Gaussian 09 GINC-KIMIK2097 CBGUSER 000030254 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 254.17609999999985 0 1 AuxInfo=1/0/N:20,15,19,18,13,17,16,5,6,7,8,9,10,12,14,11,4,3,1,2/E:(8,9)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s11;;s3s12s13;s13;s11;s12;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18354.inp" -scrdir="/scratch/" chk=000030254.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030254 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 15 15 15 16 16 17 17 18 18 19 20 20 20 8 9 10 11 14 5 6 7 8 21 22 9 23 24 10 25 26 27 28 29 30 31 32 12 16 14 17 14 15 33 34 20 35 36 18 37 19 38 19 39 40 41 42 43 1.4281 1.4281 1.4215 1.3705 1.2471 1.4694 1.4695 1.4615 1.526 1.0932 1.0977 1.5261 1.0978 1.0959 1.5204 1.0971 1.0974 1.0972 1.0948 1.0947 1.097 1.0954 1.0974 1.3911 1.3913 1.4563 1.3949 1.5392 1.5287 1.0961 1.0962 1.52 1.0966 1.0963 1.3949 1.0856 1.395 1.0863 1.3947 1.0861 1.0861 1.0946 1.0945 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 10 5 5 6 4 4 4 8 8 21 4 4 4 9 9 23 4 4 4 10 10 25 1 1 1 5 5 27 1 1 1 6 6 29 2 2 2 7 7 31 2 2 12 11 11 14 14 14 14 15 15 33 3 3 12 13 13 13 20 20 35 11 11 18 12 12 19 16 16 19 17 17 18 15 15 15 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 11 6 7 7 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 16 16 14 17 17 15 33 34 33 34 34 12 13 13 20 35 36 35 36 36 18 37 37 19 38 38 19 39 39 18 40 40 41 42 43 42 43 43 110.8179 116.7972 110.042 110.7932 110.7942 109.8216 112.3538 110.489 106.0512 109.5467 108.4555 109.8399 110.2678 110.348 109.3874 108.8762 108.0837 110.677 111.7387 108.6667 109.8845 108.1184 107.6303 110.3753 109.5003 107.6468 111.6535 109.9467 107.5967 110.3929 107.6998 109.485 109.9107 111.627 107.6067 108.742 113.9487 107.8691 110.8393 108.091 107.1482 120.6161 118.8538 120.5302 121.1455 119.7328 119.1216 113.3917 107.6324 108.8164 110.0397 108.324 108.5332 120.694 119.4192 119.8868 111.5115 109.7338 109.953 109.5756 109.2023 106.7454 119.7363 122.8641 117.3604 119.9952 121.8063 118.1905 119.9972 120.044 119.9564 120.0083 120.011 119.9797 111.0152 110.2491 110.995 108.0651 108.3168 108.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D108 9 9 9 8 8 8 11 11 11 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 16 16 2 2 12 12 11 11 17 17 11 11 14 14 15 15 33 33 34 34 14 14 14 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 11 11 37 37 12 12 38 38 16 16 39 39 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 10 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 19 5 27 28 6 29 30 7 31 32 12 16 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 14 17 14 17 18 37 18 37 3 13 3 13 19 38 19 38 3 12 3 12 3 12 20 35 36 20 35 36 20 35 36 41 42 43 41 42 43 41 42 43 19 39 19 39 18 40 18 40 17 40 17 40 59.7679 -63.5371 179.7704 -59.7237 -179.7251 63.5493 -150.9212 -26.7438 92.0831 150.0639 -29.9965 56.6574 174.4334 -64.2968 179.5284 -62.6956 58.5742 -56.615 64.0108 -176.6575 -179.4855 -58.8597 60.4721 61.7679 -61.0425 -179.6544 -175.798 61.3916 -57.2203 -58.0284 64.0162 -176.6361 -179.6551 -57.6105 61.7372 63.4918 -174.4636 -55.1159 57.9401 176.6014 -64.0791 -63.2163 55.445 174.7645 178.8732 -62.4654 56.854 59.2643 -66.7372 176.1182 -176.8542 57.1444 -60.0003 -59.6459 174.3526 57.208 -0.0097 179.9251 -179.9483 -0.0135 -179.9223 -2.2633 0.0174 177.6764 29.9705 -150.0659 -149.9647 29.999 0.0098 -178.9394 179.9459 0.9967 -29.1162 150.9196 92.8384 -87.1257 -149.732 30.3039 -178.6609 -57.0604 60.0607 60.7363 -177.6632 -60.5421 -57.7671 63.8333 -179.0455 60.4646 -179.8131 -60.0683 -61.2275 58.4947 178.2396 -177.8212 -58.0989 61.6459 -0.0175 179.4181 -177.8035 1.6321 -0.01 -179.6467 178.9768 -0.66 0.0139 179.6508 -179.4223 0.2146 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 242 258 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 12476 LenP2D= 39264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.84D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 41 out of a maximum of 242 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00218 0.00324 0.00466 0.00492 0.00532 0.00747 0.00775 0.01080 0.01246 0.01824 0.01949 0.02030 0.02152 0.02154 0.02163 0.02170 0.02181 0.02183 0.02574 0.03313 0.03602 0.03758 0.04009 0.04422 0.04621 0.04868 0.04875 0.05093 0.05120 0.05302 0.05538 0.05564 0.05597 0.05665 0.05743 0.06004 0.06279 0.06356 0.06874 0.08261 0.08760 0.08883 0.09004 0.09152 0.09332 0.09655 0.10966 0.11312 0.11585 0.11697 0.12159 0.12582 0.13104 0.13323 0.13606 0.15502 0.15762 0.15977 0.15996 0.16010 0.16023 0.16036 0.16116 0.16431 0.19660 0.21186 0.21931 0.21976 0.22233 0.22329 0.22550 0.24102 0.24743 0.25061 0.27119 0.28143 0.28461 0.28567 0.29063 0.29865 0.30415 0.31304 0.32595 0.33139 0.33685 0.33895 0.33964 0.33989 0.34036 0.34062 0.34080 0.34096 0.34119 0.34221 0.34229 0.34278 0.34282 0.34295 0.34313 0.34356 0.34560 0.34821 0.34983 0.35256 0.35280 0.35355 0.35692 0.36306 0.38128 0.38978 0.40233 0.41100 0.41824 0.44776 0.45209 0.46176 0.46913 0.47883 0.50354 0.57103 0.77616 0.88655 RFO step: Lambda=-1.06987559D-08. 