Gaussian 09 GINC-KIMIK2077 CBGUSER 000225012 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 242.20999999999987 0 1 AuxInfo=1/0/N:18,16,17,3,20,2,19,12,13,5,15,4,14,11,8,7,10,6,9,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:39N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;s9;s8s10;s7;s7;s9;s10;s12;s13;s16s17;s14;s15s19;s2;s2;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7890.inp" -scrdir="/scratch/" chk=000225012.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000225012 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 6 9 3 4 21 22 5 23 24 6 25 26 7 27 28 8 12 13 11 29 10 14 11 15 30 16 31 17 32 19 33 20 34 18 35 18 36 37 20 38 39 1.3334 1.3924 1.5331 1.5356 1.1071 1.109 1.5369 1.1083 1.1076 1.5065 1.1136 1.1087 1.5049 1.1093 1.1087 1.4413 1.4034 1.4037 1.3694 1.0868 1.4235 1.4337 1.4311 1.428 1.0901 1.3974 1.0877 1.3971 1.088 1.3714 1.0909 1.3729 1.089 1.3984 1.0886 1.3986 1.0887 1.0874 1.4271 1.0899 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 3 3 3 4 4 21 2 2 2 5 5 23 2 2 2 6 6 25 3 3 3 7 7 27 1 1 4 5 5 12 6 6 11 1 1 10 9 9 11 8 8 10 7 7 16 7 7 17 9 9 19 10 10 20 12 12 18 13 13 18 16 16 17 14 14 20 15 15 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 4 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 4 8 8 12 13 13 11 29 29 10 14 14 11 15 15 10 30 30 16 31 31 17 32 32 19 33 33 20 34 34 18 35 35 18 36 36 17 37 37 20 38 38 19 39 39 118.7085 111.1281 110.1351 110.0927 110.1547 109.3418 105.8521 111.3396 110.1453 110.2909 109.5791 109.6475 105.6817 110.9605 109.6771 110.7176 110.0474 109.6982 105.6057 110.665 109.971 110.0552 110.384 110.4996 105.1312 117.6415 122.5564 119.8016 120.2821 120.216 119.5007 119.2149 119.0264 121.7586 121.856 118.4314 119.7125 117.8503 119.0527 123.097 119.8135 121.2768 118.9097 120.1305 120.0141 119.8554 120.1344 119.9794 119.8861 119.6426 118.2118 122.1457 120.2219 118.7417 121.0364 120.2457 119.8271 119.9272 120.243 119.8291 119.9279 119.7455 120.1339 120.1206 120.7802 120.6713 118.5484 120.5901 120.8399 118.57 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 9 9 6 6 4 4 4 21 21 21 22 22 22 3 3 3 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 25 25 26 26 3 3 27 27 28 28 1 1 4 4 5 5 13 13 5 5 12 12 6 6 29 29 1 1 14 14 1 1 10 10 9 9 15 15 9 9 11 11 7 7 31 31 7 7 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 38 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 6 6 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 20 4 8 10 14 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 1 8 1 8 1 8 12 13 12 13 12 13 11 29 11 29 16 31 16 31 17 32 17 32 10 30 10 30 11 15 11 15 19 33 19 33 8 30 8 30 20 34 20 34 18 35 18 35 18 36 18 36 20 38 20 38 19 39 19 39 17 37 17 37 16 37 16 37 15 39 15 39 179.9209 0.1669 -0.0427 179.9637 179.3217 57.5498 -58.7193 -58.3266 179.9016 63.6324 58.027 -63.7449 179.986 178.748 -59.4598 56.689 56.4076 178.1999 -65.6514 -59.5184 62.2739 178.4226 179.7256 -58.0563 57.3048 -58.1743 64.0437 179.4048 57.3947 179.6127 -65.0262 107.8232 -72.4157 -13.7524 166.0087 -129.5255 50.2356 -91.4594 88.1361 146.5645 -33.84 30.7016 -149.7029 -0.1649 179.7696 -179.9137 0.0207 179.8072 -0.1327 0.2088 -179.7311 -179.7992 0.1137 -0.2006 179.7124 0.0325 179.9701 -179.9001 0.0376 -0.0811 179.9818 179.9124 -0.0247 -179.9767 0.0171 0.0295 -179.9766 0.0822 -179.857 -179.9834 0.0774 0.0041 -179.9979 -179.9295 0.0684 -0.0786 179.9204 179.8614 -0.1397 0.0621 -179.9394 -179.8509 0.1476 -0.0137 179.9925 179.9927 -0.0011 0.012 -179.997 -179.986 0.005 -0.0612 179.9465 179.9399 -0.0525 0.0695 -179.9382 -179.9291 0.0632 -0.0072 -179.9984 179.9867 -0.0045 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 224 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9980 LenP2D= 31716. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.44D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00069 0.00077 0.00280 0.00301 0.00317 0.01507 0.01669 0.01705 0.01727 0.01893 0.01931 0.01948 0.01979 0.02070 0.02078 0.02079 0.02089 0.02097 0.02104 0.02108 0.02117 0.02117 0.02121 0.02134 0.02161 0.02200 0.02265 0.02775 0.03477 0.03504 0.04083 0.04181 0.04738 0.04846 0.05342 0.05575 0.08233 0.08289 0.08992 0.09303 0.11949 0.12191 0.12285 0.12833 0.13673 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16017 0.16023 0.16126 0.21190 0.21958 0.21988 0.22000 0.22005 0.22301 0.22452 0.22799 0.23100 0.23534 0.23799 0.24594 0.24811 0.24896 0.25908 0.28442 0.28998 0.29730 0.31866 0.32156 0.32499 0.32681 0.32717 0.32728 0.32766 0.32840 0.32910 0.34135 0.34576 0.34736 0.34823 0.34844 0.34946 0.34958 0.34966 0.35021 0.35061 0.35119 0.35168 0.35854 0.38742 0.38998 0.39498 0.41164 0.41619 0.41853 0.42256 0.45074 0.45174 0.45823 0.46218 0.48372 0.49054 0.50136 0.50456 0.55523 RFO step: Lambda=-1.37070207D-08. 