.395964 57.388641 57.384395 57.392414 57.398553 57.397313 57.401666 57.391847 57.392418 57.390473 57.392127 105.850146 105.841051 495.256907 1.279984511451D+03 PT10882.900S Sat Sep 2 13:29:50 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O C C C C C C C 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 H H H H H H H 0.346688 -0.230697 -0.222873 0.385261 0.378376 -0.416762 -0.323090 -0.785729 -0.804549 -0.755416 -0.313802 0.434572 -0.377656 -0.839321 -0.220488 0.474104 -0.328364 -0.840619 -0.516720 0.190320 -0.229153 -0.682762 0.247481 0.282021 0.229745 0.227824 0.240396 0.236391 0.246200 0.231074 0.239942 0.224385 0.233220 0.236866 0.238042 0.243386 0.231419 0.213427 0.240265 0.271410 0.247566 0.221044 0.224759 0.213738 0.228670 0.229410 0.00000 -9.94444 -9.93236 -9.92868 -9.92441 -9.92241 -9.92134 -9.91607 -9.91583 -9.91153 -9.91136 -9.91017 -9.91011 -9.90591 -9.90336 -9.90113 -9.88774 -9.88273 -7.71882 -5.74059 -5.73593 -5.73058 -0.98494 -0.90800 -0.81195 -0.76660 -0.75172 -0.71851 -0.71372 -0.69968 -0.68688 -0.66511 -0.64055 -0.63770 -0.62624 -0.60229 -0.58971 -0.56275 -0.53428 -0.50937 -0.49748 -0.48618 -0.47180 -0.46755 -0.44215 -0.43847 -0.42231 -0.42032 -0.41566 -0.39307 -0.39080 -0.38505 -0.38229 -0.38157 -0.38025 -0.37793 -0.37460 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6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 0.74106 1.22733 0.97796 1.00734 1.09168 0.84574 1.79294 1.79685 1.80585 0.21124 0.21042 0.20984 0.63468 0.68805 0.79233 0.37838 0.48632 0.84254 1.13243 0.85925 0.95171 0.90739 1.00573 1.14342 1.25651 0.20841 0.34482 0.47436 1.13252 0.85919 0.97341 0.85988 1.25182 1.09139 1.03507 0.40202 0.27473 0.39556 1.17433 0.81388 0.74765 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-0.07090 -0.24409 0.18975 1.17441 0.81395 0.75429 0.56476 0.91581 0.92361 0.76382 0.02168 0.12756 0.25424 1.17415 0.81428 0.72002 0.75471 0.97130 0.85833 0.91530 0.28729 0.15661 0.19666 1.17434 0.81400 0.74763 0.58813 0.88746 0.93867 0.79672 0.09294 0.16134 0.27800 1.17463 0.81388 0.80011 0.25517 0.90512 0.79911 0.74155 0.06520 0.05790 0.17004 1.17443 0.81423 0.74990 0.59450 0.66799 0.93483 0.97363 0.03248 0.08247 0.19712 1.17422 0.81436 0.72611 0.68085 0.91453 0.87149 0.93249 0.19684 0.13275 0.23129 0.51941 0.24591 0.50892 0.21624 0.50812 0.26162 0.51030 0.25666 0.50783 0.25654 0.50515 0.24723 0.50572 0.25541 0.50922 0.25289 0.51949 0.24457 0.51526 0.27062 0.51392 0.25512 0.50696 0.25728 0.50699 0.25930 0.51826 0.24728 0.51503 0.26243 0.50683 0.26680 0.50708 0.26791 0.50269 0.19180 0.51096 0.24844 0.51315 0.26288 0.51279 0.26197 0.50776 0.28431 0.50895 0.26271 0.50899 0.26268 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O C C C C C C C 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 H H H H H H H 0.259482 -0.284033 -0.275600 0.412284 0.433623 -0.339231 -0.304538 -0.739644 -0.820909 -0.777169 -0.330781 0.395403 -0.356133 -0.834275 -0.222505 0.453626 -0.314135 -0.848636 -0.479233 0.217293 -0.221586 -0.674933 0.234679 0.274838 0.230259 0.233038 0.235628 0.247621 0.238866 0.237886 0.235940 0.214120 0.230959 0.235760 0.233711 0.234458 0.222539 0.226378 0.225011 0.305520 0.240599 0.223975 0.225244 0.207929 0.228337 0.228333 0.00000 -1.21558588e+00 -6.83975691e-02 7.63135628e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.0897 -0.1738 0.1940 3.1007 -138.5951 -130.4489 -145.5605 -19.1333 0.8526 0.9957 -0.3936 7.7526 -7.3590 -19.1333 0.8526 0.9957 135.2565 55.1741 29.9988 11.3314 -26.1470 39.2346 63.7932 21.4727 8.1421 -1.5576 -22953.8962 -2038.5818 -259.7383 -1397.8545 283.3380 11.4583 26.4223 403.9942 16.4196 -4564.7256 -4391.8103 -384.9459 100.3207 145.2012 -17.7089 0 -1285.6276563 7.307E-9 1.939E-5 -0.2926298,5.7638669,-5.4712371,-14.2251273,0.6338612,0.7402722 C01 [X(C19H24O2S1)] -1.2155859 -0.0683976 0.0763136 @ 0.000002355 0.000001777 -0.000001751 -0.000008362 0.000098057 -0.000027288 0.000012955 0.000028444 -0.000002925 -0.000051719 0.000011790 0.000000426 0.000047063 -0.000025829 -0.000010427 -0.000006754 -0.000009052 -0.000004604 0.000049152 0.000016825 0.000011095 -0.000007659 0.000014862 -0.000005669 -0.000016228 0.000007287 -0.000006967 0.000015655 -0.000000678 -0.000018390 -0.000039122 -0.000010873 0.000010321 0.000029744 0.000010725 -0.000000910 -0.000033094 -0.000005388 -0.000001728 0.000004683 -0.000007250 0.000027740 0.000027521 0.000004027 0.000000619 0.000055012 0.000014749 -0.000010432 -0.000025267 0.000006235 -0.000002402 -0.000015213 -0.000000577 -0.000001560 -0.000024354 -0.000008729 0.000006212 0.000032453 -0.000122130 0.000027490 -0.000035642 -0.000016485 0.000015050 -0.000001034 -0.000005746 0.000000948 -0.000007233 -0.000003271 -0.000007180 -0.000000589 -0.000004983 0.000004432 0.000007422 -0.000003730 0.000004922 0.000001931 -0.000003604 0.000005608 -0.000001165 0.000003707 0.000006035 -0.000003395 0.000005626 -0.000001580 -0.000001054 0.000000825 -0.000003465 -0.000003325 0.000001128 -0.000010955 0.000000776 -0.000005222 -0.000009319 0.000004053 -0.000000493 -0.000003609 -0.000001470 0.000000114 -0.000004039 0.000000242 0.000007110 -0.000003501 -0.000004991 -0.000000902 -0.000001776 -0.000001388 0.000000337 0.000008984 -0.000003063 -0.000004725 -0.000001790 -0.000006122 -0.000001025 0.000013084 0.000000879 -0.000000612 0.000009163 0.000002369 -0.000000577 0.000008898 -0.000002770 0.000005727 -0.000002822 0.000002945 -0.000001130 -0.000002464 0.000002137 0.000003604 -0.000002133 0.000002062 0.000000441 -0.000003539 -0.000000285 -0.000000802 -0.000004059 -0.000000111 0.000000413 -0.000003743 292.2670999999998 AuxInfo=1/0/N:22,14,18,9,10,21,15,13,17,11,7,19,8,12,16,5,6,4,20,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:46SOO1C3C3C3C3C3CCC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s5;s5;s6;s7;s11;s12;s12;s13;;s15s16;s16;s16;s2s3s19;s2;s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2101 CBGUSER 000152033 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C19H24O2S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 292.2670999999998 0 1 AuxInfo=1/0/N:22,14,18,9,10,21,15,13,17,11,7,19,8,12,16,5,6,4,20,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:46SOO1C3C3C3C3C3CCC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s5;s5;s6;s7;s11;s12;s12;s13;;s15s16;s16;s16;s2s3s19;s2;s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13714.inp" -scrdir="/scratch/" chk=000152033-Freq.chk nprocshared=8 mem=21GB #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 000152033 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 32 16 16 12 12 12 12 12 12 12 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 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 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 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 