Gaussian 09 GINC-KIMIK2033 CBGUSER 000134090 EM64L-G09RevD.01 7-Jul-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 318.1802999999998 0 1 AuxInfo=1/0/N:22,12,13,17,21,23,20,19,11,14,16,15,18,24,10,9,8,6,7,2,1,3,4,5/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1,24.1/rA:43O1O1O1OO1NNNNN2CCCCC3C3CC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s7;s1s7s11;s2s6s13;s14;s3s8s14;s9s17;s8;s10s19;s20;s9s10;s4s5s20;s11;s12;s12;s13;s13;s14;s6;s7;s17;s17;s8;s20;s9;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5542.inp" -scrdir="/scratch/" chk=000134090.chk nprocshared=4 mem=7GB #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 000134090 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 19 20 20 20 21 22 22 22 23 15 16 18 24 43 24 11 16 31 14 15 32 18 20 35 19 23 37 21 23 12 15 25 13 26 27 16 28 29 17 18 30 19 33 34 21 22 24 36 38 39 40 41 42 1.2282 1.2213 1.2292 1.3546 0.9809 1.2266 1.4356 1.3907 1.0153 1.4417 1.3863 1.0161 1.3879 1.4451 1.0158 1.3665 1.3672 1.0114 1.3724 1.3145 1.5169 1.4952 1.094 1.5285 1.0937 1.0977 1.5091 1.0944 1.0925 1.5335 1.5251 1.097 1.5105 1.0981 1.0977 1.3751 1.5213 1.5195 1.0964 1.0805 1.0952 1.0953 1.0963 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 11 11 16 14 14 15 18 18 20 19 19 23 21 6 6 6 12 12 15 11 11 11 13 13 26 12 12 12 16 16 28 7 7 7 17 17 18 1 1 7 2 2 6 14 14 14 19 19 33 3 3 8 9 9 17 8 8 8 22 22 24 10 10 19 20 20 20 39 39 40 9 9 10 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 43 16 31 31 15 32 32 20 35 35 23 37 37 23 12 15 25 15 25 25 13 26 27 26 27 27 16 28 29 28 29 29 17 18 30 18 30 30 7 11 11 6 13 13 19 33 34 33 34 34 8 14 14 17 21 21 22 24 36 24 36 36 19 38 38 39 40 41 40 41 41 10 42 42 5 20 20 111.9701 112.9743 123.8029 123.1725 123.2795 117.6882 118.968 123.2267 119.1952 117.5712 107.4456 126.4476 126.1066 104.7597 103.7793 106.7225 109.8236 112.7916 113.0888 110.2278 104.305 115.1838 109.3061 111.7077 108.7094 107.4789 103.4947 111.3967 111.8355 108.7594 111.0296 110.1265 112.0303 107.4275 106.8758 110.3667 110.7273 109.2788 125.7836 121.8483 112.3596 127.2535 125.3361 107.3808 112.3688 109.7393 110.6458 107.2396 110.1139 106.5072 124.9894 122.9455 112.0244 122.7551 104.8337 132.4113 110.3115 111.8744 107.7441 110.3669 109.6643 106.7655 111.1634 121.1442 127.6925 111.1653 111.1205 111.0759 108.0705 107.6011 107.6459 111.7976 122.0951 126.1072 122.2859 114.7164 122.9951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D109 D110 D111 D112 D113 D114 43 43 16 16 16 31 31 31 11 11 31 31 15 15 15 32 32 32 14 14 32 32 20 20 35 35 18 18 18 35 35 35 23 23 37 37 19 19 37 37 23 23 21 21 6 6 6 15 15 15 25 25 25 6 6 12 12 25 25 11 11 11 26 26 26 27 27 27 12 12 28 28 29 29 7 7 7 18 18 18 30 30 30 7 7 17 17 30 30 14 14 33 33 34 34 9 9 17 17 8 8 8 24 24 24 36 36 36 8 8 22 22 36 36 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 11 11 11 11 11 11 16 16 16 16 14 14 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 20 20 19 19 19 19 23 23 23 23 21 21 23 23 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 5 20 12 15 25 12 15 25 2 13 2 13 17 18 30 17 18 30 1 11 1 11 3 14 3 14 22 24 36 22 24 36 17 21 17 21 10 42 10 42 19 38 9 42 13 26 27 13 26 27 13 26 27 1 7 1 7 1 7 16 28 29 16 28 29 16 28 29 2 6 2 6 2 6 19 33 34 19 33 34 19 33 34 3 8 3 8 3 8 9 21 9 21 9 21 10 38 10 38 39 40 41 39 40 41 39 40 41 4 5 4 5 4 5 0.1995 179.6332 -17.7118 101.6389 -138.8844 164.7987 -75.8507 43.626 -177.658 0.4331 -0.1502 177.9409 152.0377 -86.5949 30.5892 -30.9115 90.4559 -152.36 -0.0084 178.9397 -177.0234 1.9247 -0.0039 -177.734 -179.0251 3.2447 -89.6576 147.0782 30.0243 89.3785 -33.8857 -150.9396 -179.9984 -0.0159 0.1273 -179.8902 -0.0113 -179.9256 179.8636 -0.0507 -0.0439 179.9406 0.0333 179.9434 27.1749 149.9744 -88.9343 -87.9379 34.8616 155.9529 146.1302 -91.0703 30.021 -0.6786 -179.6741 112.6502 -66.3453 -119.8932 61.1113 -26.8907 89.8042 -146.4761 -151.9323 -35.2374 88.4824 89.6341 -153.6711 -29.9513 -164.9843 16.8782 76.478 -101.6595 -44.8479 137.0146 -159.2161 -39.9963 77.2485 81.1239 -159.6563 -42.4115 -40.0096 79.2101 -163.5451 -34.9763 142.8078 87.4283 -94.7876 -150.5798 27.2043 -122.9006 57.1223 116.4285 -63.5485 0.9313 -179.0457 0.0373 -179.946 -179.9827 0.0341 178.3745 57.9677 -61.8423 -57.4881 -177.8949 62.2951 59.8608 -60.546 179.644 4.1314 -176.4393 -119.1015 60.3277 121.773 -58.7977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 258 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= 16653 NPrTT= 85639 LenC2= 14034 LenP2D= 43582. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.82D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00005 0.00075 0.00313 0.00446 0.00480 0.00601 0.00728 0.00857 0.01199 0.01241 0.01373 0.01520 0.01604 0.01829 0.02123 0.02287 0.02303 0.02590 0.02789 0.03142 0.03394 0.03684 0.04096 0.04260 0.04296 0.04570 0.04633 0.04843 0.04856 0.05291 0.05344 0.05365 0.05514 0.05651 0.05670 0.05778 0.06014 0.06230 0.06816 0.07079 0.07190 0.07585 0.08370 0.08622 0.09429 0.10077 0.11309 0.12160 0.13352 0.13498 0.14544 0.15437 0.15629 0.15840 0.15873 0.15966 0.16004 0.16029 0.16106 0.16329 0.18992 0.19392 0.20495 0.21651 0.22257 0.22590 0.22956 0.23546 0.23760 0.24329 0.24471 0.25093 0.25606 0.25894 0.26980 0.28113 0.28444 0.29550 0.29709 0.30003 0.30340 0.30633 0.31407 0.32324 0.33866 0.33921 0.33986 0.34027 0.34103 0.34146 0.34215 0.34233 0.34313 0.34454 0.34479 0.34621 0.35916 0.35974 0.36780 0.38174 0.39459 0.40197 0.43468 0.43844 0.44990 0.45088 0.45233 0.45639 0.46172 0.47614 0.48091 0.50144 0.50370 0.51251 0.52121 0.54962 0.60084 0.62499 0.80170 0.91188 0.91906 0.94031 2.41657 RFO step: Lambda=-3.19967941D-08. 1 2 0.00063770 0.00000066 0.00000061 0.00000020 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 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 D109 D110 D111 D112 D113 D114 2.41546 2.39849 2.41354 2.61309 1.90916 2.36056 2.79736 2.61250 1.93390 2.81086 2.59053 1.93132 2.58854 2.77371 1.95302 2.64986 2.61909 1.94274 2.65364 2.55375 2.94804 2.93131 2.08580 2.93537 2.08505 2.08407 2.90120 2.08941 2.08204 2.92885 2.95116 2.08882 2.84222 2.08819 2.09609 2.64861 2.92283 2.92248 2.08977 2.05704 2.08274 2.08378 2.08871 2.05451 2.01435 1.98469 2.09777 2.11733 2.13150 2.04716 2.10011 2.13632 2.04824 2.07825 1.88201 2.12910 2.26985 1.83305 1.77594 1.86038 1.93193 2.08671 1.95396 1.85060 1.83511 1.97691 1.88587 1.98953 1.91677 1.85787 1.82603 1.98461 1.97893 1.88067 1.92446 1.86714 1.90480 1.90798 1.86511 1.96326 1.92683 1.89321 2.13116 2.06616 2.08433 2.18632 2.21426 1.88130 2.00811 1.87777 1.88928 1.88491 1.91751 1.88225 2.15797 2.13425 1.99088 2.14634 1.83045 2.30530 1.95012 1.97400 1.86398 1.91529 1.91021 1.84583 1.93458 2.11094 2.23764 1.91395 1.91915 1.94080 1.90527 1.89032 1.89374 1.94464 2.15350 2.18504 2.16851 1.96153 2.15310 0.04967 -3.10164 -0.43725 1.76187 -2.51644 3.12612 -0.95795 1.04692 -2.84924 0.24045 -0.13468 2.95501 2.69717 -1.43209 0.61346 -0.54513 1.60880 -2.62883 -0.00456 3.07653 -3.04246 0.03862 0.12550 -3.00215 3.04935 -0.07830 -2.39162 1.71996 -0.30330 0.97131 -1.20030 3.05962 -3.10538 -0.00852 0.10107 -3.08526 0.00741 -3.13403 3.07713 -0.06431 -0.00270 3.13196 -0.00291 3.13852 0.44414 2.62743 -1.60208 -1.59715 0.58614 2.63982 2.50762 -1.59228 0.46140 1.11332 -1.97002 3.11026 0.02692 -0.94588 2.25396 -0.32405 1.72338 -2.42166 -2.49942 -0.45199 1.68615 1.70102 -2.53474 -0.39659 -3.12560 0.06897 1.04006 -2.04856 -0.99198 2.20258 -3.01608 -0.91475 1.11500 1.14637 -3.03549 -1.00574 -0.97106 1.13027 -3.12317 -1.89455 1.23332 0.22438 -2.93094 2.36090 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0.00014 0.00026 0.00005 -0.00001 -0.00001 -0.00005 -0.00010 -0.00011 0.00007 0.00002 0.00001 0.00013 0.00022 0.00020 0.00029 0.00008 0.00018 0.00003 0.00002 0.00001 -0.00003 0.00006 0.00000 0.00000 -0.00003 -0.00001 0.00005 -0.00001 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00013 0.00003 -0.00002 0.00004 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00000 -0.00001 -0.00002 0.00004 -0.00004 0.00002 -0.00005 -0.00001 -0.00002 0.00001 0.00004 0.00003 -0.00006 0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00008 0.00005 -0.00002 0.00002 -0.00001 0.00005 0.00000 -0.00007 0.00007 0.00000 -0.00002 0.00001 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00003 -0.00006 0.00000 0.00006 0.00002 -0.00001 0.00000 -0.00007 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0.00018 -0.00012 -0.00010 -0.00010 -0.00020 -0.00018 -0.00018 -0.00021 -0.00019 -0.00019 0.00224 0.00208 0.00237 0.00221 0.00235 0.00219 0.00003 0.00002 0.00002 -0.00008 0.00009 0.00000 -0.00001 -0.00006 0.00000 0.00007 -0.00003 -0.00002 -0.00003 0.00004 -0.00004 0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00006 -0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00002 0.00001 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00024 0.00005 -0.00004 0.00013 -0.00004 0.00003 0.00008 -0.00004 0.00009 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00013 -0.00006 0.00001 0.00000 0.00011 0.00001 -0.00002 0.00002 -0.00007 0.00005 0.00000 0.00003 -0.00009 0.00006 -0.00002 -0.00004 0.00005 -0.00009 -0.00004 -0.00003 0.00005 0.00000 0.00012 0.00000 -0.00011 0.00010 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00001 -0.00001 0.00002 0.00000 -0.00006 0.00001 0.00005 -0.00001 0.00000 0.00003 -0.00009 -0.00006 0.00005 -0.00003 0.00010 0.00006 0.00001 0.00000 -0.00001 0.00007 0.00002 -0.00007 -0.00002 -0.00004 0.00004 0.00002 -0.00002 0.00000 0.00010 -0.00016 0.00006 0.00070 0.00063 0.00026 0.00024 0.00026 -0.00010 -0.00013 -0.00010 0.00012 -0.00011 0.00044 0.00021 -0.00028 -0.00031 -0.00021 0.00053 0.00050 0.00059 0.00017 -0.00003 -0.00066 -0.00086 0.00000 0.00002 0.00019 0.00021 -0.00005 0.00012 0.00005 -0.00025 -0.00008 -0.00015 -0.00021 0.00011 -0.00022 0.00010 -0.00008 -0.00013 -0.00008 -0.00012 0.00006 -0.00011 0.00002 0.00006 -0.00030 -0.00039 -0.00038 -0.00018 -0.00026 -0.00025 -0.00035 -0.00043 -0.00042 0.00010 0.00029 0.00007 0.00025 0.00018 0.00037 0.00024 0.00019 0.00024 0.00030 0.00024 0.00029 0.00030 0.00025 0.00029 -0.00031 -0.00008 -0.00021 0.00002 -0.00024 -0.00001 0.00008 0.00005 0.00003 0.00017 0.00014 0.00012 -0.00001 -0.00004 -0.00006 -0.00014 -0.00016 -0.00026 -0.00027 -0.00015 -0.00017 -0.00006 -0.00048 -0.00001 -0.00043 -0.00002 -0.00044 -0.00011 0.00008 0.00026 0.00044 -0.00007 -0.00011 -0.00011 -0.00025 -0.00028 -0.00029 -0.00014 -0.00017 -0.00018 0.00237 0.00230 0.00257 0.00250 0.00243 0.00237 2.41550 2.39851 2.41356 2.61302 1.90925 2.36055 2.79735 2.61244 1.93391 2.81094 2.59050 1.93130 2.58851 2.77375 1.95298 2.64987 2.61909 1.94275 2.65363 2.55373 2.94810 2.93129 2.08578 2.93538 2.08506 2.08404 2.90122 2.08941 2.08202 2.92883 2.95113 2.08880 2.84222 2.08820 2.09608 2.64860 2.92283 2.92247 2.08973 2.05704 2.08276 2.08377 2.08871 2.05451 2.01459 1.98475 2.09773 2.11746 2.13146 2.04719 2.10019 2.13628 2.04833 2.07824 1.88200 2.12910 2.26986 1.83304 1.77599 1.86025 1.93187 2.08672 1.95395 1.85071 1.83512 1.97689 1.88589 1.98947 1.91682 1.85788 1.82605 1.98452 1.97900 1.88065 1.92442 1.86719 1.90471 1.90794 1.86508 1.96330 1.92683 1.89333 2.13117 2.06605 2.08442 2.18633 2.21421 1.88132 2.00813 1.87773 1.88929 1.88490 1.91754 1.88226 2.15792 2.13426 1.99093 2.14633 1.83044 2.30534 1.95003 1.97393 1.86402 1.91526 1.91031 1.84589 1.93459 2.11093 2.23764 1.91402 1.91917 1.94073 1.90525 1.89028 1.89378 1.94466 2.15348 2.18504 2.16861 1.96137 2.15316 0.05037 -3.10101 -0.43699 1.76210 -2.51618 3.12602 -0.95808 1.04682 -2.84912 0.24034 -0.13424 2.95522 2.69688 -1.43240 0.61325 -0.54460 1.60930 -2.62824 -0.00439 3.07649 -3.04312 0.03776 0.12551 -3.00213 3.04955 -0.07809 -2.39167 1.72008 -0.30325 0.97106 -1.20038 3.05947 -3.10559 -0.00841 0.10085 -3.08516 0.00733 -3.13416 3.07705 -0.06443 -0.00265 3.13185 -0.00290 3.13858 0.44384 2.62704 -1.60245 -1.59733 0.58588 2.63957 2.50727 -1.59271 0.46098 1.11342 -1.96973 3.11032 0.02717 -0.94571 2.25433 -0.32381 1.72356 -2.42143 -2.49912 -0.45175 1.68645 1.70132 -2.53449 -0.39630 -3.12591 0.06889 1.03985 -2.04854 -0.99223 2.20258 -3.01600 -0.91470 1.11503 1.14653 -3.03535 -1.00562 -0.97108 1.13022 -3.12323 -1.89469 1.23316 0.22412 -2.93122 2.36074 -0.79459 -1.26504 1.93441 2.92078 -0.16295 0.87201 -2.21173 0.00692 -3.12693 3.09830 -0.03555 -3.12083 1.06720 -1.03068 -0.91693 -3.01209 1.17321 1.10143 -0.99373 -3.09161 0.03395 -3.11734 -2.15632 0.97558 2.06803 -1.08325 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000053 0.000011 0.005225 0.000638 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.831680e-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 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 13 14 14 14 17 17 17 19 20 20 20 21 22 22 22 23 15 16 18 24 43 24 11 16 31 14 15 32 18 20 35 19 23 37 21 23 12 15 25 13 26 27 16 28 29 17 18 30 19 33 34 21 22 24 36 38 39 40 41 42 1.2782 1.2692 1.2772 1.3828 1.0103 1.2492 1.4803 1.3825 1.0234 1.4874 1.3709 1.022 1.3698 1.4678 1.0335 1.4022 1.386 1.0281 1.4042 1.3514 1.56 1.5512 1.1038 1.5533 1.1034 1.1028 1.5352 1.1057 1.1018 1.5499 1.5617 1.1054 1.504 1.105 1.1092 1.4016 1.5467 1.5465 1.1059 1.0885 1.1021 1.1027 1.1053 1.0872 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 11 11 16 14 14 15 18 18 20 19 19 23 21 6 6 6 12 12 15 11 11 11 13 13 26 12 12 12 16 16 28 7 7 7 17 17 18 1 1 7 2 2 6 14 14 14 19 19 33 3 3 8 9 9 17 8 8 8 22 22 24 10 10 19 20 20 20 39 39 40 9 9 10 4 4 5 4 6 6 6 7 7 7 8 8 8 9 9 9 10 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 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 43 16 31 31 15 32 32 20 35 35 23 37 37 23 12 15 25 15 25 25 13 26 27 26 27 27 16 28 29 28 29 29 17 18 30 18 30 30 7 11 11 6 13 13 19 33 34 33 34 34 8 14 14 17 21 21 22 24 36 24 36 36 19 38 38 39 40 41 40 41 41 10 42 42 5 20 20 115.4139 113.7145 120.1936 121.3142 122.1258 117.2935 120.3272 122.4019 117.3557 119.0749 107.8315 121.9887 130.0527 105.0262 101.7541 106.592 110.6915 119.5596 111.9534 106.0315 105.1438 113.2687 108.0522 113.9919 109.8228 106.4483 104.6236 113.7099 113.3844 107.7543 110.2632 106.9794 109.137 109.3194 106.863 112.4864 110.3995 108.4731 122.1067 118.3822 119.4231 125.2667 126.8677 107.7906 115.0565 107.5883 108.2478 107.9973 109.8655 107.8452 123.6427 122.2833 114.069 122.9762 104.8769 132.0842 111.7339 113.1017 106.7981 109.7382 109.4469 105.7581 110.8432 120.9479 128.2075 109.6613 109.9594 111.1997 109.164 108.3071 108.5034 111.4199 123.3863 125.1938 124.2463 112.3877 123.3635 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 D108 D109 D110 D111 D112 D113 43 43 16 16 16 31 31 31 11 11 31 31 15 15 15 32 32 32 14 14 32 32 20 20 35 35 18 18 18 35 35 35 23 23 37 37 19 19 37 37 23 23 21 21 6 6 6 15 15 15 25 25 25 6 6 12 12 25 25 11 11 11 26 26 26 27 27 27 12 12 28 28 29 29 7 7 7 18 18 18 30 30 30 7 7 17 17 30 30 14 14 33 33 34 34 9 9 17 17 8 