1 2 3 0.00196643 0.00000189 0.00000000 0.00000098 0.00000001 0.00000001 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 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 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.55331 2.62901 2.91730 2.93688 2.09727 2.09405 2.93753 2.09472 2.09594 2.86669 2.08712 2.09442 2.87580 2.09340 2.09434 2.72349 2.68234 2.68158 2.63241 2.06975 2.73864 2.70498 2.70979 2.70584 2.07237 2.67031 2.07425 2.67111 2.07398 2.64147 2.06815 2.64066 2.07317 2.67299 2.07157 2.67243 2.07147 2.07090 2.70610 2.07047 2.07032 2.06837 1.96210 1.91056 1.91679 1.91356 1.89846 1.85951 1.96510 1.91455 1.91642 1.90507 1.90386 1.85556 1.95994 1.90657 1.90124 1.88992 1.92063 1.88401 1.96533 1.89545 1.89370 1.92113 1.92129 1.86385 2.04867 2.13436 2.09984 2.10808 2.11017 2.06442 2.09160 2.07956 2.11200 2.13951 2.06591 2.07775 2.04641 2.08351 2.15326 2.08611 2.11075 2.08631 2.11161 2.08206 2.08949 2.11181 2.08164 2.08972 2.10132 2.05343 2.12844 2.10092 2.07942 2.10285 2.09676 2.09294 2.09348 2.09650 2.09260 2.09408 2.08527 2.09875 2.09916 2.10398 2.09436 2.08485 2.09889 2.09764 2.08665 -3.11456 -0.00024 -0.00050 -3.13874 -3.12196 1.03609 -0.99704 -0.99085 -3.11598 1.13408 1.04496 -1.08018 -3.11330 -3.13143 -1.03444 1.01966 1.02234 3.11933 -1.10975 -1.00471 1.09227 -3.13680 -3.13672 -1.00449 1.01526 -1.00622 1.12600 -3.13743 1.01443 -3.13653 -1.11678 1.73486 -1.38002 -0.37175 2.79654 -2.42728 0.74101 -1.49649 1.60997 2.66903 -0.50769 0.61905 -2.55767 0.00134 3.13652 3.11489 -0.03312 3.10585 -0.04253 -0.00152 3.13329 -3.10577 0.04125 0.00155 -3.13462 -0.00165 3.13597 -3.13671 0.00091 0.00016 -3.13802 3.13837 0.00020 3.13859 -0.00222 0.00023 -3.14057 0.00093 -3.13675 3.13896 0.00128 -0.00055 3.14089 -3.13850 0.00293 0.00018 3.13685 -3.13460 0.00207 -0.00025 -3.13713 3.13590 -0.00098 -0.00032 -3.14157 3.14045 -0.00079 0.00046 -3.14154 -3.14096 0.00022 0.00116 3.13816 -3.13551 0.00149 -0.00112 -3.13812 3.13575 -0.00125 -0.00003 -3.14121 3.14122 0.00003 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00003 -0.00001 -0.00014 -0.00012 0.00001 0.00003 0.00006 0.00002 0.00002 -0.00002 0.00007 0.00002 0.00004 -0.00002 -0.00007 -0.00002 -0.00003 0.00002 0.00000 0.00004 -0.00002 0.00002 0.00004 -0.00010 -0.00004 -0.00001 0.00001 0.00001 0.00007 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00003 0.00000 0.00003 0.00005 -0.00005 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00006 0.00000 0.00000 0.00003 0.00025 -0.00004 -0.00009 -0.00003 -0.00004 -0.00006 -0.00015 0.00006 0.00009 -0.00001 0.00002 0.00000 -0.00011 0.00011 0.00006 -0.00001 0.00004 -0.00010 0.00011 -0.00004 -0.00007 -0.00001 0.00005 -0.00006 0.00000 -0.00005 0.00005 0.00000 0.00000 0.00000 0.00001 0.00006 -0.00008 0.00003 0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00002 -0.00005 0.00004 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 -0.00007 0.00005 -0.00015 0.00010 0.00086 0.00093 0.00084 0.00096 0.00103 0.00095 0.00080 0.00088 0.00079 0.00034 0.00034 0.00031 0.00024 0.00024 0.00022 0.00036 0.00036 0.00033 0.00050 0.00053 0.00041 0.00047 0.00050 0.00038 0.00047 0.00050 0.00038 0.00142 0.00130 0.00135 0.00124 0.00145 0.00133 0.00072 0.00086 0.00070 0.00084 0.00074 0.00088 0.00002 -0.00002 0.00014 0.00010 0.00018 0.00016 0.00005 0.00002 -0.00017 -0.00019 -0.00003 -0.00005 0.00001 -0.00006 0.00005 -0.00001 0.00017 0.00010 -0.00008 -0.00015 -0.00007 -0.00015 0.00017 0.00009 -0.00009 -0.00003 -0.00002 0.00004 0.00004 0.00007 -0.00003 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00007 -0.00009 0.00001 -0.00001 0.00005 -0.00001 0.00003 -0.00003 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00002 0.00004 2.55334 2.62892 2.91727 2.93687 2.09728 2.09406 2.93759 2.09470 2.09594 2.86668 2.08713 2.09443 2.87578 2.09340 2.09434 2.72346 2.68235 2.68158 2.63243 2.06975 2.73867 2.70504 2.70975 2.70588 2.07237 2.67031 2.07424 2.67113 2.07396 2.64142 2.06815 2.64061 2.07317 2.67299 2.07157 2.67241 2.07147 2.07089 2.70616 2.07047 2.07031 2.06840 1.96235 1.91052 1.91670 1.91353 1.89843 1.85944 1.96495 1.91461 1.91651 1.90506 1.90389 1.85555 1.95983 1.90668 1.90129 1.88991 1.92068 1.88391 1.96544 1.89541 1.89363 1.92112 1.92135 1.86379 2.04867 2.13431 2.09989 2.10808 2.11017 2.06442 2.09162 2.07963 2.11192 2.13954 2.06592 2.07772 2.04637 2.08353 2.15328 2.08613 2.11070 2.08635 2.11162 2.08207 2.08948 2.11180 2.08166 2.08971 2.10132 2.05343 2.12844 2.10092 2.07939 2.10288 2.09676 2.09294 2.09348 2.09651 2.09260 2.09406 2.08526 2.09875 2.09916 2.10400 2.09437 2.08481 2.09889 2.09767 2.08663 -3.11463 -0.00019 -0.00065 -3.13863 -3.12111 1.03702 -0.99619 -0.98989 -3.11495 1.13503 1.04576 -1.07930 -3.11251 -3.13109 -1.03411 1.01998 1.02258 3.11957 -1.10953 -1.00436 1.09263 -3.13647 -3.13622 -1.00396 1.01567 -1.00575 1.12651 -3.13705 1.01490 -3.13603 -1.11640 1.73628 -1.37872 -0.37041 2.79778 -2.42584 0.74235 -1.49577 1.61083 2.66973 -0.50685 0.61980 -2.55678 0.00136 3.13650 3.11502 -0.03302 3.10603 -0.04238 -0.00147 3.13331 -3.10594 0.04106 0.00152 -3.13467 -0.00165 3.13591 -3.13666 0.00090 0.00033 -3.13792 3.13829 0.00004 3.13852 -0.00237 0.00040 -3.14049 0.00084 -3.13678 3.13894 0.00132 -0.00050 3.14095 -3.13853 0.00292 0.00015 3.13683 -3.13460 0.00208 -0.00025 -3.13713 3.13592 -0.00097 -0.00040 3.14153 3.14046 -0.00080 0.00052 -3.14155 -3.14094 0.00019 0.00115 3.13815 -3.13553 0.00147 -0.00110 -3.13810 3.13578 -0.00123 -0.00006 -3.14119 3.14120 0.00007 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000006 0.009149 0.001966 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.250599e-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 1 1 2 2 2 2 3 3 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 6 9 3 4 21 22 5 23 24 6 25 26 7 27 28 8 12 13 11 29 10 14 11 15 30 16 31 17 32 19 33 20 34 18 35 18 36 37 20 38 39 1.3512 1.3912 1.5438 1.5541 1.1098 1.1081 1.5545 1.1085 1.1091 1.517 1.1045 1.1083 1.5218 1.1078 1.1083 1.4412 1.4194 1.419 1.393 1.0953 1.4492 1.4314 1.434 1.4319 1.0966 1.4131 1.0976 1.4135 1.0975 1.3978 1.0944 1.3974 1.0971 1.4145 1.0962 1.4142 1.0962 1.0959 1.432 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 3 3 3 4 4 21 2 2 2 5 5 23 2 2 2 6 6 25 3 3 3 7 7 27 1 1 4 5 5 12 6 6 11 1 1 10 9 9 11 8 8 10 7 7 16 7 7 17 9 9 19 10 10 20 