1 2 3 0.00155620 0.00000160 0.00000000 0.00000094 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D108 2.77700 2.79334 2.79628 2.62709 2.39103 2.80874 2.82072 2.79294 2.90895 2.09297 2.11605 2.89673 2.11601 2.08187 2.89321 2.09430 2.11220 2.10188 2.08485 2.08253 2.10007 2.09252 2.09867 2.71814 2.68468 2.84154 2.68742 2.91061 2.91406 2.09392 2.10049 2.91590 2.08800 2.09112 2.66306 2.06537 2.66186 2.06785 2.66943 2.07068 2.06806 2.09185 2.08850 2.09143 1.91103 2.07194 1.91676 1.97252 1.97831 1.91116 1.90865 1.95185 1.90524 1.89889 1.88744 1.91311 1.92706 1.92146 1.90176 1.92372 1.87638 1.98290 1.88529 1.96682 1.85568 1.89848 1.86782 1.94547 1.91652 1.84357 1.90496 1.93872 1.91388 1.94718 1.84040 1.90927 1.93708 1.91439 1.91416 1.88943 1.91286 1.90217 1.91518 1.92247 1.92137 2.04944 2.13861 2.09463 2.14229 2.05485 2.08561 1.97544 1.91081 1.89254 1.93098 1.90129 1.84797 2.13550 2.09152 2.05598 1.95647 1.90310 1.90479 1.92780 1.92226 1.84598 2.10231 2.10032 2.08056 2.13366 2.07470 2.07458 2.10176 2.08323 2.09819 2.07865 2.10015 2.10437 1.94078 1.93800 1.94529 1.87882 1.87862 1.87936 1.00246 -1.11079 3.11000 -0.99989 -3.10442 1.12145 3.12281 -1.07193 1.03177 -3.13213 -0.02487 1.02042 3.10733 -1.08574 -3.03482 -0.94791 1.14221 -1.01814 1.07706 -3.13703 3.04032 -1.14766 0.92144 2.63334 0.57920 -1.48044 -1.45456 2.77448 0.71484 -1.02476 1.09522 -3.07563 -3.11377 -0.99379 1.11855 1.11329 -3.04992 -0.93758 1.01378 3.06071 -1.10459 -1.09681 0.95013 3.06802 3.13130 -1.10495 1.01294 1.29038 -0.79660 -2.91455 -2.92159 1.27462 -0.84334 -0.91552 -3.00250 1.16273 -0.09748 3.07593 3.07754 -0.03224 -3.09501 0.04717 0.01140 -3.12961 -0.40945 2.75329 2.69978 -0.42066 0.03264 -3.13319 -3.07820 0.03915 0.23160 -2.93059 2.39461 -0.76758 -1.88005 1.24094 -3.08856 -0.94838 1.06028 1.04269 -3.10031 -1.09164 -0.98186 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0.00002 -0.00001 -0.00003 -0.00007 0.00000 -0.00003 0.00003 -0.00004 -0.00005 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00005 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00003 -0.00002 0.00006 -0.00004 -0.00011 -0.00010 0.00004 0.00002 0.00000 0.00002 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00007 -0.00006 0.00001 0.00004 0.00001 -0.00006 -0.00002 0.00003 0.00001 0.00004 -0.00001 0.00006 0.00000 -0.00005 -0.00003 0.00006 -0.00007 0.00005 -0.00002 0.00001 -0.00004 0.00004 0.00001 0.00001 0.00001 -0.00006 -0.00002 0.00003 0.00004 0.00000 -0.00004 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00001 -0.00007 0.00006 0.00001 -0.00008 0.00003 0.00004 0.00005 -0.00010 0.00002 0.00016 0.00001 -0.00015 -0.00002 0.00009 -0.00007 -0.00001 0.00003 0.00006 -0.00003 0.00000 -0.00006 -0.00002 0.00001 0.00001 -0.00004 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 -0.00009 -0.00014 -0.00013 0.00007 0.00007 0.00007 -0.00026 -0.00028 -0.00027 0.00023 0.00004 -0.00001 -0.00001 -0.00003 -0.00010 -0.00009 -0.00012 -0.00001 0.00001 0.00000 0.00012 0.00013 0.00012 0.00082 0.00085 0.00092 0.00069 0.00072 0.00079 0.00002 0.00007 0.00001 -0.00001 0.00004 -0.00001 -0.00002 0.00003 -0.00002 0.00003 0.00009 0.00002 0.00002 0.00008 0.00001 0.00009 0.00015 0.00008 0.00028 0.00027 0.00030 0.00022 0.00021 0.00024 0.00017 0.00016 0.00018 -0.00024 -0.00022 -0.00006 -0.00005 0.00016 0.00015 -0.00003 -0.00004 -0.00142 -0.00159 -0.00144 -0.00161 0.00010 0.00002 0.00012 0.00004 -0.00024 -0.00007 -0.00007 0.00010 -0.00029 -0.00013 -0.00041 -0.00043 -0.00046 -0.00044 -0.00046 -0.00049 -0.00036 -0.00038 -0.00040 -0.00020 -0.00020 -0.00020 -0.00021 -0.00021 -0.00021 -0.00013 -0.00013 -0.00013 0.00006 0.00005 0.00006 0.00005 -0.00008 -0.00008 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 2.77699 2.79331 2.79621 2.62709 2.39099 2.80877 2.82067 2.79289 2.90894 2.09297 2.11604 2.89673 2.11604 2.08187 2.89322 2.09428 2.11225 2.10188 2.08485 2.08252 2.10008 2.09253 2.09868 2.71811 2.68466 2.84160 2.68738 2.91049 2.91396 2.09396 2.10052 2.91591 2.08802 2.09112 2.66308 2.06538 2.66189 2.06787 2.66942 2.07067 2.06806 2.09185 2.08850 2.09142 1.91101 2.07196 1.91669 1.97246 1.97832 1.91120 1.90866 1.95179 1.90522 1.89892 1.88744 1.91315 1.92706 1.92152 1.90176 1.92367 1.87635 1.98296 1.88523 1.96687 1.85566 1.89849 1.86778 1.94551 1.91653 1.84358 1.90498 1.93866 1.91386 1.94721 1.84044 1.90927 1.93705 1.91438 1.91413 1.88944 1.91287 1.90218 1.91516 1.92247 1.92137 2.04936 2.13866 2.09465 2.14221 2.05489 2.08565 1.97549 1.91070 1.89256 1.93115 1.90130 1.84782 2.13547 2.09161 2.05591 1.95646 1.90313 1.90485 1.92777 1.92227 1.84592 2.10228 2.10033 2.08057 2.13362 2.07473 2.07458 2.10176 2.08323 2.09819 2.07866 2.10013 2.10437 1.94080 1.93800 1.94527 1.87882 1.87862 1.87937 1.00237 -1.11093 3.10987 -0.99982 -3.10435 1.12152 3.12255 -1.07221 1.03150 -3.13190 -0.02483 1.02041 3.10732 -1.08577 -3.03492 -0.94800 1.14209 -1.01815 1.07707 -3.13703 3.04044 -1.14752 0.92156 2.63416 0.58005 -1.47952 -1.45388 2.77520 0.71563 -1.02475 1.09529 -3.07561 -3.11378 -0.99375 1.11854 1.11327 -3.04989 -0.93760 1.01381 3.06080 -1.10457 -1.09678 0.95021 3.06803 3.13139 -1.10480 1.01302 1.29065 -0.79633 -2.91426 -2.92137 1.27483 -0.84310 -0.91536 -3.00234 1.16292 -0.09772 3.07571 3.07748 -0.03228 -3.09485 0.04732 0.01136 -3.12965 -0.41087 2.75170 2.69835 -0.42227 0.03275 -3.13317 -3.07808 0.03919 0.23136 -2.93066 2.39455 -0.76748 -1.88035 1.24081 -3.08898 -0.94882 1.05983 1.04225 -3.10077 -1.09213 -0.98222 1.15795 -3.11660 1.05512 -3.13644 -1.04114 -1.07100 1.02062 3.11592 -3.10363 -1.01201 1.08330 0.01081 -3.13468 -3.13135 0.00635 -0.01144 3.12355 -3.12871 0.00628 -0.01096 3.13725 3.13456 -0.00041 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000004 0.006283 0.001556 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.637579e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 13 13 15 15 15 16 16 17 17 18 18 19 20 20 20 8 9 10 11 14 5 6 7 8 21 22 9 23 24 10 25 26 27 28 29 30 31 32 12 16 14 17 14 15 33 34 20 35 36 18 37 19 38 19 39 40 41 42 43 1.4695 1.4782 1.4797 1.3902 1.2653 1.4863 1.4927 1.478 1.5394 1.1076 1.1198 1.5329 1.1197 1.1017 1.531 1.1083 1.1177 1.1123 1.1033 1.102 1.1113 1.1073 1.1106 1.4384 1.4207 1.5037 1.4221 1.5402 1.5421 1.1081 1.1115 1.543 1.1049 1.1066 1.4092 1.0929 1.4086 1.0943 1.4126 1.0958 1.0944 1.107 1.1052 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 10 5 5 6 4 4 4 8 8 21 4 4 4 9 9 23 4 4 4 10 10 25 1 1 1 5 5 27 1 1 1 6 6 29 2 2 2 7 7 31 2 2 12 11 11 14 14 14 14 15 15 33 3 3 12 13 13 13 20 20 35 11 11 18 12 12 19 16 16 19 17 17 18 15 15 15 41 41 42 