Gaussian 09 GINC-KIMIK2025 CBGUSER 000297916 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 316.1776999999998 0 1 AuxInfo=1/0/N:24,19,18,23,21,17,22,16,13,12,11,20,10,9,8,15,14,4,3,7,2,6,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.1,19.1,22.1,23.1/rA:44OOO1O1O1O1OCCCC3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s4s10;s1s5s9;s2s6s10;s11;s11;s12;s13;s7s16;s17;s20s21;s1;s23;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s2;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32270.inp" -scrdir="/scratch/" chk=000297916.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297916 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 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 (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 1 1 2 2 3 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 16 16 17 17 18 18 18 19 19 19 20 21 21 22 23 23 23 24 24 24 14 23 15 38 12 13 14 15 20 41 9 10 11 25 12 14 26 13 15 27 16 17 18 19 20 28 21 29 30 31 32 33 34 35 22 22 36 37 24 39 40 42 43 44 1.3671 1.4671 1.3752 0.9969 1.2049 1.2053 1.2119 1.2082 1.3739 0.9887 1.5481 1.5477 1.52 1.1297 1.5418 1.5144 1.1367 1.5488 1.5048 1.1331 1.3995 1.402 1.4961 1.4905 1.4035 1.0888 1.398 1.0947 1.0966 1.1023 1.1028 1.1016 1.1009 1.1022 1.4026 1.3965 1.0912 1.0844 1.5132 1.106 1.1043 1.0966 1.0982 1.1001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 15 20 9 9 9 10 10 11 8 8 8 12 12 14 8 8 8 13 13 15 8 8 16 3 3 9 4 4 10 1 1 5 2 2 6 11 11 20 11 11 21 12 12 12 30 30 31 13 13 13 33 33 34 7 7 16 17 17 22 20 20 21 1 1 1 24 24 39 23 23 23 42 42 43 1 2 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 38 41 10 11 25 11 25 25 12 14 26 14 26 26 13 15 27 15 27 27 16 17 17 9 18 18 10 19 19 5 9 9 6 10 10 20 28 28 21 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 22 22 22 36 36 21 37 37 24 39 40 39 40 40 42 43 44 43 44 44 118.3504 112.7157 112.207 112.9203 112.8728 105.7814 109.7719 106.5624 108.5734 110.1333 114.9601 106.8138 111.112 107.7943 105.6002 109.0262 111.9566 108.6963 109.8785 109.6818 107.5668 118.0837 121.9049 120.0096 121.8393 123.248 114.9125 120.5498 124.5215 114.9259 122.3304 108.1045 129.4758 119.9194 109.6524 130.4026 118.428 122.4016 119.1618 120.3716 120.1163 119.4996 113.885 110.8345 110.675 107.4955 107.4362 106.1444 111.4016 111.7571 111.7007 107.2621 107.2436 107.2135 114.9644 122.5551 122.4804 120.867 119.5675 119.565 117.8355 121.3083 120.855 109.7414 100.382 108.4374 113.4943 113.0115 110.9384 111.4123 111.5451 111.2708 107.6724 107.4762 107.2469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 14 14 14 38 38 41 41 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 10 10 25 25 8 8 14 14 26 26 8 8 12 12 26 26 8 8 15 15 27 27 8 8 13 13 27 27 8 8 17 17 8 8 16 16 3 3 3 9 9 9 4 4 4 10 10 10 11 11 28 28 11 11 29 29 7 7 16 16 17 17 36 36 1 1 1 39 39 39 40 40 40 1 1 1 1 1 2 2 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 23 14 14 23 23 23 15 15 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 24 5 9 24 39 40 6 10 16 22 12 14 26 12 14 26 12 14 26 13 15 27 13 15 27 13 15 27 16 17 16 17 16 17 3 18 3 18 3 18 1 5 1 5 1 5 4 19 4 19 4 19 2 6 2 6 2 6 20 28 20 28 21 29 21 29 30 31 32 30 31 32 33 34 35 33 34 35 7 22 7 22 22 36 22 36 21 37 21 37 20 37 20 37 42 43 44 42 43 44 42 43 44 4.3683 -178.7678 -78.552 161.6892 45.3267 2.6371 -179.0177 179.9653 -0.0146 169.2513 42.8244 -73.9532 44.0121 -82.4149 160.8075 -74.5733 158.9997 42.2221 177.5996 55.8084 -62.8756 -55.4992 -177.2904 64.0256 61.8897 -59.9014 -178.5854 -118.7353 61.7416 114.3367 -65.1864 -1.7894 178.6875 -112.2155 67.6208 16.345 -163.8187 131.6021 -48.5617 -165.0341 11.5325 69.0426 -114.3907 -47.5679 128.9988 -62.2228 117.2043 60.8193 -119.7537 178.8656 -1.7073 177.5448 -4.3387 56.244 -125.6395 -63.1045 115.0121 179.4524 -1.6264 -1.0151 177.906 -179.481 -0.7773 1.0049 179.7086 -143.457 -22.1039 95.3866 36.7093 158.0624 -84.4471 0.8509 -119.1217 120.7615 -178.5502 61.4772 -58.6396 -179.3799 0.6 1.6632 -178.3569 -0.5464 179.194 -179.2581 0.4823 179.8296 0.236 -0.1487 -179.7424 0.1155 179.7111 -179.6249 -0.0294 -170.0171 -49.6591 70.0612 -58.6238 61.7342 -178.5455 68.8195 -170.8226 -51.1022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 231 264 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 44 44 44 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= 87300 LenC2= 15103 LenP2D= 47624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.42D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00168 0.00279 0.00401 0.00476 0.00531 0.00578 0.00659 0.00720 0.00851 0.01432 0.01539 0.02019 0.02037 0.02048 0.02059 0.02070 0.02079 0.02095 0.02102 0.02114 0.02125 0.02187 0.02320 0.02952 0.03435 0.03882 0.04331 0.04784 0.04824 0.05095 0.05124 0.05440 0.05609 0.05650 0.05837 0.05882 0.06156 0.06758 0.07054 0.07241 0.07268 0.07550 0.07631 0.11784 0.13732 0.14364 0.15703 0.15969 0.15984 0.15997 0.16000 0.16001 0.16004 0.16006 0.16008 0.16022 0.16036 0.16149 0.16258 0.16392 0.17946 0.18266 0.19434 0.20147 0.21686 0.22033 0.22219 0.23328 0.23535 0.23696 0.24076 0.24846 0.24944 0.25026 0.25115 0.25281 0.25579 0.25832 0.26740 0.27202 0.27738 0.28120 0.28850 0.29853 0.29914 0.30210 0.30749 0.31030 0.31427 0.32274 0.33001 0.33045 0.33173 0.33239 0.33407 0.33449 0.33464 0.33538 0.33563 0.33644 0.33828 0.33931 0.34060 0.34209 0.34341 0.34688 0.35036 0.35464 0.37225 0.41334 0.41784 0.45288 0.45340 0.45884 0.47328 0.48172 0.49542 0.49784 0.50253 0.52054 0.53920 0.84153 0.99864 1.00992 1.02077 RFO step: Lambda=-3.64989898D-07. 1 2 3 0.00228812 0.00000271 0.00000000 0.00000202 0.00000018 0.00000018 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 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 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 2.62045 2.82948 2.65168 1.88193 2.37190 2.37031 2.37262 2.36171 2.65840 1.86957 2.97663 2.94787 2.90523 2.09070 2.93747 2.88859 2.09311 2.96657 2.87765 2.08334 2.67488 2.68684 2.87405 2.85746 2.66964 2.06972 2.66665 2.06594 2.08716 2.08093 2.09135 2.07993 2.08922 2.09321 2.67283 2.66944 2.07028 2.07475 2.89305 2.08112 2.08560 2.08985 2.08569 2.08423 2.04233 1.90947 1.93491 1.96125 2.01214 1.83961 1.92085 1.84284 1.87522 1.94129 2.03641 1.85194 1.91764 1.85679 1.84753 1.91963 1.97222 1.93255 1.85651 1.89446 1.88541 2.06651 2.13625 2.08020 2.12429 2.13288 2.02601 2.09679 2.15966 2.02673 2.14976 1.90101 2.23238 2.12913 1.92580 2.22745 2.10139 2.11249 2.06896 2.09201 2.09226 2.09884 1.94947 1.91172 1.91003 1.92407 1.87825 1.88905 1.93330 1.91991 1.90222 1.92644 1.91283 1.86784 2.03423 2.14390 2.10506 2.11391 2.08718 2.08206 2.07377 2.10609 2.10333 1.93121 1.80421 1.89091 1.95914 1.94825 1.92394 1.91283 1.93564 1.93459 1.88806 1.88801 1.90349 0.08210 -3.06818 -1.54302 2.63937 0.59808 0.01027 -3.09115 -3.13680 0.00493 2.97291 0.75449 -1.29810 0.75284 -1.46558 2.76502 -1.31179 2.75298 0.70040 2.99934 0.92766 -1.19006 -1.01593 -3.08761 1.07786 1.00281 -1.06886 3.09660 -2.14806 1.01653 1.89482 -1.22378 -0.10341 3.06117 -2.07409 1.06848 0.20764 -2.93297 2.19991 -0.94070 -2.78942 0.34295 1.26377 -1.88704 -0.73442 2.39795 -0.87097 2.26840 1.27048 -1.87334 -2.98772 0.15165 -2.94150 0.24311 1.23372 -1.86485 -0.79734 2.38727 -3.12863 -0.01583 -0.00927 3.10352 3.12564 -0.02926 0.00721 3.13550 -2.41794 -0.28116 1.78718 0.72267 2.85944 -1.35540 -0.08122 -2.21577 2.02460 3.06269 0.92813 -1.11467 -3.13629 0.00516 0.03339 -3.10835 -0.00102 3.13164 -3.12926 0.00341 -3.14065 0.00335 0.00110 -3.13809 -0.00315 3.13604 -3.13584 0.00334 -3.05295 -0.96954 1.14753 -1.04733 1.03608 -3.13003 1.12289 -3.07688 -0.95981 -0.00007 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00005 -0.00003 -0.00004 -0.00001 -0.00006 -0.00005 -0.00004 -0.00001 0.00003 