8 8 24 24 24 36 36 36 8 8 22 22 36 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 24 24 11 11 11 11 11 11 16 16 16 16 14 14 14 14 14 14 15 15 15 15 18 18 18 18 20 20 20 20 20 20 19 19 19 19 23 23 23 23 21 21 23 23 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 13 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 24 24 24 24 24 5 20 12 15 25 12 15 25 2 13 2 13 17 18 30 17 18 30 1 11 1 11 3 14 3 14 22 24 36 22 24 36 17 21 17 21 10 42 10 42 19 38 9 42 13 26 27 13 26 27 13 26 27 1 7 1 7 1 7 16 28 29 16 28 29 16 28 29 2 6 2 6 2 6 19 33 34 19 33 34 19 33 34 3 8 3 8 3 8 9 21 9 21 9 21 10 38 10 38 39 40 41 39 40 41 39 40 41 4 5 4 5 4 2.846 -177.711 -25.0526 100.9475 -144.1817 179.1134 -54.8865 59.9843 -163.2492 13.7769 -7.7165 169.3096 154.5363 -82.0525 35.1488 -31.2337 92.1775 -150.6211 -0.2613 176.2719 -174.3202 2.213 7.1909 -172.0104 174.7152 -4.4861 -137.0298 98.5465 -17.3781 55.6518 -68.772 175.3035 -177.9249 -0.4884 5.7909 -176.7725 0.4244 -179.5666 176.3065 -3.6845 -0.1549 179.4482 -0.167 179.8238 25.4472 150.5407 -91.7923 -91.51 33.5835 151.2505 143.6758 -91.2307 26.4363 63.7888 -112.8736 178.2047 1.5423 -54.1951 129.1425 -18.5667 98.7422 -138.7511 -143.2061 -25.8971 96.6096 97.4613 -145.2297 -22.723 -179.0837 3.9515 59.5911 -117.3737 -56.8365 126.1987 -172.8086 -52.4113 63.8849 65.682 -173.9207 -57.6245 -55.6378 64.7594 -178.9444 -108.5495 70.664 12.8559 -167.9306 135.2693 -45.5172 -72.4781 110.8609 167.3494 -9.3116 49.9638 -126.6972 0.4023 -179.1645 177.5045 -2.0624 -178.8062 61.1522 -59.0473 -52.5221 -172.5638 67.2368 63.115 -56.9266 -177.1261 1.8091 -178.7422 -123.6953 55.7535 118.3499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.1802999999998 AuxInfo=1/0/N:22,12,13,17,21,23,20,19,11,14,16,15,18,24,10,9,8,6,7,2,1,3,4,5/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1,24.1/rA:43O1O1O1OO1NNNNN2CCCCC3C3CC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s7;s1s7s11;s2s6s13;s14;s3s8s14;s9s17;s8;s10s19;s20;s9s10;s4s5s20;s11;s12;s12;s13;s13;s14;s6;s7;s17;s17;s8;s20;s9;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.128224 0.000000 3.982096 6.616785 0.000000 4.947345 8.148734 4.736274 0.000000 6.473712 9.021890 5.157382 2.261473 0.000000 2.577798 2.341365 5.457700 7.395066 8.649880 0.000000 2.328394 5.525465 2.742911 5.581716 6.879282 3.604404 0.000000 3.980746 7.448317 2.322452 2.628265 3.611280 6.260742 3.536124 0.000000 6.389022 10.245667 4.646993 5.635211 6.726783 8.416652 4.892624 3.853528 0.000000 6.634126 10.742118 6.049178 5.361314 6.913380 8.903279 5.779823 4.537705 2.220800 0.000000 2.383692 3.535233 4.436854 7.070772 8.300914 1.435641 2.394637 5.490055 7.272432 7.992190 0.000000 3.409615 3.560695 4.165213 7.531993 8.381254 2.323662 2.995575 5.754690 7.718236 8.767598 1.516889 0.000000 3.601423 2.429209 4.667687 7.453518 8.114401 2.337828 3.993214 6.079418 8.660386 9.586815 2.404819 1.528535 0.000000 2.903044 6.626050 2.424065 4.588843 5.966805 4.839011 1.441663 2.416561 3.623549 4.469482 3.773380 4.333274 5.161683 0.000000 1.228203 4.272704 3.529375 5.661677 7.037964 2.351986 1.386284 4.124694 6.080540 6.661600 1.495161 2.508708 3.172757 2.488671 0.000000 3.302584 1.221305 5.618174 7.622323 8.567155 1.390711 4.386455 6.600916 9.184079 9.797296 2.356636 2.385473 1.509129 5.566972 3.198645 0.000000 4.312580 7.967172 3.230468 5.530417 6.848406 6.015801 2.467462 3.268549 2.526326 3.752955 4.800574 5.310249 6.372529 1.533460 3.740154 6.847989 0.000000 3.459261 6.772516 1.229224 3.906119 4.794252 5.407648 2.391949 1.387888 3.881557 4.981961 4.437523 4.581828 5.123676 1.525124 3.214204 5.789087 2.511051 0.000000 5.174592 9.104396 4.154453 5.199301 6.619340 7.196975 3.774295 3.363454 1.366450 2.266504 6.102641 6.717109 7.668321 2.529064 4.885169 8.051391 1.510512 3.216204 0.000000 5.029467 8.032256 2.891681 2.421761 2.417298 7.197074 4.782474 1.445146 4.756989 5.470863 6.531887 6.576463 6.666079 3.801009 5.258356 7.300898 4.583438 2.492538 4.577854 0.000000 5.371878 9.467093 5.147832 5.007456 6.727117 7.565203 4.488496 3.844145 2.172618 1.372377 6.648600 7.482475 8.334300 3.257044 5.343029 8.501164 2.640919 4.040775 1.375123 5.035638 0.000000 6.341359 9.405936 3.533411 3.477825 3.003585 8.467840 5.677626 2.435009 4.386295 5.359906 7.648367 7.600768 7.840481 4.562414 6.406975 8.607773 4.895877 3.291959 4.655666 1.521339 5.230473 0.000000 7.122068 11.130544 5.758268 5.704664 6.895704 9.316691 5.931854 4.505967 1.367191 1.314540 8.274574 8.850065 9.721789 4.591986 6.993881 10.126359 3.654512 4.862963 2.203763 5.288673 2.128533 4.854671 0.000000 5.438920 8.351464 4.254648 1.354553 1.226586 7.729306 5.756661 2.456340 5.700786 5.885063 7.300480 7.493815 7.376498 4.786390 5.971739 7.792598 5.680601 3.710443 5.470306 1.519503 5.579274 2.496484 5.933084 0.000000 3.093137 4.306624 5.060269 7.786900 9.139400 2.079183 2.681317 6.098395 7.319632 8.021126 1.093952 2.190703 3.328751 4.066129 2.136186 3.194352 4.802664 4.993234 6.123718 7.257154 6.657967 8.276416 8.322609 8.080383 0.000000 3.672072 4.471521 3.307818 7.192951 7.887267 3.273482 2.681129 5.170579 7.030064 8.288659 2.215670 1.093745 2.183900 3.862214 2.683657 3.322661 4.730608 3.909787 6.158455 5.935539 7.068932 6.818580 8.227596 7.008261 2.800706 0.000000 4.365748 3.926891 5.052783 8.615268 9.452038 2.810645 3.797018 6.762355 8.423542 9.545606 2.146349 1.097673 2.148882 5.185804 3.409976 2.863610 5.977745 5.529073 7.439862 7.600641 8.247597 8.552700 9.597697 8.567481 2.368784 1.767020 0.000000 3.387157 2.859289 4.048777 6.595631 7.100950 2.928113 3.908339 5.346116 8.268593 9.183542 2.913858 2.180545 1.094422 4.839972 3.168335 2.130150 6.155977 4.529536 7.346807 5.774758 8.000983 6.986105 9.288518 6.429813 3.957358 2.412329 3.035826 0.000000 4.692891 2.718671 5.390907 8.377740 8.852300 3.185620 4.950200 6.983019 9.543963 10.584121 3.317966 2.184545 1.092509 6.130872 4.228729 2.157393 7.269812 6.001855 8.608822 7.459460 9.343107 8.571559 10.653826 8.199220 4.095858 2.734853 2.347885 1.792813 0.000000 2.566372 6.618702 3.244906 4.065926 5.779454 4.851042 2.049405 2.480969 3.874747 4.137909 4.027889 4.858648 5.525422 1.097015 2.589406 5.664287 2.178461 2.152727 2.653541 3.902096 2.886033 4.817323 4.559060 4.563235 4.333698 4.584170 5.756279 5.178135 6.567217 0.000000 2.813459 2.688353 6.206346 7.652751 9.088950 1.015334 4.129674 6.738107 8.762356 9.019973 2.171144 3.295348 3.314945 5.267479 2.842536 2.123724 6.404855 5.994651 7.477493 7.737888 7.680450 9.043270 9.562012 8.145546 2.477480 4.226573 3.682292 3.852072 4.110013 5.096670 0.000000 3.208478 5.839698 2.957332 6.464519 7.611689 3.892002 1.016117 4.221733 5.090288 6.248157 2.496790 2.785851 4.058353 2.114768 2.078156 4.637369 2.613562 2.927019 4.089769 5.400012 4.989468 6.129420 6.253371 6.519420 2.544840 2.318364 3.367273 4.138193 4.876965 2.927139 4.501426 0.000000 4.474034 8.005560 4.073052 6.398850 7.855060 5.875533 2.591598 4.265579 3.182028 4.150496 4.638240 5.300682 6.509908 2.166730 3.781749 6.863140 1.098087 3.437074 2.114378 5.626681 2.969589 5.992938 4.197578 6.665500 4.395573 4.856064 5.824708 6.471766 7.397615 2.641940 6.171808 2.553774 0.000000 4.973485 8.314513 2.968783 6.044280 7.045021 6.455832 2.879719 3.553680 2.630027 4.377578 5.141505 5.353354 6.465705 2.177913 4.253433 7.158876 1.097653 2.634279 2.151007 4.668192 3.480293 4.754753 3.953445 5.956132 5.161565 4.597191 5.945398 6.241463 7.255195 3.075622 6.973377 