1 2 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 9 11 6 7 7 8 21 22 21 22 22 9 23 24 23 24 24 10 25 26 25 26 26 5 27 28 27 28 28 6 29 30 29 30 30 7 31 32 31 32 32 12 16 16 14 17 17 15 33 34 33 34 34 12 13 13 20 35 36 35 36 36 18 37 37 19 38 38 19 39 39 18 40 40 41 42 43 42 43 43 109.4941 118.7134 109.8221 113.0169 113.3489 109.5014 109.3576 111.8329 109.1623 108.7985 108.1422 109.6133 110.4126 110.0915 108.9631 110.2213 107.5086 113.612 108.0193 112.6906 106.3225 108.7746 107.0185 111.4673 109.8085 105.6288 109.1463 111.0804 109.6571 111.565 105.4472 109.393 110.9867 109.6867 109.6732 108.2562 109.5988 108.9863 109.732 110.1495 110.0867 117.424 122.5331 120.0137 122.7442 117.7344 119.4966 113.1846 109.4812 108.4348 110.6372 108.9359 105.8811 122.3549 119.8352 117.7989 112.0973 109.0397 109.1365 110.4549 110.1375 105.7669 120.4533 120.3394 119.2074 122.2495 118.8717 118.8646 120.4218 119.3602 120.2176 119.0978 120.3297 120.5714 111.1987 111.0394 111.4567 107.6485 107.6367 107.6792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D107 9 9 9 8 8 8 11 11 11 10 10 6 6 6 7 7 7 5 5 5 7 7 7 5 5 5 6 6 6 4 4 4 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 4 4 4 25 25 25 26 26 26 2 2 16 16 2 2 12 12 11 11 17 17 11 11 14 14 15 15 33 33 34 34 14 14 14 33 33 33 34 34 34 13 13 13 35 35 35 36 36 36 11 11 37 37 12 12 38 38 16 16 39 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 10 10 10 11 11 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 20 20 20 18 18 18 18 19 19 19 19 19 19 19 5 27 28 6 29 30 7 31 32 12 16 8 21 22 8 21 22 9 23 24 9 23 24 10 25 26 10 25 26 1 27 28 1 27 28 1 27 28 1 29 30 1 29 30 1 29 30 2 31 32 2 31 32 2 31 32 14 17 14 17 18 37 18 37 3 13 3 13 19 38 19 38 3 12 3 12 3 12 20 35 36 20 35 36 20 35 36 41 42 43 41 42 43 41 42 43 19 39 19 39 18 40 18 40 17 40 17 57.4366 -63.6438 178.1897 -57.2894 -177.8703 64.2541 178.924 -61.4173 59.1162 -179.4578 -1.4247 58.4656 178.037 -62.2083 -173.8825 -54.3112 65.4436 -58.3353 61.7111 -179.7385 174.1977 -65.7558 52.7945 150.879 33.1856 -84.8231 -83.3404 158.9661 40.9575 -58.7146 62.7514 -176.2204 -178.4059 -56.9399 64.0883 63.7866 -174.7474 -53.7192 58.0851 175.3659 -63.2881 -62.8424 54.4385 175.7845 179.4101 -63.309 58.037 73.9331 -45.6419 -166.9917 -167.395 73.0301 -48.3197 -52.4555 -172.0305 66.6197 -5.5849 176.238 176.3301 -1.8469 -177.3308 2.7026 0.653 -179.3136 -23.46 157.7519 154.6861 -24.102 1.8704 -179.5185 -176.368 2.2431 13.2699 -167.9103 137.2013 -43.9789 -107.7192 71.1006 -176.9617 -54.3383 60.7498 59.7418 -177.6347 -62.5466 -56.2564 66.367 -178.5449 60.4654 -179.6936 -59.6412 -61.3519 58.4891 178.5415 -177.8177 -57.9767 62.0757 0.6161 -179.6063 -179.4168 0.3607 -0.6509 178.9708 -179.2621 0.3596 -0.6278 179.7515 179.5966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.17609999999985 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7.204614 9.139422 6.998568 6.470488 4.361849 2.948929 1.111533 2.165771 2.173912 5.355586 2.913208 5.312797 4.260613 2.765114 9.451074 8.929108 6.580199 5.335730 8.254294 6.984721 9.212132 10.170402 6.661007 7.021048 6.848843 6.903212 1.771258 0.000000 7.104322 5.274184 2.601486 6.697045 7.819158 5.414626 6.853474 8.092941 5.834859 6.661566 5.307657 4.242425 2.170360 2.768709 1.104923 6.632175 4.924078 7.058505 6.326122 2.189393 8.755142 7.821061 5.293808 4.603031 7.950815 6.450204 8.400770 8.996130 5.208534 6.176701 7.177670 7.289953 3.096537 2.537325 0.000000 7.462876 4.976734 2.852886 6.614611 7.713966 5.496038 6.441902 8.287862 6.301079 6.307042 5.104544 4.164288 2.172838 2.820836 1.106575 6.426217 4.926716 6.923548 6.282925 2.186580 8.582662 7.550135 5.144176 4.742993 7.472471 5.805082 8.729334 9.153790 5.847253 6.808654 7.050467 6.726152 2.537172 3.086819 1.763470 0.000000 7.523803 2.730426 5.098324 4.871543 6.149661 5.452443 4.040273 7.102652 6.514826 2.523333 2.186658 3.469674 6.043350 4.763644 7.272879 1.092949 3.904103 2.164169 3.432500 8.562548 6.104939 6.784944 6.124661 4.826966 4.374873 4.573944 6.819676 8.084806 7.191364 6.198122 2.322959 2.271975 6.023013 6.392759 7.488729 7.233443 0.000000 9.119259 4.584508 3.924366 7.424729 8.899027 6.882392 7.018163 9.512799 7.684055 5.892126 3.441316 2.173160 2.577445 2.713942 4.093354 3.905463 1.094259 3.419311 2.160950 4.731196 9.425312 9.274814 7.268837 5.788416 7.927966 6.971842 9.426633 10.594702 7.648852 7.519536 6.141578 6.083747 2.436120 2.221521 4.574349 4.693888 4.998266 0.000000 9.640470 4.628250 6.227408 7.186998 8.537754 7.520323 6.437814 9.371765 8.466642 4.907942 3.444030 3.950284 6.308691 5.451798 7.787281 2.168136 3.429264 1.095754 2.180401 8.781398 8.549199 9.178242 8.193282 6.695134 6.842839 6.845897 9.006862 10.398154 8.976580 8.041428 4.701278 4.619532 6.090681 6.331079 8.146878 8.002811 2.479812 4.328395 0.000000 10.328205 5.327517 5.797682 8.228340 9.695976 8.105046 7.629396 10.408913 8.964631 6.205337 3.938960 3.465464 4.984183 4.703430 6.523610 3.442665 2.176841 2.183028 1.094368 7.179893 9.966562 10.229939 8.665532 7.084414 8.307481 7.807992 10.139577 11.493982 9.183061 8.609444 6.208525 6.121827 4.675080 4.699309 6.987963 6.992743 4.336970 2.489512 2.520690 0.000000 9.643826 7.109254 4.727059 9.055547 10.265531 7.871724 9.023994 10.602060 8.336277 8.577790 6.729593 5.373377 2.832020 4.251533 2.200362 7.829849 5.408372 7.825683 6.724814 1.106960 11.146323 10.279807 7.775983 6.969687 10.099834 8.590615 10.848572 11.531189 7.718637 8.571114 9.087869 9.023330 3.190968 2.580480 2.557095 3.112825 8.839946 4.595596 8.835159 7.031279 0.000000 9.328135 7.348873 4.924863 8.934480 9.985353 7.677260 8.909643 10.354662 8.179801 8.740418 7.274217 6.083420 3.521771 4.761849 2.197007 8.517035 6.441761 8.748804 7.813141 1.105186 10.922387 9.810080 7.333825 6.938813 9.961092 8.303740 10.776704 11.183336 