Gaussian 09 GINC-KIMIK2035 CBGUSER 000226343 EM64L-G09RevD.01 12-Jan-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 288.1675999999998 0 1 AuxInfo=1/0/N:21,22,15,16,19,20,11,12,7,8,17,18,13,14,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s1s11;s2s12;s7;s8;s3s13;s4s14;s15s17;s16s18;s1;s2;s11;s12;s15;s16;s19;s20;s3;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29434.inp" -scrdir="/scratch/" chk=000226343.chk nprocshared=4 mem=7500MB #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 000226343 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 16 16 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 11 11 12 12 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 13 21 14 22 17 29 18 30 9 10 9 11 15 10 12 16 10 13 23 14 24 17 18 19 25 20 26 19 20 27 28 31 32 33 34 35 36 1.3623 1.4262 1.3623 1.4261 1.3622 0.9726 1.3622 0.9731 1.2369 1.2225 1.4543 1.3948 1.3949 1.4804 1.3819 1.3821 1.5096 1.3948 1.0875 1.3949 1.0814 1.3949 1.3948 1.3947 1.0862 1.3948 1.086 1.395 1.3949 1.0867 1.0868 1.0945 1.0946 1.0935 1.0951 1.0954 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 14 17 18 9 9 11 10 10 12 5 5 7 6 6 8 7 7 13 8 8 14 1 1 11 2 2 12 7 7 19 8 8 20 3 3 13 4 4 14 15 15 17 16 16 18 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 4 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 21 21 21 21 21 21 22 22 22 22 22 22 21 22 29 30 11 15 15 12 16 16 7 10 10 8 9 9 13 23 23 14 24 24 11 17 17 12 18 18 19 25 25 20 26 26 13 19 19 14 20 20 17 27 27 18 28 28 31 32 33 32 33 33 34 35 36 35 36 36 117.0276 117.0267 109.0046 108.3026 120.0187 119.9852 119.9961 119.08 119.0483 121.8717 124.1435 114.5486 121.301 123.131 116.447 120.422 120.0016 120.5172 119.4809 119.0653 118.9471 121.9872 119.46 120.5377 120.0023 119.4591 120.5442 119.9966 120.0079 121.6367 118.354 119.0656 121.9428 118.9915 120.5614 119.4418 119.9968 120.558 119.4351 120.0069 119.9953 119.2572 120.7474 119.9939 119.652 120.3541 110.628 110.5018 108.2594 110.0823 108.6525 108.6534 107.053 111.6855 111.7029 106.7579 106.748 112.4854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 21 13 13 13 22 22 14 14 14 29 29 30 30 11 11 15 15 9 9 15 15 9 9 11 11 12 12 16 16 10 10 16 16 10 10 12 12 5 5 7 7 7 7 23 23 8 8 24 24 1 1 11 11 2 2 12 12 7 7 25 25 8 8 26 26 3 3 13 13 4 4 14 14 1 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 13 13 21 21 21 14 14 22 22 22 17 17 18 18 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 11 17 31 32 33 12 18 34 35 36 13 19 14 20 5 10 5 10 13 23 13 23 19 25 19 25 6 9 6 9 14 24 14 24 20 26 20 26 6 8 6 8 1 17 1 17 2 18 2 18 3 19 3 19 4 20 4 20 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 28 90.0115 -90.0046 60.8464 -61.3253 179.7968 0.0129 179.9991 -179.9188 63.5595 -63.3997 179.939 -0.0872 0.0137 179.9844 30.9927 -150.0112 -148.9959 30.0003 179.9971 0.2049 -0.0144 -179.8065 179.9966 0.4419 0.008 -179.5467 -179.947 -0.0053 0.0582 179.9998 -179.9996 0.2315 -0.0049 -179.7738 179.994 0.0099 -0.0007 -179.9848 89.9992 -89.9463 -89.0875 90.9671 179.9983 0.0144 -0.2074 179.8087 179.9914 0.0052 -0.2471 179.7667 -0.0181 -179.9917 179.9656 -0.008 -0.0155 -179.986 179.9706 0.0001 -0.0016 -179.9015 179.5676 -0.3323 0.006 -179.9877 179.9906 -0.0031 -179.9723 -0.074 0.0016 179.9 -179.9766 0.0171 -0.0057 179.9879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 216 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 11080 LenP2D= 35344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 3.73D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00406 0.00687 0.01077 0.01350 0.01423 0.01919 0.01962 0.02117 0.02124 0.02154 0.02158 0.02160 0.02160 0.02162 0.02162 0.02169 0.02179 0.02186 0.02191 0.02200 0.02217 0.02229 0.02234 0.02275 0.02305 0.02436 0.03609 0.04465 0.10124 0.10211 0.10711 0.10827 0.14639 0.15565 0.15879 0.15984 0.15996 0.15999 0.16001 0.16005 0.16027 0.16043 0.16089 0.16219 0.16266 0.16385 0.21490 0.22414 0.22966 0.23631 0.23654 0.24154 0.24562 0.24696 0.24780 0.24857 0.25000 0.25081 0.25115 0.26049 0.28725 0.30182 0.31990 0.33238 0.34081 0.34185 0.34248 0.34275 0.34443 0.34746 0.35029 0.35126 0.35192 0.35266 0.35277 0.36146 0.37259 0.39333 0.40567 0.41261 0.41866 0.42351 0.43100 0.44991 0.45198 0.46330 0.46478 0.46536 0.47481 0.48125 0.48902 0.49868 0.51164 0.52305 0.52586 0.52849 0.53401 0.55532 0.55920 0.84468 0.92804 RFO step: Lambda=-1.67982964D-08. 1 2 3 0.00089704 0.00000136 0.00000000 0.00000130 0.00000000 0.00000000 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 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 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 2.64697 2.79552 2.66348 2.77198 2.64891 1.87073 2.62363 1.88218 2.40582 2.40722 2.81039 2.68829 2.68924 2.80504 2.70007 2.69185 2.92555 2.65499 2.06786 2.64466 2.06283 2.70454 2.69942 2.65540 2.06290 2.65541 2.06794 2.67506 2.66458 2.07533 2.06643 2.08124 2.09206 2.07913 2.07768 2.08984 2.09046 2.07010 2.05093 1.93275 1.89304 2.05447 2.15112 2.07707 2.14365 2.05503 2.08430 2.12868 2.07241 2.08136 2.13288 2.05764 2.09215 2.12653 2.08343 2.07320 2.08252 2.08541 2.11461 2.04196 2.17065 2.06739 2.20973 1.96424 2.10918 2.08952 2.10113 2.09227 2.11216 2.06172 2.10931 2.05978 2.12796 2.09530 2.08946 2.09966 2.09406 2.11014 2.09134 2.08143 2.08413 2.12658 2.07247 1.94206 1.92512 1.82451 1.92130 1.93239 1.91649 1.84024 1.93289 1.93318 1.92131 1.91907 1.91603 2.36187 -0.86692 1.11562 -1.02195 -3.08109 0.03014 -3.10192 3.11118 1.03341 -1.09673 -3.07745 0.04558 0.00812 -3.12977 -0.02696 3.07293 3.07961 -0.10369 3.11874 -0.02991 0.01063 -3.13801 -3.11690 0.04966 -0.01076 -3.12739 -3.10675 -0.00046 0.05649 -3.12040 -3.12087 0.05863 -0.00128 -3.10496 3.11789 -0.02408 -0.00282 3.13840 2.31507 -0.79272 -0.78616 2.38923 3.06893 0.00918 -0.06565 -3.12540 -3.12717 0.00417 -0.02413 3.10721 0.04119 -3.08220 3.09441 -0.02898 -0.00827 3.12964 -3.14095 -0.00305 -0.00910 -3.12514 3.10766 -0.00839 0.00396 -3.14110 -3.13724 0.00088 -3.09333 0.02286 0.02934 -3.13766 3.13683 -0.00141 -0.00106 -3.13929 0.00000 -0.00001 -0.00001 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00002 -0.00004 -0.00008 -0.00003 0.00000 0.00001 -0.00001 0.00008 0.00001 -0.00003 -0.00003 0.00004 0.00006 -0.00001 0.00002 -0.00007 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00004 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00004 -0.00001 -0.00003 0.00002 0.00001 -0.00004 0.00006 -0.00002 0.00001 0.00003 -0.00005 0.00003 -0.00003 0.00000 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00002 0.00005 -0.00003 0.00000 0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00003 -0.00004 0.00004 0.00002 0.00002 0.00004 0.00003 -0.00002 -0.00001 -0.00005 0.00062 0.00066 0.00091 0.00095 0.00093 -0.00001 0.00004 -0.00003 -0.00003 -0.00001 0.00005 0.00003 -0.00006 -0.00008 0.00005 0.00014 0.00011 0.00020 0.00006 0.00008 0.00001 0.00002 -0.00010 -0.00011 -0.00004 -0.00006 0.00003 0.00008 0.00004 0.00009 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00001 0.00038 0.00033 0.00029 0.00024 0.00011 0.00006 0.00010 0.00005 0.00006 0.00001 0.00003 -0.00002 -0.00017 -0.00015 -0.00012 -0.00010 -0.00005 -0.00003 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00001 0.00001 0.00001 0.00009 0.00011 0.00007 0.00008 0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00003 -0.00001 -0.00004 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00005 0.00002 -0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00004 0.00003 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00008 0.00000 -0.00008 0.00001 0.00001 0.00002 -0.00001 0.00003 0.00000 -0.00001 -0.00003 0.00029 0.00041 0.00129 0.00135 0.00130 0.00004 -0.00009 0.00003 0.00002 0.00005 -0.00009 0.00002 0.00006 0.00014 0.00015 0.00011 0.00014 0.00010 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00003 -0.00006 -0.00004 0.00003 -0.00003 0.00004 -0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00028 -0.00029 -0.00024 -0.00025 0.00013 0.00001 0.00012 0.00000 -0.00014 -0.00001 -0.00008 0.00005 -0.00001 -0.00012 0.00011 0.00000 0.00017 0.00009 0.00005 -0.00002 0.00003 0.00001 0.00003 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00014 -0.00012 -0.00002 0.00001 -0.00005 -0.00003 0.00002 0.00005 -0.00004 -0.00001 -0.00006 -0.00012 -0.00003 0.00000 0.00003 0.00000 0.00007 0.00001 -0.00003 -0.00004 0.00005 0.00004 -0.00002 0.00002 -0.00008 0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00010 0.00007 0.00001 0.00001 0.00003 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00004 0.00001 0.00003 -0.00002 0.00009 -0.00006 0.00002 0.00003 -0.00005 0.00004 0.00000 -0.00004 -0.00006 0.00008 0.00000 0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00004 0.00002 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00002 0.00011 -0.00003 -0.00013 0.00005 0.00003 0.00004 0.00003 0.00006 -0.00003 -0.00002 -0.00008 0.00090 0.00107 0.00220 0.00230 0.00223 0.00003 -0.00005 0.00000 -0.00001 0.00004 -0.00004 0.00005 0.00000 0.00006 0.00020 0.00025 0.00025 0.00030 0.00005 0.00007 0.00001 0.00003 -0.00011 -0.00012 -0.00006 -0.00007 -0.00001 0.00005 -0.00001 0.00005 0.00002 -0.00002 0.00002 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00010 0.00004 0.00005 -0.00001 0.00024 0.00008 0.00021 0.00005 -0.00008 0.00000 -0.00004 0.00004 -0.00018 -0.00027 -0.00001 -0.00011 0.00012 0.00006 0.00005 -0.00001 0.00003 0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00001 0.00005 0.00009 -0.00006 -0.00004 0.00001 0.00003 2.64693 2.79551 2.66342 2.77186 2.64888 1.87073 2.62365 1.88217 2.40588 2.40723 2.81035 2.68825 2.68929 2.80508 2.70006 2.69187 2.92547 2.65501 2.06786 2.64467 2.06283 2.70455 2.69942 2.65537 2.06290 2.65541 2.06793 2.67509 2.66457 2.07533 2.06644 2.08123 2.09206 2.07913 2.07768 2.08986 2.09048 2.07020 2.05099 1.93276 1.89305 2.05450 2.15111 2.07706 2.14368 2.05502 2.08429 2.12864 2.07242 2.08139 2.13285 2.05772 2.09209 2.12655 2.08347 2.07315 2.08256 2.08541 2.11457 2.04190 2.17073 2.06739 2.20973 1.96427 2.10914 2.08952 2.10111 2.09228 2.11215 2.06173 2.10930 2.05979 2.12796 2.09528 2.08948 2.09962 2.09408 2.11015 2.09136 2.08141 2.08414 2.12659 2.07245 1.94203 1.92523 1.82448 1.92118 1.93245 1.91652 1.84028 1.93291 1.93325 1.92128 1.91906 1.91595 2.36277 -0.86584 1.11781 -1.01964 -3.07885 0.03017 -3.10197 3.11119 1.03340 -1.09669 -3.07749 0.04563 0.00812 -3.12971 -0.02675 3.07318 3.07986 -0.10339 3.11879 -0.02983 0.01064 -3.13798 -3.11701 0.04954 -0.01083 -3.12746 -3.10677 -0.00041 0.05648 -3.12035 -3.12085 0.05861 -0.00126 -3.10498 3.11786 -0.02409 -0.00284 3.13840 2.31517 -0.79268 -0.78611 2.38922 3.06917 0.00926 -0.06544 -3.12535 -3.12725 0.00417 -0.02418 3.10724 0.04101 -3.08248 3.09440 -0.02908 -0.00815 3.12969 -3.14090 -0.00306 -0.00906 -3.12514 3.10770 -0.00838 0.00397 -3.14111 -3.13725 0.00085 -3.09337 0.02285 0.02939 -3.13757 3.13677 -0.00144 -0.00105 -3.13927 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.006526 0.000897 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.879099e-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 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 11 11 12 12 13 14 15 15 16 16 17 18 19 20 21 21 21 22 22 22 13 21 14 22 17 29 18 30 9 10 9 11 15 10 12 16 10 13 23 14 24 17 18 19 25 20 26 19 20 27 28 31 32 33 34 35 36 1.4007 1.4793 1.4095 1.4669 1.4017 0.9899 1.3884 0.996 1.2731 1.2738 1.4872 1.4226 1.4231 1.4844 1.4288 1.4245 1.5481 1.405 1.0943 1.3995 1.0916 1.4312 1.4285 1.4052 1.0916 1.4052 1.0943 1.4156 1.41 1.0982 1.0935 1.1013 1.1071 1.1002 1.0995 1.1059 1.1062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 14 17 18 9 9 11 10 10 12 5 5 7 6 6 8 7 7 13 8 8 14 1 1 11 2 2 12 7 7 19 8 8 20 3 3 13 4 4 14 15 15 17 16 16 18 1 1 1 31 31 32 2 2 2 34 34 35 1 2 3 4 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 21 21 21 21 21 21 22 22 22 22 22 22 21 22 29 30 11 15 15 12 16 16 7 10 10 8 9 9 13 23 23 14 24 24 11 17 17 12 18 18 19 25 25 20 26 26 13 19 19 14 20 20 17 27 27 18 28 28 31 32 33 32 33 33 34 35 36 35 36 36 118.608 117.5094 110.7384 108.4633 117.7125 123.2504 119.0074 122.8219 117.7448 119.4218 121.9644 118.7403 119.2531 122.2049 117.8938 119.8716 121.8413 119.3719 118.7856 119.3199 119.4854 121.1582 116.9957 124.3691 118.453 126.6082 112.5425 120.8471 119.7205 120.386 119.878 121.0179 118.1278 120.8543 118.0165 121.923 120.0519 119.7175 120.3016 119.9806 120.9018 119.8249 119.2573 119.4121 121.844 118.7436 111.2716 110.3014 104.5366 110.0825 110.7178 109.8067 105.4377 110.7463 110.7633 110.083 109.9548 109.7805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 21 13 13 13 22 22 14 14 14 29 29 30 30 11 11 15 15 9 9 15 15 9 9 11 11 12 12 16 16 10 10 16 16 10 10 12 12 5 5 7 7 7 7 23 23 8 8 24 24 1 1 11 11 2 2 12 12 7 7 25 25 8 8 26 26 3 3 13 13 4 4 14 1 1 1 1 1 2 2 2 2 2 3 3 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 13 13 21 21 21 14 14 22 22 22 17 17 18 18 9 9 9 9 11 11 11 11 15 15 15 15 10 10 10 10 12 12 12 12 16 16 16 16 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 11 17 31 32 33 12 18 34 35 36 13 19 14 20 5 10 5 10 13 23 13 23 19 25 19 25 6 9 6 9 14 24 14 24 20 26 20 26 6 8 6 8 1 17 1 17 2 18 2 18 3 19 3 19 4 20 4 20 17 27 17 27 18 28 18 28 15 27 15 27 16 28 16 135.325 -49.6706 63.92 -58.5531 -176.5332 1.7269 -177.727 178.2578 59.2099 -62.8382 -176.3248 2.6117 0.4654 -179.3226 -1.5444 176.0657 176.4488 -5.9411 178.6904 -1.7136 0.6093 -179.7947 -178.5854 2.8451 -0.6168 -179.1863 -178.0038 -0.0264 3.2368 -178.7858 -178.8127 3.3593 -0.0732 -177.9013 178.6418 -1.3798 -0.1613 179.8171 132.644 -45.4197 -45.0437 136.8927 175.8367 0.526 -3.7616 -179.0724 -179.1734 0.2391 -1.3827 178.0298 2.3599 -176.5973 177.2969 -1.6603 -0.4738 179.3149 -179.9632 -0.1745 -0.5212 -179.0575 178.0557 -0.4806 0.2271 -179.9716 -179.7508 0.0506 -177.2345 1.31 1.6808 -179.7747 179.7269 -0.0807 -0.0606 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 288.1675999999998 AuxInfo=1/0/N:21,22,15,16,19,20,11,12,7,8,17,18,13,14,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s1s11;s2s12;s7;s8;s3s13;s4s14;s15s17;s16s18;s1;s2;s11;s12;s15;s16;s19;s20;s3;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.131888 0.000000 2.779760 8.214256 0.000000 9.446971 2.779670 9.995370 0.000000 5.166988 5.399475 6.384977 6.951181 0.000000 6.909176 5.961852 6.970181 6.354890 3.009666 0.000000 3.655374 5.542112 4.151914 7.156843 2.379933 3.254587 0.000000 6.723402 3.635727 7.176560 4.125692 3.253159 2.379988 3.509412 0.000000 4.848992 5.099853 5.606165 6.505033 1.236926 2.327447 1.454257 2.594944 0.000000 6.144418 4.849071 6.516891 5.606108 2.315243 1.222464 2.583556 1.480423 1.509576 0.000000 2.381251 5.728770 3.663981 7.767521 2.913488 4.587813 1.394836 4.519846 2.467799 3.800393 0.000000 6.219327 2.381336 7.030221 3.663866 3.411872 3.596239 3.617567 1.381916 2.917988 2.467793 4.242915 0.000000 1.362315 6.576678 2.394532 8.648303 4.286446 5.650608 2.415902 5.630385 3.746705 4.957574 1.394784 5.320396 0.000000 7.182410 1.362340 7.988821 2.394349 4.737778 4.769137 4.928173 2.393370 4.312374 3.746802 5.433994 1.394869 6.395697 0.000000 4.151920 6.248957 3.655124 7.521334 3.567342 3.319479 1.394930 3.934161 2.467463 3.007076 2.415961 4.298659 2.789645 5.515979 0.000000 8.018608 4.151989 8.221034 3.655048 4.480156 2.825663 4.740360 1.382083 3.847379 2.467534 5.839152 2.415946 6.882450 2.789689 4.911379 0.000000 2.394342 7.182439 1.362208 8.952291 5.043388 5.688257 2.789750 5.904505 4.244007 5.190913 2.415991 5.805048 1.394930 6.858889 2.415902 7.001360 0.000000 8.417080 2.394292 8.949748 1.362216 5.662460 5.017474 5.880250 2.763520 5.174936 4.243943 6.583017 2.415847 7.532111 1.394758 6.262549 2.415855 7.834231 0.000000 3.664043 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13216 0.85959 0.93122 0.89004 1.23064 0.96042 1.29738 0.40464 0.11500 0.44370 1.13215 0.85957 0.93111 0.88250 1.14992 1.07363 1.26274 0.31645 0.24999 0.41976 1.13224 0.85947 0.94877 0.88292 1.16230 1.23888 1.08005 0.38010 0.43521 0.26434 1.13225 0.85947 0.94895 0.88571 1.17119 1.03304 1.27684 0.39377 0.21012 0.48694 1.13251 0.85913 0.97687 0.86898 1.30597 0.99605 1.07479 0.41737 0.34948 0.19376 1.13247 0.85918 0.97372 0.86025 1.28265 1.08476 1.02620 0.42297 0.19586 0.35217 1.17425 0.81387 0.75574 0.37608 0.88181 0.87565 0.90474 -0.02434 -0.04551 -0.18295 1.17425 0.81374 0.75285 0.42392 0.89872 0.92299 0.83755 -0.06310 -0.30624 0.14300 1.17449 0.81355 0.79220 0.37093 0.92682 0.71447 0.88000 0.10858 0.21756 0.06107 1.17451 0.81358 0.79312 0.36292 0.91024 0.88152 0.72499 0.12701 0.05106 0.17124 1.17433 0.81391 0.75154 0.55814 0.86048 0.86776 0.91077 0.16345 0.22645 0.21898 1.17422 0.81381 0.74506 0.57775 0.91112 0.93599 0.82726 0.17590 0.07706 0.24041 1.17429 0.81390 0.76490 0.29469 0.86297 0.83326 0.89608 0.05085 0.05536 -0.00220 1.17426 0.81391 0.76663 0.25733 0.94821 0.77808 0.87940 0.00900 0.02011 0.15533 1.17435 0.81395 0.75317 0.56589 0.88310 0.86956 0.87805 0.13560 0.20478 0.11255 1.17432 0.81398 0.75120 0.55003 0.88672 0.96370 0.79042 0.09302 0.19173 0.19237 1.17436 0.81384 0.77770 0.29295 0.79985 0.88909 0.88478 0.07630 0.09127 0.02868 1.17433 0.81390 0.77583 0.28031 0.82257 0.91843 0.84125 0.07828 -0.01499 0.16590 1.17427 0.81406 0.74461 0.53628 0.89272 0.86232 0.90575 0.13541 0.13251 0.19797 1.17430 0.81406 0.74895 0.53942 0.92529 0.90154 0.82200 0.16200 0.00392 0.23031 1.17431 0.81433 0.74910 0.67146 0.96076 0.73546 0.96296 0.19405 0.07462 0.19263 1.17428 0.81428 0.74846 0.68642 0.78820 0.95618 0.92168 0.09578 0.22429 0.15492 0.51155 0.19718 0.52040 0.21382 0.51645 0.21098 0.51382 0.20209 0.51721 0.25258 0.51365 0.22299 0.49170 0.14465 0.48502 0.13568 0.51795 0.25210 0.51977 0.27502 0.51642 0.24123 0.51555 0.22944 0.51500 0.24385 0.51598 0.25499 -1.1252 -5.4541 4.3280 7.0530 -134.2840 -119.8136 -126.6887 -4.1783 -14.5919 14.0271 -7.3552 7.1151 0.2401 -4.1783 -14.5919 14.0271 16.7768 -70.6753 41.9674 -4.2959 29.8445 50.6503 -37.0017 5.9803 5.6240 -6.7920 -7617.2016 -2158.1718 -859.0798 -83.7773 -278.7939 -29.8827 29.3956 -139.8218 30.6073 -1329.4542 -1186.3968 -499.5868 98.4581 20.0761 -45.7280 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 0 288.1675999999998 AuxInfo=1/0/N:21,22,15,16,19,20,11,12,7,8,17,18,13,14,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s1s11;s2s12;s7;s8;s3s13;s4s14;s15s17;s16s18;s1;s2;s11;s12;s15;s16;s19;s20;s3;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.381395 0.000000 2.881919 10.456020 0.000000 11.176976 2.658812 11.768399 0.000000 5.021969 5.026311 6.443031 6.635829 0.000000 6.638601 6.179225 6.622867 6.436893 3.437035 0.000000 3.717286 6.612778 4.238584 7.883214 2.416027 3.021331 0.000000 7.422270 3.780539 7.914070 4.219968 3.048517 2.416914 3.855419 0.000000 4.877510 5.402248 5.723604 6.653669 1.273104 2.421699 1.487192 2.624715 0.000000 6.285403 5.063376 6.672755 5.702765 2.431652 1.273846 2.618904 1.484364 1.548135 0.000000 2.392182 7.314168 3.704459 8.912507 2.828579 4.373522 1.422581 5.043062 2.490618 3.904508 0.000000 7.511765 2.509526 8.365922 3.718646 2.968754 3.717603 4.315912 1.428818 3.033200 2.558129 5.236056 0.000000 1.400718 8.555701 2.428545 10.137660 4.233092 5.372733 2.471139 6.276359 3.801736 5.088528 1.404962 6.519045 0.000000 8.815880 1.409452 9.655235 2.436057 4.290798 4.857800 5.688693 2.440998 4.432443 3.821947 6.589010 1.399493 7.849533 0.000000 4.251367 7.347268 3.744368 8.274321 3.714944 2.978895 1.423083 4.287173 2.560809 3.031103 2.452001 5.011610 2.854366 6.304878 0.000000 8.687458 4.214851 8.893754 3.703121 4.423297 2.833068 5.018980 1.424464 3.910707 2.490202 6.308740 2.463786 7.472116 2.813951 5.168420 0.000000 2.504727 9.134237 1.401741 10.438321 5.079320 5.327088 2.837798 6.538305 4.323417 5.296333 2.436840 6.992642 1.431180 8.301995 2.453877 7.558885 0.000000 9.904749 2.360257 10.470633 1.388365 5.359979 5.075912 6.533486 2.831683 5.298225 4.314427 7.602107 2.459518 8.834391 1.428474 6.932162 2.430797 9.125398 0.000000 3.775722 8.577352 2.463176 9.572086 4.860940 4.292930 2.445905 5.672585 3.832193 4.435931 2.809702 6.329651 2.466025 7.603430 1.405176 6.522967 1.415581 8.254433 0.000000 9.843594 3.676017 10.123128 2.427181 