Gaussian 09 GINC-KIMIK2028 CBGUSER 000194875 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 356.22009999999983 0 1 AuxInfo=1/0/N:25,22,24,21,16,17,23,19,20,18,14,15,12,13,11,10,8,9,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47SOOOOOO1O1O1O1CCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s2s12;s2s13;s6s14;s1s15;s3s7;s4s8;s5s9;s18;s19;s6s10;s20;s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s1;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7037.inp" -scrdir="/scratch/" chk=000194875.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 000194875 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 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 24 24 24 25 25 25 17 35 14 15 11 18 12 19 13 20 16 23 18 19 20 23 12 13 26 14 27 15 28 16 29 17 30 31 32 33 34 21 22 24 36 37 38 39 40 41 25 42 43 44 45 46 47 1.8103 1.3597 1.4246 1.4539 1.4563 1.3913 1.4545 1.392 1.4575 1.3858 1.4557 1.3766 1.206 1.2053 1.2089 1.2121 1.5381 1.5401 1.1223 1.544 1.12 1.5409 1.1209 1.5336 1.1211 1.5214 1.124 1.1101 1.1066 1.1093 1.1142 1.4832 1.4838 1.4813 1.1053 1.1015 1.103 1.1056 1.1016 1.1018 1.4871 1.1006 1.101 1.1137 1.1031 1.1012 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 14 11 12 13 16 3 3 3 12 12 13 4 4 4 11 11 14 5 5 5 11 11 15 2 2 2 12 12 16 2 2 2 13 13 17 6 6 6 14 14 31 1 1 1 15 15 33 3 3 7 4 4 8 5 5 9 18 18 18 36 36 37 19 19 19 39 39 40 6 6 10 20 20 20 42 42 43 23 23 23 45 45 46 1 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 35 15 18 19 20 23 12 13 26 13 26 26 11 14 27 14 27 27 11 15 28 15 28 28 12 16 29 16 29 29 13 17 30 17 30 30 14 31 32 31 32 32 15 33 34 33 34 34 7 21 21 8 22 22 9 24 24 36 37 38 37 38 38 39 40 41 40 41 41 10 25 25 42 43 44 43 44 44 45 46 47 46 47 47 100.6603 120.0611 118.3018 118.2355 119.9964 117.8656 106.759 103.6621 109.9672 114.7745 110.5411 110.7795 106.8905 105.295 109.9027 113.0619 110.424 111.0323 102.1905 111.3405 108.6983 114.0404 110.5346 109.7375 108.5711 113.7005 100.5969 112.3261 111.3642 109.7215 115.8971 103.855 101.6308 115.041 107.9864 111.6737 107.3091 110.0278 103.7966 113.5289 111.3894 110.2933 109.9938 113.2505 107.1206 112.4387 109.2218 104.4752 121.0971 108.3118 130.5909 121.2146 108.3354 130.4495 121.0351 108.2727 130.6825 110.27 111.1755 112.6985 107.32 106.8888 108.2496 110.1367 111.1356 112.8054 107.2324 106.9438 108.3455 122.3574 108.8816 128.7413 112.5281 111.4072 110.2812 108.3633 106.2212 107.7967 110.4891 111.0927 112.5319 107.1323 107.1898 108.1731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 35 35 35 15 15 15 14 14 14 18 18 18 11 11 19 19 19 12 12 20 20 20 13 13 23 23 23 16 16 3 3 3 13 13 13 26 26 26 3 3 3 12 12 12 26 26 26 4 4 4 11 11 11 27 27 27 5 5 5 11 11 11 28 28 28 2 2 2 12 12 12 29 29 29 2 2 2 13 13 13 30 30 30 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 23 17 17 17 14 14 14 15 15 15 11 11 11 18 18 12 12 12 19 19 13 13 13 20 20 16 16 16 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 25 15 33 34 12 16 29 13 17 30 12 13 26 7 21 11 14 27 8 22 11 15 28 9 24 14 31 32 10 25 4 14 27 4 14 27 4 14 27 5 15 28 5 15 28 5 15 28 2 16 29 2 16 29 2 16 29 2 17 30 2 17 30 2 17 30 6 31 32 6 31 32 6 31 32 1 33 34 1 33 34 1 33 34 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 47 81.4169 -45.3386 -159.9849 47.5369 -78.2762 164.5267 -0.2305 126.9524 -116.9993 101.1206 -137.3069 -18.8324 4.3192 -175.8204 100.9943 -138.5112 -18.8601 5.4612 -174.7865 -146.0046 91.8639 -29.1339 6.4808 -172.5005 109.4784 -14.4849 -132.4951 7.0315 -174.45 -107.3145 137.2876 12.204 138.4392 23.0413 -102.0423 12.2682 -103.1297 131.7867 147.0991 -92.6337 31.5582 -96.8604 23.4069 147.5988 29.1874 149.4546 -86.3535 -175.1603 -48.5499 74.9787 -58.8133 67.7972 -168.6743 65.9406 -167.4489 -43.9204 78.0133 -43.3615 -168.8299 -36.9806 -158.3553 76.1763 -161.5992 77.026 -48.4423 -69.8873 51.9118 177.1377 166.3141 -71.8868 53.3391 41.8724 163.6714 -71.1027 153.6308 -79.1595 36.3326 -78.6538 48.5559 164.048 44.8794 172.0891 -72.4188 104.0495 -137.0422 -15.3025 -76.108 42.8004 164.5401 102.6536 -138.6582 -16.7466 -77.6247 41.0635 162.975 -55.1044 -177.0392 63.3001 126.0467 4.1118 -115.5489 110.3579 -130.8791 -9.4169 -71.2467 47.5163 168.9785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 248 282 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 17084 LenP2D= 52532. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.41D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 248 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00083 0.00264 0.00350 0.00478 0.00515 0.00628 0.00880 0.00989 0.00997 0.01196 0.01441 0.01498 0.01591 0.01859 0.02054 0.02755 0.02847 0.03005 0.03438 0.03913 0.04094 0.04150 0.04313 0.04440 0.04568 0.04693 0.04755 0.05041 0.05222 0.05424 0.05507 0.05660 0.05728 0.06349 0.06982 0.07363 0.07380 0.07409 0.07450 0.07524 0.07547 0.07576 0.07684 0.07779 0.07814 0.07868 0.08117 0.08829 0.11232 0.11439 0.13311 0.13615 0.13668 0.14228 0.15384 0.15994 0.15997 0.15998 0.16003 0.16005 0.16023 0.16084 0.16164 0.16408 0.16528 0.16597 0.16705 0.16850 0.17401 0.19304 0.20687 0.21967 0.22531 0.23160 0.23779 0.24465 0.24721 0.24926 0.24993 0.25004 0.25040 0.25095 0.25161 0.25228 0.25513 0.26008 0.26717 0.27636 0.28359 0.29248 0.29827 0.30918 0.31169 0.31382 0.31446 0.31503 0.31650 0.32076 0.32192 0.32477 0.32745 0.32976 0.33082 0.33090 0.33179 0.33277 0.33361 0.33398 0.33484 0.33508 0.33525 0.33540 0.33588 0.33638 0.33860 0.34172 0.34435 0.34678 0.36184 0.36659 0.37418 0.37458 0.38720 0.39671 0.45986 0.47080 0.47381 0.48657 0.50984 0.60322 0.88857 0.98842 1.01180 1.02098 RFO step: Lambda=-1.11895188D-07. 1 2 3 0.00125031 0.00000112 0.00000000 0.00000077 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 3.56970 2.62714 2.79700 2.81126 2.81718 2.66651 2.80799 2.67055 2.81370 2.65661 2.81036 2.64463 2.36205 2.35996 2.36744 2.36468 2.92222 2.92181 2.08851 2.92136 2.09145 2.91272 2.08896 2.90960 2.08943 2.89739 2.10194 2.07958 2.08158 2.07997 2.08048 2.84709 2.84724 2.84746 2.09011 2.07882 2.08022 2.08984 2.07835 2.08105 2.85771 2.08800 2.07699 2.08627 2.08831 2.07807 2.08206 1.65946 2.04941 2.04712 2.05047 2.07665 2.05507 1.89078 1.84507 1.90471 1.96972 1.92445 1.92627 1.91613 1.85971 1.89781 1.98357 1.89388 1.91117 1.84543 1.94549 1.90887 1.94288 1.91217 1.90798 1.93212 1.93230 1.83105 1.99079 1.88838 1.88089 1.96711 1.82134 1.90430 2.02631 1.84732 1.89524 1.87034 1.90926 1.85126 1.96058 1.92146 1.94610 1.97114 1.91926 1.83918 1.94733 1.89112 1.89081 2.14355 1.92209 2.21713 2.14517 1.91927 2.21832 2.14323 1.91999 2.21996 1.88570 1.92004 1.94246 1.89661 1.88435 1.93315 1.88585 1.92007 1.94234 1.89929 1.88337 1.93149 2.16235 1.91989 2.20094 1.91857 1.91497 1.90992 1.90809 1.87317 1.93872 1.90403 1.91804 1.93313 1.90164 1.87671 1.92943 1.39918 -0.78856 -2.82280 0.38042 -1.84508 2.41361 0.59410 2.80758 -1.45265 1.64620 -2.52130 -0.44951 0.07879 -3.03378 1.67592 -2.45208 -0.39361 0.08659 -3.02568 -2.47050 1.69892 -0.41298 0.02060 -3.12097 1.94269 -0.18709 -2.28819 0.12801 -3.01160 -1.59641 2.60607 0.47555 2.64996 0.56926 -1.56126 0.48692 -1.59379 2.55888 2.49796 -1.66977 0.44264 -1.72149 0.39396 2.50638 0.44055 2.55600 -1.61477 -3.10344 -0.91041 1.18233 -0.99083 1.20220 -2.98824 1.13009 -2.96007 -0.86732 1.05135 -1.04799 3.13151 -1.00455 -3.10389 1.07562 -3.11942 1.06443 -1.03925 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0.00004 0.00010 0.00014 