12 12 18 13 13 18 16 16 17 14 14 20 15 15 19 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 9 4 21 22 21 22 22 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 4 8 8 12 13 13 11 29 29 10 14 14 11 15 15 10 30 30 16 31 31 17 32 32 19 33 33 20 34 34 18 35 35 18 36 36 17 37 37 20 38 38 19 39 39 118.5091 112.4203 109.467 109.824 109.6391 108.774 106.5419 112.592 109.6955 109.803 109.1524 109.0834 106.3156 112.2961 109.2384 108.9328 108.2843 110.0442 107.9457 112.6052 108.6013 108.5012 110.0727 110.082 106.7905 117.38 122.2896 120.3118 120.784 120.9038 118.2826 119.8401 119.1502 121.0087 122.585 118.3682 119.0466 117.2506 119.3763 123.3728 119.5255 120.9372 119.537 120.9865 119.2933 119.7191 120.9977 119.2694 119.7322 120.3965 117.6529 121.9506 120.3739 119.1419 120.4842 120.1353 119.9165 119.9476 120.1208 119.8969 119.9817 119.477 120.2495 120.2729 120.5489 119.998 119.4531 120.2578 120.1858 119.5564 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 9 9 6 6 4 4 4 21 21 21 22 22 22 3 3 3 21 21 21 22 22 22 2 2 2 23 23 23 24 24 24 2 2 25 25 26 26 3 3 27 27 28 28 1 1 4 4 5 5 13 13 5 5 12 12 6 6 29 29 1 1 14 14 1 1 10 10 9 9 15 15 9 9 11 11 7 7 31 31 7 7 32 32 9 9 33 33 10 10 34 34 12 12 35 35 13 13 36 36 14 14 38 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 6 6 9 9 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 10 10 10 10 14 14 14 14 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 20 20 20 4 8 10 14 5 23 24 5 23 24 5 23 24 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 1 8 1 8 1 8 12 13 12 13 12 13 11 29 11 29 16 31 16 31 17 32 17 32 10 30 10 30 11 15 11 15 19 33 19 33 8 30 8 30 20 34 20 34 18 35 18 35 18 36 18 36 20 38 20 38 19 39 19 39 17 37 17 37 16 37 16 37 15 39 15 -178.4514 -0.014 -0.0287 -179.8363 -178.8753 59.3636 -57.1259 -56.7713 -178.5323 64.9781 59.8716 -61.8895 -178.3791 -179.4177 -59.2692 58.4225 58.5759 178.7244 -63.5839 -57.5658 62.5827 -179.7256 -179.7209 -57.5533 58.17 -57.6523 64.5153 -179.7614 58.1225 -179.71 -63.9866 99.4004 -79.0695 -21.3 160.2301 -139.0731 42.457 -85.7426 92.2447 152.9243 -29.0885 35.4692 -146.5435 0.077 179.7096 178.4698 -1.8976 177.9519 -2.437 -0.087 179.5241 -177.9474 2.3633 0.0891 -179.6003 -0.0948 179.6777 -179.7204 0.0521 0.0092 -179.7951 179.8156 0.0113 179.828 -0.1271 0.0134 -179.9417 0.0533 -179.7224 179.8492 0.0735 -0.0312 179.9595 -179.8229 0.1678 0.0102 179.7282 -179.5992 0.1188 -0.0143 -179.7442 179.6736 -0.0562 -0.0186 180.0014 179.9345 -0.0455 0.0265 -179.9969 -179.964 0.0125 0.0663 179.8033 -179.6517 0.0853 -0.0643 -179.8012 179.6653 -0.0716 -0.0015 -179.9782 179.9786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 242.20999999999987 AuxInfo=1/0/N:18,16,17,3,20,2,19,12,13,5,15,4,14,11,8,7,10,6,9,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:39N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;s9;s8s10;s7;s7;s9;s10;s12;s13;s16s17;s14;s15s19;s2;s2;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.411967 0.000000 4.719885 1.533076 0.000000 2.431373 1.535633 2.530946 0.000000 5.867993 2.535207 1.536919 3.899052 0.000000 1.333399 2.506600 3.866378 1.506546 5.041763 0.000000 7.143447 3.864982 2.501831 5.032766 1.504863 6.330734 0.000000 2.433860 3.197197 4.583209 2.550562 5.588316 1.441297 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8.616558 6.414556 9.494841 4.912802 10.963215 4.147355 3.478460 2.187184 2.765294 11.641705 11.815397 3.943677 1.097075 13.015074 13.171490 13.730931 3.452673 2.170635 6.820227 6.989862 9.045863 8.906420 6.957129 6.792682 9.405639 9.275361 4.883774 2.562256 11.188541 11.507774 5.037796 0.000000 10.085672 6.820599 5.411362 7.738808 4.734464 9.127608 3.454725 9.555622 11.358790 11.781826 10.898675 2.177980 3.915765 12.424631 13.173265 1.096227 3.437961 2.179591 13.714161 14.062952 6.875919 7.423583 5.664302 4.943442 7.932378 7.411989 5.559560 4.816474 8.938285 11.384352 2.503954 5.013244 12.273921 13.607913 0.000000 9.643511 6.869996 5.477819 7.843635 4.735722 9.207295 3.454592 10.153933 10.947045 11.816289 11.412518 3.915958 2.178109 11.592781 13.160981 3.438189 1.096173 2.179647 12.931726 13.667404 7.432814 6.905387 5.039744 5.757805 7.560803 8.043003 4.790042 5.538388 9.985816 12.200306 5.013576 2.504174 11.101910 13.872382 4.346190 0.000000 10.811452 7.724236 6.208735 8.653971 5.471168 10.102608 3.949850 10.822594 12.143861 12.820165 12.163741 3.444447 3.444646 13.000637 14.216736 2.182539 2.182522 1.095872 14.346177 14.916804 8.066034 8.073605 6.053472 6.059330 8.560260 8.545868 5.953443 5.954527 10.410057 12.812575 4.348418 4.348717 12.647069 14.802982 2.513795 2.514424 0.000000 4.586993 7.786430 9.137681 7.038220 10.075608 5.780005 11.423567 6.139574 3.449060 3.938531 5.371235 12.469698 11.796486 2.164651 3.438767 13.722752 13.112732 14.024465 1.095647 2.189532 8.091128 7.254578 9.073875 9.742110 6.932638 7.813304 9.669831 10.303975 7.225596 6.018607 12.391591 11.155141 2.524831 4.349306 14.548745 13.510251 15.048453 0.000000 5.335745 8.336258 9.834446 7.609600 10.729931 6.128188 12.183238 5.883430 3.945381 3.450150 4.684070 13.063495 12.807597 3.442332 2.166204 14.405399 14.173524 14.926629 2.190589 1.095565 8.319934 7.976293 10.035033 10.299569 7.843630 8.201642 10.447106 10.705934 6.836346 4.879605 12.780547 12.309983 4.362744 2.504784 15.120525 14.724870 15.991032 2.511169 0.000000 1.3135842 0.0899254 0.0862618 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9922 LenP2D= 31491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.775414290485 -788.896386968348 -0.120972677862 -789.082709277256 -0.186322308909 -789.083726348877 -0.001017071620 -789.094264615329 -0.010538266452 -789.094782830266 -0.000518214937 -789.094792525154 -0.000009694888 -789.094798746916 -0.000006221762 -789.094609458396 0.000189288520 -789.094613278330 -0.000003819934 -789.094611549899 0.000001728431 -789.094613636516 -0.000002086617 -789.094613689020 -0.000000052503 -789.094613689379 -0.000000000359 -789.094613689433 -0.000000000054 -789.094613689522 -0.000000000089 -789.094613690 16 7.856031465509e+02 -4.425738010325e+03 1.554087327703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.28895683e-01 -6.67345072e-01 3.10106224e-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 7 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 -0.008024243 0.012651724 -0.001670029 0.001971893 0.000867617 -0.000516456 -0.003049277 0.000081556 0.001550011 -0.001195100 0.003939533 -0.008503382 -0.000078393 0.000404578 0.006345503 0.003771540 -0.006983227 -0.005196107 -0.007396590 -0.000722162 0.009345022 0.014206199 0.004946753 -0.004499856 0.008559909 0.011934021 -0.005214421 -0.005681648 -0.008101039 0.004196067 -0.015548995 -0.002525136 0.005423537 -0.000645759 -0.003138458 -0.000409631 -0.001333320 0.003082026 -0.000473622 0.019699409 -0.001480507 -0.004992445 0.009276290 -0.013567648 0.001563459 0.005639234 -0.009249163 -0.002303715 0.004208149 0.010037373 -0.002587537 0.009386385 0.000666461 -0.002990841 -0.018570320 0.002026207 0.004445891 -0.011924103 0.012105980 -0.000522274 0.000860807 -0.001810534 0.000199230 0.000136482 0.000287564 -0.001155835 -0.000374345 0.000703397 0.000803111 -0.000020490 -0.001317388 0.000397648 -0.003427509 -0.003041373 0.005025286 0.001755068 -0.002305910 0.002556711 -0.000919404 0.000887925 -0.002639428 -0.000603341 -0.001306425 -0.002491946 0.003228039 -0.004501605 0.000186892 -0.001513371 -0.004037478 0.001474780 -0.003082460 -0.005208869 0.001922663 -0.003661411 0.004620455 0.001722400 0.001914927 0.001208254 -0.000903508 -0.002511685 -0.004437061 0.002105722 0.003146552 -0.004212101 -0.000697288 0.002429028 0.004546119 -0.000812475 0.005585910 0.000370727 -0.001602530 -0.001783590 0.003648007 -0.000659083 -0.004430468 -0.001070192 0.001578476 0.019699409 0.005534222 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -789.100608262894 -789.100784642643 -0.000176379749 -789.100785932145 -0.000001289502 -789.100774456757 0.000011475388 -789.100776964383 -0.000002507626 -789.100776154439 0.000000809944 -789.100777313072 -0.000001158633 -789.100777340600 -0.000000027528 -789.100777340790 -0.000000000190 -789.100777340820 -0.000000000030 -789.100777340865 -0.000000000045 -789.100777341 11 7.848679849860e+02 -4.399095277757e+03 1.541203404990e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. Fock matrices will be formed incrementally for 20 cycles. 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -13.991995 -9.944336 -9.940371 -9.923701 -9.923428 -9.914592 -9.913734 -9.913091 -9.912625 -9.909802 -9.905963 -9.902210 -9.901990 -9.900816 -9.899471 -9.899191 -9.896036 -9.894659 -9.894367 -9.892647 -0.863574 -0.774980 -0.772801 -0.735235 -0.727344 -0.702630 -0.675337 -0.672137 -0.668495 -0.639692 -0.592518 -0.574748 -0.549505 -0.543879 -0.540618 -0.523204 -0.513246 -0.475481 -0.463769 -0.453724 -0.441458 -0.423766 -0.409770 -0.404171 -0.395918 -0.392969 -0.384137 -0.378665 -0.369194 -0.367844 -0.363934 -0.362557 -0.350765 -0.339246 -0.330664 -0.316516 -0.312582 -0.306716 -0.303858 -0.301502 -0.290909 -0.289841 -0.280770 -0.279595 -0.273816 -0.226059 -0.220860 -0.212508 -0.208806 -0.199946 -0.082677 -0.049209 -0.033247 -0.031188 -0.020555 0.036706 0.085635 0.088878 0.095327 0.098638 0.102566 0.105825 0.119819 0.123542 0.127999 0.130342 0.132186 0.136808 0.138053 0.141610 0.145551 0.150629 0.158726 0.163681 0.172120 0.176307 0.181635 0.185213 0.192470 0.194376 0.202260 0.211781 0.219351 0.226058 0.230872 0.234335 0.238498 0.244748 0.252712 0.253534 0.259622 0.263636 0.268065 0.289562 0.294062 0.297081 0.301717 0.305752 0.314954 0.321752 0.323817 0.327579 0.329690 0.337226 0.344472 0.349277 0.351247 0.352185 0.358616 0.360412 0.365003 0.365990 0.374014 0.376230 0.379752 0.387066 0.392698 0.397803 0.406659 0.409160 0.410976 0.416897 0.417961 0.427528 0.433454 0.438689 0.442455 0.446178 0.453829 0.465117 0.470080 0.483524 0.487532 0.497930 0.508467 0.523011 0.531341 0.542120 0.554059 0.571972 0.578750 0.595513 0.602304 0.616203 0.625933 0.631736 0.634003 0.643102 0.657117 0.668702 0.679007 0.680525 0.695164 0.730548 0.741642 0.751385 0.760423 0.783639 0.801845 0.844449 0.879235 0.893413 0.914706 0.921284 0.925739 0.926248 0.938750 0.944576 0.965675 0.977704 0.996201 1.005950 1.015926 1.025417 1.035840 1.047106 1.074621 1.076896 1.114190 1.122023 1.135502 1.141315 1.150390 1.161385 1.181625 1.185960 1.208371 1.224604 1.265383 1.283347 1.300795 1.327492 1.388017 1.410478 1.456354 1.472644 1.497917 1.527139 22.296981 22.345071 22.462252 22.513568 22.543346 22.557957 22.565971 22.569796 22.592684 22.640488 22.661875 22.674632 22.679501 22.681509 22.683795 22.688880 22.743476 22.770835 22.781937 31.566019 22.045473 15.955314 15.953706 15.953745 15.954108 15.954176 15.954518 15.955975 15.955993 15.955702 15.954179 15.956016 15.955930 15.956359 15.954958 15.955096 15.956889 15.956300 15.957970 15.957985 1.795774 1.546875 1.476307 1.618048 1.409951 1.520840 1.608826 1.656515 1.602463 1.568060 1.545731 1.551299 1.590762 1.389289 1.428811 1.369778 1.313878 1.344469 1.281338 