2.713377 1.759427 0.000000 4.008903 7.781050 3.207084 2.300408 3.833503 6.470078 3.774143 1.015818 3.596438 3.799516 5.762153 6.263073 6.629926 2.512045 4.303393 6.960146 3.243826 2.081711 2.997627 2.116428 3.133650 2.964593 4.004383 2.616989 6.283241 5.787406 7.266108 5.958987 7.601580 2.180781 6.806587 4.555884 4.157720 3.783904 0.000000 4.958201 7.463198 2.563132 3.122007 2.703730 6.852637 4.758048 2.063118 5.525118 6.432260 6.234800 6.063995 6.006865 4.062023 5.121236 6.769824 4.996497 2.605685 5.279322 1.096445 5.873526 2.153904 6.212541 2.114768 7.053398 5.403941 7.077160 5.053032 6.704309 4.313369 7.492523 5.300597 6.001199 4.960748 2.933497 0.000000 6.840707 10.505409 4.522041 6.129127 6.931717 8.727779 5.133453 4.124606 1.011379 3.187636 7.505492 7.764412 8.736966 3.967784 6.410508 9.411873 2.821774 4.003021 2.128880 4.867113 3.157716 4.284522 2.126447 5.980538 7.564887 6.970184 8.419881 8.340755 9.544249 4.445812 9.169070 5.176550 3.515354 2.505458 4.101733 5.522708 0.000000 4.901410 9.003351 5.496566 5.000321 6.956054 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6.950366 8.353714 4.920839 4.114576 2.488100 3.074532 0.000000 5.524197 2.850356 6.650972 4.808538 6.778913 3.143273 4.639342 6.411272 8.672418 10.370334 3.366215 2.232768 1.101770 5.990583 4.468283 2.177732 6.595005 6.240025 8.061543 6.938236 9.227984 8.223448 10.030885 6.108305 4.111614 2.867657 2.398947 1.774229 0.000000 2.526871 6.393351 3.256183 4.683689 6.261001 4.956257 2.094801 2.632419 3.627446 4.637675 4.149213 4.984929 5.619612 1.105356 2.625886 5.605176 2.195050 2.180510 2.819968 4.085103 3.620287 4.802169 4.595584 5.033317 4.547657 4.689039 5.893478 5.367815 6.699967 0.000000 2.745551 2.655228 5.944286 2.908880 4.939420 1.023378 3.873476 4.302268 8.048300 9.583495 2.182283 3.341510 3.330753 4.916896 2.724550 2.104559 6.280168 4.967090 7.493330 4.777552 8.546912 5.459986 9.275348 4.114628 2.573508 4.242093 3.795454 3.937674 4.089691 5.036133 0.000000 3.230647 4.704195 3.647518 4.174835 6.245453 3.616197 1.022011 3.770467 4.914442 6.382038 2.690450 2.583333 3.082432 2.156654 2.082930 3.727922 2.601313 3.035294 4.090326 4.939141 5.199325 6.218982 6.196292 5.097924 3.512362 2.067068 3.606568 2.715717 4.053412 2.966779 4.273336 0.000000 4.408078 7.282930 3.944710 6.180696 7.908977 5.991909 2.627177 4.605852 3.421411 4.125316 4.848864 4.939821 5.704556 2.158298 3.782124 6.334547 1.105022 3.517141 2.123727 5.960776 2.790018 6.992410 4.357601 6.716298 5.288925 4.137976 5.767163 5.280161 6.610928 2.530008 6.460602 2.654324 0.000000 4.839621 6.651625 2.693484 5.452472 6.934021 5.937095 2.732877 4.113035 2.808018 4.357223 5.114558 5.011456 5.282104 2.170040 4.099383 5.921900 1.109201 2.790421 2.150873 5.203674 3.379563 6.460285 4.054035 5.854093 5.860406 4.293740 5.994897 4.555665 6.155225 3.094384 6.441925 2.483701 1.789586 0.000000 1.996425 4.967036 3.229696 2.749549 4.119351 3.949023 2.826542 1.033491 4.961427 6.463653 3.907918 5.045550 5.188861 2.534656 2.604311 4.553971 4.047851 2.060459 4.708627 2.167215 5.725078 2.807356 6.027464 2.923843 4.472105 5.236548 5.980278 5.023534 6.267635 2.401333 3.652672 3.717291 4.646247 4.512199 0.000000 4.918724 5.696351 2.405475 3.113406 2.757840 5.889288 4.746286 2.077377 4.712362 6.714473 6.190070 6.868272 6.403146 4.088048 5.098028 5.823438 5.030761 2.545340 5.269121 1.105856 6.462321 2.180389 5.729063 2.131555 7.035981 6.980918 7.921207 5.808207 7.338549 4.472016 5.691089 5.219396 6.032796 5.021760 3.014136 0.000000 5.871566 7.903078 1.985639 5.881369 6.491979 7.482405 4.542946 3.855757 1.028054 3.261082 6.989129 7.274597 7.298798 3.256982 5.660758 7.497756 2.794835 2.739027 2.133201 4.479936 3.205410 5.399352 2.193524 5.612633 7.746754 6.785340 8.339415 6.502788 8.244113 3.769658 7.674509 4.751811 3.826778 2.782142 4.627971 3.888750 0.000000 6.263694 9.862715 5.386513 8.317555 9.672509 8.480612 5.140820 6.108387 3.288627 2.174625 7.352796 7.670987 8.489469 4.120050 6.089991 8.975325 3.094115 5.132586 2.244249 7.372676 1.088540 8.018454 3.219989 8.522999 7.605629 6.893778 8.440024 8.052988 9.423642 3.898940 8.761406 5.414867 2.822434 3.897878 6.195341 7.312728 4.241498 0.000000 5.622724 6.489127 4.819440 3.939892 2.697808 6.643490 6.398599 3.438380 6.758237 8.423977 7.239827 8.257191 7.828871 5.869081 6.258950 6.821976 7.080504 4.550757 7.252036 2.180386 8.251894 1.102139 7.546325 2.703756 7.878596 8.610163 9.187059 7.505911 8.736864 5.864842 6.065424 7.075232 7.971281 7.293966 3.819705 2.531830 6.089243 9.011476 0.000000 4.998614 7.123404 4.141239 4.446367 4.015280 6.756272 5.725061 2.766546 5.480392 6.879291 6.990438 8.073860 7.943114 4.882014 5.730968 7.144018 5.998298 3.735490 5.937726 2.184619 6.767935 1.102688 6.117794 3.487857 7.542979 8.246999 9.038747 7.593526 8.961894 4.670554 6.254064 6.515828 6.859865 6.415534 3.128797 2.496391 5.003030 7.500915 1.796814 0.000000 4.192227 6.031332 4.825063 3.566649 3.393636 5.600340 5.463228 2.770425 6.601589 8.057154 6.074436 7.304935 7.158143 5.058916 5.063644 6.110729 6.454613 4.102101 6.765096 2.202355 7.674887 1.105297 7.426801 2.848585 6.538749 7.695741 8.160036 7.028459 8.132670 4.814588 4.917945 6.291063 7.175068 6.868487 2.661969 3.106919 6.125541 8.263658 1.789325 1.791982 0.000000 7.868441 10.494599 4.558128 8.325223 8.674253 9.901919 6.803270 5.999592 2.182031 2.168367 9.290619 9.663480 9.856420 5.378632 7.858460 10.058025 4.678231 5.114117 3.294707 6.539511 3.244054 7.008752 1.087201 7.884037 9.901362 9.082381 10.682896 9.095978 10.813889 5.490259 10.014888 7.094929 5.408148 4.930070 6.654854 5.925033 2.649092 4.237043 7.643100 6.260795 7.739964 0.000000 4.243593 1.899606 4.763539 1.010282 2.522640 2.993843 4.450346 3.657330 7.436346 9.416084 4.089253 4.615334 3.691698 5.064283 4.061633 2.508608 6.304299 4.306903 7.349693 3.357218 8.642005 4.372927 8.728486 2.032693 4.976030 5.287956 5.399306 3.598876 4.377088 5.564285 2.851825 4.650414 6.893844 6.128336 3.700842 3.952582 6.741505 9.176485 4.609853 5.343292 4.337942 9.240603 0.000000 0.3368904 0.1558263 0.1208614 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= 267 267 267 268 268 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 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= 16653 NPrTT= 85639 LenC2= 14344 LenP2D= 44758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.89D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1192.75857727380 -1192.46975444287 0.288822830931 -1193.13980780913 -0.670053366262 -1193.16589284861 -0.026085039487 -1193.29085571740 -0.124962868783 -1193.31511732704 -0.024261609638 -1193.31924222793 -0.004124900893 -1193.31947446265 -0.000232234717 -1193.31952719320 -0.000052730556 -1193.31974861397 -0.000221420763 -1193.31974787920 0.000000734763 -1193.31974912667 -0.000001247466 -1193.31974921355 -0.000000086879 -1193.31974925309 -0.000000039546 -1193.31974925772 -0.000000004631 -1193.31974925810 -0.000000000372 -1193.31974925812 -0.000000000019 -1193.31974925809 0.000000000025 -1193.31974926 18 1.189685896322e+03 -7.015765241078e+03 2.519929770943e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.74468684e+00 -2.28913163e+00 -1.78971909e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020251642 0.028318136 0.037877233 -0.038474220 0.028505609 0.029879603 -0.019408487 0.014294296 -0.046696562 -0.004228067 -0.027086206 0.017089278 0.009624530 0.036543315 -0.006400193 -0.028618128 