0.00010 0.00019 0.00017 0.00031 0.00012 0.00010 0.00024 0.00005 0.00003 0.00016 0.00023 0.00023 0.00025 0.00020 0.00019 0.00021 0.00022 0.00021 0.00023 0.00170 0.00158 0.00159 0.00201 0.00189 0.00190 0.00293 0.00273 0.00276 0.00265 0.00246 0.00249 -0.00006 -0.00006 -0.00002 -0.00014 -0.00014 -0.00010 -0.00102 -0.00084 -0.00118 -0.00152 -0.00134 -0.00169 0.00023 0.00000 0.00022 0.00005 0.00017 -0.00005 0.00004 0.00003 0.00009 0.00014 0.00009 -0.00038 -0.00002 -0.00004 -0.00006 0.00010 0.00004 -0.00009 -0.00001 -0.00009 -0.00001 0.00009 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00005 0.00002 -0.00003 -0.00002 0.00002 0.00000 -0.00001 0.00003 -0.00002 0.00009 0.00001 0.00001 -0.00001 -0.00006 0.00003 0.00003 0.00002 -0.00013 -0.00008 0.00005 -0.00009 0.00017 -0.00006 -0.00004 -0.00006 -0.00001 -0.00001 0.00017 0.00005 -0.00004 -0.00004 -0.00006 -0.00010 0.00020 0.00005 -0.00012 -0.00003 0.00000 0.00006 0.00004 0.00003 -0.00010 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-0.00015 0.00006 -0.00003 -0.00026 -0.00005 -0.00014 -0.00030 -0.00029 -0.00021 -0.00019 -0.00018 -0.00010 -0.00033 -0.00032 -0.00025 0.00083 0.00068 0.00089 0.00065 0.00049 0.00070 0.00076 0.00061 0.00082 0.00091 0.00090 0.00081 0.00113 0.00112 0.00103 0.00250 0.00238 0.00237 0.00232 0.00220 0.00218 -0.00109 -0.00103 -0.00107 -0.00128 -0.00121 -0.00126 0.00032 0.00039 -0.00008 -0.00030 -0.00023 -0.00070 3.56993 2.62714 2.79721 2.81132 2.81736 2.66646 2.80803 2.67058 2.81378 2.65675 2.81045 2.64425 2.36203 2.35992 2.36739 2.36478 2.92226 2.92172 2.08850 2.92127 2.09143 2.91282 2.08894 2.90963 2.08942 2.89739 2.10192 2.07959 2.08156 2.07995 2.08047 2.84714 2.84726 2.84743 2.09008 2.07884 2.08022 2.08983 2.07838 2.08103 2.85780 2.08800 2.07701 2.08626 2.08824 2.07810 2.08208 1.65948 2.04928 2.04704 2.05052 2.07657 2.05524 1.89072 1.84503 1.90465 1.96971 1.92444 1.92645 1.91618 1.85967 1.89777 1.98351 1.89377 1.91137 1.84548 1.94537 1.90884 1.94288 1.91223 1.90801 1.93215 1.93220 1.83104 1.99070 1.88851 1.88094 1.96706 1.82129 1.90436 2.02619 1.84744 1.89530 1.87039 1.90922 1.85117 1.96060 1.92145 1.94615 1.97110 1.91920 1.83907 1.94728 1.89127 1.89093 2.14357 1.92208 2.21712 2.14517 1.91926 2.21833 2.14322 1.91991 2.22006 1.88575 1.92001 1.94246 1.89658 1.88441 1.93309 1.88591 1.92007 1.94236 1.89916 1.88344 1.93147 2.16246 1.92009 2.20063 1.91853 1.91502 1.90998 1.90803 1.87318 1.93870 1.90426 1.91787 1.93311 1.90167 1.87693 1.92917 1.39838 -0.78921 -2.82350 0.38035 -1.84497 2.41371 0.59427 2.80754 -1.45262 1.64603 -2.52153 -0.44958 0.07836 -3.03400 1.67600 -2.45208 -0.39341 0.08644 -3.02600 -2.46993 1.69953 -0.41232 0.02042 -3.12133 1.94476 -0.18507 -2.28616 0.12783 -3.01238 -1.59640 2.60614 0.47547 2.65006 0.56942 -1.56124 0.48680 -1.59384 2.55868 2.49815 -1.66970 0.44281 -1.72140 0.39393 2.50644 0.44075 2.55608 -1.61460 -3.10357 -0.91072 1.18213 -0.99096 1.20189 -2.98845 1.12993 -2.96041 -0.86756 1.05118 -1.04795 3.13147 -1.00470 -3.10383 1.07559 -3.11968 1.06438 -1.03939 -1.13096 0.96640 -3.13671 2.95940 -1.22643 0.95366 0.86230 2.95966 -1.14344 2.89880 -1.21206 0.86826 -1.20840 0.96393 3.04425 0.86946 3.04178 -1.16108 1.48028 -2.73502 -0.58574 -1.63054 0.43734 2.58663 1.42325 -2.78881 -0.64162 -1.68766 0.38346 2.53066 -1.16597 3.01841 0.88708 1.97546 -0.12335 -2.25468 1.34246 -2.85680 -0.72033 -1.79771 0.28621 2.42268 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.007810 0.001250 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.960285e-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 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 21 21 21 22 22 22 23 24 24 24 25 25 25 17 35 14 15 11 18 12 19 13 20 16 23 18 19 20 23 12 13 26 14 27 15 28 16 29 17 30 31 32 33 34 21 22 24 36 37 38 39 40 41 25 42 43 44 45 46 47 1.889 1.3902 1.4801 1.4877 1.4908 1.4111 1.4859 1.4132 1.4889 1.4058 1.4872 1.3995 1.2499 1.2488 1.2528 1.2513 1.5464 1.5462 1.1052 1.5459 1.1067 1.5413 1.1054 1.5397 1.1057 1.5332 1.1123 1.1005 1.1015 1.1007 1.1009 1.5066 1.5067 1.5068 1.106 1.1001 1.1008 1.1059 1.0998 1.1012 1.5122 1.1049 1.0991 1.104 1.1051 1.0997 1.1018 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 17 14 11 12 13 16 3 3 3 12 12 13 4 4 4 11 11 14 5 5 5 11 11 15 2 2 2 12 12 16 2 2 2 13 13 17 6 6 6 14 14 31 1 1 1 15 15 33 3 3 7 4 4 8 5 5 9 18 18 18 36 36 37 19 19 19 39 39 40 6 6 10 20 20 20 42 42 43 23 23 23 45 45 46 1 2 3 4 5 6 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 35 15 18 19 20 23 12 13 26 13 26 26 11 14 27 14 27 27 11 15 28 15 28 28 12 16 29 16 29 29 13 17 30 17 30 30 14 31 32 31 32 32 15 33 34 33 34 34 7 21 21 8 22 22 9 24 24 36 37 38 37 38 38 39 40 41 40 41 41 10 25 25 42 43 44 43 44 44 45 46 47 46 47 47 95.0803 117.4225 117.2914 117.4834 118.9835 117.7468 108.334 105.7147 109.1321 112.8569 110.2626 110.3674 109.7859 106.5535 108.7367 113.6505 108.5112 109.5017 105.7354 111.4683 109.37 111.3186 109.5592 109.3189 110.7026 110.7126 104.9113 114.0641 108.196 107.767 112.7074 104.3551 109.1082 116.099 105.8435 108.5895 107.1625 109.3924 106.0694 112.3328 110.0918 111.5031 112.9379 109.9654 105.3771 111.5738 108.3531 108.3355 122.8163 110.1277 127.0322 122.9094 109.966 127.1002 122.7982 110.0074 127.1943 108.0428 110.01 111.2947 108.6676 107.9653 110.7611 108.051 110.012 111.288 108.8212 107.9089 110.6665 123.8937 110.0014 126.1048 109.9259 109.7195 109.4303 109.3256 107.3248 111.0804 109.0926 109.8957 110.7602 108.9558 107.5274 110.5485 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 35 35 35 15 15 15 14 14 14 18 18 18 11 11 19 19 19 12 12 20 20 20 13 13 23 23 23 16 16 3 3 3 13 13 13 26 26 26 3 3 3 12 12 12 26 26 26 4 4 4 11 11 11 27 27 27 5 5 5 11 11 11 28 28 28 2 2 2 12 12 12 29 29 29 2 2 2 13 13 13 30 30 30 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 6 6 6 10 10 1 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 23 23 23 23 23 17 17 17 14 14 14 15 15 15 11 11 11 18 18 12 12 12 19 19 13 13 13 20 20 16 16 16 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 21 21 22 22 22 22 22 22 24 24 24 24 24 24 25 25 25 25 25 15 33 34 12 16 29 13 17 30 12 13 26 7 21 11 14 27 8 22 11 15 28 9 24 14 31 32 10 25 4 14 27 4 14 27 4 14 27 5 15 28 5 15 28 5 15 28 2 16 29 2 16 29 2 16 29 2 17 30 2 17 30 2 17 30 6 31 32 6 31 32 6 31 32 1 33 34 1 33 34 1 33 34 36 37 38 36 37 38 39 40 41 39 40 41 42 43 44 42 43 44 45 46 47 45 46 80.167 -45.1811 -161.7346 21.7963 -105.7156 138.2896 34.0392 160.8626 -83.2305 94.3201 -144.4597 -25.7548 4.5145 -173.8228 96.0234 -140.494 -22.552 4.9612 -173.3587 -141.5495 97.3411 -23.6618 1.1805 -178.8185 111.3081 -10.7193 -131.1035 7.3347 -172.5517 -91.4676 149.317 27.2469 151.8316 32.6162 -89.4539 27.8982 -91.3172 146.6128 143.1225 -95.671 25.3615 -98.6341 22.5724 143.6049 25.2416 146.448 -92.5194 -177.8141 -52.1629 67.7427 -56.7705 68.8808 -171.2136 64.7492 -169.5996 -49.694 60.2377 -60.0454 179.4225 -57.5565 -177.8395 61.6283 -178.7296 60.9874 -59.5448 -64.7822 55.3872 -179.7077 169.5719 -70.2587 54.6463 49.4254 169.5948 -65.5002 166.041 -69.4849 49.6967 -69.2731 55.201 174.3826 49.7725 174.2465 -66.5718 84.7613 -156.7566 -33.6066 -93.4882 24.9939 148.1438 81.4027 -159.9238 -36.8976 -96.8288 21.8447 144.8709 -66.7424 173.0009 50.8873 113.2587 -6.9981 -129.1117 76.8992 -163.7051 -41.267 -102.9841 16.4116 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.22009999999983 