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| 0.000134 0.000025 0.030155 0.007882 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.026409e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1639.4053667133 276 636 276 85 85 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 46 46 46 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2670999999998 AuxInfo=1/0/N:22,14,18,9,10,21,15,13,17,11,7,19,8,12,16,5,6,4,20,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:46SOO1C3C3C3C3C3CCC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s5;s5;s6;s7;s11;s12;s12;s13;;s15s16;s16;s16;s2s3s19;s2;s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 14.020008 0.000000 14.187595 2.336936 0.000000 2.660006 12.099661 11.970918 0.000000 2.647090 13.432521 13.177438 1.471483 0.000000 1.804075 12.257906 12.388024 1.407026 2.395336 0.000000 4.094032 10.928049 10.646354 1.461112 2.543669 2.567599 0.000000 1.794905 14.455164 14.340298 2.381090 1.379538 2.556957 3.738326 0.000000 4.111642 13.796152 13.290557 2.633992 1.513337 3.832358 3.052450 2.541848 0.000000 2.843111 11.366750 11.735423 2.643560 3.867436 1.503763 3.264020 4.018114 5.242095 0.000000 4.939843 9.580698 9.404286 2.567467 3.860221 3.188811 1.381943 4.943378 4.412126 3.253472 0.000000 6.381382 8.539980 8.135289 3.908416 5.048803 4.641176 2.519114 6.248159 5.279140 4.615763 1.457274 0.000000 7.277689 7.195820 6.962979 5.012972 6.275829 5.483297 3.745795 7.387660 6.628036 5.096483 2.445924 1.394780 0.000000 7.084681 9.142362 8.351022 4.444775 5.243678 5.488097 2.992941 6.576489 5.036799 5.779452 2.563908 1.518504 2.560229 0.000000 8.709159 6.081211 5.598055 6.385603 7.583127 6.916778 5.048583 8.750687 7.779872 6.513525 3.827102 2.543754 1.439978 3.102321 0.000000 11.078912 3.690694 3.113577 8.865832 10.098014 9.279284 7.563402 11.238189 10.296447 8.676152 6.298427 5.070498 3.853700 5.486892 2.528507 0.000000 9.639536 4.743792 4.549421 7.483768 8.760160 7.841431 6.231407 9.857822 9.064738 7.221863 4.922856 3.799142 2.486414 4.487420 1.385628 1.457891 0.000000 11.701180 4.484683 3.036681 9.305130 10.406426 9.913848 7.907210 11.641123 10.388327 9.503821 6.782508 5.398222 4.449247 5.387662 3.009605 1.518182 2.566671 0.000000 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15.517902 15.361361 3.437177 2.226715 3.615666 4.732080 1.088390 2.909759 5.041825 5.984454 7.247462 8.424766 7.462078 9.767733 12.267738 10.901292 12.622685 13.309239 14.739260 16.985594 17.703848 4.879284 0.000000 4.715182 13.578707 12.957507 2.976905 2.178840 4.242134 3.066253 3.268369 1.106839 5.546997 4.374480 5.062215 6.445505 4.624494 7.511453 10.012447 8.836742 10.007924 11.248335 12.568773 14.969043 15.928418 2.369298 3.665769 0.000000 4.424767 14.889673 14.362528 3.536432 2.167124 4.557917 4.134813 2.658768 1.102958 6.034467 5.499979 6.379067 7.728145 6.083438 8.871539 11.383263 10.160661 11.444028 12.581213 13.928276 16.299561 17.203105 3.684974 2.583786 1.781878 0.000000 4.719390 13.357320 12.795848 2.957688 2.177345 4.232934 3.038783 3.277468 1.106222 5.544042 4.263327 4.971918 6.300095 4.642608 7.376993 9.850335 8.664657 9.895053 11.054767 12.379064 14.749065 15.674274 2.466969 3.681196 1.784574 1.784075 0.000000 3.649009 10.728903 11.054951 2.936602 4.272880 2.160463 3.174675 4.629545 5.512607 1.106563 2.923056 4.130833 4.526166 5.322216 5.894917 8.018928 6.586945 8.835718 8.750862 10.203300 12.208386 12.735134 