0.00005 -0.00003 0.00002 0.00004 -0.00002 -0.00007 -0.00002 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00001 0.00002 -0.00009 0.00000 -0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00003 -0.00006 0.00001 0.00001 -0.00001 0.00003 -0.00007 0.00000 0.00002 0.00003 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00004 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00005 0.00001 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 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0.00027 0.00019 0.00029 0.00038 0.00029 0.00040 0.00035 0.00027 0.00038 0.00113 0.00106 0.00103 0.00113 0.00106 0.00103 0.00101 0.00094 0.00092 0.00008 0.00061 0.00006 0.00059 0.00016 0.00069 0.00052 0.00016 0.00053 0.00018 0.00053 0.00018 -0.00058 -0.00088 -0.00060 -0.00090 -0.00067 -0.00097 -0.00182 -0.00152 -0.00168 -0.00138 -0.00163 -0.00132 0.00069 -0.00173 0.00069 -0.00173 0.00062 -0.00179 0.00023 0.00030 -0.00029 -0.00021 -0.00020 -0.00015 0.00033 0.00039 -0.00289 -0.00281 -0.00310 -0.00254 -0.00246 -0.00275 0.00200 0.00234 0.00234 0.00168 0.00202 0.00203 0.00012 0.00004 0.00005 -0.00003 -0.00014 -0.00006 -0.00019 -0.00011 0.00007 -0.00010 0.00015 -0.00001 -0.00010 0.00006 -0.00019 -0.00002 -0.00027 -0.00015 -0.00024 -0.00037 -0.00024 -0.00033 -0.00026 -0.00013 -0.00022 -0.00004 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00005 -0.00002 -0.00020 -0.00008 -0.00005 0.00001 0.00012 0.00019 -0.00006 0.00002 0.00006 -0.00006 -0.00007 -0.00001 -0.00007 -0.00001 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0.00048 0.00044 0.00062 0.00045 0.00128 0.00070 0.00107 0.00049 0.00105 0.00047 0.00172 0.00185 0.00135 0.00147 0.00168 0.00180 -0.00074 -0.00085 -0.00035 -0.00047 -0.00068 -0.00080 0.00030 0.00030 0.00003 0.00002 0.00019 0.00018 -0.00049 -0.00117 -0.00009 -0.00077 -0.00024 -0.00092 -0.00016 -0.00026 0.00040 0.00030 0.00010 -0.00008 -0.00049 -0.00067 0.00470 0.00439 0.00492 0.00458 0.00427 0.00480 0.00016 0.00017 0.00011 0.00017 0.00018 0.00012 -0.00026 -0.00006 -0.00017 0.00003 0.00024 0.00005 0.00042 0.00023 0.00002 0.00023 -0.00019 0.00002 0.00010 -0.00011 0.00029 0.00008 -0.00027 -0.00023 -0.00021 -0.00007 -0.00003 -0.00002 -0.00015 -0.00011 -0.00009 -0.00018 0.00002 0.00001 -0.00001 0.00004 0.00006 0.00009 0.00000 -0.00003 -0.00002 -0.00011 -0.00006 0.00001 -0.00003 0.00003 0.00016 -0.00009 -0.00005 0.00016 -0.00007 -0.00007 -0.00001 -0.00002 -0.00004 0.00000 0.00004 0.00000 0.00003 0.00005 0.00003 -0.00003 0.00003 0.00008 -0.00004 0.00001 0.00001 0.00000 0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00002 0.00006 -0.00009 0.00004 -0.00011 0.00022 -0.00007 -0.00002 0.00000 -0.00001 -0.00012 -0.00018 -0.00018 -0.00002 0.00004 0.00025 0.00015 -0.00039 0.00001 0.00008 0.00012 0.00009 0.00010 0.00001 -0.00004 0.00003 0.00001 0.00000 -0.00001 -0.00004 0.00002 0.00002 0.00005 0.00003 -0.00009 0.00007 -0.00005 0.00009 0.00001 0.00007 -0.00008 -0.00002 0.00004 -0.00003 -0.00025 0.00005 0.00025 -0.00007 -0.00001 0.00005 0.00000 -0.00017 0.00019 -0.00018 0.00014 0.00003 -0.00005 0.00006 -0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00010 0.00007 -0.00004 0.00013 -0.00001 -0.00005 0.00004 0.00005 -0.00003 0.00009 -0.00007 -0.00007 0.00034 -0.00005 0.00032 0.00018 0.00022 0.00150 -0.00139 0.00002 -0.00010 0.00023 0.00050 0.00043 0.00010 0.00037 0.00030 0.00031 0.00058 0.00051 0.00153 0.00164 0.00144 0.00160 0.00172 0.00152 0.00145 0.00156 0.00136 0.00137 0.00132 0.00113 0.00108 0.00121 0.00116 0.00224 0.00201 0.00188 0.00166 0.00221 0.00198 -0.00132 -0.00174 -0.00096 -0.00137 -0.00135 -0.00176 -0.00152 -0.00122 -0.00166 -0.00136 -0.00144 -0.00114 0.00019 -0.00290 0.00059 -0.00250 0.00038 -0.00271 0.00007 0.00004 0.00011 0.00009 -0.00011 -0.00023 -0.00016 -0.00028 0.00181 0.00158 0.00182 0.00204 0.00181 0.00205 0.00216 0.00251 0.00246 0.00185 0.00220 0.00215 -0.00014 -0.00002 -0.00011 0.00000 0.00010 0.00000 0.00023 0.00013 0.00009 0.00013 -0.00004 0.00000 -0.00001 -0.00005 0.00010 0.00006 -0.00054 -0.00037 -0.00045 -0.00044 -0.00027 -0.00035 -0.00040 -0.00024 -0.00032 2.62026 2.82950 2.65169 1.88192 2.37193 2.37037 2.37271 2.36172 2.65837 1.86954 2.97652 2.94781 2.90524 2.09067 2.93751 2.88875 2.09302 2.96653 2.87781 2.08327 2.67481 2.68683 2.87402 2.85742 2.66963 2.06976 2.66665 2.06596 2.08721 2.08096 2.09132 2.07995 2.08930 2.09317 2.67284 2.66945 2.07028 2.07477 2.89301 2.08110 2.08561 2.08982 2.08571 2.08429 2.04224 1.90951 1.93480 1.96147 2.01207 1.83959 1.92085 1.84283 1.87509 1.94111 2.03623 1.85192 1.91768 1.85705 1.84768 1.91924 1.97224 1.93263 1.85663 1.89455 1.88551 2.06652 2.13621 2.08023 2.12431 2.13288 2.02600 2.09675 2.15969 2.02675 2.14981 1.90104 2.23229 2.12920 1.92575 2.22754 2.10139 2.11256 2.06888 2.09199 2.09231 2.09881 1.94922 1.91176 1.91028 1.92400 1.87824 1.88910 1.93330 1.91974 1.90241 1.92626 1.91297 1.86787 2.03418 2.14396 2.10505 2.11390 2.08717 2.08208 2.07377 2.10606 2.10335 1.93111 1.80428 1.89087 1.95927 1.94824 1.92389 1.91286 1.93569 1.93456 1.88815 1.88794 1.90342 0.08244 -3.06823 -1.54269 2.63955 0.59829 0.01176 -3.09255 -3.13678 0.00483 2.97314 0.75499 -1.29767 0.75294 -1.46521 2.76532 -1.31148 2.75356 0.70090 3.00086 0.92930 -1.18862 -1.01433 -3.08589 1.07937 1.00427 -1.06730 3.09797 -2.14670 1.01784 1.89594 -1.22270 -0.10220 3.06234 -2.07186 1.07049 0.20952 -2.93132 2.20212 -0.93872 -2.79075 0.34122 1.26281 -1.88841 -0.73577 2.39619 -0.87248 2.26718 1.26883 -1.87470 -2.98915 0.15051 -2.94131 0.24021 1.23432 -1.86735 -0.79696 2.38456 -3.12856 -0.01579 -0.00916 3.10361 3.12553 -0.02950 0.00706 3.13521 -2.41613 -0.27958 1.78899 0.72471 2.86125 -1.35335 -0.07906 -2.21326 2.02706 3.06454 0.93034 -1.11253 -3.13643 0.00514 0.03327 -3.10834 -0.00092 3.13164 -3.12903 0.00353 -3.14056 0.00349 0.00106 -3.13808 -0.00316 3.13599 -3.13575 0.00340 -3.05349 -0.96991 1.14708 -1.04777 1.03581 -3.13038 1.12249 -3.07712 -0.96012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000024 0.008705 0.002288 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.064184e-07 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 1 1 2 2 3 4 5 6 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 13 16 16 17 17 18 18 18 19 19 19 20 21 21 22 23 23 23 24 24 24 14 23 15 38 12 13 14 15 20 41 9 10 11 25 12 14 26 13 15 27 16 17 18 19 20 28 21 29 30 31 32 33 34 35 22 22 36 37 24 39 40 42 43 44 1.3867 1.4973 1.4032 0.9959 1.2552 1.2543 1.2555 1.2498 1.4068 0.9893 1.5752 1.5599 1.5374 1.1063 1.5544 1.5286 1.1076 1.5698 1.5228 1.1025 1.4155 1.4218 1.5209 1.5121 1.4127 1.0952 1.4111 1.0932 1.1045 1.1012 1.1067 1.1006 1.1056 1.1077 1.4144 1.4126 1.0955 1.0979 1.5309 1.1013 1.1037 1.1059 1.1037 1.1029 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 14 15 20 9 9 9 10 10 11 8 8 8 12 12 14 8 8 8 13 13 15 8 8 16 3 3 9 4 4 10 1 1 5 2 2 6 11 11 20 11 11 21 12 12 12 30 30 31 13 13 13 33 33 34 7 7 16 17 17 22 20 20 21 1 1 1 24 24 39 23 23 23 42 42 43 1 2 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 23 38 41 10 11 25 11 25 25 12 14 26 14 26 26 13 15 27 15 27 27 16 17 17 9 18 18 10 19 19 5 9 9 6 10 10 20 28 28 21 29 29 30 31 32 31 32 32 33 34 35 34 35 35 16 22 22 22 36 36 21 37 37 24 39 40 39 40 40 42 43 44 43 44 44 117.0168 109.4043 110.862 112.3716 115.2873 105.4016 110.0564 105.5869 107.442 111.2274 116.6775 106.1085 109.8728 106.3864 105.8557 109.9868 113.0 110.727 106.3705 108.5447 108.0261 118.4022 122.3982 119.1867 121.713 122.2053 116.0817 120.1374 123.7396 116.1228 123.1725 108.9196 127.9058 121.9901 110.3402 127.6233 120.4005 121.0368 118.5426 119.8633 119.8779 120.2544 111.6967 109.5333 109.4366 110.2409 107.6159 108.2345 110.7697 110.0029 108.9891 110.3769 109.597 107.0194 116.5526 122.8362 120.6111 121.1183 119.5866 119.2931 