AuxInfo=1/0/N:25,22,24,21,16,17,23,19,20,18,14,15,12,13,11,10,8,9,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47SOOOOOO1O1O1O1CCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s2s12;s2s13;s6s14;s1s15;s3s7;s4s8;s5s9;s18;s19;s6s10;s20;s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s1;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.922095 0.000000 5.218253 3.778965 0.000000 6.859286 3.638515 3.271695 0.000000 3.886849 3.184402 3.495995 3.949935 0.000000 5.924925 2.972330 5.850263 4.007741 3.957978 0.000000 7.138866 5.580277 2.263526 3.464953 4.477650 6.872209 0.000000 8.017410 4.917151 3.473210 2.264888 5.721844 5.983533 3.446397 0.000000 3.093850 4.718646 4.654570 6.098512 2.260386 5.833529 5.710257 7.604601 0.000000 4.756083 3.572271 6.286418 5.417920 3.336041 2.269391 7.432560 7.486004 4.474802 0.000000 4.892939 2.934035 1.456333 2.404412 2.333315 4.521541 2.717551 3.557324 4.048157 4.967568 0.000000 5.561623 2.411372 2.403855 1.454451 3.266126 3.787866 3.548976 2.718579 5.252494 4.904875 1.538118 0.000000 3.421616 2.538757 2.356351 3.687318 1.457530 4.387830 3.958445 5.000507 2.750131 4.172814 1.540112 2.592893 0.000000 5.134196 1.424643 3.666371 2.384157 3.203512 2.408220 4.990549 3.981734 5.216531 3.700324 2.571070 1.544019 2.844685 0.000000 2.734128 1.453908 3.236559 4.205258 2.476588 3.966677 5.196106 5.412810 3.499289 3.818088 2.584568 2.869352 1.540926 2.493708 0.000000 5.530741 2.477494 4.535299 2.765365 2.882109 1.455718 5.426671 4.870753 5.014903 2.722102 3.153742 2.556361 3.256316 1.533607 3.241411 0.000000 1.810305 2.342656 4.649572 5.471688 2.897406 4.126831 6.515488 6.880480 3.233772 3.229202 3.923219 4.249429 2.583382 3.507508 1.521440 3.819823 0.000000 6.466293 5.087727 1.391302 3.669715 4.430271 6.872303 1.206037 3.394226 5.502587 7.391763 2.444982 3.304030 3.547419 4.751533 4.603464 5.477344 5.983023 0.000000 7.957900 4.750734 3.666660 1.392036 5.187941 5.271043 3.379225 1.205341 7.230213 6.801857 3.303292 2.443133 4.761605 3.579185 5.303317 4.122908 6.677258 3.646181 0.000000 3.671980 4.249974 4.522879 5.308032 1.385778 4.864924 5.402889 7.054804 1.208929 3.591127 3.582006 4.638217 2.462593 4.491826 3.310969 4.028312 3.171758 5.369773 6.524273 0.000000 7.008457 5.975887 2.330734 4.909040 5.661821 8.096166 2.445853 4.069004 6.421486 8.609129 3.703986 4.416918 4.586090 5.836336 5.423599 6.759694 6.792027 1.483204 4.663024 6.500996 0.000000 9.138574 5.936044 4.897177 2.332177 5.977775 5.826371 4.037389 2.444439 8.066024 7.413887 4.409140 3.702335 5.843055 4.628709 6.515875 4.763753 7.793791 4.649348 1.483826 7.240870 5.715262 0.000000 5.464368 3.433355 6.526378 5.173591 4.041312 1.376603 7.682877 7.185293 5.493813 1.212066 5.199205 4.766134 4.662779 3.367987 4.123807 2.426403 3.767257 7.636114 6.500959 4.588322 8.843648 7.082826 0.000000 4.808957 5.072794 5.715071 5.818759 2.324187 4.799605 6.273879 7.810473 2.447537 3.278604 4.584668 5.432750 3.707214 5.091776 4.438725 4.188028 4.118337 6.458140 7.089258 1.481294 7.710460 7.562095 4.354043 0.000000 6.402151 4.439007 7.841033 6.327791 5.506666 2.330575 9.066427 8.221643 6.821415 2.436531 6.563457 5.954803 6.036796 4.458158 5.286156 3.699130 4.781917 8.983271 7.574198 5.984802 10.141182 8.112740 1.487128 5.677750 0.000000 5.610061 3.816100 2.120584 2.393031 2.359091 4.767714 2.286687 3.769515 4.127680 5.153745 1.122346 2.199298 2.204105 3.199405 3.494221 3.321245 4.651802 2.532480 3.250703 3.507163 3.981495 4.028898 5.454603 4.279150 6.878248 0.000000 5.858538 2.743008 2.387969 2.116358 4.178272 4.578765 3.755014 2.283993 5.956777 5.785666 2.196038 1.120017 3.208862 2.209009 3.230296 3.520552 4.697217 3.247037 2.527891 5.502937 4.037021 3.978629 5.570680 6.429341 6.635261 3.011923 0.000000 3.189252 3.459452 2.399771 4.568823 2.104362 5.474936 3.995378 5.596268 2.376078 5.016751 2.199880 3.488970 1.120907 3.921465 2.190320 4.366748 2.988552 3.452875 5.488785 2.576845 4.270908 6.582729 5.636583 4.011360 6.996117 2.738360 3.917062 0.000000 5.885115 1.968241 4.453765 2.785041 4.312311 2.521942 5.747370 4.031999 6.287701 4.263932 3.538124 2.214076 3.906790 1.121125 3.322068 2.183865 4.234547 5.480140 3.727913 5.573072 6.450740 4.743278 3.630799 6.101879 4.400512 4.173689 2.480685 4.946057 0.000000 2.828014 2.009050 3.095460 4.641938 3.418001 4.883903 5.290065 5.388725 4.133961 4.888121 2.954679 3.199611 2.169708 3.114003 1.124047 4.169776 2.200332 4.473836 5.528455 4.187962 5.002431 6.872566 5.114173 5.440433 6.161757 4.006850 3.175979 2.428359 3.748030 0.000000 4.970189 2.756636 4.418043 3.287721 1.962175 2.111464 5.272901 5.428555 4.034114 2.268273 2.983582 2.956775 2.742541 2.223403 3.013194 1.110090 3.392576 5.359081 4.677266 2.977772 6.684404 5.294069 2.501599 3.083441 3.962368 3.007932 4.002911 3.769890 3.123746 4.070729 0.000000 6.561574 3.427447 4.845653 2.375048 3.513566 2.027793 5.296940 4.570505 5.732860 3.538179 3.484279 2.777303 3.963047 2.194157 4.197707 1.106581 4.893191 5.554725 3.627438 4.672807 6.904066 3.967328 3.160191 4.669279 4.293959 3.378182 3.755230 5.042771 2.613931 5.060300 1.819040 0.000000 2.468445 2.785211 5.093725 5.501709 2.520331 3.680618 6.687988 7.197424 2.931319 2.305758 4.120437 4.485894 2.801827 3.625305 2.198575 3.469032 1.109303 6.343252 6.810542 2.592223 7.322931 7.764938 3.094903 3.224449 4.211264 4.619116 5.151075 3.322735 4.420588 3.135861 2.839827 4.512957 0.000000 2.388799 2.389215 5.389693 5.901422 3.852653 4.043417 7.337349 7.246221 4.313431 3.336233 4.674066 4.676853 3.512088 3.678465 2.161611 4.081553 1.114243 6.763041 7.085295 4.198325 7.515677 8.224991 3.608212 4.974043 4.319133 5.473955 5.008258 4.005465 4.136317 2.615316 3.893958 5.185366 1.757843 0.000000 1.359680 4.493347 5.062518 6.848124 3.378553 6.214114 6.685806 8.116521 1.919901 4.847166 4.709587 5.687514 3.200260 5.459537 3.150602 5.629407 2.456948 6.150893 7.957150 2.790619 6.782226 9.024855 5.753345 3.981054 6.866931 5.200642 6.136628 2.726837 6.378707 3.444006 4.856246 6.560601 2.675502 3.362240 0.000000 7.797635 6.338414 2.964699 4.969980 6.411386 8.403934 2.912842 3.635261 7.380667 9.171795 4.255850 4.623974 5.313943 6.084740 6.006953 7.105748 7.450595 2.134795 4.440455 7.372520 1.105255 5.471366 9.274660 8.536078 10.505901 4.558774 4.054961 5.154860 6.533147 5.537536 7.190453 7.159745 8.013754 8.071515 7.692298 0.000000 7.605515 6.926707 3.187437 5.748421 6.230090 8.967609 2.760428 4.957654 6.750617 9.344690 4.483083 5.361543 5.277430 6.785572 6.256221 7.590739 7.543710 2.143272 5.472508 6.915758 1.101535 6.358372 9.667730 8.099667 11.013188 4.572133 5.083632 4.811765 7.461691 5.872892 7.413654 7.697698 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2.807419 3.217884 2.588756 3.440981 1.539697 3.491573 0.000000 1.889001 2.386408 4.625982 5.696164 3.087479 4.800943 6.647200 6.695307 3.353486 4.326676 3.956157 4.270229 2.608802 3.757564 1.533233 4.453598 0.000000 6.327619 5.311583 1.411054 3.474028 4.573662 6.886995 1.249946 3.155460 5.655546 7.460825 2.478424 3.300135 3.655276 4.777170 4.669893 5.447874 6.011280 0.000000 7.781528 4.867484 3.498363 1.413196 5.479971 5.472745 3.137772 1.248838 7.450279 7.012744 3.340033 2.478564 4.800103 3.644639 5.190931 4.270342 6.716680 3.341579 0.000000 4.003866 4.097944 4.568664 5.652833 1.405819 5.099144 5.617824 7.208352 1.252797 3.763859 3.646761 4.722791 2.494358 4.572396 3.390689 4.329596 3.404063 5.484958 6.820485 0.000000 6.826892 