7.489621 8.635944 9.395329 9.185201 3.830002 3.785534 2.535643 2.528402 9.435597 5.814151 9.803764 8.270952 1.785667 0.000000 9.917849 6.885846 4.871403 8.994641 10.186369 7.930516 8.711040 10.755958 8.675870 8.299377 6.563468 5.305279 2.829376 4.282762 2.203446 7.647491 5.402437 7.694414 6.674514 1.106737 11.010652 10.075295 7.676729 7.064925 9.722257 8.111442 11.109748 11.659272 8.172561 9.044526 8.983476 8.564979 2.636343 3.122695 3.116461 2.561549 8.616038 4.706802 8.692116 7.025866 1.786784 1.785837 0.000000 0.4096769 0.1852696 0.1366778 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 13861 NPrTT= 69867 LenC2= 11975 LenP2D= 37250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.294724152486 -902.424150539724 -0.129426387238 -902.545052741586 -0.120902201862 -899.886553025088 2.658499716497 -902.371405788522 -2.484852763434 -902.655431071493 -0.284025282971 -902.669086475622 -0.013655404129 -902.671771578634 -0.002685103012 -902.672147964646 -0.000376386012 -902.672158435411 -0.000010470765 -902.671988967078 0.000169468334 -902.671987963234 0.000001003843 -902.671989862115 -0.000001898881 -902.671989916578 -0.000000054462 -902.671989977144 -0.000000060566 -902.671989984001 -0.000000006858 -902.671989984117 -0.000000000116 -902.671989984172 -0.000000000055 -902.671989984200 -0.000000000027 -902.671989984 19 8.995955818996e+02 -5.347488835019e+03 1.924263655984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 2818572288 MDV= 2356850890 LenX= 2356850890 LenY= 2356789933 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.60749183e-01 -9.91873344e-01 -8.19528125e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025374102 0.005715460 -0.020994782 -0.003128523 0.024126495 0.006685303 -0.012999499 0.002399267 0.024212111 0.002540245 0.000391567 0.000222179 0.004228196 0.014733744 -0.003982301 0.004910306 0.010667919 0.002739937 0.011409975 0.012999725 0.007472943 0.006977894 -0.007040823 -0.007351123 -0.006107048 -0.000185260 0.014855124 -0.014288242 -0.026652903 0.010249212 -0.007556253 -0.021079024 0.006764056 0.004748270 0.019337453 -0.001730036 -0.004327079 -0.011556921 -0.003397788 -0.005474095 0.021152647 0.001064429 0.000943025 -0.000619916 0.006457656 0.012991326 -0.016383307 -0.011123298 0.011613127 -0.002922862 -0.009379662 0.002774451 -0.006913558 -0.003215355 0.013393145 0.004546553 -0.007559453 -0.001634749 0.003203106 -0.001475829 0.007877760 -0.003285872 0.001664125 -0.008368975 -0.010472591 -0.006811355 -0.012007890 -0.008735376 -0.002589525 0.002424163 -0.000186476 0.006816165 -0.006451791 -0.014306096 -0.003469325 -0.001073474 0.001552787 0.005365997 0.009459575 0.004753357 0.004811277 -0.003323340 -0.000713263 -0.005960360 -0.006602959 0.000750333 -0.001476219 0.008475307 0.004894285 0.005585614 0.003465027 0.001684495 -0.007392666 0.000463730 -0.010179930 0.002627914 0.007753983 0.005215152 0.000679422 0.004971371 0.000575101 -0.007202949 -0.005535652 -0.004649917 -0.000725500 -0.001174126 -0.002283101 0.005884864 -0.005045721 -0.003154665 0.002715816 -0.001263550 0.006491330 0.000878019 0.002662603 -0.005438961 -0.002387545 0.005380060 0.000747059 -0.003169747 0.000901532 0.000731998 -0.007878202 -0.004731731 0.005583063 0.000264156 0.006103729 0.004507923 0.001256702 0.026652903 0.008571215 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -902.702038688408 -902.702059881211 -0.000021192803 -902.702059744254 0.000000136957 -902.702059990917 -0.000000246664 -902.702060040121 -0.000000049204 -902.702060047237 -0.000000007115 -902.702060047859 -0.000000000622 -902.702060047883 -0.000000000025 -902.702060047907 -0.000000000024 -902.702060048 9 8.982153508123e+02 -5.207086759076e+03 1.855088877155e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255887. IVT= 203628 IEndB= 203628 NGot= 2818572288 MDV= 2356850890 LenX= 2356850890 LenY= 2356789933 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= 30381 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797739 -18.747522 -18.742530 -13.984653 -9.986144 -9.981814 -9.958167 -9.927757 -9.927082 -9.925145 -9.924040 -9.922093 -9.918993 -9.917580 -9.914022 -9.913612 -9.902074 -9.892416 -9.888693 -9.881282 -0.978569 -0.942221 -0.915326 -0.830245 -0.788461 -0.719644 -0.710736 -0.696956 -0.681648 -0.671783 -0.635960 -0.614691 -0.579889 -0.571464 -0.564726 -0.536376 -0.527804 -0.500499 -0.490423 -0.477772 -0.449232 -0.440635 -0.432863 -0.419324 -0.413597 -0.412108 -0.404772 -0.402032 -0.398574 -0.394284 -0.379588 -0.372458 -0.364851 -0.353825 -0.350174 -0.348303 -0.339968 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105.843712 105.843245 8.982153508123D+02 PT14905S Mon May 1 21:14:30 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.223157 -0.192374 -0.182457 -0.041255 -0.352677 -0.350602 -0.373862 -0.344470 -0.339605 -0.377509 0.251874 0.163074 -0.479478 0.105299 -0.370540 -0.379794 -0.334294 -0.240935 -0.271921 -0.692579 0.214699 0.193963 0.188848 0.222660 0.179896 0.241337 0.194621 0.215722 0.215500 0.202518 0.225393 0.223000 0.222121 0.216923 0.207625 0.231961 0.263562 0.255412 0.235326 0.235629 0.207935 0.224950 0.207661 0.00000 -9.98181 -9.95817 -9.92776 -9.92708 -9.92514 -9.92404 -9.92209 -9.91899 -9.91758 -9.91402 -9.91361 -9.90207 -9.89242 -9.88869 -9.88128 -0.97857 -0.94222 -0.91533 -0.83024 -0.78846 -0.71964 -0.71074 -0.69696 -0.68165 -0.67178 -0.63596 -0.61469 -0.57989 -0.57146 -0.56473 -0.53638 -0.52780 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13243 0.85935 0.94962 0.90139 1.06162 0.98713 1.35181 0.30340 0.21170 0.49146 1.13233 0.85931 0.94604 0.90989 1.06206 1.09975 1.26829 0.25668 0.26914 0.44247 1.13253 0.85914 0.97434 0.87857 1.05835 1.32741 0.98120 0.20150 0.43955 0.35700 1.15941 0.83090 0.83016 0.75231 0.92394 0.94187 1.14150 0.09142 0.08279 0.34593 