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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 1.15977 0.83025 0.88791 0.76121 0.94733 1.09377 0.87865 -0.02944 0.21667 0.27969 1.17432 0.81422 0.72603 0.61985 0.85551 0.92189 0.87131 0.05550 0.21340 0.11925 1.17432 0.81420 0.72596 0.61849 0.85266 0.92183 0.87289 0.05352 0.22061 0.11577 1.17426 0.81412 0.72292 0.68293 0.85644 0.93839 0.88423 0.07213 0.23247 0.14548 1.17426 0.81416 0.72064 0.69684 0.86154 0.93080 0.88105 0.07724 0.26521 0.14880 1.17446 0.81393 0.76988 0.39569 0.90592 0.87089 0.76304 -0.09137 0.06742 0.18499 1.17443 0.81396 0.75755 0.39721 0.89153 0.91467 0.76330 -0.12790 -0.25219 0.16202 1.17437 0.81405 0.75265 0.52641 0.91872 0.91494 0.78624 0.08269 0.15168 0.21537 1.17438 0.81382 0.76482 0.40591 0.86412 0.92300 0.79185 0.10390 0.04157 0.20795 1.17434 0.81390 0.75743 0.40941 0.91280 0.90490 0.79531 -0.14750 -0.18757 0.14656 1.17441 0.81399 0.75585 0.54625 0.91909 0.92034 0.76531 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0.26098 0.51611 0.25753 0.51551 0.25358 0.51580 0.25509 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 N 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 -0.025805 -0.371282 -0.370259 -0.523367 -0.570530 0.145139 0.505427 -0.337128 -0.091324 0.420422 -0.318762 -0.410432 -0.418586 -0.331525 -0.390065 -0.230599 -0.228049 -0.244476 -0.221784 -0.251743 0.199919 0.223311 0.216487 0.206772 0.233542 0.204710 0.208972 0.204989 0.237338 0.240934 0.229604 0.232060 0.262278 0.232811 0.221949 0.222661 0.226362 0.230910 0.229120 0.00000 -3.71920541e-01 -6.58065015e-01 3.09748685e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9453 -1.6726 0.7873 2.0763 -104.7851 -106.2994 -124.7979 1.8974 -7.7317 -1.4656 7.1757 5.6614 -12.8371 1.8974 -7.7317 -1.4656 -106.7623 0.2554 -0.3498 -9.2602 7.1554 1.9254 -11.1417 -2.1077 2.9569 9.7951 -13558.0347 -906.6491 -368.8421 -64.1271 -505.7477 26.6372 3.6513 23.5821 26.9610 -2362.8756 -2806.7477 -235.7962 -57.8527 -7.1448 17.9124 0 -789.1007773 5.961E-9 1.108E-5 5.334963,4.2091164,-9.5440794,1.4106968,-5.748304,-1.089614 C01 [X(C19H19N1)] -0.3719205 -0.658065 0.3097487 @ -0.000040912 0.000003570 0.000001055 0.000006711 -0.000003027 -0.000015576 -0.000017470 -0.000000937 -0.000004328 -0.000009141 0.000000285 0.000009637 0.000017448 -0.000001865 0.000004945 0.000014966 -0.000018413 0.000016534 -0.000001545 -0.000001451 0.000000159 0.000012638 0.000012551 -0.000007930 0.000054056 -0.000002264 0.000009580 0.000008937 -0.000018007 -0.000008470 -0.000016686 0.000013283 0.000004908 -0.000005382 -0.000002161 -0.000000150 -0.000006944 0.000005373 0.000003837 -0.000034118 0.000011458 0.000000775 -0.000028291 0.000019540 0.000003305 0.000005199 0.000000126 -0.000003709 0.000004097 -0.000001819 -0.000001935 0.000001353 0.000001822 -0.000001953 0.000032221 0.000016108 -0.000014060 0.000000760 -0.000037189 0.000016960 0.000001147 0.000000653 0.000003771 -0.000000517 0.000001826 -0.000000457 0.000003310 -0.000002557 0.000003764 0.000001542 0.000004846 -0.000003905 0.000001347 -0.000001814 -0.000007002 -0.000002109 0.000005588 -0.000008482 -0.000003036 -0.000001681 0.000001934 -0.000003581 0.000001351 -0.000001099 -0.000005282 -0.000002593 0.000000845 0.000003505 -0.000002697 -0.000000607 0.000001479 0.000002066 -0.000004756 0.000001577 -0.000002100 -0.000002663 0.000001397 0.000000308 0.000002904 0.000003877 -0.000002787 0.000001099 0.000000014 0.000001232 -0.000003216 0.000000440 -0.000000292 -0.000001098 -0.000001304 0.000001086 -0.000001435 -0.000002424 -0.000002325 0.000006317 0.000000721 0.000002908 0.000000504 242.20999999999987 AuxInfo=1/0/N:18,16,17,3,20,2,19,12,13,5,15,4,14,11,8,7,10,6,9,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:39N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;s9;s8s10;s7;s7;s9;s10;s12;s13;s16s17;s14;s15s19;s2;s2;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000225012 EM64L-G09RevD.01 10-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H19N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 242.20999999999987 0 1 AuxInfo=1/0/N:18,16,17,3,20,2,19,12,13,5,15,4,14,11,8,7,10,6,9,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:39N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;s9;s8s10;s7;s7;s9;s10;s12;s13;s16s17;s14;s15s19;s2;s2;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2258.inp" -scrdir="/scratch/" chk=000225012-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000225012 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 14 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 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 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| 0.000258 0.000056 0.119709 0.027769 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.054961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1283.9231131906 238 556 238 70 70 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 39 39 39 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 0 242.20999999999987 AuxInfo=1/0/N:18,16,17,3,20,2,19,12,13,5,15,4,14,11,8,7,10,6,9,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:39N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;s9;s8s10;s7;s7;s9;s10;s12;s13;s16s17;s14;s15s19;s2;s2;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.393036 0.000000 4.721759 1.543770 0.000000 2.451963 1.554130 2.574618 0.000000 5.878546 2.577482 1.554472 3.964812 0.000000 1.351151 2.550587 3.924586 1.516989 5.128025 0.000000 7.187144 3.934016 2.559464 5.134030 1.521807 6.446072 0.000000 2.446053 3.311911 