6.364413 2.392503 4.700696 5.843463 8.219418 2.469939 3.660518 6.585293 8.824878 3.782968 4.474370 4.753169 5.971030 5.583558 6.822800 6.832544 1.506614 4.243546 6.637280 0.000000 9.161640 6.111781 4.723189 2.391939 6.446756 6.138406 3.646994 2.469768 8.486188 7.731915 4.507367 3.779110 6.002529 4.753763 6.533362 4.999806 8.042479 4.247307 1.506695 7.750644 5.119327 0.000000 6.458655 3.393469 6.699651 5.334045 4.067982 1.399478 7.583430 7.401845 5.781459 1.251333 5.259293 4.828032 4.822448 3.427314 4.471124 2.471472 4.640153 7.676174 6.701258 4.750410 9.020726 7.398993 0.000000 5.304786 4.955216 5.801560 6.324196 2.386696 5.123767 6.469624 8.166264 2.474330 3.346077 4.712171 5.626674 3.791199 5.261912 4.599767 4.577781 4.530188 6.574842 7.587607 1.506809 7.837688 8.319052 4.524070 0.000000 7.316501 4.365734 8.029010 6.528208 5.492243 2.386035 9.001877 8.486278 7.020853 2.466341 6.631472 6.037499 6.151312 4.532274 5.548907 3.777318 5.499629 9.052478 7.827947 6.076613 10.351569 8.502534 1.512237 5.792440 0.000000 5.613276 3.744554 2.126947 2.526421 2.427254 4.693379 2.370646 3.953277 4.232077 5.016889 1.105193 2.190088 2.191233 3.105892 3.438142 3.233916 4.723280 2.560116 3.437174 3.574118 4.035409 4.287602 5.330595 4.387256 6.786595 0.000000 5.447756 2.778473 2.462618 2.118818 4.138358 4.594644 3.861319 2.346887 5.870636 5.847840 2.168615 1.106746 3.056872 2.181076 2.909376 3.523918 4.399133 3.347894 2.541919 5.442657 4.202165 4.020025 5.594026 6.495687 6.671069 3.032187 0.000000 3.048915 3.462807 2.413576 4.636314 2.128550 5.621866 4.225943 5.429817 2.416381 5.277544 2.181043 3.440895 1.105428 3.941732 2.173724 4.536640 2.873194 3.588710 5.445676 2.585694 4.454662 6.658022 5.813556 4.049892 7.120883 2.747260 3.727116 0.000000 6.084753 2.062880 4.539346 2.712160 4.326246 2.558318 5.607863 4.081181 6.390392 4.414325 3.515442 2.163308 3.905759 1.105678 3.315583 2.152245 4.437169 5.448525 3.697596 5.644079 6.532478 4.752992 3.735312 6.286022 4.544529 4.058023 2.425810 4.925611 0.000000 2.941833 2.129244 3.005027 4.314479 3.426676 4.998428 5.215096 4.751457 4.319253 5.380068 2.747565 2.838129 2.132858 2.987211 1.112299 4.235077 2.162253 4.400475 5.022305 4.297254 5.064015 6.469483 5.425793 5.606220 6.423854 3.804915 2.556713 2.447231 3.555285 0.000000 5.760997 2.740240 4.518371 3.386821 2.224749 2.123566 5.119822 5.555590 4.475092 2.326143 3.027743 2.959203 2.980742 2.206665 3.359232 1.100465 4.174984 5.320231 4.795187 3.354499 6.744427 5.513875 2.521050 3.499531 4.009789 2.861574 3.974848 4.005952 3.085678 4.261895 0.000000 7.130636 3.436934 4.908786 2.489717 3.835052 2.081332 5.069063 4.777753 6.163791 3.616700 3.558342 2.804898 4.161477 2.179281 4.398223 1.101524 5.488973 5.447344 3.803464 5.089873 6.849910 4.242945 3.217061 5.236538 4.408480 3.353987 3.766445 5.221154 2.522438 5.019041 1.820175 0.000000 2.489918 2.722512 5.171402 5.992087 2.768109 4.504819 6.964766 7.302596 2.944980 3.539326 4.282590 4.679667 2.861835 3.983429 2.191652 4.292383 1.100675 6.489357 7.152974 2.821199 7.454622 8.368584 4.061718 3.699854 4.940413 4.838168 5.033628 3.208080 4.743612 3.092287 3.831001 5.363631 0.000000 2.425561 2.505497 5.347718 6.114530 4.036995 4.877532 7.423221 7.012862 4.421609 4.644916 4.697309 4.694949 3.525613 3.982769 2.150788 4.793315 1.100943 6.752619 7.093750 4.430279 7.511327 8.449525 4.723542 5.431478 5.312987 5.536283 4.677973 3.874077 4.412722 2.514007 4.721641 5.840850 1.784928 0.000000 1.390222 4.495071 4.820600 6.918183 3.496134 6.728417 6.714567 7.721401 2.078307 5.747822 4.591047 5.574099 3.136624 5.568725 3.170772 6.086777 2.442568 6.011349 7.814750 3.015755 6.617520 9.086421 6.450285 4.327354 7.479085 5.145031 5.739412 2.520347 6.452273 3.511078 5.471116 7.010250 2.582730 3.338389 0.000000 7.257276 6.459399 2.838640 4.607964 6.421448 8.314797 2.999937 3.055405 7.357980 9.184713 4.161530 4.479812 5.239286 5.988467 5.837064 6.975427 7.154535 2.127309 3.888752 7.350382 1.106037 4.789168 9.234837 8.559242 10.487908 4.538246 3.999397 5.084027 6.372618 5.191344 7.068830 6.946208 7.863626 7.700916 7.235510 0.000000 7.722103 7.339400 3.309179 5.392513 6.538113 9.026188 2.672469 4.377285 7.185322 9.570859 4.595656 5.358917 5.591948 6.869889 6.559657 7.586672 7.786868 2.148088 4.849705 7.243530 1.100066 5.461053 9.821552 8.358297 11.196119 4.633191 5.189336 5.244418 7.454700 6.108452 7.450215 7.522182 8.343361 8.520186 7.386504 1.792302 0.000000 6.163866 6.340901 2.503040 5.331548 5.813723 8.488628 3.295058 4.375183 6.212373 8.917536 3.983539 4.811084 4.620257 6.204006 5.357030 7.147280 6.440614 2.164778 5.036539 6.461228 1.100804 6.063844 9.177132 7.774917 10.483496 4.402238 4.456894 4.111170 6.810599 4.752584 7.001529 7.333851 7.124251 7.121382 5.990423 1.784982 1.811192 0.000000 9.285715 6.532881 4.625964 2.808944 6.358203 6.581377 3.046714 3.020054 8.280200 7.911094 4.491296 4.132230 6.010299 5.222716 6.782919 5.322499 8.278551 3.900607 2.127383 7.564000 4.808081 1.105897 7.739936 8.086845 8.954668 4.055416 4.499743 6.561940 5.427012 6.774012 5.634571 4.568648 8.544758 8.811825 9.053231 4.660263 4.965270 5.815054 0.000000 9.917695 6.918286 5.404507 3.317655 7.452186 7.039958 4.341240 2.664532 9.443328 8.744819 5.389136 4.600130 6.892978 5.597812 7.334905 5.974533 8.856801 4.833401 2.147997 8.763230 5.437046 1.099816 8.345085 9.387663 9.375688 5.267190 4.627018 7.497113 5.459785 7.145578 6.552663 5.230466 9.263260 9.202207 9.920841 4.920813 5.715736 6.413268 1.793708 0.000000 9.466782 6.086679 5.366805 2.518904 6.502028 5.604328 4.386195 3.285033 8.679576 7.310848 4.859762 3.992536 6.256512 4.637099 6.719314 4.620845 8.172928 5.056773 2.165102 7.818449 6.075410 1.101245 6.887887 8.219711 7.911186 4.565397 4.401351 7.038802 4.548110 6.797672 5.219882 3.712192 8.393363 8.534517 9.388294 5.803580 6.449299 6.976576 1.784586 1.810316 0.000000 6.145317 5.452220 5.792889 6.133672 2.707502 5.345404 6.049264 8.031276 3.141189 3.808495 4.714749 5.672810 4.120131 5.474111 5.161323 4.641560 5.356927 6.349072 7.349681 2.150846 7.669078 7.910419 4.915068 1.104921 6.261954 4.143011 6.625385 4.399598 6.506565 6.117770 3.544393 5.085817 4.625164 6.284514 5.122943 8.424491 8.075567 7.731097 7.564744 8.993309 7.794007 0.000000 5.537774 5.826505 6.638203 7.397582 3.330436 6.072272 7.354436 9.174412 2.638175 4.091016 5.662735 6.646052 4.618427 6.275399 5.357109 5.633553 5.034083 7.411838 8.640756 2.143851 8.592338 9.386649 5.320784 1.099098 6.451857 5.372988 7.464415 4.692391 7.290164 6.336597 4.569729 6.319224 4.139373 5.921158 4.454859 9.371409 9.077032 8.438498 9.120923 10.451424 9.307099 1.797959 0.000000 5.516349 4.571372 6.154065 6.201367 2.576821 4.307248 6.885523 8.191123 3.211712 2.317716 4.896465 5.526482 4.006031 4.875884 4.530208 4.030844 4.417036 7.009801 7.549457 2.143849 8.334969 8.267892 3.540817 1.104008 4.743690 4.640179 6.423550 4.502889 5.806662 5.614472 3.019158 4.745141 3.489220 5.160813 4.763805 8.951509 8.931734 8.322756 8.154673 9.340709 8.045504 1.779380 1.816515 0.000000 6.903037 4.084568 8.010845 6.693657 5.703977 2.780488 9.224950 8.445029 7.117261 3.066724 6.707323 6.037061 6.141130 4.497958 5.281590 4.113406 5.107263 9.132602 7.931096 6.309725 10.336500 8.747938 2.145069 6.246132 1.105084 7.036010 6.507743 7.074315 4.390982 6.054857 4.443080 4.858173 4.682412 4.717093 7.261193 10.412318 11.248701 10.392595 9.278878 9.563131 8.235923 6.836063 6.878257 5.256078 0.000000 7.659929 5.168416 8.761641 7.437633 5.906332 3.317069 9.722873 9.455255 7.180641 2.640115 7.348750 6.917569 6.728843 5.450009 6.197255 4.601894 5.944919 9.794031 8.776177 6.259973 11.114168 9.427980 2.151273 5.771311 1.099669 7.441387 7.594334 7.627336 5.571689 7.139956 4.626301 5.243067 5.229520 5.797347 7.731349 11.325566 11.933718 11.205132 9.809306 10.338226 8.828588 6.287107 6.275961 4.680096 1.794433 0.000000 8.243013 4.944912 8.487594 6.590465 6.200653 2.534838 9.281149 8.551322 7.916210 3.259206 7.084851 6.318229 6.817454 4.833226 6.254053 4.007341 6.386286 9.417966 7.822081 6.909370 10.733717 8.349866 2.163777 6.595106 1.101777 7.186258 6.949128 7.844763 4.658788 7.061446 4.433024 4.393568 5.909555 6.176820 8.424424 10.796386 11.557553 10.960360 8.864661 9.171104 7.650198 6.933505 7.316944 5.552459 1.780024 1.809343 0.000000 0.2342241 0.1587744 0.1195933 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= 282 282 282 283 283 MxSgAt= 47 MxSgA2= 47. 