1.17434 0.81420 0.73462 0.60583 0.80867 0.91463 0.90800 0.07109 0.17923 0.14146 1.17430 0.81414 0.73144 0.64053 0.97068 0.77394 0.90173 0.18915 0.05522 0.12384 1.17432 0.81414 0.73132 0.64807 0.84508 0.92699 0.86750 0.03660 0.16507 0.15454 1.17441 0.81415 0.74437 0.60898 0.94940 0.71639 0.91952 0.17867 0.06226 0.14465 1.17442 0.81414 0.74522 0.61303 0.73192 0.92957 0.92320 0.06250 0.18661 0.14769 1.17444 0.81407 0.74928 0.62239 0.89485 0.71828 0.96595 0.08470 0.07739 0.17980 1.17446 0.81381 0.77495 0.33838 0.77565 0.95488 0.79374 0.01814 -0.07082 0.16992 1.17432 0.81385 0.74670 0.49026 0.90615 0.88844 0.82065 -0.14481 -0.08929 0.22656 1.17427 0.81413 0.72505 0.64771 0.90036 0.87260 0.90434 0.17095 0.09472 0.18197 1.17464 0.81374 0.78868 0.37498 0.85756 0.90890 0.68454 0.04020 0.06872 0.16729 1.17428 0.81427 0.72304 0.61529 0.88629 0.85111 0.92105 0.12153 0.06250 0.19716 1.17430 0.81411 0.74680 0.53351 0.90809 0.92559 0.80830 0.02888 0.16022 0.26176 1.17440 0.81397 0.75455 0.56524 0.90146 0.94721 0.75768 0.04673 0.14010 0.21907 1.17443 0.81408 0.75675 0.54364 0.91062 0.93405 0.75128 0.05460 0.06368 0.22405 1.17436 0.81414 0.74952 0.53634 0.92712 0.90558 0.78810 0.16188 -0.01996 0.23893 1.17426 0.81436 0.72409 0.68739 0.90536 0.88234 0.91260 0.20934 0.16345 0.21777 0.51478 0.28373 0.50976 0.30089 0.50953 0.31188 0.50537 0.17916 0.51281 0.29280 0.50800 0.28591 0.51212 0.30014 0.51620 0.27540 0.51572 0.26628 0.51267 0.29780 0.51057 0.26360 0.51345 0.28955 0.50947 0.25618 0.50738 0.27422 0.51150 0.26214 0.51299 0.27395 0.51672 0.22795 0.51826 0.23655 0.51558 0.25418 0.51538 0.25186 0.51080 0.28440 0.51115 0.26543 0.51114 0.28219 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.249898 -0.245956 -0.209592 -0.100214 -0.352078 -0.374973 -0.363625 -0.312797 -0.328289 -0.281144 0.256900 0.167169 -0.486105 0.120766 -0.366517 -0.361561 -0.320408 -0.227186 -0.276013 -0.690955 0.201489 0.189355 0.178596 0.315471 0.194390 0.206088 0.187743 0.208399 0.217996 0.189531 0.225824 0.196996 0.234349 0.218398 0.226363 0.213062 0.255333 0.245189 0.230240 0.232766 0.204803 0.223424 0.206674 0.00000 1.73868299e+00 -1.04358803e+00 4.83879064e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4193 -2.6525 1.2299 5.2989 -123.6377 -103.5232 -122.4568 9.2229 -8.0834 -0.0192 -7.0985 13.0161 -5.9176 9.2229 -8.0834 -0.0192 187.0733 -56.8376 83.7025 17.9532 -44.3564 37.7613 19.0741 -8.2935 23.9764 2.1075 -6427.2175 -3807.5666 -676.8904 -601.1815 -499.9710 -775.1749 -329.3315 -222.7717 -320.3403 -1516.0239 -1198.8670 -760.8537 -66.7099 -95.9996 -256.8175 0 -902.70206 4.414E-9 7.867E-6 -5.2775543,9.6771453,-4.3995911,6.8569805,-6.009824,-0.0143039 C01 [X(C16H23N1O3)] 1.738683 -1.043588 0.4838791 @ -0.000005825 0.000002671 -0.000003459 -0.000008905 -0.000013902 -0.000002254 0.000017603 0.000002327 0.000001497 0.000008447 -0.000003430 0.000015972 -0.000014646 -0.000000333 0.000003315 0.000009277 0.000001513 0.000007769 -0.000003814 0.000006095 -0.000011430 0.000004672 0.000005460 0.000000793 -0.000001836 -0.000000077 0.000001505 0.000014683 0.000011320 0.000000447 -0.000003715 -0.000001000 -0.000001173 0.000022454 -0.000014662 0.000000603 -0.000037899 -0.000000354 0.000017025 -0.000019607 0.000025898 -0.000005539 0.000021994 -0.000020273 -0.000008077 -0.000002303 0.000002584 0.000001647 -0.000014317 0.000003799 0.000004428 0.000002169 -0.000001081 0.000000357 0.000002377 -0.000008217 -0.000002277 0.000002097 0.000001052 -0.000000818 -0.000002277 0.000001480 0.000000335 0.000003196 0.000004212 -0.000002379 -0.000009561 -0.000004352 0.000003700 -0.000003559 -0.000004432 -0.000011407 -0.000000270 0.000011425 0.000000529 -0.000003003 -0.000002131 0.000006479 -0.000000296 0.000000520 0.000000484 -0.000000609 0.000000197 0.000003660 0.000003010 -0.000002186 -0.000000214 0.000001344 -0.000000629 0.000000473 -0.000007573 -0.000000163 0.000000458 0.000005369 -0.000000491 0.000003709 0.000015450 -0.000003593 -0.000004518 0.000008794 -0.000002437 -0.000005215 -0.000005744 0.000004234 -0.000002453 -0.000003322 0.000001830 -0.000004210 0.000000071 -0.000000753 0.000002383 0.000002714 0.000001156 -0.000001511 -0.000000859 -0.000001572 0.000000641 -0.000000498 -0.000000532 -0.000001258 0.000002607 -0.000000586 -0.000002745 0.000001826 0.000000031 -0.000004743 0.000000285 -0.000000618 -0.000002531 254.17609999999985 AuxInfo=1/0/N:20,15,19,18,13,17,16,5,6,7,8,9,10,12,14,11,4,3,1,2/E:(8,9)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s11;;s3s12s13;s13;s11;s12;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000030254 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C16H23NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.17609999999985 0 1 AuxInfo=1/0/N:20,15,19,18,13,17,16,5,6,7,8,9,10,12,14,11,4,3,1,2/E:(8,9)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s11;;s3s12s13;s13;s11;s12;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19203.inp" -scrdir="/scratch/" chk=000030254-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030254 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000208 0.000053 0.085232 0.026420 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.949663e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1551.0804982327 246 572 246 75 75 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 43 43 43 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 0 254.17609999999985 AuxInfo=1/0/N:20,15,19,18,13,17,16,5,6,7,8,9,10,12,14,11,4,3,1,2/E:(8,9)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s11;;s3s12s13;s13;s11;s12;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.501772 0.000000 5.500838 2.740707 0.000000 2.909511 3.073361 4.371401 0.000000 2.486935 4.519449 5.679982 1.486321 0.000000 2.490060 3.104724 3.342893 1.492660 2.437585 0.000000 4.321105 2.439882 