4.200850 5.676161 5.603280 6.390698 5.839731 0.000000 3.509696 10.775012 11.233215 3.086478 4.359860 2.173288 3.465047 4.604287 5.651775 1.107921 3.177828 4.445905 4.748098 5.732287 6.139174 8.202127 6.748451 9.107019 8.861726 10.324167 12.261464 12.710023 4.556048 5.624829 6.047169 6.483003 5.748783 1.786475 0.000000 2.829289 12.035135 12.547825 3.508233 4.526221 2.166820 4.311150 4.360890 5.987016 1.103240 4.345900 5.684590 6.084180 6.859946 7.475308 9.535105 8.088805 10.436143 10.170154 11.625189 13.515136 13.913384 5.347046 5.275038 6.328216 6.663865 6.388591 1.784452 1.781122 0.000000 4.759371 9.337491 9.431035 2.852637 4.289391 2.967725 2.147605 5.149156 5.118887 2.562002 1.096060 2.165064 2.592351 3.529753 4.029789 6.325494 4.881928 7.039000 7.204015 8.663658 10.817955 11.490146 3.096845 6.228492 5.202734 6.163027 5.029950 2.242129 2.295692 3.611541 0.000000 6.999380 7.090329 7.218213 5.024899 6.403666 5.211275 3.976457 7.370925 6.986437 4.554088 2.594619 2.131489 1.101619 3.532543 2.158362 4.138933 2.681272 5.040151 4.950566 6.413007 8.567217 9.281728 4.580781 8.440880 6.912377 8.075728 6.722766 4.002686 4.090578 5.453065 2.256297 0.000000 8.168342 8.484082 7.488642 5.537270 6.336299 6.541228 4.080531 7.674450 6.057728 6.724983 3.500762 2.191078 2.704392 1.100188 2.686963 4.793669 4.025367 4.472462 6.157839 7.292795 9.748285 10.901158 3.673397 8.550334 5.598408 7.076054 5.609658 6.202130 6.615075 7.797002 4.349856 3.795366 0.000000 6.921362 9.843740 9.009668 4.322725 4.996427 5.416327 2.970259 6.321384 4.715115 5.821008 2.863281 2.174211 3.288968 1.106564 3.867439 6.199882 5.226577 6.042089 7.507908 8.727376 11.162045 12.243319 2.397864 7.163519 4.094096 5.727322 4.525777 5.284141 5.982021 6.855211 3.876405 4.180715 1.781126 0.000000 6.968664 9.821618 8.994689 4.325136 4.908989 5.501432 2.965527 6.267986 4.506758 6.000204 2.867060 2.174245 3.285600 1.106831 3.859839 6.186963 5.216084 6.031264 7.492128 8.709832 11.138137 12.208365 2.361661 7.078205 4.222816 5.501136 3.918286 5.734530 5.897075 7.096794 3.877745 4.178415 1.780434 1.780353 0.000000 9.189695 6.452532 5.560206 6.715945 7.776687 7.429546 5.294318 9.028923 7.763587 7.210033 4.251499 2.816629 2.186270 2.792192 1.096960 2.762278 2.136794 2.639788 4.127876 5.276651 7.728202 8.869727 5.236695 9.997640 7.401050 8.829166 7.313530 6.592919 6.910817 8.217327 4.691867 3.127099 2.031712 3.528826 3.521211 0.000000 9.384336 4.663261 5.003035 7.446945 8.805484 7.609158 6.331281 9.797038 9.284402 6.809422 4.961083 4.098200 2.703482 5.079214 2.137080 2.182640 1.100738 3.544655 2.599778 4.064788 6.142711 6.873245 6.790118 10.864468 9.139055 10.380621 8.932614 6.201160 6.264607 7.585875 4.675415 2.427767 4.810668 5.801202 5.790904 3.102892 0.000000 11.461278 5.212404 3.740974 9.028895 10.094647 9.684607 7.615889 11.346437 10.033661 9.331698 6.562719 5.158224 4.355982 5.004220 2.988246 2.167981 2.864798 1.106634 3.276888 3.863707 6.218210 7.555427 7.517268 12.314709 9.550307 11.082281 9.622720 8.585601 9.060606 10.265695 6.908303 5.052540 4.057427 5.485645 5.761152 2.438247 3.883278 0.000000 11.457377 5.220584 3.762148 8.995239 10.013383 9.701607 7.578878 11.279472 9.895827 9.419498 6.533934 5.127746 4.332928 4.966606 2.965534 2.168658 2.855465 1.106556 3.285066 3.877466 6.227786 7.548683 7.467024 12.226562 9.563957 10.924510 9.310538 8.846250 8.982169 10.405156 6.883851 5.036360 4.019705 