0.000478027 -0.000883029 -0.005687939 -0.011653635 0.007521480 -0.009241130 -0.011956714 -0.004235400 0.009410235 0.001576663 -0.022051835 0.013747229 -0.000332053 0.028919455 -0.006831887 -0.012893458 0.013412142 -0.007021352 0.000398731 -0.024790617 0.004275031 -0.004285052 -0.009483324 -0.003329422 0.000094876 0.001983812 0.018753503 -0.024307535 -0.036685513 0.022618490 -0.017760576 -0.008444740 0.011416158 -0.009459793 0.007040143 0.031012181 0.006271601 0.050113730 -0.036459033 0.001125557 -0.013431445 -0.003264351 -0.003314913 0.003288081 -0.021717941 -0.001792846 0.025349930 0.012927078 0.006049085 -0.009069006 0.036191621 0.003142246 -0.020070348 -0.004873537 -0.008234896 -0.016283408 0.002362568 -0.009401324 -0.003759656 0.006656471 -0.001488757 -0.001210699 -0.002657220 -0.003850870 -0.002209871 0.002044005 0.007013711 -0.000817636 -0.003327364 0.005483383 -0.001494389 0.001750291 -0.000624191 0.004872383 0.001418920 0.002743919 0.003395042 -0.002556238 -0.000285103 -0.004160139 -0.006298064 -0.004049660 0.001615016 -0.000991946 0.001482106 -0.006400836 -0.000131100 -0.001532999 0.006511265 -0.004165475 0.002738508 -0.004616932 -0.000246423 0.000580523 -0.006725129 -0.003167596 -0.000922460 0.004724061 0.001083183 0.005359987 -0.001848124 -0.004240183 -0.002602262 -0.003203837 0.004149060 -0.002432333 0.004067668 0.005364769 0.000066745 -0.000156763 0.001880137 0.008000609 0.007469111 0.050113730 0.014753429 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1193.37008129231 -1193.37030523059 -0.000223938277 -1193.37030482135 0.000000409241 -1193.37030557176 -0.000000750405 -1193.37043110306 -0.000125531305 -1193.37043094934 0.000000153724 -1193.37043133528 -0.000000385946 -1193.37043168790 -0.000000352616 -1193.37043174282 -0.000000054922 -1193.37043174454 -0.000000001718 -1193.37043174473 -0.000000000186 -1193.37043174478 -0.000000000057 -1193.37043174476 0.000000000022 -1193.37043174 13 1.187982184811e+03 -7.121370306662e+03 2.573481895820e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114875. IVT= 253824 IEndB= 253824 NGot= 939524096 MDV= 187267902 LenX= 187267902 LenY= 187190177 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.809503 -18.774433 -18.768394 -18.766624 -18.760724 -14.074418 -14.058892 -14.043785 -14.040896 -13.978108 -10.041472 -10.040841 -10.033229 -10.024855 -9.994090 -9.982841 -9.969820 -9.952452 -9.943978 -9.942402 -9.939617 -9.937919 -9.909203 -9.906689 -1.017508 -0.991181 -0.977570 -0.970163 -0.938850 -0.925642 -0.894919 -0.888841 -0.867539 -0.790481 -0.756724 -0.744504 -0.722597 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0.286544 0.297885 0.298672 0.305122 0.310939 0.322078 0.329820 0.335287 0.339150 0.340772 0.349576 0.356506 0.359030 0.365500 0.369582 0.379363 0.383863 0.391805 0.396610 0.401231 0.404694 0.407318 0.421014 0.427279 0.437524 0.441327 0.451445 0.453858 0.463755 0.469052 0.470502 0.476925 0.487542 0.488785 0.492936 0.502213 0.512297 0.527716 0.534454 0.553398 0.569516 0.572401 0.595781 0.605943 0.613263 0.616923 0.636170 0.655161 0.660143 0.674091 0.680561 0.692590 0.713960 0.722188 0.727805 0.739413 0.764584 0.772557 0.782611 0.808081 0.809705 0.818766 0.823287 0.829238 0.836704 0.850105 0.866464 0.882887 0.894522 0.901157 0.907158 0.914912 0.920259 0.931283 0.941448 0.946361 0.963352 0.965966 0.973840 0.998581 1.006264 1.015637 1.029382 1.039952 1.056609 1.065631 1.080863 1.094711 1.102580 1.120682 1.123404 1.141558 1.150971 1.177199 1.180070 1.200224 1.229606 1.237348 1.252087 1.254611 1.323578 1.387889 1.396332 1.404626 1.417986 1.476782 1.494901 1.530687 1.610348 1.671659 1.682988 1.712462 1.744368 22.337391 22.376066 22.418891 22.434464 22.461067 22.485211 22.523314 22.559350 22.580647 22.585084 22.615458 22.621081 22.639947 22.675955 31.447210 31.453503 31.480614 31.511634 31.526187 41.458919 41.526375 41.532559 41.543950 41.560921 29.115628 29.117458 29.117031 29.117555 29.117571 22.044714 22.044988 22.044220 22.043956 22.048293 15.957399 15.957163 15.957868 15.957199 15.958106 15.957614 15.958178 15.957434 15.955688 15.956234 15.956124 15.956405 15.954873 15.956465 2.506698 2.347149 2.454801 2.477832 2.846753 1.804131 2.088171 2.123977 2.097110 2.062024 1.577651 1.578371 1.585221 1.679631 1.726051 1.529126 1.669947 1.591505 1.586332 1.488943 1.729208 1.588799 1.652401 1.483075 1.448664 1.491751 1.343108 1.342671 1.390224 1.461707 1.383992 1.359126 1.696596 1.929362 1.613156 1.522542 1.616738 1.792021 1.380539 1.640882 1.655929 1.594832 1.889388 1.674614 1.499986 1.486059 1.414344 1.498016 1.612924 1.366777 1.546835 1.542994 1.466257 1.886338 2.344108 2.123525 2.195936 2.160251 2.276112 1.656882 2.313578 2.284581 2.338183 1.931239 1.335253 2.153952 2.091119 2.262927 2.157585 1.751943 1.351041 1.757263 1.594800 1.447296 1.394384 1.432428 1.552662 1.426709 1.386867 1.742631 1.444111 1.451850 1.459086 1.517062 1.458499 1.522282 1.482967 1.533757 1.273520 1.896833 1.650012 1.261305 1.424147 1.469613 1.094683 1.591106 1.394841 1.684731 1.685365 1.664954 1.645617 1.516640 1.657918 1.784160 1.600533 1.709943 1.603860 1.448881 1.491774 1.476584 1.655658 1.338706 1.549356 1.705182 1.613513 1.844916 1.698348 1.780778 1.804366 1.585944 1.864319 1.924600 1.825256 2.156994 2.005667 2.203766 2.102222 2.053902 1.562387 2.136821 2.166402 1.971881 2.054462 2.041130 1.932662 2.112611 2.130346 1.982370 2.352915 1.927564 2.039617 2.194704 2.104668 2.904797 2.300546 2.749867 2.428181 2.608548 2.303823 2.734299 3.138332 2.926482 2.426966 2.622448 2.035841 2.338415 2.244552 2.048429 2.363665 2.362012 2.210251 2.457451 2.253300 2.206395 2.313090 2.394744 2.466017 2.288749 2.340394 2.432663 2.536997 2.565566 2.608863 2.555484 2.593474 2.593270 2.736830 2.544447 2.544732 2.713387 2.767169 2.726432 2.779905 2.724482 2.571968 2.892609 2.852222 2.959859 3.047858 2.999807 2.879399 2.982550 2.850400 2.961109 2.901942 2.993602 2.779167 2.871171 2.823353 2.830899 2.890261 2.859400 2.761222 2.688209 2.697945 2.742450 2.768559 2.787200 2.848734 2.853767 2.876857 2.877405 2.836677 3.003273 2.807075 2.936764 2.825496 3.031866 2.935928 3.515399 3.447396 3.564296 3.657305 3.789598 3.969554 4.808600 5.149448 5.077900 5.170021 5.259841 57.413831 57.407550 57.407212 57.403815 57.401733 57.397817 57.407275 57.401106 57.398115 57.400308 57.380384 57.373059 57.389780 57.387019 80.074028 80.074485 80.071827 80.071912 80.072868 105.854174 105.844132 105.844011 105.842972 105.841420 1.187982184811D+03 PT29742.400S Fri Jul 7 16:27:37 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 O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.208296 -0.215015 -0.235449 -0.404406 -0.214663 -0.329756 -0.385994 -0.376977 -0.387559 -0.032862 -0.304707 -0.467340 -0.531788 -0.190374 0.231905 0.138538 -0.609567 0.229968 0.402344 -0.126190 -0.478254 -0.692265 -0.286588 0.156963 0.276652 0.248064 0.242980 0.267205 0.255133 0.290343 0.324148 0.316024 0.254450 0.236933 0.353043 0.292355 0.312173 0.274419 0.253473 0.243888 0.217404 0.262061 0.397580 0.00000 -14.07442 -14.05889 -14.04379 -14.04090 -13.97811 -10.04147 -10.04084 -10.03323 -10.02486 -9.99409 -9.98284 -9.96982 -9.95245 -9.94398 -9.94240 -9.93962 -9.93792 -9.90920 -9.90669 -1.01751 -0.99118 -0.97757 -0.97016 -0.93885 -0.92564 -0.89492 -0.88884 -0.86754 -0.79048 -0.75672 -0.74450 -0.72260 -0.70431 -0.67223 -0.62735 -0.61500 -0.60741 -0.58131 -0.56773 -0.56307 -0.55663 -0.54783 -0.52935 -0.51878 -0.50317 -0.48438 -0.48085 -0.47016 -0.46299 -0.44240 -0.43391 -0.42732 -0.41607 -0.40787 -0.40253 -0.40111 -0.39605 -0.38947 -0.38761 -0.38321 -0.38130 -0.37464 -0.36894 -0.36768 -0.36117 -0.35939 -0.35813 -0.35620 -0.35080 -0.33765 -0.33535 -0.33143 -0.32357 -0.27946 -0.27140 -0.26277 -0.25942 -0.24119 -0.24024 -0.23436 -0.23065 -0.22334 -0.20422 -0.19923 -0.07654 -0.05712 -0.05433 -0.05315 -0.01346 0.00763 0.02237 0.03987 0.05998 0.06414 0.07041 0.07269 0.07880 0.09162 0.09605 0.10185 0.10236 0.10685 0.11156 0.11509 0.11624 0.12288 0.12316 0.12858 0.13771 0.14137 0.14920 0.15089 0.15437 0.15932 0.16702 0.16743 0.17414 0.17730 0.18347 0.18450 0.18885 0.19605 0.20461 0.20783 0.21148 0.22297 0.23414 0.23977 0.24641 0.25051 0.25440 0.26155 0.27076 0.27609 0.28177 0.28353 0.28654 0.29788 0.29867 0.30512 0.31094 0.32208 0.32982 0.33529 0.33915 0.34077 0.34958 0.35651 0.35903 0.36550 0.36958 0.37936 0.38386 0.39181 0.39661 0.40123 0.40469 0.40732 0.42101 0.42728 0.43752 0.44133 0.45145 0.45386 0.46375 0.46905 0.47050 0.47693 0.48754 0.48878 0.49294 0.50221 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.13249 0.85922 0.96579 0.88016 1.25152 1.06335 1.06964 0.40553 0.38250 0.30096 1.13248 0.85924 0.96610 0.87127 1.06336 1.05649 1.26881 0.40478 0.24048 0.43424 1.13247 0.85926 0.96418 0.87082 1.05630 1.29579 1.03893 0.36712 0.46658 0.26661 1.13229 0.85946 0.94527 0.88967 1.01509 1.21540 1.23404 0.21061 0.44558 0.50054 1.13255 0.85914 0.97830 0.85181 1.29772 1.04807 1.02733 0.44841 0.22544 0.35796 1.15923 0.83107 0.83329 0.70635 1.14703 0.95092 0.99785 0.45353 0.10536 0.14422 1.15919 0.83106 0.82721 0.71946 0.95890 1.12859 1.01690 0.13229 0.40949 0.17864 1.15918 0.83106 0.82656 0.73460 1.11931 0.95756 1.03435 0.39174 0.08298 0.21270 1.15922 0.83102 0.83787 0.73945 0.98442 1.04779 1.07645 0.08307 0.28357 0.37384 1.15988 0.83031 0.89531 0.74987 1.01090 0.98601 0.89405 0.12752 0.18602 0.24054 1.17436 0.81405 0.72983 0.64823 0.87560 0.77090 0.94833 0.06127 0.02723 0.16205 1.17426 0.81426 0.72281 0.64030 0.92517 0.89978 0.84444 0.23391 0.14398 0.08703 1.17424 0.81426 0.72625 0.63537 0.94441 0.83812 0.90592 0.27509 0.05595 0.14678 1.17436 0.81397 0.73127 0.61855 0.74098 0.88511 0.96633 -0.00216 0.08124 0.20749 1.17456 0.81409 0.79299 0.25349 0.90785 0.75620 0.81235 0.02649 0.13444 0.06252 1.17461 0.81410 0.79673 0.23375 0.72423 0.89067 0.84579 0.14304 0.06512 0.12165 1.17421 0.81418 0.71883 0.69071 0.88732 0.88587 0.91953 0.15911 0.17364 0.16271 1.17456 0.81405 0.78976 0.24895 0.77010 0.88378 0.81992 0.13541 0.06831 0.02533 1.17433 0.81416 0.75305 0.31608 0.85913 0.86915 0.85356 -0.15635 -0.01797 0.12851 1.17431 0.81412 0.73342 0.58237 0.90018 0.77632 0.93672 0.11602 -0.00035 0.11384 1.17435 0.81419 0.75371 0.54670 0.83594 0.91195 0.86227 0.10299 0.22344 0.25459 1.17423 0.81433 0.72516 0.70466 0.90990 0.92681 0.87678 0.19918 0.20291 0.15429 1.17437 0.81430 0.77475 0.41836 0.88259 0.84757 0.85098 0.12064 0.15960 0.20197 1.17468 0.81395 0.81071 0.22406 0.83497 0.85275 0.73444 0.09384 0.09148 0.17282 0.51242 0.20793 0.51454 0.26732 0.51279 0.22215 0.50767 0.23446 0.50773 0.22273 0.50740 0.18432 0.48436 0.17029 0.49385 0.18156 0.50976 0.25660 0.50716 0.26286 0.47298 0.16724 0.50411 0.21406 0.47027 0.16480 0.51609 0.22536 0.50602 0.23897 0.50896 0.25461 0.50910 0.27324 0.51214 0.23189 0.44460 0.12867 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 O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.311169 -0.297234 -0.318066 -0.447948 -0.226727 -0.328837 -0.361728 -0.350033 -0.416680 -0.080428 -0.211864 -0.485933 -0.516398 -0.217153 0.265035 0.190311 -0.586117 0.269845 0.406360 -0.146968 -0.480133 -0.688254 -0.245143 0.196289 0.279655 0.218130 0.265065 0.257875 0.269541 0.308279 0.345342 0.324591 0.233638 0.229979 0.359782 0.281827 0.364927 0.258540 0.255008 0.236433 0.217664 0.255970 0.426729 0.00000 -2.34255085e+00 -9.93934343e-01 2.84899452e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9542 -2.5263 0.7241 6.5084 -145.1491 -174.4741 -144.2657 36.4343 -0.7160 12.4957 9.4806 -19.8445 10.3639 36.4343 -0.7160 12.4957 -182.1913 -12.5765 105.2135 -112.3451 85.9026 24.8179 -27.2504 1.3182 92.0343 -12.3718 -6324.3378 -5595.6863 -948.9629 1816.8852 -7.3820 1582.5749 -24.2136 165.6727 -108.3778 -2480.4643 -1125.4916 -967.1656 42.5757 56.3139 351.7012 0 -1193.3704317 4.723E-9 1.258E-5 7.0485765,-14.753907,7.7053305,27.0879813,-0.5323486,9.2902226 C01 [X(C14H19N5O5)] -2.3425508 -0.9939343 0.2848995 @ -0.000001367 0.000013393 0.000015047 0.000008711 0.000000259 -0.000003796 0.000005816 0.000011033 -0.000005986 0.000030574 -0.000004636 0.000000648 -0.000000737 -0.000006641 -0.000009709 0.000030156 -0.000000413 -0.000005159 -0.000025315 0.000026762 -0.000019168 -0.000020125 -0.000022854 -0.000014054 0.000010559 -0.000004144 0.000006561 -0.000003760 0.000004226 -0.000009152 0.000002609 0.000014823 0.000042369 -0.000011635 -0.000009328 -0.000007047 -0.000020703 -0.000005732 -0.000006245 0.000039134 0.000011806 0.000018703 0.000010736 -0.000027541 -0.000031180 -0.000013803 0.000011567 0.000018253 -0.000009893 0.000012369 0.000005504 -0.000017711 0.000004165 0.000017109 -0.000004922 -0.000032481 -0.000024376 0.000009421 0.000004310 -0.000004860 0.000006366 0.000013648 0.000018065 0.000008073 -0.000016642 -0.000014252 -0.000006741 -0.000011702 0.000003824 -0.000016023 0.000014964 0.000005701 -0.000004440 0.000015459 0.000000413 -0.000002025 -0.000001823 0.000005016 0.000011575 0.000003058 0.000004720 0.000006544 -0.000006116 0.000007708 0.000003431 0.000005273 0.000012406 -0.000006877 -0.000007067 -0.000006931 -0.000004373 -0.000000873 0.000010333 0.000005811 -0.000010421 0.000015608 -0.000003711 -0.000001813 0.000004942 -0.000004969 -0.000000784 0.000002591 0.000017048 0.000006565 -0.000005751 -0.000003241 -0.000007364 -0.000008151 -0.000005015 0.000003600 -0.000008284 -0.000002432 -0.000002876 -0.000004594 0.000001566 0.000004125 -0.000002090 0.000002226 0.000002518 -0.000008492 -0.000001333 0.000003804 -0.000007670 -0.000003858 -0.000004237 -0.000009327 -0.000015348 -0.000002239 0.000000751 318.1802999999998 AuxInfo=1/0/N:22,12,13,17,21,23,20,19,11,14,16,15,18,24,10,9,8,6,7,2,1,3,4,5/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1,24.1/rA:43O1O1O1OO1NNNNN2CCCCC3C3CC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s7;s1s7s11;s2s6s13;s14;s3s8s14;s9s17;s8;s10s19;s20;s9s10;s4s5s20;s11;s12;s12;s13;s13;s14;s6;s7;s17;s17;s8;s20;s9;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000134090 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H19N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.1802999999998 0 1 AuxInfo=1/0/N:22,12,13,17,21,23,20,19,11,14,16,15,18,24,10,9,8,6,7,2,1,3,4,5/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1,24.1/rA:43O1O1O1OO1NNNNN2CCCCC3C3CC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s7;s1s7s11;s2s6s13;s14;s3s8s14;s9s17;s8;s10s19;s20;s9s10;s4s5s20;s11;s12;s12;s13;s13;s14;s6;s7;s17;s17;s8;s20;s9;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7968.inp" -scrdir="/scratch/" chk=000134090-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 000134090 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 16 16 14 14 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000230 0.000062 0.134265 0.026205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.432120e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2166.5357727080 