4.433674 1.477961 2.472118 2.482153 0.000000 1.469526 5.461281 6.150670 2.471102 1.539352 2.868428 3.811525 0.000000 1.478173 4.376025 4.121551 2.472620 2.868199 1.532885 3.814221 2.407130 0.000000 5.349822 1.479726 4.104288 2.518150 3.786007 3.255373 1.531022 4.918408 4.525165 0.000000 6.673406 1.390194 2.998033 4.362230 5.827955 4.328628 3.748034 6.675065 5.431157 2.469579 0.000000 7.208984 2.417336 2.428649 5.289185 6.763899 4.868722 4.847564 7.476309 5.839735 3.776940 1.438378 0.000000 7.900450 4.359363 2.431527 6.682677 8.023752 5.745595 6.454175 8.577253 6.523703 5.833335 3.920608 2.606447 0.000000 6.689548 2.894710 1.265277 5.247056 6.641753 4.432609 5.040481 7.227497 5.296473 4.373389 2.582578 1.503677 1.540227 0.000000 7.767877 5.194207 2.810004 6.997532 8.180990 5.842875 6.919574 8.638223 6.496085 6.617499 5.097992 3.947213 1.542056 2.573009 0.000000 7.610307 2.464796 4.392491 5.116320 6.512322 5.398930 4.374083 7.397600 6.450640 2.867031 1.420672 2.476196 5.064051 3.872152 6.372211 0.000000 8.540267 3.703664 3.656058 6.624160 8.107787 6.254646 6.138200 8.793506 7.143011 4.917177 2.448520 1.422122 2.974705 2.527699 4.505187 2.811256 0.000000 8.864166 3.742073 5.153049 6.484109 7.895832 6.662800 5.779328 8.716575 7.631295 4.275866 2.456352 2.854606 5.243284 4.356397 6.707460 1.409230 2.432045 0.000000 9.290210 4.233343 4.866244 7.146135 8.614657 7.038708 6.543591 9.354750 7.945708 5.136133 2.844602 2.478791 4.373431 3.838779 5.905928 2.448953 1.408594 1.412600 0.000000 9.200428 6.656451 4.333195 8.536008 9.698646 7.362997 8.428494 10.131880 7.953307 8.091580 6.424700 5.160193 2.559116 3.941852 1.543029 7.602413 5.400146 7.741564 6.755078 0.000000 3.432519 4.925228 6.489126 2.127702 1.107552 3.400640 2.682379 2.171528 3.861807 3.893471 6.173767 7.269652 8.775464 7.343084 9.053513 6.641097 8.553234 8.028762 8.899383 10.581148 0.000000 2.767135 4.924354 5.880806 2.168168 1.119765 2.737532 2.812335 2.175863 3.297290 4.299780 6.298578 7.145942 8.150972 6.876511 8.144470 7.092365 8.534817 8.485766 9.136991 9.617915 1.803575 0.000000 2.763370 3.597330 3.547895 2.155865 2.713741 1.119745 2.805150 3.282962 2.172350 3.808435 4.872369 5.296116 5.808672 4.665579 5.671625 6.033514 6.713418 7.295796 7.597704 7.141289 3.731811 2.533412 0.000000 3.440555 2.343703 2.321270 2.138113 3.400022 1.101680 2.692600 3.867675 2.175053 2.945466 3.414542 3.809466 4.728505 3.365647 4.978002 4.595612 5.186937 5.775003 6.031832 6.515397 4.242880 3.746147 1.791587 0.000000 4.794204 3.367624 5.535609 2.103797 2.517590 3.391813 1.108255 3.973068 4.566776 2.127436 4.560749 5.776120 7.499671 6.091876 7.988927 4.930272 6.993816 6.327056 7.245077 9.484312 2.267183 2.844614 3.655756 3.754627 0.000000 4.641001 2.612462 4.240933 2.169834 2.980227 2.657170 1.117726 4.353283 4.136337 2.166764 3.941979 4.847525 6.112121 4.843614 6.426521 4.750865 6.177222 6.107388 6.725198 7.888799 3.352834 2.903872 2.538216 2.823169 1.789592 0.000000 2.122364 5.507618 6.341646 2.735062 2.174823 3.280452 4.075831 1.112264 2.686326 4.908664 6.586228 7.441368 8.754531 7.343304 8.965073 7.163158 8.672612 8.426068 9.120511 10.471286 2.478243 3.094540 3.975201 4.093702 4.209156 4.831906 0.000000 2.061606 6.485982 7.162176 3.437623 2.192818 3.852906 4.649167 1.103253 3.337317 5.863689 7.731674 8.547478 9.581596 8.264427 9.557507 8.432593 9.877436 9.768238 10.435643 11.028449 2.549838 2.483578 4.069445 4.899028 4.637321 5.110972 1.811043 0.000000 2.065724 4.880281 3.955714 3.437708 3.847027 2.185001 4.651495 3.332461 1.102026 5.295159 5.835158 5.984445 6.227050 5.191217 5.990390 6.980149 7.254017 8.070529 8.201840 7.363762 4.890969 4.076983 2.482632 2.549585 5.491856 4.790026 3.674452 4.115149 0.000000 2.123892 4.408011 4.332488 2.747565 3.288947 2.175430 4.090685 2.687109 1.111311 4.515163 5.288731 5.745185 6.688121 5.390513 6.854078 6.159511 6.943584 7.271201 7.628842 8.309628 4.089746 3.993840 3.095875 2.500699 4.802269 4.642148 2.485313 3.675175 1.809439 0.000000 5.349538 2.124844 4.576653 2.679726 3.885331 3.556906 2.171389 4.799705 4.540403 1.107316 2.775489 4.122185 6.361091 4.848644 7.230995 2.851051 5.131308 4.197847 5.181796 8.711036 3.865910 4.638925 4.345676 3.283650 2.546106 3.085363 4.541929 5.766506 5.397413 4.271807 0.000000 6.346958 2.119492 4.821732 3.456900 4.555845 4.259802 2.179175 5.822552 5.593667 1.110570 2.751302 4.097356 6.227508 4.877911 7.092998 2.793003 5.070761 4.120928 5.102875 8.496195 4.492880 4.955432 4.661451 3.954349 2.386273 2.549353 5.842058 6.693285 6.351211 5.620247 1.817748 0.000000 8.681039 4.612607 3.228966 7.193468 8.547598 6.400028 6.745663 9.252855 7.339497 6.033113 4.042516 2.770961 1.108056 2.176790 2.193211 5.031776 2.871598 5.075743 4.151785 2.817910 9.224913 8.632558 6.406874 5.398106 7.725033 6.328631 9.451322 10.251439 7.127433 7.528939 6.643824 6.233288 0.000000 8.429309 4.998305 3.062290 7.333851 8.705355 6.388978 7.204613 9.139421 6.998568 6.470487 4.361849 2.948928 1.111533 2.165771 2.173913 5.355586 2.913208 5.312797 4.260613 2.765114 9.451074 8.929107 6.580199 5.335729 8.254293 6.984721 9.212132 10.170401 6.661007 7.021048 6.848843 6.903211 1.771258 0.000000 7.104323 5.274184 2.601487 6.697045 7.819159 5.414626 6.853474 8.092942 5.834859 6.661566 5.307657 4.242424 2.170360 2.768710 1.104923 6.632175 4.924077 7.058506 6.326122 2.189392 8.755143 7.821061 5.293808 4.603031 7.950815 6.450204 8.400770 8.996130 5.208534 6.176701 7.177670 7.289952 3.096536 2.537324 0.000000 7.462877 4.976735 2.852886 6.614612 7.713966 5.496038 6.441902 8.287862 6.301078 6.307042 5.104544 4.164288 2.172838 2.820837 1.106575 6.426217 4.926716 6.923549 6.282925 2.186580 8.582663 7.550135 5.144176 4.742993 7.472471 5.805082 8.729334 9.153790 5.847253 6.808653 7.050468 6.726152 2.537172 3.086819 1.763470 