5.729182 5.438952 2.405387 3.878821 1.781194 0.000000 12.793506 4.073999 2.192455 10.403768 11.500100 11.003827 9.004825 12.738612 11.457243 10.563789 7.879263 6.496850 5.530795 6.447078 4.091262 2.171415 3.488578 1.098793 2.680352 2.661934 4.856569 6.290409 8.957358 13.717623 11.063573 12.505129 10.946905 9.886009 10.148909 11.478596 8.115112 6.069297 5.494546 7.077572 7.062243 3.728270 4.348444 1.792626 1.793596 0.000000 11.623483 2.397043 3.360546 9.740799 11.097461 9.864308 8.615700 12.086447 11.540644 8.976395 7.250946 6.308596 4.928481 7.098264 3.997475 2.144419 2.611932 3.540961 1.096543 2.159663 3.886167 4.585370 9.025879 13.154687 11.367548 12.636497 11.146301 8.355720 8.390636 9.667063 6.954405 4.718255 6.605463 7.815051 7.798326 4.626768 2.294667 4.181816 4.187126 3.770493 0.000000 15.872422 2.118880 2.694906 13.879920 15.189037 14.092722 12.654903 16.255112 15.474022 13.223157 11.337122 10.208960 8.919102 10.643106 7.696869 5.208845 6.449451 5.556774 4.059882 2.725386 1.105760 2.200289 12.902884 17.313656 15.158476 16.567283 15.055547 12.506160 12.707192 13.889640 11.172396 8.923720 9.872753 11.249101 11.369839 7.881639 6.529870 6.112420 6.384122 4.817612 4.358040 0.000000 15.874696 2.119436 2.638218 13.852618 15.126640 14.107097 12.621618 16.204913 15.368752 13.294497 11.311287 10.176407 8.893649 10.597410 7.664616 5.175549 6.425993 5.502908 4.040511 2.694575 1.105597 2.200885 12.855947 17.246751 15.147386 16.445701 14.839307 12.694006 12.662459 14.007350 11.155818 8.910449 9.822448 11.341561 11.180856 7.837217 6.521918 6.314745 6.075620 4.750292 4.359252 1.786668 0.000000 17.173314 3.393535 4.859789 15.388644 16.748078 15.447867 14.266692 17.721674 17.160052 14.449175 12.905008 11.914912 10.556001 12.533230 9.473115 7.065627 8.127384 7.671681 5.739006 4.593644 2.167846 1.105465 14.636055 18.791573 16.963670 18.252352 16.711031 13.832915 13.815147 15.016126 12.581155 10.364613 11.853949 13.229641 13.194267 9.825270 7.948536 8.373708 8.368837 7.015642 5.655243 2.549348 2.550452 0.000000 15.801548 2.674308 4.635685 14.103178 15.468559 14.110112 13.041798 16.395388 15.940860 13.095953 11.674296 10.775831 9.402077 11.513394 8.435376 6.194137 7.070932 7.039019 4.836332 4.002975 2.178231 1.103551 13.475815 17.460335 15.833928 17.023228 15.468663 12.564746 12.388973 13.651296 11.282266 9.115355 10.926400 12.282741 12.113929 8.911088 6.756165 7.849030 7.630623 6.576737 4.536683 3.113935 2.549613 1.791539 0.000000 15.798215 2.673828 4.668520 14.129115 15.528778 14.094709 13.073215 16.444122 16.041724 13.022347 11.698516 10.805881 9.425440 11.554917 8.464123 6.221627 7.091668 7.081103 4.852154 4.023790 2.179084 1.103584 13.519898 17.525570 15.843786 17.140081 15.675771 12.373598 12.433689 13.529184 11.297749 9.127481 10.971199 12.196666 12.288233 8.949755 6.763073 7.686749 7.878666 6.625627 4.534868 2.550331 3.114901 1.791436 1.789501 0.000000 C19H24O2S 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 292.2670999999998 AuxInfo=1/0/N:22,14,18,9,10,21,15,13,17,11,7,19,8,12,16,5,6,4,20,3,2,1/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.1/rA:46SOO1C3C3C3C3C3CCC3C3C3CC3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s1s4;s4;s1s5;s5;s6;s7;s11;s12;s12;s13;;s15s16;s16;s16;s2s3s19;s2;s21;s7;s8;s9;s9;s9;s10;s10;s10;s11;s13;s14;s14;s14;s15;s17;s18;s18;s18;s19;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7149435 0.0520289 0.0486859 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= 17020 NPrTT= 84788 LenC2= 12036 LenP2D= 36726. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.06D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 251 251 251 251 251 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1285.07838859332 -1285.10544976258 -0.027061169258 -1285.42785796446 -0.322408201879 -1282.40889641411 3.018961550352 -1285.17169559160 -2.762799177494 -1285.55328403566 -0.381588444053 -1285.59926997281 -0.045985937156 -1285.62366146001 -0.024391487199 -1285.62670528109 -0.003043821079 -1285.62746174654 -0.000756465453 -1285.62750072984 -0.000038983300 -1285.62751415098 -0.000013421136 -1285.62767790843 -0.000163757451 -1285.62767766999 0.000000238443 -1285.62767821422 -0.000000544228 -1285.62767840391 -0.000000189694 -1285.62767843896 -0.000000035046 -1285.62767844020 -0.000000001244 -1285.62767844048 -0.000000000285 -1285.62767844055 -0.000000000062 -1285.62767844056 -0.000000000011 -1285.62767844 21 1.279984367404e+03 -6.289204137098e+03 2.084186724541e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510973. IVT= 251494 IEndB= 251494 NGot= 2818572288 MDV= 2087688144 LenX= 2087688144 LenY= 2087611527 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= 38226 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 2818571548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741273167. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 5.90D+03 7.43D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.37D+03 7.25D+00. 138 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 4.45D+00 1.40D-01. 138 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 2.02D-03 4.46D-03. 83 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 2.82D-07 5.29D-05. 12 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 4.88D-11 4.00D-07. 2 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 5.17D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 649 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 813.043 -4.248 237.768 2.184 -1.182 120.620 1821.761 -40.348 464.782 -2.709 -1.728 191.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2881.500S Sat Sep 2 13:36:00 2017 -88.11700 -18.78739 -18.74155 -10.01192 -9.94483 -9.94444 -9.93236 -9.92869 -9.92442 -9.92241 -9.92134 -9.91607 -9.91584 -9.91154 -9.91137 -9.91017 -9.91011 -9.90592 -9.90336 -9.90113 -9.88774 -9.88273 -7.71883 -5.74059 -5.73594 -5.73058 -0.98494 -0.90800 -0.81195 -0.76660 -0.75172 -0.71851 -0.71372 -0.69968 -0.68688 -0.66511 -0.64055 -0.63770 -0.62624 -0.60230 -0.58971 -0.56275 -0.53428 -0.50937 -0.49748 -0.48618 -0.47180 -0.46755 -0.44215 -0.43847 -0.42231 -0.42033 -0.41566 -0.39307 -0.39080 -0.38506 -0.38230 -0.38157 -0.38025 -0.37793 -0.37461 -0.36281 -0.35894 -0.35630 -0.34748 -0.34222 -0.34020 -0.33657 -0.32656 -0.32292 -0.32005 -0.31719 -0.31194 -0.31023 -0.30710 -0.29988 -0.29806 -0.28876 -0.27856 -0.24845 -0.23955 -0.21809 -0.21015 -0.20593 -0.17369 -0.10905 -0.06270 -0.03478 -0.00412 -0.00201 0.03067 0.04490 0.05137 0.05780 0.07104 0.07260 0.08395 0.09277 0.09550 0.09620 0.10082 0.11222 0.11546 0.12850 0.13238 0.13588 0.13972 0.14441 0.14809 0.14908 0.15586 0.15731 0.16239 0.16537 0.17107 0.17119 0.17606 0.17779 0.18080 0.18312 0.18808 0.19732 0.19746 0.20190 0.21236 0.21849 0.22776 0.23196 0.24276 0.24454 0.24695 0.25256 0.25469 0.26386 0.27152 0.27479 0.27711 0.28013 0.28174 