5.411880 4.238222 6.249796 2.463037 5.086465 3.795059 7.478679 2.850737 8.665084 2.457996 6.441249 1.405184 8.792240 1.410033 7.774379 0.000000 1.479325 10.196865 2.920593 12.066850 6.238259 7.827467 4.857531 8.496363 6.070315 7.442970 3.620913 8.495866 2.476840 9.730868 5.189553 9.752862 3.099212 10.845364 4.461589 10.850977 0.000000 8.658152 1.466866 10.048006 4.123988 4.643977 6.583790 6.374967 4.353545 5.262734 5.352144 6.803251 2.927183 8.012228 2.459301 7.298125 5.155906 8.767108 3.715474 8.431878 4.910673 9.404367 0.000000 2.584922 7.066503 4.581236 8.884228 2.485006 4.863118 2.179032 5.201632 2.675836 4.215782 1.094263 5.171642 2.156837 6.485465 3.442547 6.555549 3.427539 7.616481 3.903962 7.643128 3.841331 6.394007 0.000000 6.724131 2.811843 7.868555 4.608130 2.275450 4.054002 3.882487 2.183688 2.655615 2.787300 4.556660 1.091602 5.858220 2.175095 4.812254 3.450438 6.508232 3.455277 6.050320 3.941903 7.687463 2.643555 4.341998 0.000000 5.342331 7.152288 4.625689 7.736665 4.072671 2.351154 2.188249 3.838046 2.807496 2.672165 3.446787 4.785611 3.945882 5.988696 1.091641 4.467596 3.439517 6.407472 2.166677 5.750399 6.261798 7.321983 4.352102 4.829581 0.000000 8.850415 5.309038 8.796522 4.601249 4.900957 2.467014 5.134527 2.167110 4.198235 2.654520 6.501698 3.444391 7.576191 3.907902 5.062165 1.094307 7.509351 3.430531 6.366711 2.179287 9.948652 6.226924 6.869593 4.339077 4.221575 0.000000 4.671928 9.269218 2.703577 10.046724 5.838289 4.745301 3.442229 6.263828 4.727487 5.078071 3.907843 7.031790 3.456895 8.241302 2.171548 6.933240 2.174750 8.756924 1.098218 8.166524 5.175922 9.234322 5.002098 6.871458 2.495203 6.654955 0.000000 10.817573 4.520522 10.938265 2.647289 6.447333 4.908201 7.171698 3.463922 6.061446 4.678374 8.450393 3.943925 9.600989 3.441488 7.235837 2.189004 9.635772 2.160305 8.538121 1.093510 11.824591 5.850104 8.664145 5.035109 6.446004 2.543374 8.831212 0.000000 3.860890 10.874236 0.989947 12.001994 7.024352 6.743053 4.694391 8.173765 6.171372 6.933329 4.414732 8.739716 3.265962 10.002507 3.912752 9.030439 1.981820 10.710406 2.516420 10.264793 3.865304 10.576725 5.375538 8.346986 4.619816 8.840147 2.329333 11.010190 0.000000 11.183201 2.095146 11.955993 0.996005 6.686891 6.968234 8.087228 4.625288 6.852512 6.095829 8.997111 3.824856 10.229122 2.430019 8.594300 4.378918 10.630688 1.948191 9.868782 3.241605 12.022643 3.492656 8.876470 4.538233 8.162946 5.362338 10.410233 3.611354 12.252746 0.000000 2.140912 10.908903 2.262786 12.632809 6.924242 8.082397 5.236298 8.969771 6.582669 7.844677 4.159696 9.102288 2.820659 10.355635 5.282894 10.146174 2.927214 11.388828 4.300375 11.289634 1.101343 10.209676 4.596938 8.375875 6.312086 10.244578 4.813868 12.215596 3.107770 12.651262 0.000000 2.133179 9.643825 3.358362 11.574451 6.137477 7.849249 4.856152 8.246383 5.989497 7.338220 3.713075 8.118241 2.771241 9.271219 5.204557 9.511615 3.370775 10.413412 4.574833 10.517416 1.107073 8.817761 3.911341 7.294828 6.235089 9.795943 5.289483 11.502549 4.227105 11.477811 1.809942 0.000000 2.053281 10.806614 3.869321 12.799346 6.799944 8.657822 5.684353 9.274334 6.794780 8.236143 4.346791 9.197188 3.338749 10.420160 6.153486 10.575239 4.106449 11.593753 5.486134 11.659437 1.100231 9.911547 4.338808 8.322309 7.239111 10.804225 6.219624 12.658607 4.804528 12.704957 1.811299 1.805983 0.000000 9.499202 2.054048 10.975191 4.509928 5.667255 7.676238 7.417525 5.415149 6.338936 6.449540 7.765446 3.997155 8.936417 3.338427 8.349218 6.123560 9.728022 4.412453 9.444805 5.718378 10.167561 1.099460 7.301361 3.738267 8.390265 7.209349 10.247015 6.572095 11.524677 3.696172 11.008226 9.527846 10.619081 0.000000 8.272831 2.126962 9.871314 4.631183 4.056336 6.331599 6.076562 4.256203 4.880123 5.100740 6.420892 2.894154 7.696308 2.758063 7.144826 5.186268 8.565706 4.063892 8.306123 5.118079 9.130446 1.105895 5.888583 2.419106 7.240074 6.209611 9.181286 6.099538 10.455405 4.100403 9.980075 8.646453 9.569136 1.807440 0.000000 7.921793 2.127425 9.226994 4.663426 4.379111 6.383787 5.802485 4.301334 4.882704 5.133012 6.165502 2.922785 7.278553 2.784319 6.674222 5.241298 7.995895 4.103309 7.708974 5.169967 8.561583 1.106224 5.825878 2.449607 6.771204 6.269836 8.500821 6.154572 9.753359 4.122224 9.344004 7.907955 9.105155 1.806296 1.809628 0.000000 0.6109979 0.1137017 0.1019026 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= 241 241 241 241 241 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 12880 NPrTT= 66934 LenC2= 10454 LenP2D= 33111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.29D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.68014032999 -1067.64801989159 0.032120438395 -1067.93671159699 -0.288691705402 -1068.00481590339 -0.068104306400 -1068.04199961137 -0.037183707974 -1068.04465859592 -0.002658984550 -1068.04513591941 -0.000477323498 -1068.04516813349 -0.000032214073 -1068.04518026332 -0.000012129828 -1068.04531635876 -0.000136095447 -1068.04531592997 0.000000428790 -1068.04531674448 -0.000000814505 -1068.04531697345 -0.000000228968 -1068.04531703320 -0.000000059759 -1068.04531703667 -0.000000003463 -1068.04531703668 -0.000000000009 -1068.04531703673 -0.000000000053 -1068.04531703677 -0.000000000045 -1068.04531704 18 1.064891176423e+03 -5.968188936631e+03 2.100154343589e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 983040000 MDV= 506154765 LenX= 506154765 LenY= 506092820 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.42691538e-01 -2.14582530e+00 1.70275540e+00 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 8 8 8 8 8 8 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 -0.029742477 -0.001777892 -0.021397974 0.027796602 -0.029353535 0.009413742 -0.020545424 -0.021135904 -0.001749521 0.019926618 -0.002427052 0.009535492 -0.001880169 -0.008786902 -0.049915168 0.002613072 0.070478207 0.011439329 0.006410342 0.005398105 0.000008175 -0.028358064 0.021191332 -0.014148457 0.007964521 -0.001204700 0.015900237 0.002835697 -0.045549122 0.009197963 -0.005082078 -0.005048032 -0.004902830 0.003272325 -0.007448435 0.000906689 0.013353025 -0.000888000 -0.007557174 -0.033802300 0.016837971 -0.013597664 -0.000786102 0.006743789 0.018192145 0.022659562 0.008112393 0.012186009 0.004535822 0.012124880 0.009574435 0.005534323 0.005657294 0.003360486 0.010884521 0.010696060 -0.000756113 0.003912145 0.010726794 0.004040767 0.000629577 -0.014710673 0.005350220 -0.006956866 -0.021568975 -0.007211983 -0.000187334 -0.001166995 -0.005186201 -0.003813987 -0.003045592 -0.003145528 0.005090212 0.003991245 -0.000732384 -0.003864061 0.005632825 -0.001419791 -0.003101343 0.003049428 0.006571541 0.005498798 -0.002446909 0.002302532 -0.005477737 0.006202868 0.014039348 