278 652 278 89 89 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 318.1802999999998 AuxInfo=1/0/N:22,12,13,17,21,23,20,19,11,14,16,15,18,24,10,9,8,6,7,2,1,3,4,5/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1,24.1/rA:43O1O1O1OO1NNNNN2CCCCC3C3CC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s7;s1s7s11;s2s6s13;s14;s3s8s14;s9s17;s8;s10s19;s20;s9s10;s4s5s20;s11;s12;s12;s13;s13;s14;s6;s7;s17;s17;s8;s20;s9;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.789386 0.000000 4.612468 5.981136 0.000000 3.589554 2.701395 3.929406 0.000000 5.543544 4.341967 4.690340 2.327357 0.000000 2.920965 2.355504 5.779571 3.106184 5.320725 0.000000 2.318548 4.782181 3.403808 3.823302 5.875566 3.429801 0.000000 2.905776 5.099124 2.333675 2.650374 3.690559 4.489316 3.032629 0.000000 5.984497 8.514840 2.791968 6.550105 7.327652 7.842038 4.668601 4.347688 0.000000 7.160852 10.422561 4.976957 8.494513 9.362257 9.399598 6.072660 6.086239 2.261673 0.000000 2.434128 3.598353 5.551381 3.928083 6.244380 1.480301 2.524808 4.496982 7.178668 8.513591 0.000000 3.838236 3.684058 5.896607 4.627070 6.918117 2.359210 2.998857 5.408458 7.487033 8.883901 1.560034 0.000000 4.479711 2.511191 5.689252 3.949777 6.065080 2.359067 3.580959 5.350663 7.710703 9.402869 2.472380 1.553332 0.000000 2.846721 5.830238 2.490124 4.231276 5.867860 4.676086 1.487444 2.461727 3.302776 4.729495 3.918938 4.480188 4.929580 0.000000 1.278209 4.268557 4.347349 3.528016 5.724104 2.430814 1.370850 3.208968 5.802376 7.107272 1.551184 2.688399 3.410885 2.502077 0.000000 3.976927 1.269224 5.691220 2.931110 5.015950 1.382475 3.840422 4.817677 7.984718 9.746551 2.397630 2.444170 1.535247 5.071351 3.267023 0.000000 4.277903 6.924965 2.871938 5.530965 7.060277 5.885484 2.475106 3.805120 2.554263 3.789340 4.957357 5.137205 5.637352 1.549882 3.739569 6.122796 0.000000 3.366152 5.490409 1.277190 3.382946 4.567204 4.880660 2.487643 1.369797 3.223856 5.114435 4.580985 5.181397 5.190120 1.561689 3.242903 5.055159 2.586979 0.000000 5.271954 8.200431 3.187019 6.487238 7.675480 7.213298 3.844881 4.343428 1.402244 2.310182 6.339360 6.627543 7.094822 2.576574 4.996999 7.486163 1.504035 3.173447 0.000000 4.064271 5.130841 2.872908 2.435732 2.465136 5.099293 4.332166 1.467785 5.171193 7.043167 5.473279 6.337609 5.966520 3.856291 4.408866 5.212000 5.070625 2.487063 5.478185 0.000000 6.119627 9.471287 4.529863 7.757695 8.934807 8.294807 4.914798 5.479523 2.222591 1.404247 7.301361 7.631629 8.269585 3.701650 5.957097 8.689143 2.655609 4.443164 1.401584 6.637301 0.000000 4.651025 6.188866 4.147007 3.543473 3.015465 6.005749 5.471313 2.495589 5.977093 7.571924 6.434355 7.510058 7.248007 4.888919 5.337372 6.323304 6.146802 3.678522 6.340113 1.546696 7.310963 0.000000 7.048864 9.866479 4.083794 7.812294 8.438946 9.116845 5.906404 5.462551 1.385965 1.351386 8.405381 8.763753 9.065232 4.497839 6.984198 9.329711 3.695606 4.479548 2.253316 6.216878 2.186811 6.794703 0.000000 4.364765 3.918148 3.748551 1.382789 1.249153 4.444176 4.660903 2.515430 6.373667 8.361479 5.190401 5.937264 5.264618 4.651308 4.531483 4.300213 5.904397 3.426113 6.584071 1.546512 7.836208 2.529747 7.532732 0.000000 2.657724 4.430465 6.432048 4.815444 7.083977 2.136398 3.247818 5.211523 7.830314 8.946470 1.103757 2.222489 3.380337 4.546053 2.137783 3.267227 5.557682 5.370453 6.881454 6.242762 7.690907 7.033912 8.976130 6.034486 0.000000 4.110330 4.558384 5.643082 5.160251 7.417081 3.311230 2.719500 5.507145 6.905777 8.188980 2.238543 1.103362 2.241430 4.113047 2.862380 3.366187 4.462916 5.017477 5.960439 6.569128 6.903394 7.804204 8.145023 6.371146 2.814448 0.000000 4.569394 4.197054 6.996450 5.522191 7.801636 2.854751 3.998633 6.425759 8.507409 9.796307 2.171697 1.102845 2.188827 5.481505 3.537499 3.007039 6.091101 6.254973 7.577995 7.341876 8.499982 8.450057 9.755751 6.870727 2.362562 1.767135 0.000000 4.682868 2.827524 4.918031 3.747109 5.717773 3.063078 3.355619 4.976285 6.980888 8.787605 3.089038 2.239765 1.105667 4.516755 3.577312 2.148191 5.075040 4.626404 6.484668 5.544821 7.730008 6.950367 8.353714 4.920839 4.114575 2.488100 3.074532 0.000000 5.524197 2.850355 6.650972 4.808537 6.778913 3.143272 4.639343 6.411272 8.672417 10.370335 3.366215 2.232768 1.101770 5.990583 4.468283 2.177732 6.595005 6.240025 8.061543 6.938235 9.227984 8.223449 10.030884 6.108305 4.111614 2.867658 2.398947 1.774228 0.000000 2.526872 6.393351 3.256183 4.683689 6.261001 4.956257 2.094800 2.632418 3.627446 4.637676 4.149213 4.984928 5.619611 1.105356 2.625886 5.605175 2.195050 2.180509 2.819968 4.085103 3.620287 4.802169 4.595584 5.033317 4.547657 4.689039 5.893477 5.367815 6.699967 0.000000 2.745551 2.655228 5.944286 2.908880 4.939421 1.023378 3.873477 4.302268 8.048300 9.583495 2.182283 3.341510 3.330753 4.916896 2.724550 2.104558 6.280169 4.967090 7.493329 4.777552 8.546912 5.459987 9.275348 4.114628 2.573508 4.242093 3.795454 3.937673 4.089691 5.036133 0.000000 3.230647 4.704195 3.647518 4.174835 6.245453 3.616197 1.022012 3.770467 4.914441 6.382038 2.690450 2.583333 3.082432 2.156654 2.082930 3.727921 2.601313 3.035294 4.090326 4.939141 5.199325 6.218982 6.196292 5.097924 3.512362 2.067068 3.606568 2.715718 4.053412 2.966779 4.273336 0.000000 4.408078 7.282930 3.944711 6.180696 7.908978 5.991909 2.627177 4.605852 3.421410 4.125315 4.848864 4.939822 5.704557 2.158298 3.782125 6.334547 1.105022 3.517141 2.123727 5.960776 2.790018 6.992411 4.357600 6.716298 5.288926 4.137976 5.767163 5.280161 6.610928 2.530007 6.460602 2.654324 0.000000 4.839622 6.651625 2.693483 5.452472 6.934022 5.937095 2.732877 4.113035 2.808017 4.357223 5.114558 5.011456 5.282105 2.170040 4.099383 5.921900 1.109201 2.790421 2.150872 5.203673 3.379563 6.460285 4.054034 5.854093 5.860407 4.293740 5.994897 4.555666 6.155225 3.094383 6.441925 2.483701 1.789586 0.000000 1.996425 4.967036 3.229697 2.749549 4.119352 3.949023 2.826541 1.033492 4.961427 6.463654 3.907918 5.045550 5.188861 2.534656 2.604311 4.553970 4.047852 2.060459 4.708627 2.167216 5.725078 2.807356 6.027464 2.923843 4.472106 5.236548 5.980278 5.023534 6.267635 2.401333 3.652672 3.717291 4.646247 4.512199 0.000000 4.918725 5.696352 2.405475 3.113406 2.757840 5.889289 4.746286 2.077377 4.712361 6.714472 6.190070 6.868272 6.403146 4.088049 5.098029 5.823438 5.030762 2.545341 5.269120 1.105856 6.462321 2.180389 5.729062 2.131556 7.035982 6.980918 7.921207 5.808208 7.338549 4.472016 5.691090 5.219396 6.032796 5.021760 3.014137 0.000000 5.871566 7.903078 1.985639 5.881369 6.491979 7.482405 4.542945 3.855757 1.028053 3.261082 6.989129 7.274596 7.298798 3.256982 5.660758 7.497755 2.794835 2.739027 2.133201 4.479936 3.205410 5.399351 2.193524 5.612633 7.746755 6.785340 8.339414 6.502788 8.244113 3.769657 7.674509 4.751811 3.826779 2.782142 4.627971 3.888750 0.000000 6.263695 9.862716 5.386513 8.317555 9.672509 8.480612 5.140820 6.108387 3.288627 2.174625 7.352796 7.670987 8.489469 4.120050 6.089992 8.975325 3.094115 5.132586 2.244250 7.372676 1.088540 8.018454 3.219989 8.522999 7.605629 6.893778 8.440024 8.052989 9.423642 3.898940 8.761406 5.414867 2.822434 3.897878 6.195341 7.312728 4.241498 0.000000 5.622725 6.489128 4.819440 3.939893 2.697808 6.643490 6.398599 3.438381 6.758237 8.423978 7.239827 8.257191 7.828871 5.869082 6.258951 6.821977 7.080505 4.550758 7.252037 2.180387 8.251894 1.102140 7.546326 2.703757 7.878597 8.610164 9.187059 7.505912 8.736865 