0.28693 0.29091 0.29802 0.30155 0.30547 0.31163 0.31449 0.32453 0.32466 0.33115 0.33399 0.34060 0.34532 0.34967 0.35790 0.36071 0.36490 0.37043 0.37278 0.37654 0.37993 0.38824 0.39688 0.40555 0.40917 0.41204 0.42462 0.42746 0.43240 0.43595 0.44867 0.45707 0.45871 0.46748 0.47689 0.47941 0.48666 0.49393 0.49836 0.49967 0.50987 0.51898 0.53006 0.54713 0.54918 0.55370 0.56564 0.58033 0.59965 0.60708 0.60952 0.61796 0.64218 0.67946 0.68387 0.70357 0.72584 0.72815 0.73552 0.77461 0.79354 0.81065 0.83067 0.85682 0.86563 0.87602 0.88470 0.89107 0.89933 0.91849 0.92495 0.92800 0.94678 0.95371 0.97152 0.98267 0.98818 1.01895 1.02717 1.03598 1.05462 1.06087 1.06840 1.06959 1.07610 1.07773 1.07980 1.08568 1.08961 1.09075 1.09359 1.10166 1.12544 1.15235 1.16202 1.17637 1.22200 1.23884 1.26484 1.27307 1.28719 1.29654 1.32896 1.34708 1.36214 1.39909 1.42179 1.45593 1.47607 1.67441 1.75885 5.09060 5.11894 5.23704 7.42055 22.31104 22.40186 22.45813 22.49800 22.50337 22.53811 22.56266 22.59543 22.61776 22.62532 22.62640 22.64336 22.65033 22.68394 22.71248 22.74495 22.76768 22.78009 22.80056 41.52475 41.56538 191.67744 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 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 S O O C C C C C C C 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 H H H H H H H 0.259489 -0.284030 -0.275574 0.412271 0.433650 -0.339228 -0.304512 -0.739684 -0.820902 -0.777195 -0.330860 0.395479 -0.356164 -0.834277 -0.222503 0.453631 -0.314175 -0.848641 -0.479247 0.217254 -0.221573 -0.674933 0.234681 0.274849 0.230253 0.233034 0.235625 0.247631 0.238875 0.237891 0.235964 0.214126 0.230959 0.235756 0.233701 0.234468 0.222546 0.226386 0.225019 0.305529 0.240613 0.223975 0.225245 0.207928 0.228337 0.228333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S O O C C C C C C C C C C C C C C C C C C C 0.259489 -0.284030 -0.275574 0.412271 0.433650 -0.339228 -0.069831 -0.464834 -0.121990 -0.052798 -0.094896 0.395479 -0.142039 -0.133861 0.011965 0.453631 -0.091628 -0.091707 -0.238634 0.217254 0.227647 -0.010335 0.00000 1.21729565e+00 7.41454540e-02 3.60722600e-02 8.13042799e+02 -4.24772098e+00 2.37768108e+02 2.18446665e+00 -1.18219378e+00 1.20620352e+02 -0.0011 -0.0007 0.0020 1.9025 2.9795 8.3489 11.6104 25.4491 27.3692 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3622 25.4367 27.3533 33.0688 50.6564 68.2857 74.2395 81.3585 89.4669 119.2611 134.5430 140.2262 145.7850 150.6420 174.4681 187.7569 199.0104 204.7206 238.7468 244.3302 252.0571 259.1808 262.8121 287.1067 289.5893 313.4971 315.8405 327.7090 354.6318 389.2346 411.2372 413.2742 480.0158 488.1301 520.5584 527.0745 536.0191 541.0448 593.0059 618.0953 653.8394 684.3702 686.7205 726.4164 743.0976 797.8506 802.0648 815.6534 843.5349 845.3573 858.6724 865.6146 878.4525 904.5363 910.6987 957.9309 962.5128 978.5379 978.9003 1009.8761 1024.5774 1025.3248 1033.6217 1037.9141 1042.4972 1043.6673 1046.7079 1103.0302 1113.5467 1117.2221 1135.3920 1168.1485 1183.6054 1214.3228 1234.2577 1247.1373 1256.6464 1279.8971 1299.3744 1315.6972 1327.1787 1350.9531 1379.1522 1384.7031 1391.7537 1398.3025 1400.8078 1401.1882 1401.6131 1406.8637 1463.0653 1464.0024 1466.0382 1469.6218 1470.9336 1472.8100 1473.1699 1473.9634 1476.8859 1487.0191 1495.8025 1502.0528 1559.0043 1564.7443 1580.1162 1597.7518 1613.3840 1630.9202 2964.5888 2973.8158 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