118.818 120.6701 120.5117 110.6504 103.3735 108.3413 112.2504 111.6264 110.2337 109.597 110.9039 110.844 108.1778 108.175 109.062 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 14 14 14 38 38 41 41 10 10 10 11 11 11 25 25 25 9 9 9 11 11 11 25 25 25 9 9 10 10 25 25 8 8 14 14 26 26 8 8 12 12 26 26 8 8 15 15 27 27 8 8 13 13 27 27 8 8 17 17 8 8 16 16 3 3 3 9 9 9 4 4 4 10 10 10 11 11 28 28 11 11 29 29 7 7 16 16 17 17 36 36 1 1 1 39 39 39 40 40 1 1 1 1 1 2 2 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 14 14 23 23 23 15 15 20 20 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 13 13 13 13 13 13 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 24 24 24 24 5 9 24 39 40 6 10 16 22 12 14 26 12 14 26 12 14 26 13 15 27 13 15 27 13 15 27 16 17 16 17 16 17 3 18 3 18 3 18 1 5 1 5 1 5 4 19 4 19 4 19 2 6 2 6 2 6 20 28 20 28 21 29 21 29 30 31 32 30 31 32 33 34 35 33 34 35 7 22 7 22 22 36 22 36 21 37 21 37 20 37 20 37 42 43 44 42 43 44 42 43 4.7041 -175.7939 -88.4083 151.2249 34.2672 0.5882 -177.1101 -179.7256 0.2827 170.3349 43.2291 -74.3755 43.1343 -83.9715 158.4238 -75.1598 157.7344 40.1298 171.8493 53.1511 -68.1853 -58.2086 -176.9068 61.7567 57.457 -61.2412 177.4223 -123.0749 58.2426 108.565 -70.1175 -5.9252 175.3923 -118.8368 61.2192 11.897 -168.0469 126.0457 -53.8982 -159.8221 19.6497 72.4087 -108.1195 -42.0794 137.3924 -49.9027 129.9696 72.7933 -107.3343 -171.1835 8.6888 -168.5355 13.9293 70.6871 -106.848 -45.6843 136.7806 -179.2572 -0.9072 -0.5314 177.8186 179.0858 -1.6766 0.4132 179.6508 -138.5378 -16.1095 102.3977 41.4059 163.8341 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0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 316.1776999999998 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0.18819 0.50997 0.23997 0.50476 0.23901 0.50370 0.22136 0.50670 0.24174 0.50395 0.23595 0.50319 0.22551 0.51824 0.25263 0.51824 0.25253 0.46913 0.14835 0.51443 0.26046 0.51150 0.25990 0.48405 0.15947 0.51065 0.26571 0.50997 0.25749 0.50948 0.23712 0.7129 -0.2024 -2.1886 2.3107 -110.1584 -147.7701 -138.4900 1.2540 2.4450 7.7078 21.9811 -15.6306 -6.3505 1.2540 2.4450 7.7078 -122.4701 34.7747 16.9644 30.8878 -2.5723 -43.3767 -34.5584 38.4465 -18.0265 -29.3597 -3777.6876 -3306.3988 -1371.5090 -336.8444 211.6997 -335.5822 160.6927 115.7858 112.1345 -1205.6897 -1077.9413 -750.9853 -42.7460 20.1564 -118.1027 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 0 316.1776999999998 AuxInfo=1/0/N:24,19,18,23,21,17,22,16,13,12,11,20,10,9,8,15,14,4,3,7,2,6,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.1,19.1,22.1,23.1/rA:44OOO1O1O1O1OCCCC3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s4s10;s1s5s9;s2s6s10;s11;s11;s12;s13;s7s16;s17;s20s21;s1;s23;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s2;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.879781 0.000000 3.063509 6.624819 0.000000 6.430239 3.701494 6.448399 0.000000 2.324758 4.151723 3.513396 5.448647 0.000000 4.030762 2.321426 5.444118 3.597976 4.246029 0.000000 8.250794 8.072983 6.244379 4.991786 7.159930 7.495915 0.000000 3.791969 3.789575 3.544295 2.957279 3.062514 2.943644 4.932012 0.000000 2.373601 4.256164 2.458234 4.417963 2.504212 3.041522 6.040474 1.575164 0.000000 4.194783 2.402781 4.824401 2.452542 3.062158 2.490861 5.799935 1.559945 2.604809 0.000000 4.724320 4.937064 3.618124 3.373826 3.525528 4.449319 3.708427 1.537382 2.629358 2.538089 0.000000 2.996957 5.800442 1.255153 5.408117 3.466809 4.399026 5.753378 2.582732 1.554444 3.970364 2.983690 0.000000 5.759144 2.950607 6.050798 1.254315 4.475481 3.399368 5.320601 2.563571 3.977602 1.569842 2.983507 5.146014 0.000000 1.386681 4.197495 2.770671 5.326516 1.255537 3.610260 7.080475 2.641913 1.528576 3.037652 3.451762 2.523543 4.572485 0.000000 4.110038 1.403211 5.479593 3.047010 3.633614 1.249765 7.095992 2.570730 3.037228 1.522788 3.909892 4.540382 2.476049 3.358219 0.000000 5.970502 5.874088 4.447905 3.359887 4.938411 5.227920 2.398231 2.537191 3.718719 3.521058 1.415485 3.753960 3.431145 4.776087 4.813779 0.000000 4.794312 5.456637 3.663829 4.458971 3.136250 5.369438 4.228975 2.593740 3.240806 3.228683 1.421815 3.494274 3.775428 3.481147 4.657281 2.447046 0.000000 4.289450 6.506550 2.433770 5.442776 4.886472 4.764296 5.381820 3.145433 2.609245 4.645043 3.488058 1.520880 5.530112 3.911171 5.132326 3.708916 4.359683 0.000000 6.624804 3.423875 7.018866 2.442671 4.933729 4.617489 5.841564 3.770372 5.108342 2.615566 3.820540 6.282508 1.512103 5.377470 3.501585 4.280020 4.156356 6.829724 0.000000 7.032641 7.064989 5.166864 4.433379 5.804025 6.611008 1.406765 3.846786 4.919699 4.719207 2.454218 4.739034 4.469367 5.812974 6.109530 1.412711 2.823850 4.693691 4.976099 0.000000 6.069123 6.719647 4.511506 5.306025 4.379506 6.719279 3.744816 3.879572 4.567719 4.501613 2.451716 4.534738 4.732356 4.808727 5.983561 2.814772 1.411130 5.218438 4.865471 2.433555 0.000000 7.087158 7.445609 5.205152 5.312607 5.587417 7.267768 2.477367 4.385881 5.279061 5.133311 2.849242 5.081508 5.041846 5.839413 6.620261 2.455857 2.459092 5.375528 5.249487 1.414403 1.412609 0.000000 1.497295 5.575654 4.082103 7.618779 2.770017 5.176923 9.439105 5.076989 3.779366 5.244721 5.869780 4.328317 6.800645 2.459894 5.120750 7.196058 5.651918 5.691156 7.441770 8.149832 6.830616 8.002428 0.000000 2.490474 5.054102 5.432526 7.767653 3.348347 5.054953 10.297343 5.641710 4.558197 5.400180 6.611262 5.456921 6.889863 3.254767 4.954464 7.967155 6.459800 6.749107 7.407453 9.003331 7.706620 8.901031 1.530935 0.000000 4.441811 4.097881 4.045720 2.611313 4.098644 2.798930 4.789194 1.106349 2.151931 2.141239 2.146438 2.891234 2.711265 3.497014 2.770651 2.552100 3.464450 2.902583 4.136569 3.963568 4.597073 4.812461 5.835805 6.365507 0.000000 2.446090 4.071400 3.160512 4.535687 3.231664 2.366903 6.724732 2.162436 1.107624 2.918574 3.501898 2.148158 4.256222 2.118616 2.796668 4.421182 4.289263 2.777362 5.519612 5.725487 5.621732 6.243701 3.915664 4.496686 2.295809 0.000000 4.048373 2.536406 4.886623 3.318685 2.403140 3.239107 6.216545 2.205933 2.927344 1.102455 2.806553 4.277625 2.186475 2.815971 2.138529 3.995397 2.979582 5.225930 2.611293 5.001477 4.233754 5.112120 4.840845 4.945154 3.073269 3.442021 0.000000 6.318949 5.898446 4.921629 2.992857 5.565649 4.993374 2.582199 2.742914 3.958192 3.704999 2.191302 4.023745 3.449226 5.225983 4.766497 1.095247 3.449261 3.621111 4.517068 2.161926 3.909360 3.435744 7.654105 8.358933 2.292010 4.413379 4.426280 0.000000 4.123947 5.133438 3.537702 4.932787 2.211789 5.236007 5.322078 2.812221 3.079332 3.189639 2.182980 3.534737 4.049310 2.830184 4.470684 3.438977 1.093247 4.699520 4.330240 3.917057 2.177393 3.447466 4.781415 5.549291 3.857141 4.137762 2.638877 4.358405 0.000000 4.373710 6.211214 3.250371 5.292477 5.238119 4.211495 5.985819 3.306149 2.771074 4.638285 4.027922 2.185166 5.504711 4.149132 4.818171 4.237801 5.068204 1.104478 6.916474 5.381016 6.051108 6.199771 5.836370 6.723432 2.802811 2.493202 5.365069 3.914611 5.355753 0.000000 4.831361 7.559234 2.574980 6.505489 5.619000 5.782391 5.846100 4.196946 3.525224 5.709591 4.367314 2.155364 6.604433 4.641161 6.194623 4.490269 5.070335 1.101179 7.871848 5.264787 5.763577 5.862224 6.124976 7.314438 3.995878 3.692148 6.224452 4.442544 5.399653 1.809425 0.000000 5.038918 6.575521 3.039213 4.897129 5.187100 4.995562 4.315661 2.974061 3.005599 4.502083 2.966285 2.158247 5.106405 4.392730 5.211265 2.820082 3.978309 1.106695 6.371310 3.744814 4.672639 4.590490 6.441181 7.449543 2.608562 3.335991 5.141931 2.656420 4.558765 1.784510 1.788862 0.000000 7.669794 4.196529 7.929919 2.600477 6.023465 5.344397 5.913386 4.603929 6.035863 3.558731 4.552152 7.143672 2.162926 6.426765 4.325301 4.715823 