4.705870 2.566168 5.758280 1.441210 7.118740 0.000000 1.391215 4.584813 6.007900 3.736427 7.066203 2.357007 8.441519 2.785072 0.000000 2.491460 5.111275 6.611695 4.333484 7.601260 2.816802 9.033395 2.442442 1.449226 0.000000 2.856895 4.548569 6.013711 3.840403 6.982028 2.452646 8.396697 1.393010 2.461623 1.433962 0.000000 8.078607 4.750853 3.374175 5.829717 2.557691 7.171827 1.419434 7.665387 9.328517 9.786044 8.983624 0.000000 7.770028 4.790558 3.433736 5.907753 2.558861 7.228715 1.419032 8.085134 9.048329 9.809309 9.334494 2.436639 0.000000 2.424212 5.674409 7.018641 4.874252 8.034588 3.655804 9.371518 4.216478 1.431416 2.482656 3.771747 10.369719 9.814801 0.000000 3.777738 6.496743 8.012548 5.762654 8.940848 4.246475 10.397177 3.775569 2.487242 1.431871 2.522978 11.165109 11.156979 2.846606 0.000000 9.331633 6.070831 4.616125 7.058354 3.860385 8.459017 2.465119 8.999830 10.619120 11.128548 10.338266 1.413065 2.819558 11.621659 12.520644 0.000000 9.065463 6.102437 4.660339 7.123482 3.861580 8.507815 2.465277 9.361262 10.373573 11.149468 10.645786 2.819806 1.413493 11.128372 12.513780 2.443221 0.000000 9.779861 6.653541 5.151349 7.634444 4.375322 9.062714 2.853981 9.775081 11.098858 11.758198 11.105326 2.450398 2.450331 11.972676 13.148762 1.414485 1.414187 0.000000 3.707060 6.915004 8.317771 6.146266 9.278817 4.811404 10.658809 5.071825 2.455115 2.842969 4.275594 11.644278 11.131072 1.397806 2.453559 12.925207 12.463982 13.307364 0.000000 4.240536 7.271799 8.759665 6.523441 9.688574 5.051582 11.128664 4.896100 2.849927 2.454865 3.787294 12.010288 11.751490 2.457498 1.397379 13.342564 13.109864 13.856167 1.432008 0.000000 3.831512 1.109827 2.181035 2.192359 2.795170 2.792162 4.217029 3.048298 4.817345 5.036150 4.242717 4.837597 5.279133 6.031753 6.371619 6.228049 6.578209 6.986591 7.149468 7.298155 0.000000 3.212148 1.108124 2.184368 2.179856 2.824637 2.769995 4.235883 3.671871 4.320387 4.999685 4.697621 5.279259 4.869008 5.229395 6.306368 6.576783 6.251780 6.995966 6.459823 6.928453 1.777627 0.000000 4.776271 2.182979 1.108478 2.815247 2.185347 4.220257 2.785935 5.248100 6.132036 6.942042 6.525514 3.754864 3.217293 6.982659 8.338660 4.786666 4.376893 5.049117 8.341123 8.947397 3.098191 2.531641 0.000000 5.195077 2.184846 1.109126 2.799450 2.184929 4.216554 2.788776 4.819107 6.476786 6.956192 6.195132 3.131701 3.833184 7.587132 8.377410 4.316220 4.850969 5.054745 8.872555 9.225097 2.549803 3.101454 1.774725 0.000000 2.523751 2.183185 2.808433 1.104458 4.260868 2.138310 5.263556 3.437462 3.905502 4.796796 4.576613 6.071160 5.799298 4.797374 6.183639 7.186000 6.957557 7.582196 6.153963 6.749309 3.099731 2.520866 2.595411 3.128821 0.000000 3.279139 2.182070 2.798459 1.108317 4.240837 2.163825 5.244888 2.758122 4.454941 4.839953 4.109910 5.683795 6.146006 5.669125 6.256857 6.859779 7.248729 7.566952 6.883167 7.136624 2.538857 3.090979 3.143143 2.565546 1.789558 0.000000 5.773056 2.789725 2.177643 4.244070 1.107778 5.233972 2.168007 5.961667 6.893383 7.518821 7.069137 3.426087 2.696694 7.725418 8.795588 4.606934 4.092612 4.877286 8.942418 9.428228 3.097832 2.581338 2.532279 3.091419 4.444627 4.767786 0.000000 6.126830 2.793226 2.176700 4.233918 1.108276 5.232842 2.168501 5.589524 7.205233 7.535306 6.768010 2.722805 3.406421 8.279737 8.836200 4.110057 4.593205 4.878424 9.444361 9.696439 2.552121 3.146703 3.090988 2.526719 4.775822 4.406802 1.778977 0.000000 3.416993 3.307339 4.519314 2.763246 5.504461 2.194192 6.794391 1.095267 3.879215 3.446331 2.170735 7.156196 7.894611 5.310436 4.686060 8.480897 9.114611 9.379371 6.151685 5.893013 2.799930 3.920571 5.220548 4.429404 3.784184 2.596472 5.880045 5.191181 0.000000 3.953531 5.341781 6.767585 4.734632 7.649548 3.456764 9.058067 2.171137 3.462477 2.193029 1.096650 9.535595 10.085447 4.667738 2.772793 10.897912 11.383814 11.757631 4.938656 4.161119 4.857936 5.559981 7.381119 6.859339 5.554585 4.852755 7.790654 7.300723 2.521043 0.000000 7.942936 4.606658 3.422098 5.643377 2.758080 6.904987 2.178131 7.205010 9.133989 9.438002 8.509408 1.097647 3.432389 10.277200 10.800974 2.177025 3.917429 3.442703 11.504211 11.744876 4.474241 5.278884 4.060476 2.968732 6.062882 5.367730 3.756443 2.530091 6.571881 8.959890 0.000000 7.373394 4.678649 3.525241 5.785242 2.759681 7.009082 2.177390 7.979869 8.616590 9.480300 9.156854 3.432160 1.097501 9.255038 10.785420 3.917041 2.177430 3.442585 10.559947 11.268302 5.288733 4.521639 3.131148 4.184429 5.567627 6.208144 2.480940 3.723506 7.935792 9.974310 4.340340 0.000000 2.612814 5.688645 6.888867 4.915873 7.908663 3.959930 9.157911 4.820626 2.168141 3.462173 4.627958 10.232835 9.452596 1.094418 3.940764 11.420129 10.725047 11.648741 2.184192 3.462604 6.225611 5.159880 6.687448 7.523894 4.606167 5.782774 7.538962 8.293746 5.886407 5.601348 10.253580 8.818321 0.000000 4.670975 7.096431 8.616557 6.414556 9.494840 4.912802 10.963214 4.147354 3.478459 2.187183 2.765293 11.641704 11.815396 3.943677 1.097074 13.015073 13.171489 13.730931 3.452673 2.170635 6.820227 6.989861 9.045862 8.906419 6.957129 6.792681 9.405639 9.275360 4.883774 2.562256 11.188541 11.507773 5.037796 0.000000 10.085672 6.820599 5.411363 7.738809 4.734464 9.127609 3.454726 9.555622 11.358790 11.781827 10.898676 2.177980 3.915766 12.424631 13.173266 1.096227 3.437961 2.179592 13.714161 14.062952 6.875920 7.423583 5.664302 4.943442 7.932378 7.411990 5.559560 4.816475 8.938286 11.384352 2.503954 5.013244 12.273921 13.607912 0.000000 9.643511 6.869995 5.477819 7.843634 4.735723 9.207295 