0.000515502 -0.019876227 -0.002905584 0.000933666 -0.002765454 0.009019364 0.009813405 -0.003885378 -0.001488102 -0.004321982 -0.000759891 -0.003140385 0.004134965 -0.004658504 0.001279400 -0.003522854 0.006287809 -0.004830471 -0.006871923 0.005373172 0.001767459 0.070478207 0.014302472 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1068.08534705264 -1068.08536097084 -0.000013918203 -1068.08536077383 0.000000197014 -1068.08536102406 -0.000000250229 -1068.08536103854 -0.000000014479 -1068.08536104763 -0.000000009090 -1068.08536104812 -0.000000000489 -1068.08536104812 -0.000000000004 -1068.08536104813 -0.000000000010 -1068.08536105 9 1.063140403278e+03 -5.817406764206e+03 2.026453382433e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=484604236. IVT= 206110 IEndB= 206110 NGot= 983040000 MDV= 506154765 LenX= 506154765 LenY= 506092820 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.820447 -18.816845 -18.805357 -18.788170 -18.763113 -18.759566 -9.994900 -9.993119 -9.992246 -9.985145 -9.979436 -9.976108 -9.966113 -9.942173 -9.927552 -9.926689 -9.925386 -9.923315 -9.922665 -9.917444 -9.916507 -9.916417 -1.001446 -1.000048 -0.974827 -0.962147 -0.960538 -0.944608 -0.792951 -0.791199 -0.707034 -0.704288 -0.699318 -0.698819 -0.651811 -0.633709 -0.625978 -0.593870 -0.568748 -0.565860 -0.547848 -0.512674 -0.512193 -0.501011 -0.468732 -0.459030 -0.452225 -0.442885 -0.431451 -0.429646 -0.412295 -0.409897 -0.402512 -0.399173 -0.392282 -0.387967 -0.383123 -0.378678 -0.372527 -0.368110 -0.363510 -0.353147 -0.342845 -0.339352 -0.333522 -0.327365 -0.314337 -0.310168 -0.307804 -0.306986 -0.290852 -0.285197 -0.255643 -0.243589 -0.228817 -0.227556 -0.203382 -0.199947 -0.189862 -0.119404 -0.083860 -0.047531 -0.041315 -0.016544 0.007278 0.009366 0.014596 0.043889 0.075828 0.078439 0.080255 0.096311 0.097792 0.108309 0.119835 0.135751 0.138765 0.145701 0.148892 0.151307 0.156640 0.157088 0.163237 0.169912 0.177456 0.178605 0.182331 0.185285 0.202295 0.208222 0.217620 0.221967 0.225168 0.230880 0.241940 0.249013 0.253343 0.254764 0.261991 0.270709 0.274413 0.279288 0.285840 0.286989 0.296551 0.303539 0.309061 0.313702 0.321523 0.324375 0.335832 0.341119 0.344436 0.355214 0.357136 0.361855 0.367710 0.371084 0.382248 0.383462 0.387635 0.397053 0.402562 0.412707 0.416025 0.417396 0.421091 0.427713 0.431773 0.434693 0.447476 0.457060 0.469775 0.488674 0.491041 0.498551 0.500136 0.512066 0.526910 0.543925 0.557610 0.571768 0.581958 0.594974 0.604912 0.611838 0.627897 0.636362 0.646907 0.660530 0.667894 0.677815 0.697103 0.701439 0.711624 0.728386 0.746835 0.757062 0.766936 0.784744 0.811555 0.819557 0.833771 0.838836 0.846234 0.856828 0.869697 0.882147 0.900241 0.908627 0.922297 0.932790 0.936807 0.949113 0.964506 0.980509 0.989463 1.005651 1.011477 1.031736 1.040575 1.048062 1.052430 1.063936 1.074883 1.084514 1.101875 1.111789 1.121995 1.141691 1.165529 1.187529 1.195680 1.199750 1.221061 1.231956 1.333043 1.359803 1.432474 1.444217 1.667771 1.700555 1.713356 1.727314 1.737703 1.778486 22.227140 22.370303 22.498026 22.501452 22.516527 22.530882 22.557761 22.566680 22.594857 22.606029 22.664826 22.676133 22.701006 22.708940 22.765114 22.776901 41.493622 41.507289 41.528388 41.547287 41.550711 41.563009 29.116719 29.117011 29.116597 29.117191 29.116968 29.116927 15.954334 15.956134 15.954251 15.955431 15.954844 15.955896 15.958440 15.958534 15.954173 15.953457 15.953521 15.954274 15.952767 15.954180 15.953085 15.954587 2.463711 2.557070 2.674207 2.543555 2.574388 2.698144 1.586536 1.607273 1.823235 1.767790 1.680161 1.692468 1.671835 1.657537 1.807311 1.702966 1.610207 1.541455 1.779463 1.544482 1.582804 1.719846 1.724941 1.600197 1.615274 1.517341 1.399844 1.221004 1.261629 1.243330 1.531519 1.639501 1.491482 1.453012 1.485036 1.497011 1.500193 1.791048 1.659899 1.774050 1.681553 1.797563 1.969982 1.749349 1.990435 1.960551 1.847677 1.880746 1.652791 1.660968 1.945388 2.298701 1.566124 1.622062 1.944317 1.903420 2.426496 2.014267 1.814682 1.522569 1.551935 1.855578 1.612545 1.938040 2.003429 1.956916 1.659879 1.649138 1.396088 1.758958 1.804443 1.932592 1.359933 1.462395 1.696768 1.632502 1.727821 1.571555 1.762250 1.271092 1.670037 1.517519 1.881933 1.875716 1.292548 1.855775 1.748839 1.444164 1.150529 1.330472 1.443928 1.724461 1.558725 1.790879 1.437865 1.525098 1.353695 1.511836 1.633547 1.761595 1.844701 1.636521 1.727407 1.853146 1.652286 1.521295 1.906975 1.517069 1.654695 2.190101 1.563521 1.612228 2.004722 1.896295 1.937231 1.845162 1.803669 2.026287 1.908092 1.795325 1.720030 2.357085 2.134079 2.244847 1.683185 2.030167 1.912728 2.124335 1.716149 2.043992 2.083628 2.042156 1.793135 1.785927 1.978154 2.493682 2.258871 2.391916 2.107144 2.543577 2.372880 2.813947 2.901108 2.397778 2.670276 2.150815 2.289220 2.323968 2.755807 2.557901 2.540604 2.571506 2.646610 2.572504 2.550859 2.487120 2.473641 2.551090 2.578350 2.748309 2.789254 2.777722 2.840358 2.367925 2.471386 2.801259 2.923347 2.821259 2.872560 2.883340 2.660899 2.824390 2.819186 2.778402 2.789091 2.857164 2.725118 2.762272 2.562590 2.759824 2.898454 2.783712 2.712731 2.873179 2.874938 2.833176 2.993223 2.960296 2.833470 3.100567 2.726505 2.765907 2.795382 2.723708 2.794080 2.804508 2.917207 2.937364 5.113407 5.109257 5.128782 5.154873 5.388739 5.377629 57.412515 57.406583 57.401678 57.405923 57.392660 57.408583 57.407005 57.406303 57.399742 57.401509 57.393045 57.390802 57.399022 57.399194 57.381814 57.383047 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6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13232 0.85941 0.94249 0.90646 1.12251 1.15353 1.15323 0.28321 0.33743 0.39296 1.13228 0.85946 0.93583 0.90630 1.16692 1.01765 1.25577 0.39331 0.23023 0.43425 1.13230 0.85944 0.94750 0.90081 1.09155 1.23658 1.12840 0.34986 0.45373 0.33558 1.13230 0.85944 0.94993 0.89798 1.08793 1.09923 1.26911 0.33573 0.29026 0.48823 1.13255 0.85914 0.97456 0.88032 1.31596 1.01870 1.02617 0.44009 0.32286 0.26130 1.13255 0.85912 0.97532 0.87971 1.31882 1.04997 0.99002 0.43402 0.23311 0.34991 1.17433 0.81389 0.75056 0.45137 0.88987 0.84317 0.88287 -0.10096 0.07213 -0.14168 1.17432 0.81387 0.74842 0.46979 0.89239 0.89493 0.82805 -0.10829 -0.25004 0.16446 1.17463 0.81361 0.78772 0.43917 0.91919 0.74280 0.80153 0.07274 0.15491 0.09328 1.17461 0.81362 0.78501 0.44166 0.92240 0.84163 0.70502 0.07491 0.07573 0.18646 1.17436 0.81394 0.75063 0.58935 0.89048 0.81813 0.90988 0.12166 0.20690 0.22076 1.17430 0.81389 0.74575 0.58857 0.91421 0.91152 0.81069 0.11283 0.12797 0.23544 1.17439 0.81396 0.76534 0.33812 0.86451 0.83023 0.85497 -0.03678 0.14849 0.01930 1.17436 0.81394 0.76418 0.31530 0.93879 0.76539 0.85556 -0.00673 -0.01098 