4.969848 7.534617 1.100649 5.272578 5.494807 5.647049 8.526753 8.472316 4.785428 6.396628 3.693723 4.819172 5.281033 7.585663 8.573436 6.969562 0.000000 6.525605 2.856947 7.379141 3.187855 4.835904 4.553163 6.897142 4.237365 5.359971 2.823965 4.524548 6.684543 2.156948 5.376931 3.357430 5.196236 4.730839 7.375639 1.105567 5.955313 5.551178 6.124535 7.180954 6.936376 4.696779 5.688942 2.582957 5.451453 4.658307 7.402133 8.430177 7.054965 1.811381 0.000000 6.559415 4.115292 6.681798 3.121484 4.624919 5.219453 5.427148 3.786430 5.077551 2.890650 3.455370 6.106606 2.145555 5.231321 4.078964 3.975225 3.457121 6.765474 1.107678 4.445056 3.985274 4.460159 7.301052 7.411185 4.347769 5.691072 2.601714 4.464542 3.645115 7.026649 7.743304 6.274238 1.804494 1.779354 0.000000 6.445989 7.321743 4.981692 6.247319 4.629118 7.508034 4.640041 4.762831 5.278978 5.255768 3.442803 5.228073 5.553479 5.245163 6.709366 3.910304 2.172118 6.059940 5.484767 3.425745 1.095544 2.170269 6.993900 7.878217 5.577042 6.368693 4.794476 5.004877 2.502880 6.937201 6.521785 5.611582 6.133894 6.052278 4.498424 0.000000 8.079650 8.471472 6.064605 6.251680 6.540287 8.359994 2.747545 5.483743 6.345054 6.194359 3.947138 6.053418 6.012543 6.852578 7.692525 3.452958 3.453369 6.296646 6.076702 2.188648 2.185341 1.097909 8.929135 9.859818 5.886166 7.321068 6.124827 4.341374 4.353276 7.162837 6.674671 5.487828 6.370223 6.960716 5.227416 2.506078 0.000000 5.204378 0.995873 7.205285 4.362821 4.843132 2.399221 8.901562 4.528274 4.819789 3.274575 5.793320 6.350748 3.796957 4.756485 1.972130 6.695428 6.376264 6.988105 4.314742 7.938677 7.668995 8.380898 5.841886 5.141102 4.704342 4.428322 3.486509 6.622823 6.031736 6.559821 8.019742 7.145066 4.982245 3.706369 5.074996 8.280473 9.419829 0.000000 2.053657 6.518219 4.252200 8.459332 3.755718 5.862817 10.049318 5.817182 4.377115 6.156535 6.603315 4.630618 7.724397 3.266171 5.980326 7.862252 6.426218 5.885355 8.454223 8.803245 7.553981 8.678195 1.101280 2.198499 6.481109 4.407541 5.845403 8.280258 5.614940 6.011268 6.145728 6.755817 9.530144 8.233186 8.316588 7.710546 9.581605 6.708891 0.000000 2.121308 5.907004 4.012085 7.758568 2.452831 5.761573 9.198380 5.171905 4.016657 5.346725 5.697827 4.466478 6.847443 2.570533 5.499549 7.055368 5.219544 5.938714 7.328985 7.857517 6.268960 7.527183 1.103653 2.192543 6.064924 4.428002 4.770620 7.656279 4.259854 6.266210 6.347006 6.581652 8.427021 7.094455 7.031717 6.283021 8.382753 6.316389 1.808751 0.000000 8.962643 8.877882 6.834000 5.847268 7.764241 8.412598 0.989333 5.769086 6.834769 6.599059 4.435629 6.480645 6.100947 7.777195 7.953790 3.240838 4.706268 6.171501 6.454368 1.987216 3.938624 2.539787 10.081569 10.979284 5.717158 7.584804 6.911923 3.554998 5.785301 6.851816 6.543748 5.129601 6.482451 7.507810 5.928476 4.663728 2.387536 9.738755 10.688340 9.755970 0.000000 3.443963 5.956829 6.237758 8.796034 4.162094 6.127280 11.239953 6.681835 5.597961 6.406996 7.565578 6.404421 7.867642 4.227193 5.987885 8.943928 7.282574 7.733305 8.270191 9.916702 8.455180 9.711076 2.168522 1.105900 7.444255 5.582068 5.858756 9.389569 6.307424 7.749923 8.231356 8.453226 9.337731 7.732880 8.223098 8.511261 10.624602 6.008366 2.537675 2.557713 11.881480 0.000000 2.721747 4.978736 5.774224 7.798230 4.022617 4.712088 10.628524 5.814537 4.698123 5.570622 6.969090 5.631686 7.041425 3.653330 4.852260 8.256992 7.027760 6.759583 7.697862 9.399705 8.344206 9.450548 2.183504 1.103701 6.376090 4.371069 5.306871 8.512406 6.213217 6.558440 7.334525 7.519953 8.720682 7.222464 7.844634 8.628500 10.455412 4.873428 2.552383 3.108497 11.375438 1.789617 0.000000 2.801541 4.228870 5.617957 7.101223 2.887396 4.659525 9.872563 5.227027 4.413055 4.730204 6.166746 5.530023 6.136060 3.091677 4.324488 7.541754 5.983356 6.841838 6.508210 8.563706 7.233998 8.441845 2.182162 1.102925 6.012310 4.444927 4.160635 7.960079 5.057571 6.833791 7.531429 7.404048 7.565783 5.959773 6.525919 7.405220 9.401322 4.398368 3.111246 2.516196 10.545637 1.788958 1.797141 0.000000 0.3047856 0.1910468 0.1492166 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= 270 270 270 272 272 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 87300 LenC2= 14983 LenP2D= 47007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.87D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 269 269 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1184.33002689438 -1184.25920180033 0.070825094052 -1184.71724519728 -0.458043396957 -1184.82114496464 -0.103899767360 -1184.88879045961 -0.067645494972 -1184.89373407005 -0.004943610435 -1184.89423845067 -0.000504380620 -1184.89430840041 -0.000069949737 -1184.89431608077 -0.000007680361 -1184.89439852826 -0.000082447495 -1184.89439828572 0.000000242541 -1184.89439921763 -0.000000931904 -1184.89439946691 -0.000000249283 -1184.89439951301 -0.000000046104 -1184.89439951575 -0.000000002736 -1184.89439951606 -0.000000000312 -1184.89439951601 0.000000000054 -1184.89439951606 -0.000000000049 -1184.89439952 18 1.180808013155e+03 -7.239733341571e+03 2.640622734814e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.80464486e-01 -7.96256261e-02 -8.61077941e-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 8 8 8 8 8 8 8 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 -0.001886686 0.008459984 0.016666763 0.009209717 -0.024481987 -0.015009066 -0.021965510 0.054737500 -0.050949047 -0.020993605 -0.029348148 0.068512358 -0.003966863 -0.029965283 -0.060535194 0.018466239 0.041711042 0.052419622 -0.022831926 -0.005616301 0.013281262 -0.002770188 -0.005687225 0.014402437 0.015446668 -0.002438760 0.014646432 0.001096689 0.010729647 -0.015699634 0.005803140 -0.003030556 0.011453037 0.024942484 -0.045679230 0.039753403 0.022030660 0.027062116 -0.057912178 0.003217027 0.023835120 0.050166551 -0.012032494 -0.027463581 -0.036619305 -0.001855165 0.001407705 -0.005084641 0.008495338 0.004839359 -0.013391591 -0.009971084 0.005626536 0.017918629 -0.009246273 -0.015687082 -0.013419300 0.001824515 -0.000527087 0.001279505 0.001193159 0.001883465 -0.010253454 0.000676717 0.000082494 0.001525493 -0.000707548 0.010871331 0.001741664 0.007358393 -0.007597452 -0.004218258 0.001037116 0.001788682 -0.013039669 -0.011864707 0.001670451 -0.012936208 -0.002775347 -0.006136521 0.016504258 0.000082850 -0.001023818 0.003249794 -0.001800535 -0.000736939 0.000968065 0.004775596 -0.003717225 0.000670024 -0.000563899 0.001699082 -0.002912421 -0.001231231 -0.002864524 -0.001378509 -0.000587553 -0.000881665 0.002965925 0.004721776 0.002752007 -0.000263543 0.000814907 0.004753129 -0.000049173 -0.000091639 0.000764661 -0.002893704 -0.008266825 0.000008908 -0.002972111 -0.003572778 0.003453304 0.000687297 0.003068198 -0.000707675 -0.007327504 0.002186333 0.000796747 -0.001462269 0.000094366 -0.000110727 0.000275310 0.003035086 0.003753795 -0.003642972 0.001204413 0.001916299 0.004472437 -0.001799526 -0.000901579 -0.001590516 0.068512358 0.017782594 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1184.91936065476 -1184.91946696390 -0.000106309148 -1184.91957900197 -0.000112038066 -1184.91957424546 0.000004756506 -1184.91958039592 -0.000006150456 -1184.91958037507 0.000000020852 -1184.91958050924 -0.000000134174 -1184.91958052139 -0.000000012151 -1184.91958052275 -0.000000001357 -1184.91958052283 -0.000000000085 -1184.91958052295 -0.000000000111 -1184.91958052 11 1.179420282816e+03 -7.154131540304e+03 2.598664266324e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=785188548. IVT= 257198 IEndB= 257198 NGot= 939524096 MDV= 165429429 LenX= 165429429 LenY= 165350588 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= 39340 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.827527 -18.809250 -18.794893 -18.785991 -18.773597 -18.768866 -18.762319 -10.056024 -10.037273 -10.010688 -10.001412 -9.971233 -9.958585 -9.941609 -9.940022 -9.934694 -9.922295 -9.912466 -9.911153 -9.906747 -9.904969 -9.901021 -9.897585 -9.896443 -1.034273 -1.014298 -0.972445 -0.971622 -0.959980 -0.954811 -0.936328 -0.791616 -0.763207 -0.727836 -0.704582 -0.689019 -0.679265 -0.673895 -0.663685 -0.621628 -0.589052 -0.570314 -0.551101 -0.546537 -0.519755 -0.506947 -0.484669 -0.480291 -0.462103 -0.449992 -0.448048 -0.440228 -0.435599 -0.428265 -0.424457 -0.419479 -0.410037 -0.403453 -0.397033 -0.394358 -0.388240 -0.387022 -0.383589 -0.371873 -0.365043 -0.362196 -0.360557 -0.355743 -0.355150 -0.348525 -0.341463 -0.340594 -0.333803 -0.327333 -0.322908 -0.317931 -0.313154 -0.305219 -0.296538 -0.295945 -0.292382 -0.289191 -0.261106 -0.253484 -0.234059 -0.229672 -0.217875 -0.207189 -0.199481 -0.091340 -0.070827 -0.063585 -0.051740 -0.042360 -0.030944 0.023275 0.030561 0.050289 0.067348 0.079408 0.087948 0.094174 0.094451 0.100037 0.108461 0.112535 0.117055 0.126046 0.126920 0.132326 0.138730 0.141145 0.143830 0.149397 0.153891 0.156551 0.161877 0.164740 0.168367 0.168726 0.181813 0.185752 0.189566 0.191711 0.198566 0.201484 0.204039 0.213450 0.219729 0.221240 0.230740 0.237456 0.242998 0.252075 0.255177 0.261446 0.265174 0.268774 0.274318 0.278535 0.281120 0.293143 0.299604 0.303384 0.305880 0.311461 0.320757 0.324925 0.338288 0.349487 0.350441 0.362639 0.365308 0.367607 0.374999 0.380661 0.388550 0.393204 0.397257 0.406329 0.408138 0.416070 0.424032 0.425412 0.430129 0.438493 0.446988 0.447960 0.466377 0.467991 0.481192 0.485018 0.494765 0.504750 0.510631 0.516425 0.519856 0.531247 0.537345 0.543074 0.557222 0.559370 0.575197 0.584015 0.603942 0.605137 0.615602 0.638151 0.639814 0.649467 0.674009 0.683308 0.697466 0.707502 0.711806 0.726796 0.732160 0.733490 0.765192 0.785066 0.797425 0.806154 0.818414 0.822788 0.834676 0.845240 0.856699 0.857048 0.868191 0.877935 0.902719 0.906926 0.910124 0.925814 0.930705 0.942191 0.947194 0.959172 0.971275 0.980492 0.992295 1.001124 1.023646 1.037995 1.040177 1.058435 1.074912 1.077166 1.086163 1.089342 1.105611 1.110626 1.125582 1.129553 1.138693 1.150011 1.165841 1.189614 1.195351 1.201144 1.240849 1.255444 1.294750 1.343064 1.356789 1.395026 1.445392 1.475700 1.560961 1.595799 1.693546 1.715156 1.727536 1.735279 1.767044 1.817917 22.301641 22.385708 22.426321 22.487693 22.506542 22.510873 22.541477 22.571910 22.609212 22.613727 22.626631 22.636508 22.662889 22.673236 22.711508 22.717932 22.791158 41.444569 41.512472 41.517741 41.535222 41.543716 41.554986 41.579199 29.115805 29.115179 29.116919 29.116644 29.116400 29.116509 29.116558 15.956637 15.956331 15.956430 15.956709 15.956704 15.959512 15.954176 15.957329 15.954108 15.954965 15.954615 15.955664 15.954257 15.953184 15.954129 15.956853 15.953648 2.507270 2.480863 2.581599 2.647698 2.650917 2.855068 2.813511 1.489187 1.546015 1.587822 1.536752 1.582171 1.540400 1.682555 1.511496 1.642983 1.634730 1.744021 1.500910 1.676971 1.582398 1.610786 1.450229 1.638590 1.530220 1.485228 1.378094 1.418153 1.845355 1.748494 1.485076 1.572030 1.619803 1.447470 1.456353 1.428220 1.425725 1.527820 1.596448 1.651557 1.443599 1.379327 1.630540 1.608476 1.528326 1.393134 1.661595 1.501460 1.516830 1.739292 1.726696 1.618954 1.791063 1.748302 1.899809 1.904530 2.238099 1.520553 2.345349 2.421594 2.401051 1.236518 2.321675 2.292625 1.670495 2.159704 2.048559 2.211910 2.217635 1.616142 1.591059 1.560603 1.479092 2.238796 1.274745 1.283494 1.255701 1.406745 1.600634 1.221730 1.347247 1.343620 1.595072 1.440600 1.551549 1.525627 1.189330 1.457681 1.654160 1.038554 1.495226 1.532621 1.254769 1.333063 1.684621 1.424144 1.459031 1.739750 1.716489 1.365454 1.642996 1.515987 1.750803 1.562197 1.897574 1.455662 1.501010 1.447673 1.351012 1.439394 1.569998 1.640638 1.580832 1.647187 1.385224 1.759634 1.690999 1.661833 1.595317 1.664926 1.489368 1.658081 1.509762 1.740477 1.633316 1.654230 1.909968 2.205258 1.747549 1.592177 1.951762 2.110864 2.123028 2.136570 2.218212 2.015130 2.174372 2.399807 1.985722 2.199003 2.228542 2.246164 2.342396 2.455201 2.104373 2.380981 2.147814 2.606006 2.503858 2.319730 2.610953 2.156587 2.190024 2.018028 2.240520 2.443906 1.959396 2.080909 2.243997 2.423307 2.635916 2.513591 2.520291 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13241 0.85924 0.95122 0.90662 1.10037 1.14189 1.17215 0.29564 0.32596 0.37131 1.13237 0.85935 0.95398 0.89303 1.04905 1.18754 1.20697 0.26448 0.43150 0.43859 1.13255 0.85911 0.97944 0.86406 1.09449 1.08992 1.17934 0.37459 0.27460 0.33661 1.13255 0.85910 0.97933 0.86469 1.01058 1.24422 1.10912 0.33722 0.39911 0.24909 1.13251 0.85917 0.97078 0.86950 1.19108 1.11736 1.07605 0.42568 0.39117 0.23076 1.13254 0.85913 0.97738 0.85719 1.24199 1.08911 1.04390 0.40650 0.36482 0.24570 1.13231 0.85943 0.94884 0.89989 0.98312 1.29463 1.17555 0.20525 0.51524 0.42270 1.17431 0.81394 0.71439 0.70277 0.86275 0.82637 0.93171 0.03107 0.08507 0.15768 1.17426 0.81386 0.71705 0.69696 0.89287 0.86857 0.89261 0.10320 0.03192 0.15232 1.17427 0.81389 0.72311 0.66666 0.84086 0.86755 0.94461 0.04888 0.05500 0.16620 1.17440 0.81389 0.74996 0.43387 0.89139 0.78959 0.90113 -0.15165 0.16753 -0.25813 1.17471 0.81378 0.79677 0.35517 0.74699 0.81294 0.86179 0.11035 0.07893 0.03137 1.17473 0.81374 0.79822 0.36072 0.69598 0.85073 0.87084 0.12163 0.08025 0.01455 1.17465 0.81382 0.80273 0.27555 0.78338 0.75583 0.88776 0.10312 0.08564 0.06430 1.17468 0.81382 0.80720 0.25396 0.86395 0.74312 0.81347 0.13734 0.13307 0.09777 1.17432 0.81399 0.74694 0.56939 0.90100 0.81096 0.92611 0.13221 0.24139 0.26771 1.17434 0.81398 0.74703 0.58359 0.94155 0.78710 0.90086 0.14308 0.22307 0.11334 1.17418 0.81424 0.72535 0.73258 0.92097 0.94954 0.87310 0.20671 0.24238 0.15548 1.17419 0.81426 0.72773 0.72207 0.93513 0.91804 0.89002 0.21568 0.20170 0.18569 1.17447 0.81396 0.77476 0.32727 0.83924 0.80370 0.88309 -0.01882 0.17343 -0.06955 1.17442 0.81409 0.75524 0.52922 0.91163 0.76892 0.92226 -0.04205 0.22674 0.14867 1.17433 0.81413 0.74364 0.55752 0.92824 0.81743 0.88803 0.16348 0.25284 0.07410 1.17445 0.81418 0.75164 0.60857 0.84822 0.90306 0.82208 0.07187 0.14053 0.12576 1.17423 0.81440 0.72782 0.67565 0.87905 0.91044 0.92905 0.14273 0.19540 0.21782 0.51242 0.19820 0.50067 0.18724 0.50514 0.16325 0.51064 0.21071 0.50934 0.18853 0.50602 0.25013 0.50469 0.23954 0.50213 0.22225 0.50565 0.24138 0.50187 0.23470 0.50021 0.24173 0.51572 0.25792 0.51302 0.26569 0.47130 0.14523 0.51554 0.25406 0.51030 0.25318 0.48482 0.15990 0.50688 0.27403 0.50851 0.26232 0.50875 0.24532 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 O O O O O O O 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 -0.256801 -0.416851 -0.184718 -0.185021 -0.264072 -0.218259 -0.436960 -0.300052 -0.343610 -0.301030 0.488014 0.217201 0.218632 0.253211 0.161629 -0.584023 -0.427926 -0.794540 -0.784504 0.298448 -0.209152 -0.413744 -0.260357 -0.666584 0.289381 0.312093 0.331614 0.278649 0.302124 0.243844 0.255768 0.275625 0.252967 0.263424 0.258061 0.226368 0.221296 0.383474 0.230401 0.236512 0.355277 0.219094 0.229168 0.245927 0.00000 4.42113534e-01 -3.50253372e-01 -9.70502724e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1237 -0.8903 -2.4668 2.8531 -108.5198 -146.2831 -141.8176 0.9034 2.2167 8.7890 23.6870 -14.0763 -9.6107 0.9034 2.2167 8.7890 -106.6489 2.8443 14.6559 36.1851 3.5816 -50.8397 -34.7528 42.0550 -21.5179 -28.9931 -3992.2181 -3403.3963 -1371.9940 -336.6478 232.6738 -399.5170 157.3981 150.1371 122.1929 -1275.3996 -1140.4998 -784.0507 -33.7151 21.1224 -129.4483 0 -1184.9195805 9.294E-9 5.146E-5 17.6107405,-10.4653888,-7.1453516,0.6716427,1.64804,6.5344425 