3.454592 10.153933 10.947045 11.816290 11.412518 3.915958 2.178110 11.592781 13.160981 3.438189 1.096173 2.179646 12.931727 13.667404 7.432814 6.905387 5.039744 5.757804 7.560802 8.043003 4.790042 5.538388 9.985816 12.200306 5.013576 2.504174 11.101911 13.872382 4.346190 0.000000 10.811451 7.724236 6.208735 8.653971 5.471168 10.102608 3.949850 10.822595 12.143860 12.820165 12.163741 3.444448 3.444647 13.000637 14.216737 2.182540 2.182521 1.095873 14.346177 14.916804 8.066034 8.073605 6.053472 6.059330 8.560260 8.545868 5.953444 5.954527 10.410057 12.812576 4.348419 4.348717 12.647069 14.802982 2.513796 2.514424 0.000000 4.586993 7.786431 9.137681 7.038220 10.075608 5.780005 11.423567 6.139574 3.449061 3.938532 5.371236 12.469698 11.796485 2.164651 3.438767 13.722752 13.112732 14.024464 1.095647 2.189532 8.091129 7.254578 9.073875 9.742110 6.932638 7.813303 9.669831 10.303975 7.225596 6.018608 12.391592 11.155141 2.524831 4.349306 14.548746 13.510252 15.048453 0.000000 5.335745 8.336258 9.834446 7.609599 10.729930 6.128188 12.183238 5.883430 3.945380 3.450150 4.684070 13.063494 12.807596 3.442331 2.166204 14.405398 14.173524 14.926628 2.190589 1.095565 8.319933 7.976292 10.035032 10.299568 7.843629 8.201641 10.447105 10.705933 6.836346 4.879605 12.780547 12.309983 4.362744 2.504784 15.120525 14.724870 15.991032 2.511169 0.000000 C19H19N 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 0 242.20999999999987 AuxInfo=1/0/N:18,16,17,3,20,2,19,12,13,5,15,4,14,11,8,7,10,6,9,1/E:(2,3)(8,9)/CRV:1.3,2.3,3.3,5.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2/rA:39N2CCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s2;s2;s3;s1s4;s5;s6;s1;s9;s8s10;s7;s7;s9;s10;s12;s13;s16s17;s14;s15s19;s2;s2;s3;s3;s4;s4;s5;s5;s8;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.3135840 0.0899254 0.0862618 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= 12561 NPrTT= 64023 LenC2= 9922 LenP2D= 31491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.71D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -788.802362339578 -788.914944499569 -0.112582159991 -789.087926605085 -0.172982105516 -789.088597858695 -0.000671253611 -789.100315618317 -0.011717759622 -789.100917574099 -0.000601955781 -789.100930523227 -0.000012949128 -789.100943587911 -0.000013064684 -789.100795163980 0.000148423931 -789.100795155857 0.000000008123 -789.100795470148 -0.000000314291 -789.100795621733 -0.000000151585 -789.100795646296 -0.000000024563 -789.100795647700 -0.000000001405 -789.100795647784 -0.000000000083 -789.100795647830 -0.000000000047 -789.100795648 16 7.848680375226e+02 -4.399095360429e+03 1.541203414068e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411477113. IVT= 191812 IEndB= 191812 NGot= 939524096 MDV= 534872824 LenX= 534872824 LenY= 534815739 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523464 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296890. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 6.23D+02 1.39D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.68D+02 1.78D+00. 117 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 6.43D-01 6.39D-02. 117 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.58D-04 1.14D-03. 70 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 4.17D-08 1.99D-05. 5 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 4.11D-12 1.27D-07. 2 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 1.43D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 545 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.268 19.613 206.923 -36.173 4.241 112.956 535.971 47.920 457.339 -93.326 15.999 191.459 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2736.100S 2017-12-10T15:24:51.000+01:00 -13.99199 -9.94433 -9.94037 -9.92370 -9.92342 -9.91459 -9.91373 -9.91308 -9.91262 -9.90981 -9.90596 -9.90222 -9.90200 -9.90082 -9.89948 -9.89921 -9.89603 -9.89465 -9.89436 -9.89264 -0.86357 -0.77498 -0.77281 -0.73523 -0.72734 -0.70263 -0.67534 -0.67214 -0.66850 -0.63969 -0.59252 -0.57475 -0.54950 -0.54388 -0.54062 -0.52320 -0.51325 -0.47548 -0.46377 -0.45373 -0.44146 -0.42376 -0.40977 -0.40417 -0.39592 -0.39297 -0.38413 -0.37866 -0.36919 -0.36785 -0.36393 -0.36255 -0.35076 -0.33925 -0.33067 -0.31652 -0.31258 -0.30672 -0.30386 -0.30150 -0.29091 -0.28984 -0.28077 -0.27959 -0.27382 -0.22606 -0.22087 -0.21251 -0.20881 -0.19994 -0.08267 -0.04921 -0.03326 -0.03119 -0.02055 0.03671 0.08564 0.08888 0.09532 0.09864 0.10257 0.10583 0.11982 0.12355 0.12800 0.13034 0.13218 0.13681 0.13805 0.14160 0.14555 0.15063 0.15872 0.16368 0.17212 0.17631 0.18164 0.18522 0.19247 0.19438 0.20226 0.21180 0.21935 0.22605 0.23086 0.23433 0.23849 0.24475 0.25270 0.25353 0.25963 0.26371 0.26806 0.28953 0.29404 0.29707 0.30173 0.30576 0.31496 0.32175 0.32384 0.32758 0.32969 0.33724 0.34449 0.34928 0.35124 0.35220 0.35865 0.36042 0.36499 0.36600 0.37404 0.37625 0.37977 0.38707 0.39269 0.39785 0.40666 0.40907 0.41099 0.41687 0.41796 0.42754 0.43346 0.43870 0.44246 0.44619 0.45383 0.46512 0.47007 0.48353 0.48755 0.49793 0.50845 0.52301 0.53133 0.54213 0.55406 0.57195 0.57875 0.59553 0.60231 0.61622 0.62593 0.63173 0.63401 0.64310 0.65714 0.66874 0.67900 0.68052 0.69517 0.73054 0.74164 0.75140 0.76044 0.78361 0.80184 0.84447 0.87923 0.89340 0.91471 0.92128 0.92573 0.92624 0.93877 0.94460 0.96568 0.97776 0.99620 1.00595 1.01592 1.02541 1.03587 1.04713 1.07461 1.07690 1.11417 1.12201 1.13550 1.14131 1.15036 1.16138 1.18162 1.18597 1.20837 1.22459 1.26540 1.28337 1.30080 1.32749 1.38801 1.41050 1.45636 1.47265 1.49791 1.52714 22.29698 