0.16880 1.17439 0.81396 0.75526 0.57154 0.92347 0.80980 0.87206 0.10772 0.18993 0.10261 1.17439 0.81401 0.75248 0.56911 0.89999 0.93432 0.77234 0.07126 0.18587 0.20566 1.17446 0.81392 0.77408 0.33568 0.77816 0.85700 0.89144 0.00946 0.13919 0.03641 1.17443 0.81393 0.77519 0.33702 0.77559 0.93182 0.82918 0.04160 0.01525 0.17321 1.17431 0.81410 0.74378 0.54278 0.90540 0.84078 0.89341 0.06815 0.20919 0.18185 1.17433 0.81410 0.74842 0.54838 0.93235 0.88844 0.81391 0.09815 0.07143 0.23197 1.17437 0.81432 0.74890 0.69074 0.86070 0.83805 0.92909 0.15063 0.13052 0.18258 1.17436 0.81431 0.74945 0.69054 0.87317 0.84579 0.91199 0.15242 0.14973 0.16287 0.50542 0.19544 0.50891 0.20270 0.51122 0.21667 0.50974 0.21141 0.51212 0.26572 0.51027 0.23139 0.48030 0.15203 0.46900 0.14377 0.50946 0.22847 0.51266 0.27489 0.51383 0.25123 0.51258 0.24395 0.51035 0.24832 0.51132 0.25777 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 O O O O O O 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 -0.283569 -0.331996 -0.435743 -0.410139 -0.231638 -0.222561 0.364435 0.372096 0.000437 -0.021037 -0.496091 -0.435176 0.227477 0.221397 -0.320737 -0.379430 0.190213 0.132781 -0.373756 -0.321473 -0.519902 -0.524640 0.299138 0.288392 0.272107 0.278856 0.222153 0.258342 0.367671 0.387229 0.262065 0.212450 0.234943 0.243469 0.241330 0.230908 0.00000 -7.44984105e-01 -1.60480464e+00 1.41788474e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8936 -4.0790 3.6039 5.7630 -111.8158 -116.0635 -124.0300 -7.7102 -20.6243 9.7521 5.4873 1.2396 -6.7269 -7.7102 -20.6243 9.7521 -144.4450 -14.5083 11.6913 19.7563 -30.2257 56.6714 -36.7589 31.4287 -12.6299 -0.3197 -10325.2596 -1514.4941 -715.5872 69.0526 -352.5574 41.4973 -192.4029 36.6988 -216.8782 -1645.2446 -1735.6351 -352.3643 120.4200 9.4538 -40.3224 0 -1068.085361 5.672E-9 1.22E-5 4.0796859,0.9215818,-5.0012676,-5.7323822,-15.3336916,7.2504219 C01 [X(C16H14O6)] -0.7449841 -1.6048046 1.4178847 @ -0.000034552 0.000014989 0.000012726 -0.000030113 -0.000003495 -0.000013260 0.000009109 -0.000013115 -0.000004394 0.000014389 0.000005981 0.000004964 -0.000001511 -0.000006810 -0.000002482 -0.000002695 0.000004870 0.000007848 -0.000000187 -0.000022745 -0.000031245 -0.000015277 -0.000000332 -0.000002388 0.000005846 0.000006970 0.000015761 -0.000004246 0.000000687 -0.000008039 0.000002844 0.000010642 0.000015899 -0.000002511 0.000017164 0.000006171 0.000031585 -0.000019488 -0.000025293 0.000004642 -0.000026141 -0.000009898 -0.000015930 0.000001113 0.000014395 0.000023881 -0.000008341 -0.000000689 -0.000009026 0.000011933 0.000014391 -0.000020930 0.000013989 0.000002078 0.000014335 0.000002539 0.000004952 -0.000009404 0.000008976 0.000002942 0.000021145 -0.000004605 -0.000020855 0.000044054 0.000016361 0.000022882 -0.000002200 0.000000523 0.000000140 0.000010176 -0.000002914 0.000000541 -0.000000980 -0.000002839 -0.000002274 -0.000008323 -0.000000473 -0.000001780 -0.000004796 -0.000002635 -0.000004639 0.000002216 -0.000003117 -0.000002500 -0.000001682 0.000002461 0.000000726 -0.000000654 -0.000003195 -0.000003736 -0.000000996 -0.000003636 -0.000000738 -0.000006054 0.000005506 0.000013038 0.000006062 -0.000005779 0.000002348 -0.000004350 0.000004656 -0.000000003 -0.000006646 0.000000471 -0.000002463 -0.000007222 -0.000000171 -0.000005123 288.1675999999998 AuxInfo=1/0/N:21,22,15,16,19,20,11,12,7,8,17,18,13,14,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s1s11;s2s12;s7;s8;s3s13;s4s14;s15s17;s16s18;s1;s2;s11;s12;s15;s16;s19;s20;s3;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000226343 EM64L-G09RevD.01 12-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 288.1675999999998 0 1 AuxInfo=1/0/N:21,22,15,16,19,20,11,12,7,8,17,18,13,14,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s1s11;s2s12;s7;s8;s3s13;s4s14;s15s17;s16s18;s1;s2;s11;s12;s15;s16;s19;s20;s3;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30359.inp" -scrdir="/scratch/" chk=000226343-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 000226343 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 16 16 16 16 16 16 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000125 0.000038 0.077648 0.028829 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.299644e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1659.7276157946 248 584 248 79 79 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 36 36 36 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 0 288.1675999999998 AuxInfo=1/0/N:21,22,15,16,19,20,11,12,7,8,17,18,13,14,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s1s11;s2s12;s7;s8;s3s13;s4s14;s15s17;s16s18;s1;s2;s11;s12;s15;s16;s19;s20;s3;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.381395 0.000000 2.881919 10.456021 0.000000 11.176976 2.658811 11.768399 0.000000 5.021969 5.026311 6.443031 6.635829 0.000000 6.638602 6.179225 6.622868 6.436893 3.437036 0.000000 3.717285 6.612779 4.238583 7.883215 2.416028 3.021331 0.000000 7.422270 3.780540 7.914070 4.219967 3.048518 2.416914 3.855420 0.000000 4.877509 5.402248 5.723604 6.653669 1.273105 2.421700 1.487192 2.624715 0.000000 6.285403 5.063376 6.672755 5.702765 2.431653 1.273847 2.618905 1.484364 1.548135 0.000000 2.392182 7.314168 3.704459 8.912507 2.828578 4.373523 1.422581 5.043062 2.490618 3.904508 0.000000 7.511765 2.509526 8.365922 3.718645 2.968755 3.717603 4.315913 1.428818 3.033200 2.558129 5.236057 0.000000 1.400719 8.555701 2.428545 10.137660 4.233091 5.372734 2.471138 6.276360 3.801736 5.088528 1.404962 6.519046 0.000000 8.815880 1.409452 9.655235 2.436057 4.290799 4.857800 5.688694 2.440998 4.432443 3.821947 6.589010 1.399493 7.849533 0.000000 4.251367 7.347268 3.744368 8.274321 3.714944 2.978896 1.423083 4.287174 2.560809 3.031104 2.452002 5.011610 2.854366 6.304878 0.000000 8.687458 4.214850 8.893753 3.703121 4.423297 2.833068 5.018980 1.424463 3.910706 2.490202 6.308739 2.463785 7.472116 2.813951 5.168420 0.000000 2.504727 9.134237 1.401741 10.438320 5.079320 5.327089 2.837797 6.538305 4.323417 5.296333 2.436840 6.992642 1.431180 8.301995 2.453877 7.558885 0.000000 9.904748 2.360257 10.470633 1.388365 5.359980 5.075911 6.533486 2.831682 5.298224 4.314427 7.602107 2.459518 8.834390 1.428474 6.932162 2.430796 9.125398 0.000000 3.775722 8.577352 2.463176 9.572086 4.860940 4.292931 2.445904 5.672586 3.832193 4.435931 2.809702 6.329651 2.466025 7.603430 1.405176 6.522967 1.415581 8.254433 0.000000 9.843594 3.676016 10.123128 2.427181 5.411880 4.238222 6.249796 2.463036 5.086464 3.795059 7.478679 2.850736 8.665083 2.457996 6.441249 1.405184 8.792240 1.410032 7.774379 0.000000 1.479326 10.196866 2.920593 12.066850 6.238259 7.827468 4.857531 8.496364 6.070315 7.442971 3.620914 8.495867 2.476841 