C01 [X(C17H20O7)] 0.4421135 -0.3502534 -0.9705027 @ -0.000037900 -0.000044678 0.000024522 0.000039631 0.000079841 -0.000063297 0.000000668 0.000020781 -0.000019300 0.000021710 0.000024282 -0.000022940 -0.000008999 -0.000040994 -0.000033339 0.000044618 0.000088240 -0.000085342 0.000033685 -0.000003409 0.000009298 0.000023026 -0.000006611 -0.000056232 -0.000005744 -0.000082624 0.000107076 0.000061835 0.000192328 -0.000169649 -0.000062598 -0.000014422 0.000045669 -0.000012336 0.000006475 0.000052960 -0.000014970 -0.000076888 0.000073471 0.000056416 0.000113618 -0.000046192 -0.000108901 -0.000258741 0.000247514 0.000052948 0.000029660 -0.000058348 0.000011071 -0.000021795 0.000019401 -0.000038243 0.000000037 -0.000037869 -0.000084654 0.000050321 -0.000027157 -0.000043393 -0.000005432 0.000012012 -0.000019600 -0.000015071 0.000012025 0.000043535 0.000010709 -0.000005675 0.000022861 -0.000026745 -0.000018894 0.000001083 0.000024718 0.000006511 -0.000001504 -0.000011204 -0.000009827 -0.000029152 -0.000010098 -0.000013915 -0.000027070 -0.000023063 0.000015270 -0.000008044 -0.000005042 0.000026497 0.000007625 0.000015010 -0.000004085 0.000033579 0.000006388 -0.000006215 -0.000003710 0.000006090 0.000002923 0.000017367 -0.000001784 0.000008431 0.000001185 -0.000003001 0.000002925 0.000031330 -0.000019170 0.000026557 0.000027073 0.000011830 -0.000001416 -0.000000113 -0.000001177 0.000003679 -0.000009459 -0.000000838 0.000002996 0.000011530 -0.000000179 0.000005221 -0.000015193 0.000000439 -0.000007439 -0.000005817 0.000014168 -0.000002213 0.000018294 0.000006744 -0.000007112 -0.000022883 -0.000007364 -0.000005059 0.000002944 -0.000003243 0.000002781 -0.000003730 -0.000018103 -0.000006225 316.1776999999998 AuxInfo=1/0/N:24,19,18,23,21,17,22,16,13,12,11,20,10,9,8,15,14,4,3,7,2,6,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.1,19.1,22.1,23.1/rA:44OOO1O1O1O1OCCCC3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s4s10;s1s5s9;s2s6s10;s11;s11;s12;s13;s7s16;s17;s20s21;s1;s23;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s2;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000297916 EM64L-G09RevD.01 21-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C17H20O7)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 316.1776999999998 0 1 AuxInfo=1/0/N:24,19,18,23,21,17,22,16,13,12,11,20,10,9,8,15,14,4,3,7,2,6,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.1,19.1,22.1,23.1/rA:44OOO1O1O1O1OCCCC3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s4s10;s1s5s9;s2s6s10;s11;s11;s12;s13;s7s16;s17;s20s21;s1;s23;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s2;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1090.inp" -scrdir="/scratch/" chk=000297916-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000297916 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 16 16 16 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 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 (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| 0.000294 0.000082 0.072780 0.026040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.780895e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2191.1274081843 280 656 280 89 89 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 44 44 44 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 0 316.1776999999998 AuxInfo=1/0/N:24,19,18,23,21,17,22,16,13,12,11,20,10,9,8,15,14,4,3,7,2,6,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.1,19.1,22.1,23.1/rA:44OOO1O1O1O1OCCCC3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s4s10;s1s5s9;s2s6s10;s11;s11;s12;s13;s7s16;s17;s20s21;s1;s23;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s2;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.879780 0.000000 3.063510 6.624818 0.000000 6.430239 3.701493 6.448399 0.000000 2.324758 4.151723 3.513395 5.448647 0.000000 4.030762 2.321426 5.444118 3.597976 4.246029 0.000000 8.250794 8.072983 6.244379 4.991786 7.159930 7.495914 0.000000 3.791969 3.789574 3.544296 2.957279 3.062514 2.943643 4.932011 0.000000 2.373602 4.256164 2.458234 4.417963 2.504211 3.041522 6.040473 1.575165 0.000000 4.194783 2.402780 4.824402 2.452542 3.062158 2.490861 5.799934 1.559945 2.604810 0.000000 4.724320 4.937063 3.618124 3.373826 3.525527 4.449318 3.708427 1.537382 2.629358 2.538090 0.000000 2.996958 5.800442 1.255152 5.408118 3.466808 4.399026 5.753378 2.582733 1.554445 3.970365 2.983690 0.000000 5.759144 2.950606 6.050797 1.254316 4.475481 3.399368 5.320601 2.563570 3.977602 1.569841 2.983506 5.146014 0.000000 1.386681 4.197495 2.770671 5.326516 1.255536 3.610261 7.080475 2.641913 1.528577 3.037653 3.451761 2.523543 4.572484 0.000000 4.110038 1.403211 5.479593 3.047010 3.633613 1.249765 7.095992 2.570729 3.037228 1.522788 3.909892 4.540383 2.476049 3.358219 0.000000 5.970502 5.874089 4.447905 3.359888 4.938411 5.227920 2.398230 2.537192 3.718719 3.521059 1.415486 3.753960 3.431146 4.776087 4.813779 0.000000 4.794312 5.456637 3.663829 4.458972 3.136250 5.369438 4.228975 2.593740 3.240806 3.228684 1.421816 3.494275 3.775428 3.481147 4.657282 2.447046 0.000000 4.289450 6.506550 2.433771 5.442776 4.886471 4.764296 5.381820 3.145434 2.609245 4.645044 3.488058 1.520880 5.530112 3.911172 5.132325 3.708916 4.359683 0.000000 6.624804 3.423875 7.018866 2.442671 4.933729 4.617488 5.841564 3.770372 5.108342 2.615565 3.820541 6.282509 1.512103 5.377470 3.501585 4.280021 4.156357 6.829724 0.000000 7.032641 7.064988 5.166863 4.433379 5.804024 6.611007 1.406765 3.846786 4.919699 4.719207 2.454218 4.739034 4.469367 5.812973 6.109529 1.412710 2.823849 4.693691 4.976099 0.000000 6.069124 6.719647 4.511507 5.306025 4.379506 6.719279 3.744816 3.879572 4.567719 4.501614 2.451716 4.534739 4.732356 4.808727 5.983561 2.814773 1.411130 5.218439 4.865472 2.433554 0.000000 7.087158 7.445609 5.205152 5.312608 5.587416 7.267768 2.477367 4.385881 5.279061 5.133311 2.849242 5.081508 5.041846 5.839413 6.620261 2.455857 2.459092 5.375529 5.249487 1.414403 1.412609 0.000000 1.497295 5.575654 4.082103 7.618780 2.770017 5.176924 9.439105 5.076990 3.779367 5.244722 5.869781 4.328317 6.800644 2.459894 5.120750 7.196059 5.651919 5.691157 7.441770 8.149832 6.830617 8.002428 0.000000 2.490473 5.054103 5.432525 7.767654 3.348347 5.054954 10.297343 5.641710 4.558198 5.400181 6.611262 5.456921 6.889862 3.254767 4.954464 7.967156 6.459800 6.749107 7.407453 9.003330 7.706620 8.901031 1.530935 0.000000 4.441811 4.097881 4.045720 2.611313 4.098644 2.798930 4.789194 1.106350 2.151931 2.141240 2.146437 2.891234 2.711266 3.497014 2.770652 2.552100 3.464451 2.902582 4.136569 3.963567 4.597073 4.812461 5.835806 6.365508 0.000000 2.446091 4.071400 3.160512 4.535687 3.231664 2.366903 6.724732 2.162437 1.107625 2.918574 3.501898 2.148159 4.256222 2.118616 2.796667 4.421182 4.289264 2.777363 5.519612 5.725486 5.621732 6.243701 3.915665 4.496687 2.295810 0.000000 4.048373 2.536406 4.886623 3.318686 2.403141 3.239108 6.216545 2.205933 2.927345 1.102456 2.806554 4.277626 2.186475 2.815971 2.138528 3.995398 2.979583 5.225930 2.611293 5.001477 4.233755 5.112121 4.840845 4.945154 3.073270 3.442022 0.000000 6.318949 5.898446 4.921629 2.992858 5.565648 4.993374 2.582198 2.742914 3.958192 3.704999 2.191302 4.023745 3.449226 5.225983 4.766497 1.095246 3.449261 3.621111 4.517068 2.161926 3.909360 3.435744 7.654105 8.358933 2.292010 4.413379 4.426281 0.000000 4.123946 5.133438 3.537702 4.932787 2.211788 5.236007 5.322079 2.812222 3.079332 3.189640 2.182981 3.534737 4.049310 2.830184 4.470684 3.438978 1.093248 4.699521 4.330241 3.917057 2.177394 3.447467 4.781415 5.549290 3.857141 4.137762 2.638877 4.358405 0.000000 4.373711 6.211214 3.250371 5.292477 5.238119 4.211494 5.985819 3.306150 2.771074 4.638285 4.027921 