22.34506 22.46226 22.51357 22.54334 22.55795 22.56597 22.56980 22.59269 22.64049 22.66188 22.67463 22.67949 22.68152 22.68380 22.68889 22.74348 22.77084 22.78193 31.56602 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 N 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 -0.025854 -0.371296 -0.370266 -0.523277 -0.570495 0.145256 0.505423 -0.337228 -0.091196 0.420271 -0.318699 -0.410540 -0.418570 -0.331511 -0.389986 -0.230601 -0.228054 -0.244436 -0.221800 -0.251763 0.199911 0.223305 0.216503 0.206759 0.233522 0.204680 0.208968 0.204976 0.237324 0.240908 0.229637 0.232076 0.262264 0.232785 0.221945 0.222676 0.226345 0.230919 0.229119 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 N C C C C C C C C C C C C C C C C C C C -0.025854 0.051921 0.052995 -0.085076 -0.156550 0.145256 0.505423 -0.099904 -0.091196 0.420271 -0.077791 -0.180902 -0.186494 -0.069248 -0.157202 -0.008656 -0.005378 -0.018090 0.009119 -0.022644 0.00000 3.69917358e-01 -6.82244895e-01 -2.54939573e-01 3.23267592e+02 1.96129266e+01 2.06923106e+02 -3.61734972e+01 4.24053757e+00 1.12955732e+02 -10.5463 -5.2350 -1.1907 -0.0009 -0.0008 -0.0002 15.6411 22.6067 29.2214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8499 20.4957 28.6263 32.6190 64.3065 99.1349 112.9909 125.1959 171.6065 189.3784 246.2385 268.8282 325.1593 336.9289 360.1111 398.6301 403.8505 423.6401 476.5276 485.2782 516.1134 518.0635 549.1893 584.9395 614.7912 617.9747 680.4299 705.9575 726.9682 736.8622 752.8159 760.5115 767.8135 782.1488 802.1033 810.3261 843.4331 853.7441 872.1361 886.0755 906.5450 916.6084 938.6853 963.1522 976.0273 983.4236 989.7716 993.1520 995.9546 1005.4077 1016.1435 1027.6464 1040.5416 1042.5010 1060.6800 1083.1103 1110.2373 1115.6194 1147.3466 1165.1684 1171.2805 1186.7794 1215.8614 1222.4784 1229.4304 1233.7556 1239.1159 1265.9465 1279.4830 1286.2180 1297.1199 1304.2851 1327.5691 1332.4533 1344.8352 1366.0461 1382.6684 1403.7600 1419.3960 1440.3166 1456.2274 1462.8000 1466.0476 1474.1336 1484.1710 1487.5450 1502.3800 1551.0833 1593.1849 1596.3748 1614.4986 1624.9306 2962.8506 2968.4811 2978.2354 2985.1718 3007.2321 3024.4006 3046.9016 3067.5633 3112.5795 3114.5694 3118.8620 3122.6883 3130.1129 3135.6540 3141.9047 3150.5214 3154.0451 3160.7857 3169.2602 4.7409 3.9548 3.7580 4.1440 5.1315 2.5333 1.8792 4.6399 4.1635 4.5367 4.1674 3.0326 3.4636 2.4818 4.3577 3.3724 2.8244 3.2621 3.2034 3.8507 3.7918 6.1050 3.9390 4.2041 7.1211 6.3560 3.5625 1.7550 3.1544 1.1123 3.6613 1.7629 1.5990 1.3027 3.2513 3.4056 1.5474 1.2504 2.6184 1.7013 1.9235 1.4616 3.6627 1.3572 1.3859 1.3837 6.2637 1.3274 1.3307 3.9184 2.1647 2.1814 4.9122 1.7091 2.5227 1.5234 1.7027 1.2406 1.1795 1.1120 1.0515 1.1147 2.3582 1.7014 1.3007 1.6558 1.9447 1.7691 1.3390 1.0721 1.5717 2.2002 1.2723 1.4144 1.5289 3.3958 7.7697 4.9004 2.2229 2.1829 1.3674 1.8631 1.0970 1.1331 2.2694 1.1049 3.5405 7.3025 6.0501 6.4326 6.1719 6.6817 1.0597 1.0595 1.0601 1.0636 1.0964 1.1009 1.1038 1.1014 1.0868 1.0868 1.0874 1.0878 1.0908 1.0889 1.0958 1.0980 1.0947 1.1015 1.0995 0.0006 0.0010 0.0018 0.0026 0.0125 0.0147 0.0141 0.0428 0.0722 0.0959 0.1489 0.1291 0.2158 0.1660 0.3330 0.3157 0.2714 0.3449 0.4286 0.5343 0.5951 0.9654 0.7000 0.8475 1.5858 1.4301 0.9718 0.5153 0.9822 0.3558 1.2225 0.6007 0.5554 0.4695 1.2325 1.3175 0.6486 0.5370 1.1734 0.7870 0.9314 0.7235 1.9015 0.7418 0.7779 0.7884 3.6154 0.7714 0.7777 2.3337 1.3169 1.3573 3.1336 1.0944 1.6722 1.0529 1.2366 0.9097 0.9148 0.8895 0.8499 0.9250 2.0540 1.4981 1.1583 1.4849 1.7592 1.6705 1.2915 1.0450 1.5580 2.2053 1.3212 1.4796 1.6292 3.7336 8.7516 5.6894 2.6386 2.6681 1.7084 2.3488 1.3892 1.4507 2.9453 1.4405 4.7084 10.3513 9.0478 9.6585 9.4785 10.3946 5.4812 5.5009 5.5400 5.5845 5.8416 5.9329 6.0375 6.1065 6.2036 6.2115 6.2321 6.2494 6.2966 6.3080 6.3736 6.4209 6.4162 6.4837 6.5068 0.1903 0.0571 0.2118 0.4137 0.1165 0.3021 0.0653 1.1138 4.6335 1.6912 0.7028 1.1302 0.1248 0.1378 1.0553 0.4990 0.0001 6.8543 12.6560 0.5827 8.3207 1.1739 0.3152 5.9558 3.7899 0.0611 0.3132 51.8583 1.5746 5.2709 2.7633 83.7189 24.4438 0.3896 0.0593 0.6291 65.8394 0.0381 1.7376 2.5530 0.3645 2.9340 0.6512 2.6142 0.0273 2.5423 0.1041 0.1348 0.1183 1.3680 7.5375 9.3067 2.2923 1.4760 0.2518 8.3153 4.7007 8.3508 1.4902 2.1864 0.0952 0.1465 0.1717 7.5531 23.3261 0.6869 9.7854 4.7391 0.5761 0.0509 0.8117 12.6431 0.6487 6.6584 0.2326 10.6864 0.1284 4.3895 16.1468 6.4152 2.8354 2.6181 1.3153 0.6739 23.4930 17.3423 48.4524 20.8244 1.4177 54.7343 13.5156 12.5435 5.7440 4.8688 55.4811 55.7018 5.3144 0.8530 40.6972 39.5824 10.7084 7.7341 3.6898 9.1085 11.7962 11.1817 47.8692 23.3276 26.7174 27.0368 24.1491 7 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 0.07 0.09 0.01 -0.02 0.12 -0.03 -0.02 0.11 -0.02 0.00 0.22 -0.04 -0.03 0.01 -0.01 -0.01 0.14 -0.04 -0.03 -0.03 0.00 -0.09 0.12 -0.08 0.07 0.01 0.02 -0.02 -0.02 -0.02 -0.10 0.04 -0.07 0.01 -0.06 0.02 -0.08 -0.05 -0.01 0.15 -0.05 0.07 -0.01 -0.10 -0.01 0.01 -0.10 0.04 -0.08 -0.09 0.01 -0.03 -0.12 0.03 0.15 -0.13 0.09 0.07 -0.15 0.05 -0.01 0.07 0.03 -0.05 0.08 -0.10 -0.03 0.14 -0.07 0.01 0.14 0.03 0.03 0.27 -0.12 -0.01 0.28 0.04 -0.08 0.00 -0.05 0.00 -0.01 0.03 -0.15 0.16 -0.12 -0.16 0.02 -0.10 0.04 -0.04 0.03 -0.11 -0.04 -0.02 0.21 -0.02 0.10 -0.08 -0.12 -0.04 0.04 -0.12 0.05 -0.11 -0.11 0.00 -0.03 -0.15 0.04 0.22 -0.17 0.13 0.07 -0.21 0.06 0.00 0.02 -0.02 0.02 0.09 0.05 0.01 0.06 0.04 0.00 0.04 0.06 0.03 0.13 0.02 0.00 0.02 0.06 0.02 0.05 0.00 0.00 -0.01 0.12 -0.01 0.00 -0.03 -0.01 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