9.730869 5.189554 9.752862 3.099212 10.845364 4.461589 10.850977 0.000000 8.658152 1.466866 10.048006 4.123988 4.643977 6.583790 6.374968 4.353545 5.262734 5.352144 6.803251 2.927183 8.012228 2.459301 7.298125 5.155905 8.767108 3.715473 8.431878 4.910673 9.404368 0.000000 2.584922 7.066504 4.581236 8.884229 2.485006 4.863118 2.179032 5.201632 2.675836 4.215782 1.094263 5.171643 2.156837 6.485465 3.442547 6.555548 3.427539 7.616481 3.903962 7.643128 3.841332 6.394008 0.000000 6.724131 2.811844 7.868554 4.608130 2.275450 4.054002 3.882487 2.183688 2.655614 2.787299 4.556660 1.091602 5.858220 2.175095 4.812254 3.450437 6.508231 3.455276 6.050319 3.941902 7.687463 2.643555 4.341998 0.000000 5.342332 7.152288 4.625689 7.736665 4.072671 2.351154 2.188249 3.838045 2.807495 2.672164 3.446787 4.785611 3.945882 5.988696 1.091641 4.467595 3.439517 6.407471 2.166677 5.750398 6.261799 7.321983 4.352102 4.829581 0.000000 8.850415 5.309038 8.796521 4.601249 4.900957 2.467013 5.134527 2.167110 4.198234 2.654520 6.501697 3.444391 7.576191 3.907902 5.062165 1.094307 7.509350 3.430531 6.366710 2.179288 9.948653 6.226924 6.869593 4.339076 4.221574 0.000000 4.671929 9.269218 2.703577 10.046724 5.838289 4.745301 3.442228 6.263828 4.727487 5.078071 3.907843 7.031790 3.456895 8.241302 2.171548 6.933240 2.174751 8.756924 1.098219 8.166523 5.175922 9.234323 5.002098 6.871458 2.495204 6.654955 0.000000 10.817573 4.520522 10.938265 2.647288 6.447333 4.908201 7.171698 3.463921 6.061446 4.678374 8.450393 3.943924 9.600989 3.441488 7.235837 2.189004 9.635772 2.160305 8.538121 1.093511 11.824592 5.850104 8.664145 5.035109 6.446003 2.543374 8.831211 0.000000 3.860890 10.874236 0.989947 12.001994 7.024352 6.743054 4.694391 8.173766 6.171372 6.933329 4.414732 8.739717 3.265962 10.002508 3.912752 9.030439 1.981820 10.710407 2.516421 10.264793 3.865304 10.576725 5.375539 8.346986 4.619817 8.840147 2.329334 11.010190 0.000000 11.183201 2.095145 11.955993 0.996005 6.686892 6.968234 8.087229 4.625288 6.852512 6.095829 8.997111 3.824855 10.229122 2.430019 8.594300 4.378918 10.630688 1.948192 9.868782 3.241604 12.022643 3.492656 8.876471 4.538233 8.162946 5.362338 10.410233 3.611354 12.252746 0.000000 2.140912 10.908903 2.262785 12.632808 6.924242 8.082397 5.236297 8.969771 6.582668 7.844677 4.159695 9.102288 2.820659 10.355635 5.282893 10.146173 2.927213 11.388828 4.300374 11.289633 1.101343 10.209676 4.596938 8.375874 6.312086 10.244577 4.813868 12.215595 3.107769 12.651261 0.000000 2.133179 9.643825 3.358362 11.574451 6.137476 7.849249 4.856152 8.246384 5.989497 7.338220 3.713074 8.118241 2.771240 9.271219 5.204556 9.511614 3.370775 10.413412 4.574833 10.517416 1.107072 8.817762 3.911341 7.294827 6.235089 9.795942 5.289484 11.502548 4.227105 11.477811 1.809942 0.000000 2.053280 10.806614 3.869321 12.799346 6.799943 8.657823 5.684352 9.274334 6.794780 8.236142 4.346791 9.197189 3.338748 10.420160 6.153485 10.575238 4.106448 11.593753 5.486133 11.659436 1.100230 9.911547 4.338808 8.322309 7.239111 10.804224 6.219624 12.658606 4.804528 12.704957 1.811299 1.805983 0.000000 9.499201 2.054048 10.975191 4.509929 5.667255 7.676238 7.417525 5.415149 6.338935 6.449539 7.765446 3.997155 8.936417 3.338427 8.349218 6.123559 9.728021 4.412454 9.444805 5.718378 10.167561 1.099460 7.301361 3.738268 8.390264 7.209349 10.247015 6.572095 11.524677 3.696173 11.008225 9.527845 10.619081 0.000000 8.272830 2.126963 9.871314 4.631183 4.056336 6.331599 6.076562 4.256203 4.880122 5.100740 6.420892 2.894155 7.696308 2.758063 7.144826 5.186268 8.565705 4.063893 8.306123 5.118079 9.130446 1.105895 5.888583 2.419107 7.240074 6.209611 9.181286 6.099538 10.455405 4.100403 9.980074 8.646453 9.569136 1.807441 0.000000 7.921792 2.127426 9.226994 4.663426 4.379110 6.383787 5.802485 4.301335 4.882703 5.133012 6.165501 2.922785 7.278553 2.784320 6.674222 5.241297 7.995894 4.103309 7.708973 5.169966 8.561583 1.106225 5.825877 2.449607 6.771203 6.269836 8.500821 6.154572 9.753359 4.122225 9.344003 7.907954 9.105155 1.806296 1.809628 0.000000 C16H14O6 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 0 288.1675999999998 AuxInfo=1/0/N:21,22,15,16,19,20,11,12,7,8,17,18,13,14,9,10,3,4,5,6,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,19.1,20.1/rA:36OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;;s5s7;s6s8s9;s7;s8;s1s11;s2s12;s7;s8;s3s13;s4s14;s15s17;s16s18;s1;s2;s11;s12;s15;s16;s19;s20;s3;s4;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6109979 0.1137017 0.1019026 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= 12880 NPrTT= 66934 LenC2= 10454 LenP2D= 33111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 4.29D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 233 233 233 233 233 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -1067.73460396137 -1067.83906437076 -0.104460409391 -1067.93733037537 -0.098266004608 -1066.98587740331 0.951452972059 -1067.95588802199 -0.970010618681 -1067.94861998686 0.007268035129 -1068.08053347042 -0.131913483555 -1068.08429737800 -0.003763907583 -1068.08520432462 -0.000906946615 -1068.08529619215 -0.000091867532 -1068.08530264444 -0.000006452289 -1068.08532333806 -0.000020693626 -1068.08532266975 0.000000668315 -1068.08532374476 -0.000001075015 -1068.08532383705 -0.000000092285 -1068.08532389937 -0.000000062319 -1068.08532390377 -0.000000004409 -1068.08532390432 -0.000000000546 -1068.08532390436 -0.000000000037 -1068.08532390437 -0.000000000015 -1068.08532390 20 1.063140601182e+03 -5.817407245288e+03 2.026453704406e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=484604644. IVT= 206518 IEndB= 206518 NGot= 939524096 MDV= 462638453 LenX= 462638453 LenY= 462576508 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= 30876 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523484 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=484408967. 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= 30876 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.34D-14 1.00D-09 XBig12= 1.20D+03 2.12D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.34D-14 1.00D-09 XBig12= 3.81D+02 3.23D+00. 108 vectors produced by pass 2 Test12= 1.34D-14 1.00D-09 XBig12= 1.10D+00 9.84D-02. 108 vectors produced by pass 3 Test12= 1.34D-14 1.00D-09 XBig12= 8.38D-04 2.22D-03. 91 vectors produced by pass 4 Test12= 1.34D-14 1.00D-09 XBig12= 1.52D-07 2.91D-05. 15 vectors produced by pass 5 Test12= 1.34D-14 1.00D-09 XBig12= 1.45D-11 2.92D-07. 3 vectors produced by pass 6 Test12= 1.34D-14 1.00D-09 XBig12= 2.07D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 541 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 222.