2.185166 5.504711 4.149133 4.818170 4.237801 5.068204 1.104477 6.916474 5.381016 6.051108 6.199772 5.836371 6.723432 2.802811 2.493202 5.365070 3.914611 5.355753 0.000000 4.831361 7.559233 2.574981 6.505489 5.618999 5.782391 5.846099 4.196946 3.525224 5.709591 4.367313 2.155364 6.604433 4.641161 6.194623 4.490268 5.070335 1.101179 7.871848 5.264786 5.763576 5.862225 6.124976 7.314438 3.995878 3.692148 6.224453 4.442544 5.399653 1.809425 0.000000 5.038918 6.575521 3.039213 4.897130 5.187100 4.995562 4.315661 2.974062 3.005599 4.502084 2.966284 2.158247 5.106406 4.392730 5.211265 2.820082 3.978309 1.106695 6.371310 3.744814 4.672639 4.590490 6.441182 7.449543 2.608563 3.335991 5.141932 2.656420 4.558765 1.784510 1.788862 0.000000 7.669793 4.196529 7.929919 2.600478 6.023465 5.344396 5.913386 4.603929 6.035863 3.558731 4.552152 7.143673 2.162926 6.426765 4.325301 4.715823 4.969848 7.534616 1.100649 5.272578 5.494806 5.647049 8.526753 8.472316 4.785428 6.396628 3.693722 4.819173 5.281033 7.585663 8.573436 6.969563 0.000000 6.525605 2.856946 7.379141 3.187855 4.835904 4.553162 6.897142 4.237364 5.359971 2.823964 4.524547 6.684543 2.156947 5.376930 3.357430 5.196236 4.730839 7.375638 1.105567 5.955313 5.551177 6.124535 7.180954 6.936376 4.696779 5.688941 2.582957 5.451453 4.658307 7.402133 8.430176 7.054965 1.811381 0.000000 6.559415 4.115293 6.681798 3.121484 4.624919 5.219453 5.427147 3.786430 5.077551 2.890650 3.455370 6.106606 2.145556 5.231321 4.078964 3.975225 3.457121 6.765474 1.107679 4.445056 3.985273 4.460159 7.301052 7.411185 4.347770 5.691072 2.601714 4.464542 3.645115 7.026650 7.743303 6.274238 1.804494 1.779355 0.000000 6.445989 7.321743 4.981692 6.247320 4.629118 7.508034 4.640041 4.762831 5.278978 5.255769 3.442803 5.228073 5.553479 5.245163 6.709366 3.910304 2.172118 6.059941 5.484768 3.425744 1.095544 2.170269 6.993901 7.878218 5.577042 6.368693 4.794477 5.004877 2.502881 6.937201 6.521784 5.611582 6.133894 6.052278 4.498423 0.000000 8.079651 8.471472 6.064605 6.251681 6.540287 8.359995 2.747546 5.483744 6.345054 6.194360 3.947139 6.053419 6.012544 6.852578 7.692526 3.452958 3.453369 6.296646 6.076703 2.188649 2.185340 1.097909 8.929136 9.859818 5.886166 7.321068 6.124828 4.341374 4.353276 7.162837 6.674671 5.487828 6.370224 6.960716 5.227416 2.506078 0.000000 5.204378 0.995873 7.205284 4.362821 4.843132 2.399221 8.901561 4.528274 4.819790 3.274575 5.793319 6.350749 3.796956 4.756485 1.972130 6.695429 6.376264 6.988105 4.314741 7.938677 7.668995 8.380898 5.841886 5.141103 4.704342 4.428322 3.486509 6.622823 6.031736 6.559821 8.019742 7.145067 4.982244 3.706368 5.074996 8.280473 9.419830 0.000000 2.053657 6.518219 4.252201 8.459332 3.755719 5.862818 10.049318 5.817183 4.377116 6.156536 6.603315 4.630619 7.724397 3.266172 5.980326 7.862253 6.426219 5.885356 8.454224 8.803245 7.553982 8.678196 1.101280 2.198498 6.481110 4.407542 5.845403 8.280258 5.614940 6.011269 6.145729 6.755817 9.530144 8.233186 8.316588 7.710547 9.581606 6.708891 0.000000 2.121307 5.907004 4.012084 7.758568 2.452831 5.761573 9.198380 5.171905 4.016656 5.346725 5.697827 4.466478 6.847443 2.570532 5.499548 7.055368 5.219544 5.938714 7.328984 7.857516 6.268960 7.527183 1.103653 2.192543 6.064924 4.428002 4.770620 7.656278 4.259853 6.266210 6.347006 6.581651 8.427020 7.094455 7.031717 6.283021 8.382753 6.316389 1.808751 0.000000 8.962643 8.877882 6.834000 5.847269 7.764241 8.412597 0.989333 5.769086 6.834768 6.599059 4.435629 6.480645 6.100947 7.777195 7.953789 3.240838 4.706267 6.171501 6.454368 1.987217 3.938624 2.539787 10.081569 10.979284 5.717157 7.584804 6.911923 3.554998 5.785301 6.851816 6.543747 5.129601 6.482451 7.507809 5.928475 4.663727 2.387536 9.738755 10.688340 9.755970 0.000000 3.443962 5.956829 6.237758 8.796034 4.162094 6.127281 11.239953 6.681835 5.597961 6.406997 7.565578 6.404421 7.867642 4.227194 5.987885 8.943929 7.282575 7.733306 8.270191 9.916702 8.455180 9.711076 2.168522 1.105899 7.444255 5.582069 5.858757 9.389569 6.307424 7.749923 8.231356 8.453226 9.337731 7.732880 8.223098 8.511262 10.624603 6.008366 2.537674 2.557714 11.881480 0.000000 2.721746 4.978737 5.774223 7.798230 4.022617 4.712088 10.628524 5.814537 4.698123 5.570622 6.969090 5.631686 7.041425 3.653330 4.852260 8.256993 7.027760 6.759583 7.697862 9.399704 8.344206 9.450548 2.183503 1.103701 6.376090 4.371069 5.306871 8.512406 6.213216 6.558440 7.334525 7.519953 8.720681 7.222464 7.844634 8.628500 10.455412 4.873428 2.552383 3.108496 11.375437 1.789617 0.000000 2.801540 4.228870 5.617957 7.101223 2.887396 4.659526 9.872563 5.227027 4.413055 4.730205 6.166746 5.530024 6.136059 3.091677 4.324488 7.541755 5.983356 6.841839 6.508210 8.563706 7.233998 8.441846 2.182162 1.102925 6.012311 4.444927 4.160635 7.960079 5.057571 6.833792 7.531430 7.404048 7.565783 5.959773 6.525919 7.405221 9.401322 4.398368 3.111246 2.516197 10.545637 1.788958 1.797141 0.000000 C17H20O7 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 0 316.1776999999998 AuxInfo=1/0/N:24,19,18,23,21,17,22,16,13,12,11,20,10,9,8,15,14,4,3,7,2,6,5,1/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,16.3,17.3,18.1,19.1,22.1,23.1/rA:44OOO1O1O1O1OCCCC3C3C3C3C3C3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8;s8;s3s9;s4s10;s1s5s9;s2s6s10;s11;s11;s12;s13;s7s16;s17;s20s21;s1;s23;s8;s9;s10;s16;s17;s18;s18;s18;s19;s19;s19;s21;s22;s2;s23;s23;s7;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3047855 0.1910468 0.1492166 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= 87300 LenC2= 14983 LenP2D= 47007. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 280 RedAO= T EigKep= 6.87D-04 NBF= 280 NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280 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= 269 269 270 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1184.34373915247 -1184.50870154609 -0.164962393627 -1184.65192131944 -0.143219773351 -1183.71824023519 0.933681084253 -1184.85043838564 -1.132198150452 -1184.91676496580 -0.066326580154 -1184.91937818350 -0.002613217700 -1184.91955034778 -0.000172164279 -1184.91959350680 -0.000043159022 -1184.91960284242 -0.000009335622 -1184.91953794119 0.000064901225 -1184.91954011259 -0.000002171400 -1184.91953822834 0.000001884255 -1184.91954062822 -0.000002399880 -1184.91954069902 -0.000000070803 -1184.91954070104 -0.000000002018 -1184.91954070129 -0.000000000249 -1184.91954070148 -0.000000000195 -1184.91954070143 0.000000000056 -1184.91954070 19 1.179420645157e+03 -7.154131912512e+03 2.598664318469e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 257662 IEndB= 257662 NGot= 402653184 MDV= 402490843 LenX= 402490843 LenY= 402412002 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. Using compressed storage, NAtomX= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652460 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 780000000 NMat= 135 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.70D-14 1.00D-09 XBig12= 3.54D+02 9.07D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.70D-14 1.00D-09 XBig12= 2.09D+02 2.72D+00. 132 vectors produced by pass 2 Test12= 1.70D-14 1.00D-09 XBig12= 4.60D-01 4.44D-02. 132 vectors produced by pass 3 Test12= 1.70D-14 1.00D-09 XBig12= 2.73D-04 8.94D-04. 99 vectors produced by pass 4 Test12= 1.70D-14 1.00D-09 XBig12= 3.37D-08 9.96D-06. 8 vectors produced by pass 5 Test12= 1.70D-14 1.00D-09 XBig12= 2.68D-12 2.14D-07. 3 vectors produced by pass 6 Test12= 1.70D-14 1.00D-09 XBig12= 1.45D-15 1.94D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 638 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 200.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 244.811 -8.766 173.647 0.016 4.584 183.597 402.408 -4.995 280.716 14.533 28.164 405.