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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 47 47 47 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= 19701 NPrTT= 99380 LenC2= 16928 LenP2D= 51736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.52D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1657.71205786271 -1657.58442602413 0.127631838582 -1658.03212204741 -0.447696023279 -1658.10790935156 -0.075787304156 -1658.24658186339 -0.138672511830 -1658.25199109642 -0.005409233025 -1658.25213514132 -0.000144044903 -1658.25235500971 -0.000219868394 -1658.25236719393 -0.000012184213 -1658.25250076672 -0.000133572791 -1658.25250308847 -0.000002321749 -1658.25250206393 0.000001024535 -1658.25250365935 -0.000001595417 -1658.25250375190 -0.000000092550 -1658.25250375407 -0.000000002174 -1658.25250375413 -0.000000000063 -1658.25250375420 -0.000000000068 -1658.25250375 17 1.653194053734e+03 -9.329194330068e+03 3.302988477588e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 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. -5.11573749e-01 1.61417017e+00 5.66701859e-02 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 16 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002815863 -0.041785982 -0.000625782 -0.017741979 -0.005585258 -0.003895312 0.000106500 -0.016202300 -0.009848117 -0.005593002 0.009706950 0.011456369 -0.007902204 0.012485087 0.003620489 -0.011809759 0.005113555 -0.011823506 0.014989332 0.063013094 0.024809998 0.025997281 -0.024234475 -0.059691674 0.037981247 -0.051758669 0.013198663 0.035753691 -0.027753660 0.046154986 0.002794439 -0.006307539 0.000090567 -0.008633152 -0.000071363 -0.001801714 0.007600019 -0.000663586 -0.000837831 -0.001959986 0.011529722 -0.012368943 0.003093132 -0.009064235 -0.012790682 0.004124641 0.014399204 0.003768596 -0.011679378 0.008516392 0.003994286 -0.010175326 -0.047801285 -0.018861061 -0.020384004 0.019705579 0.043908520 -0.026135049 0.042237213 -0.005178005 0.016071494 -0.007924425 -0.014251631 0.001106284 0.022597166 -0.000013275 -0.031893760 0.023344006 -0.033103465 -0.011187801 0.004074919 0.023583207 -0.021203652 -0.003478723 0.002014404 -0.005206926 -0.008818145 -0.004970945 -0.001535756 0.000632745 0.009592375 -0.008368468 0.004821480 -0.003498991 0.009161039 0.008939933 0.006530454 0.003342912 -0.000585269 0.014212329 -0.003310304 0.002618344 -0.008177558 0.004424027 -0.004111584 -0.002565075 0.003107005 -0.002414108 -0.004365724 0.009776386 0.000670765 -0.001221520 0.005329135 0.007470148 0.006132638 -0.000444232 0.002333630 0.000781477 0.000783947 0.002731682 0.000438966 -0.002321971 0.002598240 0.002732181 0.001070037 -0.001605834 -0.001291790 0.001448580 -0.000613235 -0.002201931 0.000095821 -0.003892286 -0.000665259 0.002299964 0.001146888 -0.002864598 0.002032758 -0.001125709 -0.000940225 0.005569030 -0.001348583 -0.002892334 0.001298074 -0.002168646 0.000893041 0.001123095 -0.001424013 0.002564503 0.004190970 0.000052170 0.000268897 0.063013094 0.016131493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1658.29295072305 -1658.29298453313 -0.000033810076 -1658.29318481732 -0.000200284194 -1658.29317880327 0.000006014046 -1658.29318778439 -0.000008981114 -1658.29318790469 -0.000000120303 -1658.29318827275 -0.000000368061 -1658.29318827793 -0.000000005180 -1658.29318827866 -0.000000000725 -1658.29318827887 -0.000000000210 -1658.29318827883 0.000000000035 -1658.29318828 11 1.651629098117e+03 -9.204663624813e+03 3.241697607703e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 295880 IEndB= 295880 NGot= 939524096 MDV= 939336363 LenX= 939336363 LenY= 939244718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 1 S 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S 0.74102 1.22741 0.97681 1.00975 1.06716 0.88134 1.79553 1.79854 1.80260 0.21166 0.21152 0.21025 0.65989 0.69387 0.75454 0.54933 0.70373 0.75293 1.13240 0.85932 0.94385 0.93222 1.08475 0.98319 1.33580 0.33032 0.21524 0.45742 1.13243 0.85924 0.95083 0.91137 1.04044 1.17741 1.19317 0.24707 0.36493 0.39855 1.13241 0.85925 0.94821 0.92037 1.22863 1.04491 1.14027 0.42659 0.26979 0.31510 1.13240 0.85927 0.94657 0.91679 1.24392 1.20749 0.96801 0.44430 0.41025 0.15633 1.13241 0.85930 0.95135 0.89284 1.07165 1.21043 1.13404 0.28520 0.40609 0.30904 1.13253 0.85916 0.97386 0.86776 1.22662 1.06067 1.09218 0.42164 0.25280 0.36929 1.13253 0.85916 0.97458 0.86666 1.04557 1.21613 1.11705 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-0.274513 -0.275431 -0.285526 -0.285327 -0.252341 -0.256495 -0.248936 -0.258659 -0.261203 -0.105343 -0.097839 -0.125384 -0.052093 0.055668 -0.358458 -0.819528 0.335870 0.318519 0.329690 -0.768177 -0.765468 0.311240 -0.783213 -0.752622 0.297905 0.299002 0.296476 0.242525 0.241082 0.287910 0.249162 0.287632 0.300912 0.136832 0.273549 0.244256 0.251253 0.275970 0.245750 0.246141 0.244196 0.243541 0.311479 0.256119 0.242836 0.248909 0.00000 -4.77643647e-01 1.45055984e+00 -1.92287717e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2140 3.6870 -0.4887 3.9123 -141.8856 -166.5192 -155.1129 -0.1643 -5.0720 1.0126 12.6203 -12.0133 -0.6070 -0.1643 -5.0720 1.0126 -33.3226 297.1416 9.4357 -24.3378 34.3480 -20.0748 5.3936 73.9007 -52.8744 9.7767 -3905.0797 -4536.9725 -3891.7628 -85.5617 559.4983 -21.0656 896.1755 907.1976 959.8283 -1482.9517 -1327.2172 -1297.4902 334.1552 275.5004 5.4142 0 -1658.2931883 7.037E-9 2.366E-5 9.3828721,-8.9315873,-0.4512848,-0.1221542,-3.770892,0.7528108 C01 [X(C15H22O9S1)] -0.4776436 1.4505598 -0.1922877 @ -0.000000921 0.000012568 0.000033957 -0.000043937 -0.000018483 0.000011274 0.000038847 0.000005251 -0.000018846 -0.000031278 0.000005747 -0.000040448 -0.000017427 0.000013781 -0.000003948 -0.000034640 -0.000014491 0.000096570 -0.000007612 -0.000005267 -0.000017829 -0.000002800 0.000014716 0.000025946 0.000000074 0.000039316 0.000001836 -0.000007633 0.000005626 0.000049464 -0.000025296 -0.000013450 0.000022816 0.000003969 -0.000010983 0.000003140 0.000013688 0.000017305 -0.000003019 0.000046778 0.000028132 -0.000045866 0.000011827 -0.000032963 0.000004401 0.000040527 0.000014213 0.000008839 -0.000009729 0.000011318 -0.000003382 -0.000020359 -0.000017747 0.000045154 0.000034685 -0.000039160 -0.000003230 0.000004304 -0.000057683 0.000008767 -0.000000591 -0.000008655 -0.000022102 -0.000005520 -0.000001737 0.000017879 0.000012178 0.000051105 -0.000149728 -0.000023575 0.000034462 -0.000020355 -0.000002118 -0.000030671 -0.000019015 0.000003265 0.000004228 -0.000004382 0.000019441 0.000006015 0.000003185 -0.000001758 0.000000361 0.000007620 -0.000007746 -0.000000088 0.000005112 -0.000001870 -0.000001767 -0.000000873 -0.000001957 -0.000008925 0.000002514 -0.000021401 -0.000015625 -0.000011569 0.000002037 0.000003552 -0.000002403 -0.000001560 -0.000005306 0.000000614 0.000000385 0.000000198 -0.000004443 0.000007315 -0.000006061 0.000005608 0.000004514 -0.000008836 0.000006932 0.000002848 -0.000005473 0.000005138 0.000009914 -0.000003374 -0.000026434 -0.000002408 -0.000000101 -0.000012316 0.000009240 -0.000003350 -0.000003516 0.000020497 -0.000005152 0.000016597 -0.000010487 0.000003215 0.000011909 0.000008894 0.000003818 -0.000004001 0.000000102 0.000006576 0.000007038 -0.000006067 0.000019287 0.000002208 -0.000006638 0.000014557 0.000013185 356.22009999999983 AuxInfo=1/0/N:25,22,24,21,16,17,23,19,20,18,14,15,12,13,11,10,8,9,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47SOOOOOO1O1O1O1CCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s2s12;s2s13;s6s14;s1s15;s3s7;s4s8;s5s9;s18;s19;s6s10;s20;s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s1;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000194875 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 135 C1[X(C15H22O9S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 356.22009999999983 0 1 AuxInfo=1/0/N:25,22,24,21,16,17,23,19,20,18,14,15,12,13,11,10,8,9,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47SOOOOOO1O1O1O1CCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s2s12;s2s13;s6s14;s1s15;s3s7;s4s8;s5s9;s18;s19;s6s10;s20;s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s1;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1053.inp" -scrdir="/scratch/" chk=000194875-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 000194875 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 32 16 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000289 0.000087 0.099296 0.025223 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.740055e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2653.0437097317 302 700 302 100 100 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 47 47 47 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.22009999999983 AuxInfo=1/0/N:25,22,24,21,16,17,23,19,20,18,14,15,12,13,11,10,8,9,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47SOOOOOO1O1O1O1CCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s2s12;s2s13;s6s14;s1s15;s3s7;s4s8;s5s9;s18;s19;s6s10;s20;s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s1;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.114629 0.000000 5.009494 4.060584 0.000000 6.948672 3.754937 3.225019 0.000000 4.125508 2.998996 3.597733 4.275663 0.000000 6.653711 2.918834 6.002208 4.159800 4.074329 0.000000 7.160624 5.708426 2.337765 3.238482 4.683047 6.760133 0.000000 7.554124 5.054805 3.280102 2.339754 5.908884 6.209294 3.369563 0.000000 3.320869 4.654463 4.701576 6.407420 2.335349 6.137390 5.993992 7.657362 0.000000 5.985895 3.610667 6.489644 5.604352 3.360518 2.340409 7.357313 7.707585 4.826802 0.000000 4.834578 3.001226 1.490790 2.480906 2.419960 4.590627 2.787106 3.572261 4.129061 5.052960 0.000000 5.497186 2.489651 2.462525 1.485927 3.347110 3.842298 3.520573 2.792376 5.337161 5.001035 1.546374 0.000000 3.453362 2.521740 2.421085 3.810431 1.488944 4.536783 4.116458 4.943777 2.817081 4.402811 1.546154 2.576682 0.000000 5.378296 1.480108 3.794765 2.430388 3.232076 2.435924 4.926193 4.087146 5.340154 3.810934 2.588266 1.545918 2.879804 0.000000 2.859491 1.487655 3.290894 4.216931 2.504511 4.205823 5.278116 5.183430 3.606819 4.312292 2.549345 2.764489 1.541347 2.536136 0.000000 6.156001 2.484632 4.652458 2.879840 3.090825 1.487178 5.278300 5.045642 5.366275 2.807419 3.217884 2.588755 3.440981 1.539696 3.491573 0.000000 1.889002 2.386408 4.625983 5.696165 3.087479 4.800943 6.647200 6.695307 3.353486 4.326675 3.956157 4.270229 2.608802 3.757565 1.533234 4.453598 0.000000 6.327619 5.311583 1.411055 3.474029 4.573661 6.886996 1.249945 3.155460 5.655546 7.460825 2.478425 3.300136 3.655276 4.777171 4.669893 5.447874 6.011281 0.000000 7.781528 4.867484 3.498363 1.413196 5.479970 5.472745 3.137772 1.248839 7.450278 7.012744 3.340034 2.478565 4.800103 3.644639 5.190930 4.270342 6.716680 3.341580 0.000000 4.003867 4.097945 4.568665 5.652833 1.405819 5.099144 5.617825 7.208352 1.252797 3.763859 3.646761 4.722791 2.494358 4.572396 3.390690 4.329597 3.404063 5.484959 6.820485 0.000000 6.826891 6.364413 2.392503 4.700696 5.843462 8.219418 2.469939 3.660518 6.585293 8.824877 3.782968 4.474370 4.753169 5.971030 5.583558 6.822800 6.832544 1.506614 4.243546 6.637280 0.000000 9.161641 6.111782 4.723189 2.391940 6.446757 6.138407 3.646994 2.469768 8.486188 7.731915 4.507368 3.779110 6.002529 4.753764 6.533362 4.999807 8.042480 4.247307 1.506695 7.750644 5.119328 0.000000 6.458655 3.393469 6.699651 5.334045 4.067982 1.399478 7.583430 7.401844 5.781459 1.251334 5.259293 4.828031 4.822448 3.427313 4.471124 2.471471 4.640153 7.676174 6.701257 4.750410 9.020725 7.398993 0.000000 5.304786 4.955216 5.801560 6.324196 2.386697 5.123767 6.469624 8.166263 2.474330 3.346076 4.712170 5.626673 3.791199 5.261912 4.599766 4.577781 4.530188 6.574842 7.587606 1.506808 7.837688 8.319052 4.524070 0.000000 7.316502 4.365735 8.029010 6.528208 5.492244 2.386035 9.001877 8.486278 7.020853 2.466342 6.631473 6.037499 6.151312 4.532275 5.548907 3.777318 5.499630 9.052479 7.827947 6.076613 10.351569 8.502534 1.512237 5.792440 0.000000 5.613276 3.744555 2.126947 2.526422 2.427254 4.693379 2.370646 3.953277 4.232077 5.016889 1.105193 2.190088 2.191233 3.105892 3.438142 3.233917 4.723280 2.560116 3.437174 3.574118 4.035409 4.287603 5.330596 4.387256 6.786595 0.000000 5.447756 2.778474 2.462617 2.118818 4.138357 4.594644 3.861319 2.346887 5.870636 5.847840 2.168615 1.106747 3.056872 2.181076 2.909376 3.523918 4.399134 3.347895 2.541919 5.442658 4.202165 4.020026 5.594026 6.495687 6.671069 3.032188 0.000000 3.048915 3.462807 2.413576 4.636314 2.128550 5.621866 4.225943 5.429817 2.416381 5.277543 2.181043 3.440895 1.105428 3.941733 2.173724 4.536640 2.873194 3.588710 5.445676 2.585695 4.454662 6.658022 5.813556 4.049893 7.120884 2.747260 3.727116 0.000000 6.084753 2.062880 4.539345 2.712160 4.326246 2.558318 5.607863 4.081180 6.390392 4.414324 3.515442 2.163308 3.905758 1.105678 3.315583 2.152244 4.437170 5.448526 3.697596 5.644079 6.532478 4.752993 3.735311 6.286021 4.544529 4.058023 2.425811 4.925611 0.000000 2.941834 2.129244 3.005027 4.314479 3.426676 4.998428 5.215096 4.751456 4.319253 5.380067 2.747565 2.838129 2.132858 2.987211 1.112299 4.235077 2.162254 4.400475 5.022305 4.297255 5.064014 6.469483 5.425793 5.606220 6.423854 3.804915 2.556713 2.447230 3.555285 0.000000 5.760998 2.740240 4.518371 3.386821 2.224749 2.123566 5.119822 5.555589 4.475092 2.326142 3.027743 2.959202 2.980742 2.206665 3.359232 1.100465 4.174984 5.320232 4.795187 3.354499 6.744427 5.513876 2.521050 3.499531 4.009789 2.861575 3.974848 4.005952 3.085677 4.261895 0.000000 7.130636 3.436935 4.908785 2.489717 3.835052 2.081333 5.069063 4.777753 6.163791 3.616700 3.558342 2.804898 4.161477 2.179281 4.398223 1.101524 5.488973 5.447344 3.803463 5.089873 6.849910 4.242945 3.217062 5.236537 4.408481 3.353987 3.766445 