5.864843 6.065424 7.075233 7.971282 7.293967 3.819706 2.531830 6.089243 9.011476 0.000000 4.998614 7.123405 4.141240 4.446367 4.015280 6.756273 5.725061 2.766547 5.480392 6.879291 6.990438 8.073860 7.943114 4.882015 5.730969 7.144018 5.998298 3.735491 5.937726 2.184620 6.767935 1.102687 6.117794 3.487858 7.542979 8.246999 9.038747 7.593526 8.961894 4.670555 6.254064 6.515829 6.859866 6.415534 3.128798 2.496391 5.003030 7.500916 1.796814 0.000000 4.192228 6.031333 4.825063 3.566649 3.393637 5.600341 5.463228 2.770425 6.601588 8.057154 6.074436 7.304935 7.158143 5.058916 5.063645 6.110729 6.454614 4.102101 6.765096 2.202356 7.674887 1.105297 7.426801 2.848586 6.538750 7.695741 8.160036 7.028459 8.132671 4.814589 4.917946 6.291064 7.175069 6.868488 2.661969 3.106920 6.125541 8.263658 1.789325 1.791981 0.000000 7.868441 10.494599 4.558129 8.325223 8.674253 9.901920 6.803270 5.999591 2.182031 2.168367 9.290619 9.663480 9.856420 5.378632 7.858461 10.058025 4.678230 5.114117 3.294707 6.539512 3.244054 7.008752 1.087202 7.884037 9.901362 9.082381 10.682896 9.095978 10.813889 5.490260 10.014888 7.094929 5.408148 4.930070 6.654855 5.925033 2.649092 4.237043 7.643101 6.260795 7.739965 0.000000 4.243593 1.899606 4.763540 1.010282 2.522641 2.993843 4.450346 3.657331 7.436346 9.416085 4.089253 4.615333 3.691698 5.064284 4.061633 2.508608 6.304300 4.306904 7.349693 3.357218 8.642006 4.372927 8.728487 2.032693 4.976031 5.287957 5.399306 3.598876 4.377088 5.564285 2.851824 4.650414 6.893845 6.128336 3.700842 3.952583 6.741505 9.176486 4.609853 5.343293 4.337942 9.240603 0.000000 C14H19N5O5 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 0 318.1802999999998 AuxInfo=1/0/N:22,12,13,17,21,23,20,19,11,14,16,15,18,24,10,9,8,6,7,2,1,3,4,5/CRV:5.3,6.3,8.3,11.3,12.3,13.3,14.3,15.2,20.1,21.1,22.1,24.1/rA:43O1O1O1OO1NNNNN2CCCCC3C3CC3C3CC3CC3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s6;s11;s12;s7;s1s7s11;s2s6s13;s14;s3s8s14;s9s17;s8;s10s19;s20;s9s10;s4s5s20;s11;s12;s12;s13;s13;s14;s6;s7;s17;s17;s8;s20;s9;s21;s22;s22;s22;s23;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3368904 0.1558263 0.1208614 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= 16653 NPrTT= 85639 LenC2= 14344 LenP2D= 44758. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 1.89D-03 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 268 268 268 268 268 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -1192.84386342475 -1192.96355081127 -0.119687386521 -1193.08847131359 -0.124920502316 -1192.21853727453 0.869934039056 -1193.31070296559 -1.092165691057 -1193.36437200887 -0.053669043276 -1193.36959634646 -0.005224337594 -1193.37003104270 -0.000434696239 -1193.37009810988 -0.000067067177 -1193.37010499092 -0.000006881042 -1193.37042923064 -0.000324239716 -1193.37042915905 0.000000071581 -1193.37042981503 -0.000000655971 -1193.37043015201 -0.000000336985 -1193.37043020436 -0.000000052349 -1193.37043020633 -0.000000001969 -1193.37043020704 -0.000000000716 -1193.37043020719 -0.000000000147 -1193.37043020709 0.000000000099 -1193.37043021 19 1.187982092010e+03 -7.121370326662e+03 2.573482031736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763115335. IVT= 254284 IEndB= 254284 NGot= 939524096 MDV= 187267442 LenX= 187267442 LenY= 187189717 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 939523384 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762873814. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 2.79D+02 6.95D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 1.50D+02 2.52D+00. 129 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 3.57D-01 7.15D-02. 129 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 3.08D-04 1.62D-03. 96 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 4.13D-08 1.61D-05. 8 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 4.41D-12 2.25D-07. 3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 1.36D-15 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 623 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 229.017 0.002 201.874 3.167 -6.833 153.394 352.302 -15.365 349.364 -1.235 -31.531 326.149 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5116.200S Fri Jul 7 16:49:23 2017 -18.80951 -18.77444 -18.76839 -18.76663 -18.76070 -14.07443 -14.05888 -14.04379 -14.04089 -13.97811 -10.04147 -10.04086 -10.03322 -10.02484 -9.99411 -9.98284 -9.96982 -9.95246 -9.94398 -9.94240 -9.93960 -9.93791 -9.90919 -9.90669 -1.01751 -0.99118 -0.97757 -0.97015 -0.93885 -0.92564 -0.89492 -0.88884 -0.86754 -0.79048 -0.75673 -0.74450 -0.72260 -0.70431 -0.67222 -0.62735 -0.61500 -0.60740 -0.58131 -0.56773 -0.56307 -0.55663 -0.54782 -0.52934 -0.51878 -0.50317 -0.48438 -0.48085 -0.47016 -0.46299 -0.44240 -0.43391 -0.42732 -0.41607 -0.40787 -0.40253 -0.40111 -0.39604 -0.38947 -0.38761 -0.38321 -0.38129 -0.37464 -0.36894 -0.36767 -0.36117 -0.35938 -0.35813 -0.35619 -0.35080 -0.33764 -0.33535 -0.33143 -0.32357 -0.27946 -0.27140 -0.26277 -0.25941 -0.24119 -0.24023 -0.23436 -0.23064 -0.22334 -0.20421 -0.19923 -0.07655 -0.05712 -0.05432 -0.05315 -0.01346 0.00763 0.02237 0.03986 0.05997 0.06414 0.07040 0.07268 0.07878 0.09162 0.09605 0.10185 0.10237 0.10685 0.11156 0.11509 0.11624 0.12288 0.12316 0.12859 0.13770 0.14137 0.14920 0.15089 0.15436 0.15932 0.16703 0.16742 0.17413 0.17731 0.18347 0.18450 0.18884 0.19604 0.20466 0.20781 0.21147 0.22298 0.23411 0.23975 0.24640 0.25050 0.25441 0.26157 0.27074 0.27612 0.28180 0.28356 0.28655 0.29788 0.29869 0.30513 0.31096 0.32209 0.32984 0.33530 0.33914 0.34079 0.34958 0.35653 0.35903 0.36551 0.36957 0.37934 0.38387 0.39180 0.39661 0.40125 0.40472 0.40730 0.42101 0.42729 0.43754 0.44136 0.45143 0.45389 0.46377 0.46911 0.47049 0.47690 0.48755 0.48879 0.49294 0.50222 0.51230 0.52769 0.53448 0.55339 0.56952 0.57240 0.59579 0.60595 0.61327 0.61695 0.63619 0.65516 0.66015 0.67409 0.68056 0.69261 0.71396 0.72220 0.72781 0.73941 0.76461 0.77257 0.78261 0.80809 0.80970 0.81878 0.82329 0.82923 0.83671 0.85009 0.86651 0.88290 0.89452 0.90116 0.90717 0.91491 0.92027 0.93127 0.94145 0.94638 0.96336 0.96598 0.97383 0.99859 1.00628 1.01564 1.02937 1.03996 1.05661 1.06563 1.08087 1.09471 1.10258 1.12069 1.12339 1.14155 1.15097 1.17720 1.18008 1.20023 1.22961 1.23736 1.25209 1.25462 1.32356 1.38789 1.39632 1.40462 1.41797 1.47677 1.49488 1.53068 1.61036 1.67166 1.68299 1.71245 1.74436 22.33739 22.37607 22.41890 22.43446 22.46108 22.48521 22.52331 22.55935 22.58064 22.58508 22.61545 22.62108 22.63995 22.67596 31.44722 31.45350 31.48061 31.51163 31.52619 41.45892 41.52638 41.53256 41.54395 41.56093 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 O O N N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.311147 -0.297246 -0.318204 -0.447957 -0.226753 -0.328768 -0.361680 -0.349954 -0.416783 -0.080454 -0.212255 -0.485945 -0.516370 -0.217043 0.264962 0.190366 -0.586196 0.270017 0.406524 -0.146902 -0.480151 -0.688341 -0.245133 0.196342 0.279735 0.218210 0.265093 0.257887 0.269544 0.308205 0.345332 0.324621 0.233635 0.229965 0.359740 0.281798 0.364920 0.258539 0.255031 0.236446 0.217690 0.255956 0.426727 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O N N N N N C C C C C C C C C C C C C C -0.311147 -0.297246 -0.318204 -0.021230 -0.226753 0.016563 -0.037059 0.009786 -0.051863 -0.080454 0.067480 -0.002642 0.011061 0.091162 0.264962 0.190366 -0.122596 0.270017 0.406524 0.134897 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