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8526.600S 2018-04-21T06:10:39.000+02:00 -18.82754 -18.80923 -18.79489 -18.78600 -18.77360 -18.76886 -18.76231 -10.05603 -10.03727 -10.01069 -10.00141 -9.97124 -9.95858 -9.94161 -9.94001 -9.93469 -9.92229 -9.91247 -9.91115 -9.90675 -9.90496 -9.90102 -9.89758 -9.89643 -1.03428 -1.01429 -0.97244 -0.97162 -0.95998 -0.95482 -0.93632 -0.79161 -0.76320 -0.72784 -0.70458 -0.68902 -0.67927 -0.67390 -0.66369 -0.62163 -0.58905 -0.57032 -0.55110 -0.54654 -0.51976 -0.50695 -0.48466 -0.48029 -0.46210 -0.44999 -0.44804 -0.44023 -0.43560 -0.42826 -0.42445 -0.41948 -0.41004 -0.40345 -0.39703 -0.39435 -0.38824 -0.38703 -0.38359 -0.37188 -0.36504 -0.36220 -0.36056 -0.35574 -0.35515 -0.34853 -0.34146 -0.34059 -0.33380 -0.32733 -0.32291 -0.31793 -0.31315 -0.30522 -0.29653 -0.29595 -0.29239 -0.28919 -0.26110 -0.25349 -0.23405 -0.22968 -0.21788 -0.20719 -0.19948 -0.09134 -0.07083 -0.06358 -0.05174 -0.04235 -0.03095 0.02327 0.03056 0.05030 0.06736 0.07941 0.08796 0.09418 0.09446 0.10003 0.10847 0.11254 0.11705 0.12605 0.12692 0.13232 0.13873 0.14113 0.14383 0.14941 0.15389 0.15655 0.16188 0.16474 0.16837 0.16873 0.18183 0.18576 0.18958 0.19171 0.19857 0.20149 0.20405 0.21343 0.21973 0.22126 0.23074 0.23746 0.24301 0.25206 0.25517 0.26144 0.26517 0.26878 0.27433 0.27854 0.28113 0.29316 0.29961 0.30337 0.30587 0.31148 0.32080 0.32494 0.33826 0.34951 0.35045 0.36266 0.36532 0.36763 0.37499 0.38066 0.38858 0.39321 0.39729 0.40636 0.40814 0.41607 0.42403 0.42544 0.43015 0.43852 0.44702 0.44798 0.46639 0.46801 0.48123 0.48505 0.49478 0.50476 0.51064 0.51644 0.51987 0.53124 0.53734 0.54312 0.55725 0.55936 0.57523 0.58400 0.60396 0.60514 0.61562 0.63815 0.63980 0.64946 0.67397 0.68330 0.69747 0.70749 0.71181 0.72677 0.73213 0.73348 0.76520 0.78507 0.79744 0.80616 0.81839 0.82278 0.83469 0.84524 0.85669 0.85705 0.86820 0.87795 0.90271 0.90694 0.91014 0.92581 0.93070 0.94219 0.94719 0.95918 0.97128 0.98050 0.99230 1.00111 1.02365 1.03799 1.04018 1.05843 1.07490 1.07717 1.08617 1.08934 1.10561 1.11063 1.12559 1.12954 1.13869 1.15004 1.16584 1.18961 1.19536 1.20115 1.24086 1.25546 1.29475 1.34308 1.35682 1.39503 1.44542 1.47572 1.56098 1.59580 1.69355 1.71516 1.72754 1.73528 1.76704 1.81791 22.30164 22.38571 22.42632 22.48770 22.50655 22.51087 22.54148 22.57191 22.60921 22.61372 22.62663 22.63651 22.66290 22.67324 22.71152 22.71794 22.79116 41.44456 41.51248 41.51774 41.53522 41.54372 41.55498 41.57921 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 O O O O O O O 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 -0.256855 -0.416831 -0.184705 -0.184964 -0.264133 -0.218170 -0.436977 -0.300025 -0.343682 -0.300398 0.488327 0.217172 0.218406 0.253320 0.161302 -0.584287 -0.427980 -0.794511 -0.784510 0.298568 -0.209199 -0.413777 -0.260254 -0.666599 0.289375 0.312084 0.331405 0.278682 0.302090 0.243842 0.255765 0.275627 0.252988 0.263430 0.258068 0.226380 0.221264 0.383473 0.230364 0.236488 0.355272 0.219096 0.229158 0.245914 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 23 24 O O O O O O O C C C C C C C C C C C C C C C C C -0.256855 -0.033358 -0.184705 -0.184964 -0.264133 -0.218170 -0.081704 -0.010649 -0.031599 0.031006 0.488327 0.217172 0.218406 0.253320 0.161302 -0.305605 -0.125891 -0.019277 -0.010025 0.298568 0.017180 -0.192513 0.206597 0.027568 0.00000 -3.73817031e-01 4.25955951e-01 -9.68962447e-01 2.44811008e+02 -8.76586673e+00 1.73646971e+02 1.58130201e-02 4.58387897e+00 1.83596753e+02 -9.9055 -6.8142 0.0001 0.0004 0.0008 4.3192 15.7090 25.9974 31.8279 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5198 25.9207 31.7754 38.4192 43.2460 54.4236 58.2259 63.5142 68.6996 88.4556 98.4428 118.8001 124.6564 134.7205 153.6312 172.1465 176.3402 191.9439 210.8366 216.2734 223.3367 226.7833 242.6029 261.5696 314.1546 337.6796 345.6300 356.0407 397.1218 407.5707 442.2133 471.2355 492.2865 498.9068 515.2784 538.3568 550.3691 561.0797 579.9755 595.3572 622.9840 625.7365 673.1327 677.1984 706.6285 714.1020 741.9863 788.3828 804.2499 815.9970 835.9004 862.2982 886.0505 895.7378 901.0847 911.2126 914.5381 958.9599 968.1952 984.2509 986.7203 1000.7666 1008.7896 1020.7712 1034.2753 1067.9757 1088.3197 1095.8609 1104.2518 1134.3181 1147.2889 1157.6051 1159.0168 1172.8214 1177.6429 1190.5514 1212.2885 1227.7715 1239.8494 1263.2409 1277.2838 1286.5059 1289.4957 1323.1052 1340.8928 1346.3899 1361.0128 1366.7195 1369.9624 1389.7742 1394.9922 1443.8084 1447.2464 1449.2391 1455.3509 1458.4400 1464.1190 1469.6303 1478.1527 1485.0935 1591.2393 1621.1852 1626.7970 1634.1849 1637.6704 1663.5296 2980.4925 2985.1034 2992.8262 3004.4870 3017.4115 3035.0824 3063.1712 3066.3957 3073.0292 3088.2391 3095.1912 3115.1105 3120.4815 3122.5580 3126.8816 3145.4752 3149.6483 3169.9647 3512.7324 3581.5398 5.0666 5.0785 4.8346 4.1544 4.1426 4.1133 6.3112 4.7456 4.0359 5.5912 3.6759 5.0450 1.8250 2.8770 4.4539 2.1186 1.3289 5.0316 4.1176 2.4583 5.3279 4.2312 2.5370 4.6951 2.8586 3.9092 4.7628 1.1245 3.9527 3.9366 3.5047 3.3115 3.5267 4.0479 6.4620 4.0653 3.9299 3.7174 4.0205 2.3373 2.7774 3.2291 4.0239 3.4475 2.7086 3.8664 3.6962 1.5452 1.4218 4.1799 3.1575 3.4260 2.4128 1.4465 2.2266 4.1089 2.7611 2.1202 1.8902 1.4982 3.9594 2.1463 2.4707 2.2764 2.3817 3.4235 1.7528 2.1279 3.2844 1.9976 1.4944 1.7060 1.9119 2.3230 1.4435 1.4463 1.5549 1.4669 1.5976 2.3174 1.1240 1.5932 1.8904 1.3791 1.3712 1.4204 1.4347 1.2465 1.2425 1.2369 4.3626 1.0624 1.0676 1.0602 1.0657 1.0970 1.0456 2.5369 2.4732 1.0518 6.2123 8.2608 6.2513 7.6429 8.4738 9.0464 1.0373 1.0372 1.0360 1.0807 1.0832 1.0597 1.0845 1.0949 1.0956 1.0972 1.1027 1.0887 1.1007 1.1069 1.1011 1.0926 1.0919 1.0967 1.0641 1.0660 0.0007 0.0020 0.0029 0.0036 0.0046 0.0072 0.0126 0.0113 0.0112 0.0258 0.0210 0.0420 0.0167 0.0308 0.0619 0.0370 0.0243 0.1092 0.1078 0.0677 0.1566 0.1282 0.0880 0.1893 0.1662 0.2626 0.3352 0.0840 0.3673 0.3853 0.4038 0.4333 0.5036 0.5936 1.0109 0.6942 0.7014 0.6895 0.7968 0.4881 0.6351 0.7449 1.0742 0.9315 0.7969 1.1617 1.1989 0.5659 0.5418 1.6398 1.2999 1.5009 1.1161 0.6838 1.0652 2.0101 1.3606 1.1487 1.0440 0.8552 2.2713 1.2665 1.4814 1.3975 1.5011 2.3006 1.2232 1.5056 2.3596 1.5143 1.1590 1.3470 1.5132 1.8826 1.1795 1.2078 1.3464 1.3028 1.4469 2.1788 1.0804 1.5536 1.8521 1.4225 1.4526 1.5171 1.5658 1.3719 1.3739 1.4075 5.0019 1.3048 1.3175 1.3120 1.3300 1.3748 1.3206 3.2282 3.1838 1.3668 9.2677 12.7920 9.7473 12.0256 13.3900 14.7499 5.4293 5.4455 5.4671 5.7477 5.8108 5.7512 5.9957 6.0659 6.0957 6.1655 6.2240 6.2247 6.3146 6.3589 6.3429 6.3695 6.3822 6.4930 7.7360 8.0565 0.2620 1.0889 2.0281 1.2262 1.8025 0.9576 7.5218 1.1702 3.7207 3.2069 1.4816 2.2144 0.4144 0.9406 2.6097 1.3369 0.9842 4.5432 1.3714 1.7635 1.1685 2.7385 0.2260 0.8101 14.4990 0.7150 10.5330 131.8512 10.4189 10.0694 1.9783 10.9516 20.3456 26.1344 0.8224 18.9301 4.8074 13.1092 1.6030 58.3447 40.7820 31.9743 3.5459 22.8185 32.1550 11.8950 19.2975 34.8944 11.8190 6.3919 3.7738 4.8700 25.7565 4.7678 6.2942 3.9342 0.7265 19.7369 19.1592 1.2662 2.6559 50.9893 72.0668 53.6268 129.9177 179.8651 38.3162 19.5831 95.2749 207.2813 46.4995 5.4828 69.1762 83.6373 45.6091 81.3290 266.2120 6.5663 35.3571 59.3738 2.8994 91.7579 13.8581 23.3010 39.9584 3.1979 6.5210 75.1077 58.5682 20.2975 8.4812 13.0697 21.5251 13.7337 12.1703 12.9272 13.6430 10.7506 61.4179 11.8636 53.2634 72.8877 51.4311 143.0743 84.5571 238.0463 0.4288 3.0589 19.3531 8.1864 4.4128 24.2923 6.1516 3.3743 5.3443 36.2726 2.4239 17.2484 9.1809 30.2680 12.2161 15.7522 0.2869 18.8250 31.8445 37.9621 8 8 8 8 8 8 8 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 -0.05 0.10 0.03 -0.04 -0.09 -0.04 -0.10 -0.05 -0.03 -0.04 0.00 0.01 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