5.221154 2.522437 5.019041 1.820175 0.000000 2.489919 2.722512 5.171402 5.992087 2.768109 4.504818 6.964766 7.302595 2.944979 3.539325 4.282589 4.679666 2.861835 3.983430 2.191653 4.292383 1.100675 6.489357 7.152974 2.821199 7.454622 8.368585 4.061718 3.699854 4.940413 4.838168 5.033629 3.208080 4.743612 3.092288 3.831000 5.363631 0.000000 2.425562 2.505496 5.347718 6.114529 4.036995 4.877532 7.423221 7.012861 4.421610 4.644916 4.697309 4.694949 3.525613 3.982769 2.150788 4.793315 1.100943 6.752619 7.093750 4.430280 7.511327 8.449525 4.723541 5.431479 5.312988 5.536283 4.677973 3.874077 4.412722 2.514007 4.721641 5.840850 1.784928 0.000000 1.390222 4.495071 4.820599 6.918183 3.496133 6.728417 6.714566 7.721400 2.078307 5.747822 4.591046 5.574098 3.136623 5.568726 3.170772 6.086776 2.442568 6.011349 7.814749 3.015756 6.617520 9.086421 6.450285 4.327354 7.479085 5.145030 5.739412 2.520347 6.452273 3.511078 5.471116 7.010250 2.582730 3.338389 0.000000 7.257276 6.459400 2.838640 4.607964 6.421447 8.314797 2.999937 3.055406 7.357980 9.184713 4.161530 4.479813 5.239287 5.988467 5.837064 6.975427 7.154536 2.127309 3.888753 7.350383 1.106036 4.789168 9.234837 8.559242 10.487908 4.538246 3.999397 5.084027 6.372619 5.191344 7.068831 6.946208 7.863626 7.700916 7.235509 0.000000 7.722103 7.339401 3.309179 5.392514 6.538112 9.026188 2.672469 4.377285 7.185322 9.570859 4.595657 5.358918 5.591948 6.869889 6.559657 7.586672 7.786869 2.148088 4.849705 7.243531 1.100066 5.461054 9.821552 8.358297 11.196119 4.633192 5.189336 5.244418 7.454700 6.108452 7.450215 7.522182 8.343361 8.520186 7.386504 1.792302 0.000000 6.163867 6.340902 2.503041 5.331548 5.813722 8.488628 3.295058 4.375183 6.212373 8.917536 3.983539 4.811084 4.620258 6.204007 5.357030 7.147281 6.440615 2.164778 5.036539 6.461229 1.100804 6.063844 9.177132 7.774918 10.483497 4.402238 4.456895 4.111170 6.810599 4.752585 7.001529 7.333851 7.124251 7.121383 5.990423 1.784982 1.811191 0.000000 9.285716 6.532882 4.625964 2.808944 6.358203 6.581378 3.046714 3.020054 8.280200 7.911094 4.491296 4.132231 6.010299 5.222716 6.782919 5.322499 8.278552 3.900607 2.127383 7.564001 4.808081 1.105897 7.739936 8.086845 8.954669 4.055416 4.499744 6.561941 5.427012 6.774012 5.634572 4.568648 8.544759 8.811826 9.053231 4.660264 4.965270 5.815054 0.000000 9.917696 6.918286 5.404506 3.317655 7.452186 7.039958 4.341239 2.664533 9.443328 8.744819 5.389136 4.600131 6.892978 5.597812 7.334905 5.974533 8.856801 4.833401 2.147997 8.763230 5.437046 1.099816 8.345085 9.387663 9.375688 5.267190 4.627018 7.497113 5.459785 7.145577 6.552663 5.230466 9.263260 9.202207 9.920841 4.920813 5.715736 6.413268 1.793709 0.000000 9.466783 6.086679 5.366804 2.518904 6.502027 5.604328 4.386194 3.285033 8.679575 7.310848 4.859762 3.992536 6.256512 4.637098 6.719314 4.620844 8.172928 5.056773 2.165102 7.818449 6.075410 1.101245 6.887887 8.219711 7.911186 4.565396 4.401351 7.038802 4.548110 6.797672 5.219882 3.712192 8.393363 8.534517 9.388293 5.803580 6.449299 6.976576 1.784586 1.810316 0.000000 6.145318 5.452221 5.792890 6.133672 2.707503 5.345405 6.049264 8.031275 3.141188 3.808496 4.714748 5.672809 4.120131 5.474111 5.161323 4.641561 5.356927 6.349072 7.349681 2.150846 7.669078 7.910420 4.915069 1.104922 6.261954 4.143011 6.625385 4.399599 6.506564 6.117770 3.544394 5.085818 4.625163 6.284515 5.122943 8.424491 8.075567 7.731098 7.564744 8.993309 7.794006 0.000000 5.537775 5.826506 6.638203 7.397583 3.330436 6.072273 7.354437 9.174412 2.638175 4.091016 5.662735 6.646052 4.618427 6.275400 5.357110 5.633554 5.034083 7.411838 8.640756 2.143851 8.592338 9.386649 5.320784 1.099099 6.451858 5.372988 7.464416 4.692391 7.290164 6.336598 4.569730 6.319225 4.139373 5.921159 4.454859 9.371409 9.077032 8.438499 9.120924 10.451424 9.307099 1.797959 0.000000 5.516350 4.571372 6.154065 6.201368 2.576822 4.307248 6.885524 8.191123 3.211712 2.317715 4.896465 5.526481 4.006031 4.875885 4.530208 4.030845 4.417035 7.009801 7.549457 2.143848 8.334969 8.267893 3.540817 1.104008 4.743690 4.640179 6.423551 4.502889 5.806662 5.614472 3.019158 4.745142 3.489219 5.160813 4.763804 8.951509 8.931734 8.322757 8.154673 9.340710 8.045504 1.779381 1.816516 0.000000 6.903037 4.084568 8.010845 6.693657 5.703977 2.780488 9.224950 8.445028 7.117261 3.066725 6.707323 6.037060 6.141130 4.497958 5.281590 4.113406 5.107263 9.132603 7.931095 6.309725 10.336500 8.747938 2.145069 6.246132 1.105084 7.036010 6.507743 7.074315 4.390982 6.054857 4.443080 4.858174 4.682412 4.717093 7.261193 10.412318 11.248702 10.392596 9.278878 9.563131 8.235923 6.836064 6.878258 5.256078 0.000000 7.659930 5.168416 8.761641 7.437633 5.906332 3.317069 9.722873 9.455254 7.180641 2.640115 7.348749 6.917569 6.728843 5.450009 6.197254 4.601894 5.944919 9.794031 8.776177 6.259973 11.114168 9.427980 2.151273 5.771311 1.099669 7.441387 7.594334 7.627335 5.571688 7.139956 4.626301 5.243067 5.229520 5.797347 7.731349 11.325566 11.933718 11.205132 9.809306 10.338226 8.828588 6.287107 6.275961 4.680096 1.794433 0.000000 8.243013 4.944912 8.487594 6.590465 6.200654 2.534838 9.281149 8.551322 7.916210 3.259207 7.084851 6.318229 6.817454 4.833226 6.254053 4.007341 6.386286 9.417966 7.822081 6.909370 10.733717 8.349867 2.163777 6.595106 1.101777 7.186259 6.949129 7.844763 4.658787 7.061446 4.433024 4.393568 5.909555 6.176821 8.424424 10.796386 11.557554 10.960360 8.864661 9.171104 7.650198 6.933505 7.316945 5.552459 1.780024 1.809342 0.000000 C15H22O9S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 356.22009999999983 AuxInfo=1/0/N:25,22,24,21,16,17,23,19,20,18,14,15,12,13,11,10,8,9,7,6,4,5,3,2,1/CRV:7.3,8.3,9.3,10.3,16.1,17.1,18.1,19.1/rA:47SOOOOOO1O1O1O1CCCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s5s11;s2s12;s2s13;s6s14;s1s15;s3s7;s4s8;s5s9;s18;s19;s6s10;s20;s23;s11;s12;s13;s14;s15;s16;s16;s17;s17;s1;s21;s21;s21;s22;s22;s22;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2342241 0.1587744 0.1195933 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= 19701 NPrTT= 99380 LenC2= 16928 LenP2D= 51736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 302 RedAO= T EigKep= 1.52D-03 NBF= 302 NBsUse= 302 1.00D-06 EigRej= -1.00D+00 NBFU= 302 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= 286 286 286 286 286 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 0 1 -1657.73449529076 -1657.45527604446 0.279219246296 -1658.03841325315 -0.583137208690 -1658.12082953750 -0.082416284349 -1658.28233882910 -0.161509291602 -1658.29250425784 -0.010165428737 -1658.29285119293 -0.000346935089 -1658.29324276581 -0.000391572879 -1658.29326891772 -0.000026151911 -1658.29320028290 0.000068634819 -1658.29319918572 0.000001097179 -1658.29320118689 -0.000002001167 -1658.29320304939 -0.000001862497 -1658.29320323396 -0.000000184576 -1658.29320323931 -0.000000005343 -1658.29320324015 -0.000000000846 -1658.29320324011 0.000000000042 -1658.29320324016 -0.000000000055 -1658.29320324 18 1.651628978857e+03 -9.204663735521e+03 3.241697843692e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 296380 IEndB= 296380 NGot= 939524096 MDV= 939335863 LenX= 939335863 LenY= 939244218 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= 47. Will process 48 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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= 939523320 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= 760000000 NMat= 144 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 2.02D-14 1.00D-09 XBig12= 2.42D+02 3.84D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 2.02D-14 1.00D-09 XBig12= 1.81D+02 2.58D+00. 