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 347.084 4.702 205.195 2.833 12.362 114.947 668.720 61.464 444.547 1.850 45.951 229.851 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2861.800S 2018-01-12T02:45:41.000+01:00 -18.82044 -18.81685 -18.80536 -18.78816 -18.76312 -18.75957 -9.99490 -9.99311 -9.99224 -9.98515 -9.97945 -9.97610 -9.96612 -9.94218 -9.92754 -9.92667 -9.92538 -9.92330 -9.92266 -9.91745 -9.91650 -9.91642 -1.00145 -1.00004 -0.97483 -0.96215 -0.96053 -0.94461 -0.79294 -0.79120 -0.70703 -0.70428 -0.69932 -0.69882 -0.65181 -0.63371 -0.62597 -0.59386 -0.56874 -0.56586 -0.54785 -0.51267 -0.51219 -0.50101 -0.46873 -0.45903 -0.45222 -0.44289 -0.43145 -0.42965 -0.41230 -0.40990 -0.40251 -0.39917 -0.39228 -0.38797 -0.38312 -0.37868 -0.37253 -0.36811 -0.36351 -0.35315 -0.34284 -0.33935 -0.33352 -0.32736 -0.31434 -0.31017 -0.30781 -0.30698 -0.29085 -0.28520 -0.25564 -0.24359 -0.22882 -0.22755 -0.20337 -0.19994 -0.18986 -0.11940 -0.08386 -0.04752 -0.04131 -0.01654 0.00729 0.00936 0.01460 0.04389 0.07583 0.07844 0.08025 0.09631 0.09780 0.10831 0.11984 0.13575 0.13878 0.14571 0.14890 0.15131 0.15664 0.15709 0.16323 0.16991 0.17745 0.17861 0.18232 0.18529 0.20230 0.20826 0.21759 0.22198 0.22519 0.23089 0.24197 0.24903 0.25338 0.25481 0.26202 0.27070 0.27443 0.27928 0.28585 0.28700 0.29654 0.30357 0.30908 0.31373 0.32155 0.32439 0.33583 0.34114 0.34445 0.35523 0.35715 0.36188 0.36772 0.37109 0.38228 0.38347 0.38761 0.39704 0.40259 0.41271 0.41602 0.41741 0.42114 0.42771 0.43182 0.43471 0.44747 0.45707 0.46977 0.48869 0.49107 0.49855 0.50018 0.51206 0.52693 0.54395 0.55757 0.57179 0.58192 0.59499 0.60490 0.61185 0.62784 0.63642 0.64687 0.66058 0.66790 0.67781 0.69710 0.70145 0.71163 0.72839 0.74681 0.75707 0.76694 0.78476 0.81154 0.81957 0.83374 0.83885 0.84624 0.85684 0.86968 0.88216 0.90024 0.90863 0.92231 0.93280 0.93682 0.94912 0.96451 0.98055 0.98946 1.00566 1.01150 1.03172 1.04057 1.04808 1.05248 1.06401 1.07490 1.08454 1.10193 1.11177 1.12204 1.14168 1.16555 1.18755 1.19567 1.19975 1.22105 1.23195 1.33311 1.35985 1.43251 1.44422 1.66778 1.70058 1.71338 1.72734 1.73770 1.77845 22.22714 22.37031 22.49803 22.50146 22.51652 22.53089 22.55777 22.56668 22.59487 22.60603 22.66484 22.67614 22.70101 22.70894 22.76512 22.77690 41.49363 41.50729 41.52838 41.54728 41.55072 41.56301 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 O O O O O O 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 -0.283559 -0.331964 -0.435752 -0.410112 -0.231662 -0.222597 0.364433 0.372181 0.000552 -0.020994 -0.495912 -0.435231 0.227551 0.221459 -0.320743 -0.379407 0.190133 0.132678 -0.373804 -0.321529 -0.520106 -0.524657 0.299095 0.288344 0.272066 0.278839 0.222150 0.258346 0.367658 0.387231 0.262109 0.212499 0.234984 0.243466 0.241344 0.230908 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 O O O O O O C C C C C C C C C C C C C C C C -0.283559 -0.331964 -0.068094 -0.022881 -0.231662 -0.222597 0.364433 0.372181 0.000552 -0.020994 -0.196816 -0.146887 0.227551 0.221459 -0.048677 -0.100568 0.190133 0.132678 -0.151654 -0.063183 0.189487 0.191061 0.00000 -7.44908213e-01 8.85477415e-01 -1.94997074e+00 3.47083642e+02 4.70177357e+00 2.05195435e+02 2.83310304e+00 1.23616696e+01 1.14946993e+02 -3.6028 -2.5140 -0.0006 -0.0005 0.0004 5.7091 16.5077 21.5005 29.6538 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.4787 21.2452 29.6490 63.9751 87.7594 98.0746 102.2907 105.6288 133.4623 142.9755 177.5527 184.3637 193.5457 216.5951 241.7909 256.9306 269.3487 295.7086 322.1008 325.9859 342.5509 355.9531 384.4080 385.5739 411.1873 440.2605 459.2781 474.7851 500.3543 533.1304 551.1718 557.9825 573.5364 599.1713 617.8830 641.4055 690.7795 713.6226 720.8808 731.9269 763.7782 775.4979 791.8504 812.9471 840.6506 855.8607 871.7120 906.3380 933.4083 937.2614 974.8211 980.9593 1003.9358 1039.8141 1087.0753 1110.8657 1112.2721 1117.0343 1152.0230 1153.7371 1159.9074 1173.5470 1184.0809 1193.5339 1225.1340 1252.6523 1272.1733 1279.9012 1302.7634 1320.0756 1400.7282 1403.2371 1410.8947 1432.0087 1439.7435 1449.5988 1458.0509 1465.3982 1474.4055 1479.8803 1493.1723 1504.7246 1528.4843 1536.7298 1582.3303 1596.1851 1608.2450 1612.5515 2974.8014 2979.3716 3068.2755 3090.1869 3114.9611 3133.0995 3133.9791 3157.4906 3167.9152 3178.1151 3185.2038 3190.9742 3489.7263 3572.0235 7.2146 4.5435 5.9686 2.4047 3.4758 6.3908 5.6308 7.0104 1.9158 3.5857 3.1350 2.5994 3.0588 4.6457 1.7677 7.4929 4.0497 6.1050 5.3876 5.1553 4.4808 7.3702 4.5382 1.2912 7.6201 3.1333 3.9312 4.9066 5.5915 5.3210 1.0887 5.3861 5.1862 5.4770 6.6445 6.8950 6.5717 6.2681 4.1257 4.0234 4.9306 4.6243 2.3793 2.2818 1.4931 6.9840 1.6841 5.6064 1.5141 1.3770 1.3608 5.9954 4.3508 2.4703 2.2559 1.8379 1.2451 1.2565 1.3888 1.3429 1.8868 1.2590 1.6772 2.1510 2.6603 2.0701 2.7826 1.6019 1.8160 3.7094 3.8004 3.6441 4.0205 2.1375 1.3823 1.8152 1.0658 1.0486 1.1105 1.0624 3.0128 3.2731 9.2833 9.0187 6.5566 6.4978 6.9237 7.1080 1.0321 1.0350 1.1048 1.0971 1.0905 1.1048 1.1011 1.0885 1.0914 1.0964 1.0919 1.0941 1.0643 1.0660 0.0012 0.0012 0.0031 0.0058 0.0158 0.0362 0.0347 0.0461 0.0201 0.0432 0.0582 0.0521 0.0675 0.1284 0.0609 0.2914 0.1731 0.3145 0.3293 0.3228 0.3098 0.5502 0.3951 0.1131 0.7591 0.3578 0.4886 0.6517 0.8248 0.8911 0.1949 0.9880 1.0051 1.1585 1.4946 1.6713 1.8476 1.8807 1.2632 1.2699 1.6947 1.6385 0.8790 0.8885 0.6217 3.0141 0.7540 2.7134 0.7772 0.7127 0.7619 3.3992 2.5836 1.5737 1.5707 1.3363 0.9076 0.9237 1.0860 1.0532 1.4956 1.0216 1.3855 1.8054 2.3526 1.9138 2.6534 1.5461 1.8159 3.8084 4.3933 4.2277 4.7154 2.5826 1.6882 2.2473 1.3349 1.3267 1.4223 1.3709 3.9576 4.3664 12.7783 12.5484 9.6722 9.7541 10.5509 10.8900 5.3811 5.4128 6.1278 6.1725 6.2343 6.3898 6.3721 6.3938 6.4532 6.5245 6.5268 6.5639 7.6368 8.0136 0.5792 2.4189 1.1970 8.2619 5.9677 1.4239 1.8903 0.4671 0.9602 4.1282 2.8676 0.7200 3.0411 2.1628 1.4184 4.5558 8.6665 4.0902 5.3964 8.0424 15.1785 6.6268 14.0094 118.9091 7.8227 2.7837 3.4088 24.3594 9.9256 36.2964 152.8767 28.5465 1.7276 16.2297 67.0326 4.0905 25.1563 50.3694 6.2359 6.6610 58.3511 23.8407 20.6042 37.2597 7.9358 38.3769 22.5014 59.8949 6.8916 10.6416 0.9689 49.6309 28.2127 2.7501 279.6961 58.4428 5.7091 0.0936 8.2656 3.9508 129.4499 34.3544 226.7949 372.9914 338.8641 6.4269 424.1542 46.6875 11.2025 101.7455 17.8774 4.1368 12.5732 6.1066 34.3994 23.3652 19.1584 16.3852 94.5420 41.7446 209.8939 214.2637 199.3144 238.2888 59.0488 31.5730 66.9708 83.5139 38.2877 85.0774 34.7049 37.2100 19.1557 14.5368 22.9359 0.0519 5.8669 5.8999 10.7120 2.4061 143.0826 75.7196 8 8 8 8 8 8 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 -0.08 -0.07 0.11 0.14 -0.03 0.04 -0.10 -0.07 0.13 0.12 -0.07 0.20 0.01 0.12 -0.23 -0.04 0.07 -0.14 -0.03 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