0.000000 7.523804 2.730425 5.098323 4.871543 6.149661 5.452443 4.040273 7.102652 6.514825 2.523333 2.186658 3.469674 6.043351 4.763644 7.272880 1.092949 3.904102 2.164169 3.432500 8.562548 6.104940 6.784944 6.124661 4.826967 4.374873 4.573944 6.819677 8.084806 7.191364 6.198122 2.322960 2.271976 6.023012 6.392758 7.488729 7.233443 0.000000 9.119260 4.584509 3.924367 7.424729 8.899027 6.882392 7.018163 9.512800 7.684055 5.892126 3.441316 2.173161 2.577446 2.713942 4.093354 3.905463 1.094260 3.419312 2.160951 4.731195 9.425313 9.274814 7.268837 5.788416 7.927966 6.971843 9.426634 10.594702 7.648852 7.519536 6.141579 6.083747 2.436120 2.221521 4.574349 4.693889 4.998266 0.000000 9.640470 4.628250 6.227409 7.186998 8.537754 7.520323 6.437814 9.371765 8.466642 4.907942 3.444030 3.950285 6.308692 5.451799 7.787283 2.168136 3.429264 1.095754 2.180401 8.781399 8.549199 9.178242 8.193282 6.695135 6.842839 6.845897 9.006863 10.398154 8.976580 8.041428 4.701278 4.619532 6.090681 6.331079 8.146879 8.002812 2.479812 4.328396 0.000000 10.328206 5.327517 5.797682 8.228340 9.695977 8.105046 7.629397 10.408913 8.964630 6.205337 3.938960 3.465464 4.984183 4.703431 6.523611 3.442665 2.176841 2.183028 1.094368 7.179893 9.966562 10.229939 8.665532 7.084414 8.307481 7.807992 10.139578 11.493982 9.183061 8.609444 6.208525 6.121827 4.675080 4.699309 6.987963 6.992744 4.336970 2.489513 2.520691 0.000000 9.643826 7.109254 4.727060 9.055547 10.265531 7.871724 9.023994 10.602060 8.336277 8.577789 6.729593 5.373376 2.832020 4.251534 2.200362 7.829849 5.408373 7.825684 6.724815 1.106960 11.146323 10.279806 7.775983 6.969687 10.099834 8.590615 10.848573 11.531188 7.718637 8.571113 9.087869 9.023329 3.190969 2.580480 2.557095 3.112824 8.839946 4.595596 8.835160 7.031280 0.000000 9.328136 7.348873 4.924864 8.934481 9.985353 7.677261 8.909644 10.354663 8.179801 8.740418 7.274218 6.083420 3.521771 4.761850 2.197007 8.517035 6.441761 8.748805 7.813141 1.105186 10.922387 9.810080 7.333826 6.938813 9.961092 8.303740 10.776705 11.183337 7.489621 8.635944 9.395329 9.185200 3.830003 3.785534 2.535643 2.528402 9.435597 5.814151 9.803765 8.270952 1.785667 0.000000 9.917849 6.885846 4.871403 8.994640 10.186369 7.930515 8.711040 10.755957 8.675869 8.299376 6.563468 5.305278 2.829375 4.282762 2.203445 7.647490 5.402437 7.694414 6.674513 1.106737 11.010652 10.075294 7.676728 7.064925 9.722256 8.111441 11.109747 11.659271 8.172560 9.044525 8.983476 8.564978 2.636343 3.122695 3.116460 2.561549 8.616038 4.706801 8.692116 7.025865 1.786784 1.785837 0.000000 C16H23NO3 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 0 254.17609999999985 AuxInfo=1/0/N:20,15,19,18,13,17,16,5,6,7,8,9,10,12,14,11,4,3,1,2/E:(8,9)(11,12)/CRV:3.3,4.3,6.3,7.3,14.3,15.3,16.3,18.1/rA:43OOO1NCCCCCCC3C3CC3CC3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s4;s1s5;s1s6;s2s7;s2;s11;;s3s12s13;s13;s11;s12;s16;s17s18;s15;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s15;s15;s16;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4096769 0.1852696 0.1366778 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= 13861 NPrTT= 69867 LenC2= 11975 LenP2D= 37250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.49D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 236 236 236 236 236 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -902.348907427691 -902.468081473789 -0.119174046097 -902.574048168531 -0.105966694742 -900.428004833385 2.146043335146 -902.429626704572 -2.001621871187 -902.684728708674 -0.255102004102 -902.698578405933 -0.013849697259 -902.701429212640 -0.002850806707 -902.701845168050 -0.000415955410 -902.701864218609 -0.000019050560 -902.702027561907 -0.000163343298 -902.702029800737 -0.000002238829 -902.702029880946 -0.000000080209 -902.702031582066 -0.000001701121 -902.702031772471 -0.000000190405 -902.702031782620 -0.000000010149 -902.702031782888 -0.000000000268 -902.702031782955 -0.000000000066 -902.702031782889 0.000000000065 -902.702031783 19 8.982154593989e+02 -5.207087016229e+03 1.855089026814e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203548 IEndB= 203548 NGot= 402653184 MDV= 402527039 LenX= 402527039 LenY= 402466082 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= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652504 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= 750000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.28D-14 1.00D-09 XBig12= 3.75D+02 1.05D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.28D-14 1.00D-09 XBig12= 1.25D+02 2.11D+00. 129 vectors produced by pass 2 Test12= 1.28D-14 1.00D-09 XBig12= 4.01D-01 5.95D-02. 129 vectors produced by pass 3 Test12= 1.28D-14 1.00D-09 XBig12= 1.87D-04 7.78D-04. 69 vectors produced by pass 4 Test12= 1.28D-14 1.00D-09 XBig12= 2.10D-08 1.35D-05. 4 vectors produced by pass 5 Test12= 1.28D-14 1.00D-09 XBig12= 2.36D-12 1.64D-07. 2 vectors produced by pass 6 Test12= 1.28D-14 1.00D-09 XBig12= 1.10D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 591 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.558 -4.061 217.037 -17.032 1.487 128.511 382.272 -24.364 385.641 -41.553 6.220 213.123 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4886.300S Mon May 1 21:35:00 2017 -18.79775 -18.74750 -18.74254 -13.98465 -9.98612 -9.98182 -9.95818 -9.92775 -9.92709 -9.92515 -9.92404 -9.92210 -9.91899 -9.91759 -9.91402 -9.91361 -9.90207 -9.89241 -9.88869 -9.88128 -0.97857 -0.94221 -0.91532 -0.83025 -0.78846 -0.71964 -0.71074 -0.69696 -0.68165 -0.67178 -0.63595 -0.61469 -0.57989 -0.57146 -0.56473 -0.53638 -0.52781 -0.50050 -0.49043 -0.47777 -0.44923 -0.44063 -0.43286 -0.41932 -0.41360 -0.41210 -0.40477 -0.40203 -0.39857 -0.39428 -0.37959 -0.37246 -0.36485 -0.35382 -0.35018 -0.34830 -0.33997 -0.33312 -0.33157 -0.32714 -0.32343 -0.30783 -0.30483 -0.29814 -0.29311 -0.29147 -0.28775 -0.28172 -0.28023 -0.23996 -0.23989 -0.20522 -0.19304 -0.18734 -0.16044 -0.08976 -0.04068 -0.01352 0.04307 0.06657 0.08074 0.08536 0.08938 0.09530 0.09836 0.10432 0.11037 0.11579 0.12204 0.12310 0.12626 0.13578 0.13988 0.14156 0.15605 0.15826 0.15946 0.16503 0.16685 0.17061 0.17361 0.17642 0.17828 0.18184 0.18226 0.19070 0.19869 0.20278 0.20970 0.21293 0.21802 0.22118 0.22265 0.22503 0.23399 0.23665 0.24560 0.25046 0.25325 0.26380 0.26702 0.27378 0.27773 0.28947 0.29487 0.29936 0.31053 0.31889 0.32291 0.32622 0.32868 0.33232 0.33613 0.34485 0.34758 0.35244 0.35566 0.36359 0.37248 0.37392 0.38206 0.38713 0.38977 0.39431 0.39862 0.40160 0.40797 0.42044 0.42426 0.43602 0.44530 0.45096 0.45812 0.46516 0.46846 0.47666 0.48397 0.49221 0.51104 0.52905 0.53626 0.53909 0.55459 0.58534 0.59954 0.60790 0.63362 0.64577 0.65666 0.68090 0.70046 0.72948 0.74945 0.75824 0.77785 0.81968 0.82894 0.85025 0.85824 0.87353 0.87622 0.88684 0.89397 0.91477 0.91838 0.93454 0.94607 0.95299 0.95850 0.96985 0.97319 0.97977 0.99021 0.99909 1.02073 1.03994 1.05234 1.07389 1.08028 1.08906 1.09652 1.10485 1.10812 1.11449 1.13058 1.13837 1.15115 1.15578 1.16973 1.17298 1.19654 1.20656 1.22317 1.23936 1.25306 1.31617 1.33616 1.38270 1.40464 1.47756 1.50721 1.53974 1.54874 1.69292 1.72690 1.81515 22.29645 22.47613 22.50790 22.52549 22.54914 22.56462 22.56973 22.60456 22.60780 22.64037 22.64737 22.66024 22.67544 22.68843 22.69868 22.77135 31.54369 41.53815 41.55060 41.57233 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 O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.249913 -0.245915 -0.209748 -0.100158 -0.351938 -0.375128 -0.363671 -0.312865 -0.328165 -0.281283 0.256799 0.167036 -0.486126 0.121199 -0.366636 -0.361579 -0.320400 -0.227155 -0.275983 -0.690874 0.201448 0.189361 0.178593 0.315528 0.194412 0.206116 0.187745 0.208399 0.217974 0.189515 0.225876 0.197004 0.234332 0.218369 0.226372 0.213081 0.255327 0.245176 0.230249 0.232767 0.204783 0.223418 0.206660 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 O O O N C C C C C C C C C C C C C C C C -0.249913 -0.245915 -0.209748 -0.100158 0.038871 0.118993 0.036857 0.083278 0.079324 0.141596 0.256799 0.167036 -0.033426 0.121199 0.072817 -0.106252 -0.075224 0.003095 -0.043215 -0.056013 0.00000 1.08624644e+00 -1.67816586e+00 5.92363940e-01 2.32557695e+02 -4.06050160e+00 2.17036787e+02 -1.70320338e+01 1.48652909e+00 1.28510561e+02 -12.1945 -8.3241 0.0003 0.0005 0.0006 8.4107 18.6970 23.9797 39.4775 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.6194 23.1625 39.3529 53.0093 56.9319 77.1436 87.5152 101.6676 119.8727 138.6442 152.2708 215.5485 225.9082 234.6103 250.2282 254.8829 267.6665 280.0033 334.8829 363.6450 383.5581 396.6248 415.0269 424.2555 467.9112 485.2114 502.5539 532.0578 573.8420 585.3561 599.1121 642.0040 727.9902 735.4295 746.5804 755.2863 759.6787 788.7444 802.5862 842.9999 850.6863 868.9972 879.2266 892.2459 918.0185 941.7339 947.2330 980.7541 983.4549 1001.1195 1025.3026 1028.4923 1047.9332 1054.8229 1059.7243 1080.2915 1082.3393 1085.0907 1108.5213 1111.4406 1134.9960 1143.1380 1153.5986 1179.3072 1193.7466 1204.5614 1218.3156 1220.9405 1227.4825 1243.5582 1271.3431 1277.6683 1284.9243 1294.8461 1295.6838 1305.7668 1334.7086 1342.9899 1347.5022 1362.2184 1368.0762 1376.5355 1385.8676 1388.5630 1394.4616 1425.6835 1437.8128 1444.5395 1445.4090 1449.1175 1453.2438 1459.9958 1470.9464 1476.8260 1477.0482 1480.5465 1484.3748 1565.9044 1595.1456 1605.6738 2860.5077 2867.6607 2888.6721 2947.1477 2954.8750 2956.4964 2959.5824 2970.2406 3003.3990 3014.2146 3015.8261 3018.9766 3038.0125 3047.1588 3073.1655 3073.4768 3076.9538 3082.5596 3088.9172 3134.2745 3150.0588 3167.3630 3177.2211 3.7801 4.7938 4.5347 1.7646 3.0735 3.4590 4.4824 4.9406 3.5902 3.7303 3.7286 3.6062 1.1101 4.0340 3.4960 2.3113 2.5798 4.5677 2.0321 4.2748 4.4932 2.9925 2.6532 3.5318 2.8225 3.0978 3.3467 4.0615 2.6994 1.9288 4.4201 5.9562 1.6947 2.6213 3.2091 2.1526 1.3745 4.5105 4.0420 1.5987 1.4212 2.8088 1.4976 2.1843 3.0706 1.7301 1.7089 1.3331 3.1000 2.8802 2.1204 2.2342 2.4201 2.0087 2.4717 1.5610 2.2538 3.5038 2.2571 2.3519 1.9721 2.2781 2.8783 1.0858 1.0724 2.3787 1.3657 1.2086 2.9837 1.1937 1.2525 1.3946 1.4527 1.3201 1.2192 1.3114 1.2641 1.2755 1.6487 1.6863 1.3090 1.5562 2.5619 1.2190 1.5014 1.8680 1.1605 1.0846 1.0868 1.1986 1.1015 1.0919 1.0576 1.1392 1.0443 1.9459 1.0765 6.5709 8.3019 6.1615 1.0695 1.0702 1.0690 1.0665 1.0580 1.0623 1.0672 1.0360 1.0629 1.0906 1.0941 1.0885 1.1049 1.0993 1.0991 1.0963 1.1015 1.0904 1.0969 1.0861 1.0896 1.0944 1.0978 0.0005 0.0015 0.0041 0.0029 0.0059 0.0121 0.0202 0.0301 0.0304 0.0422 0.0509 0.0987 0.0334 0.1308 0.1290 0.0885 0.1089 0.2110 0.1343 0.3331 0.3895 0.2774 0.2693 0.3745 0.3641 0.4297 0.4980 0.6774 0.5237 0.3894 0.9348 1.4464 0.5292 0.8353 1.0539 0.7235 0.4674 1.6533 1.5340 0.6694 0.6060 1.2497 0.6821 1.0245 1.5247 0.9040 0.9034 0.7555 1.7665 1.7008 1.3133 1.3924 1.5659 1.3168 1.6354 1.0733 1.5556 2.4307 1.6342 1.7118 1.4968 1.7539 2.2568 0.8897 0.9004 2.0335 1.1943 1.0615 2.6487 1.0876 1.1927 1.3414 1.4132 1.3040 1.2059 1.3174 1.3268 1.3554 1.7638 1.8436 1.4435 1.7374 2.8991 1.3848 1.7202 2.2371 1.4136 1.3335 1.3378 1.4829 1.3706 1.3713 1.3483 1.4639 1.3423 2.5131 1.3975 9.4930 12.4459 9.3595 5.1561 5.1854 5.2555 5.4577 5.4427 5.4710 5.5074 5.3850 5.6490 5.8379 5.8628 5.8452 6.0084 6.0137 6.1157 6.1017 6.1443 6.1048 6.1663 6.2861 6.3705 6.4687 6.5295 1.9229 0.4794 0.1212 0.0148 0.1156 1.4915 0.6387 2.9560 2.2551 0.2626 1.2672 3.4682 0.1477 0.2549 1.2069 9.2625 7.8730 5.6581 6.1035 2.5045 1.4915 1.3754 2.4978 0.3996 0.8562 1.5646 4.6136 1.3190 1.1022 10.0212 6.0473 13.7599 17.0097 6.3828 8.7485 31.5623 56.5367 0.9744 25.6202 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