141 vectors produced by pass 2 Test12= 2.02D-14 1.00D-09 XBig12= 4.58D-01 4.53D-02. 141 vectors produced by pass 3 Test12= 2.02D-14 1.00D-09 XBig12= 2.19D-04 8.59D-04. 104 vectors produced by pass 4 Test12= 2.02D-14 1.00D-09 XBig12= 2.92D-08 1.46D-05. 6 vectors produced by pass 5 Test12= 2.02D-14 1.00D-09 XBig12= 1.93D-12 8.66D-08. 3 vectors produced by pass 6 Test12= 2.02D-14 1.00D-09 XBig12= 9.82D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 677 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.268 4.905 211.954 -2.784 6.029 173.797 336.832 17.001 367.502 -14.547 18.983 323.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8545S Thu Nov 2 11:30:26 2017 -88.06913 -18.82371 -18.82236 -18.82107 -18.80938 -18.78185 -18.78023 -18.77881 -18.77625 -18.76579 -10.04899 -10.04880 -10.04652 -10.03737 -9.98995 -9.98958 -9.98795 -9.97828 -9.97632 -9.95461 -9.93108 -9.91740 -9.91457 -9.91121 -9.90831 -7.67136 -5.69443 -5.68977 -5.68016 -1.02902 -1.02451 -1.01884 -1.01077 -0.96017 -0.95019 -0.94704 -0.94392 -0.93434 -0.76899 -0.75815 -0.71528 -0.70838 -0.70137 -0.68651 -0.68123 -0.64947 -0.63001 -0.60513 -0.57103 -0.56539 -0.53910 -0.52802 -0.51420 -0.49085 -0.47820 -0.46475 -0.45960 -0.45403 -0.45083 -0.44513 -0.44170 -0.43501 -0.43035 -0.42488 -0.41848 -0.41635 -0.41433 -0.40842 -0.40563 -0.39662 -0.39070 -0.38518 -0.37362 -0.37042 -0.36913 -0.36623 -0.36161 -0.35697 -0.35141 -0.34832 -0.34549 -0.33871 -0.33769 -0.33208 -0.32590 -0.32396 -0.31219 -0.29973 -0.29661 -0.28992 -0.28214 -0.27030 -0.26492 -0.26196 -0.24644 -0.24569 -0.24300 -0.23567 -0.22256 -0.19812 -0.06744 -0.06344 -0.05564 -0.04981 -0.00751 0.00667 0.02386 0.04345 0.04493 0.06395 0.06902 0.08044 0.08729 0.09529 0.09742 0.10170 0.10551 0.11269 0.11414 0.12108 0.12190 0.12530 0.13035 0.13306 0.13532 0.13816 0.14215 0.14598 0.15043 0.15306 0.15893 0.16173 0.16354 0.16662 0.17086 0.17249 0.17607 0.17732 0.18047 0.18691 0.19239 0.19395 0.19842 0.21389 0.22182 0.22523 0.22990 0.23699 0.23799 0.24270 0.25149 0.25306 0.25636 0.26121 0.26313 0.26435 0.27744 0.27865 0.28585 0.29158 0.30315 0.30817 0.31538 0.32794 0.33097 0.34499 0.35181 0.35837 0.36216 0.36919 0.37131 0.37877 0.37986 0.38293 0.39551 0.40162 0.40855 0.42242 0.42297 0.44445 0.45259 0.45705 0.46758 0.47548 0.48533 0.48713 0.49004 0.49461 0.51191 0.52054 0.52796 0.52859 0.54222 0.56389 0.56563 0.58126 0.58726 0.59265 0.60571 0.61864 0.62561 0.63744 0.65602 0.66881 0.67309 0.69094 0.72797 0.73305 0.74143 0.74863 0.76357 0.76888 0.80607 0.81547 0.83518 0.83857 0.85162 0.85530 0.86431 0.86646 0.87700 0.88116 0.89015 0.89681 0.91715 0.92030 0.93467 0.94706 0.94968 0.97537 0.97907 0.99555 1.00741 1.01659 1.02820 1.03534 1.04241 1.05570 1.06481 1.07510 1.07967 1.08347 1.08604 1.09121 1.09896 1.11161 1.12179 1.14276 1.14384 1.16476 1.17740 1.19251 1.21697 1.23224 1.24785 1.26019 1.26580 1.28053 1.30189 1.32903 1.34026 1.36886 1.42706 1.49567 1.63959 1.65566 1.66345 1.66720 1.69507 1.73380 1.78887 1.80061 1.86705 5.13225 5.16350 5.16762 7.36419 22.35285 22.36103 22.36658 22.39067 22.41048 22.52064 22.57594 22.58269 22.59858 22.60062 22.60460 22.60692 22.62094 22.62707 22.66662 41.48583 41.50108 41.50890 41.51598 41.51682 41.52485 41.53441 41.54080 41.55878 191.59187 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 S O O O O O O O O O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.047816 -0.274497 -0.275401 -0.285575 -0.285359 -0.252292 -0.256407 -0.248852 -0.258652 -0.261105 -0.105375 -0.097550 -0.125383 -0.051999 0.055686 -0.358757 -0.819567 0.335610 0.318381 0.329743 -0.768195 -0.765532 0.311132 -0.783179 -0.752688 0.297839 0.298962 0.296522 0.242512 0.241056 0.287970 0.249219 0.287690 0.300905 0.136837 0.273569 0.244268 0.251283 0.275979 0.245761 0.246163 0.244185 0.243522 0.311486 0.256137 0.242855 0.248907 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 25 S O O O O O O O O O C C C C C C C C C C C C C C C 0.089022 -0.274497 -0.275401 -0.285575 -0.285359 -0.252292 -0.256407 -0.248852 -0.258652 -0.261105 0.192464 0.201413 0.171139 0.190514 0.296741 0.178432 -0.230972 0.335610 0.318381 0.329743 0.000925 0.002371 0.311132 0.016013 -0.004789 0.00000 5.47538972e-01 1.36330461e+00 4.60013390e-01 2.33267856e+02 4.90549812e+00 2.11953877e+02 -2.78371739e+00 6.02873687e+00 1.73797344e+02 -8.1487 -4.9303 0.0004 0.0011 0.0012 2.5843 20.8467 32.1672 44.2961 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.8332 32.1460 44.2956 48.3321 55.7413 60.0995 64.6914 66.3559 73.0633 75.9485 86.1202 91.2003 98.9919 104.5111 106.5920 110.1098 121.5251 138.3267 147.3896 170.1204 188.8593 197.2345 203.3903 216.5926 248.2891 269.0659 278.8169 286.1736 298.5204 343.1437 384.8491 390.1946 409.2040 416.4498 440.3779 454.6604 477.1148 520.8796 551.7919 558.8204 561.0364 561.9954 570.0805 586.8499 603.8814 618.0654 637.0967 661.4920 696.8690 729.9375 756.4268 788.2823 801.9669 819.5514 845.5107 860.9595 870.3609 910.1139 934.5892 950.5294 964.1951 970.7989 992.7748 996.0224 1002.6322 1003.9773 1013.2032 1030.5463 1042.9974 1043.5499 1045.2193 1053.0911 1055.6440 1070.5391 1110.1640 1132.8502 1166.4007 1171.5466 1181.2302 1189.2291 1197.2368 1209.9160 1239.8116 1244.3618 1253.3865 1257.7147 1268.4700 1288.1103 1300.1090 1308.0364 1321.6843 1335.3771 1359.9451 1365.0410 1377.9547 1383.9918 1384.5131 1386.1083 1395.5528 1451.5522 1451.9741 1452.7495 1453.1089 1453.7532 1454.1048 1454.8151 1454.9482 1461.2299 1466.2638 1642.0680 1652.7972 1656.2695 1661.4435 2380.3231 2960.3003 3001.0395 3005.2694 3005.6326 3008.0742 3025.2249 3033.9688 3041.3598 3046.3702 3049.6546 3053.6084 3087.8624 3100.0223 3100.1016 3101.0240 3126.1802 3127.2891 3142.8916 3143.0154 3143.1168 3143.9119 5.6502 6.4134 2.7338 3.5330 2.0524 2.8518 3.8149 4.4495 4.4040 6.9869 3.5902 1.2447 4.0686 2.7881 1.4115 4.7593 3.4234 1.2388 4.5703 6.1289 6.8803 6.2041 8.9682 3.7599 5.4042 4.6241 6.0407 6.0583 3.5000 5.2123 3.4064 3.2864 1.2674 2.4448 3.7077 3.6518 3.6788 4.1825 3.6480 3.2916 3.3207 3.2430 3.7004 5.3624 4.9207 5.2733 4.7090 4.1773 4.0343 3.8382 3.2036 2.2467 4.2326 4.1511 4.5268 2.3472 3.8931 4.0702 3.6344 5.0442 4.1794 3.5052 2.1094 2.1148 2.1881 2.2194 2.3367 3.2888 1.6767 1.6685 1.6561 2.2557 1.6932 3.1263 2.8643 2.0153 1.5026 3.0780 2.2977 2.9288 3.3139 3.4316 1.2102 1.2942 1.1903 1.3684 1.2884 1.2844 1.2592 1.4087 1.3033 1.3219 1.4051 1.4628 1.3121 1.2446 1.2766 1.2484 1.2339 1.0656 1.0581 1.0625 1.0544 1.0552 1.0643 1.0543 1.0541 1.0833 1.0666 8.7031 8.9511 10.0902 9.9708 1.0380 1.0835 1.0371 1.0385 1.0386 1.0376 1.0839 1.0853 1.0843 1.0662 1.0752 1.0584 1.0969 1.0941 1.0953 1.0936 1.1064 1.1087 1.1025 1.1025 1.1020 1.1010 0.0014 0.0039 0.0032 0.0049 0.0038 0.0061 0.0094 0.0115 0.0139 0.0237 0.0157 0.0061 0.0235 0.0179 0.0094 0.0340 0.0298 0.0140 0.0585 0.1045 0.1446 0.1422 0.2186 0.1039 0.1963 0.1972 0.2767 0.2923 0.1838 0.3616 0.2973 0.2948 0.1250 0.2498 0.4236 0.4448 0.4934 0.6686 0.6544 0.6056 0.6158 0.6035 0.7086 1.0881 1.0573 1.1869 1.1261 1.0770 1.1543 1.2049 1.0800 0.8225 1.6039 1.6427 1.9067 1.0251 1.7376 1.9864 1.8704 2.6852 2.2893 1.9464 1.2249 1.2361 1.2960 1.3181 1.4134 2.0579 1.0747 1.0705 1.0660 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