Gaussian 09 GINC-KIMIK2110 CBGUSER 000145729 EM64L-G09RevD.01 21-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 374.0506219999999 0 1 AuxInfo=1/0/N:23,22,18,20,16,17,24,19,21,15,14,4,10,6,11,12,13,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,13.1,14.1,17.1,19.1,23.4,24.4/rA:38P4P4OOOO1OOO1O1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2;s2;s2;;;s4;s3s16;s16;s3s14s18;s5s17;s6s14s15;s14;s22;s10s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s22;s15;s23;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25828.inp" -scrdir="/scratch/" chk=000145729.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000145729 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 31 31 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 2 3 3 4 4 5 6 8 10 11 12 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 22 22 23 23 5 7 8 9 7 11 12 13 17 19 16 32 20 21 36 24 37 38 19 21 22 21 24 34 17 18 25 20 26 19 27 28 29 30 31 23 33 24 35 1.6176 1.6167 1.6178 1.5013 1.616 1.6162 1.6162 1.5002 1.4407 1.4347 1.4259 0.9725 1.4184 1.2329 0.9808 1.2274 0.9809 0.981 1.4337 1.4134 1.3888 1.4012 1.3862 1.0162 1.5223 1.5112 1.094 1.5233 1.0957 1.52 1.0967 1.0945 1.0964 1.0925 1.0951 1.3347 1.0785 1.4767 1.0832 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 7 7 8 7 7 7 11 11 12 17 16 1 1 1 2 2 19 19 21 21 21 24 4 4 4 17 17 18 3 3 3 16 16 20 16 16 16 19 19 27 3 3 3 14 14 18 5 5 5 17 17 30 6 6 14 14 14 23 22 22 24 10 10 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 11 12 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 9 8 9 9 11 12 13 12 13 13 19 32 20 2 36 37 38 21 22 22 24 34 34 17 18 25 18 25 25 16 20 26 20 26 26 19 27 28 27 28 28 14 18 29 18 29 29 17 30 31 30 31 31 14 15 15 23 33 33 24 35 35 15 23 23 104.5795 104.464 114.7216 103.2459 114.187 114.3518 103.1126 103.352 114.6619 103.535 115.2456 115.31 109.285 107.3947 119.9559 131.0062 118.9059 118.9599 118.9689 119.8479 119.8515 120.3006 126.7962 116.5056 116.6982 109.897 109.6906 107.5312 103.0885 113.22 113.3615 106.2594 107.9004 106.9536 112.9 112.3384 110.139 102.4911 109.6577 114.1762 111.0651 111.5285 107.8963 109.3224 107.3413 107.072 112.8202 110.0073 110.0784 108.8439 109.5609 108.5839 112.4135 109.4925 107.8744 123.8282 121.11 115.0618 123.9478 118.0845 117.9657 119.2621 121.9736 118.764 124.4821 120.8864 114.6315 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 9 5 8 9 5 7 9 11 12 13 7 12 13 7 11 13 19 19 19 17 17 17 32 32 32 1 1 1 21 21 21 22 22 22 19 19 22 22 19 19 21 21 24 24 34 34 21 21 34 34 4 4 4 18 18 18 25 25 25 4 4 4 17 17 17 25 25 25 3 3 3 16 16 16 26 26 26 16 16 16 27 27 27 28 28 28 14 14 33 33 22 22 35 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 23 5 5 5 7 7 7 8 8 8 7 7 7 11 11 11 12 12 12 17 17 17 19 19 19 16 16 16 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 20 20 20 2 2 2 36 36 36 1 1 1 37 37 37 38 38 38 16 20 26 14 18 29 17 18 25 17 30 31 3 18 29 3 18 29 6 15 6 15 23 33 23 33 6 14 6 14 10 23 10 23 3 20 26 3 20 26 3 20 26 19 27 28 19 27 28 19 27 28 5 30 31 5 30 31 5 30 31 3 14 29 3 14 29 3 14 29 24 35 24 35 10 15 10 15 54.1374 -54.018 179.9978 -173.8042 -64.7561 60.0011 -80.1447 170.7208 46.071 -66.0706 -173.6645 60.0029 174.2018 -78.3429 48.5036 -174.6897 78.035 -48.7709 -12.7371 108.6058 -132.9231 -131.6708 -8.9838 109.1886 176.3056 63.6425 -60.0491 -179.9991 -56.713 60.8754 -147.1114 93.5339 -29.805 32.8949 -86.4598 150.2013 0.1112 -179.9535 -179.8951 0.0401 179.9499 -0.5719 -0.0438 179.4345 179.9136 -0.0236 -0.0668 179.996 179.9895 0.0066 -0.0301 179.987 -87.6702 154.2461 28.9602 29.2042 -88.8795 145.8346 152.0741 33.9904 -91.2954 83.636 -158.3257 -37.1243 -33.3845 84.6539 -154.1448 -156.16 -38.1216 83.0798 62.411 -59.1522 -179.0328 179.5303 57.967 -61.9135 -54.0019 -175.5651 64.5543 26.8737 147.3688 -89.3317 -90.1629 30.3323 153.6317 149.4433 -90.0616 33.2379 0.0252 179.8247 -179.4537 0.3459 -179.9896 -0.006 0.2044 -179.8121 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 212 228 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 13396 LenP2D= 40545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.92D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 92 out of a maximum of 212 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00263 0.00385 0.00575 0.00671 0.00884 0.00957 0.01365 0.01458 0.01680 0.01771 0.01787 0.01968 0.02098 0.02414 0.02745 0.03058 0.03693 0.03842 0.04320 0.04742 0.04957 0.05229 0.05409 0.05531 0.05761 0.06035 0.06263 0.06302 0.07040 0.07406 0.07761 0.07990 0.08473 0.08942 0.10549 0.11095 0.11212 0.11853 0.12253 0.12798 0.13262 0.13922 0.14430 0.14890 0.15743 0.15845 0.15912 0.16113 0.16456 0.16979 0.17966 0.18458 0.18803 0.19487 0.19969 0.21771 0.22193 0.22779 0.23858 0.24166 0.24898 0.25624 0.26533 0.27089 0.28462 0.28985 0.29630 0.30305 0.32390 0.33469 0.33925 0.34126 0.34236 0.34331 0.34445 0.34559 0.34826 0.35742 0.36231 0.36434 0.36696 0.37358 0.38509 0.41098 0.41754 0.42151 0.43211 0.43733 0.44679 0.45013 0.45621 0.46397 0.47841 0.48415 0.50732 0.51062 0.52735 0.53452 0.58615 0.66884 0.76145 0.77277 0.89429 0.89661 1.24740 3.60195 11.73206 RFO step: Lambda=-9.10029265D-08. 1 2 0.00052430 0.00000064 0.00000057 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 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 3.24070 3.34477 3.23296 2.96819 3.26060 3.28277 3.14732 3.00548 2.82262 2.74527 2.77117 1.87167 2.80820 2.37845 1.91330 2.44629 1.86782 2.03247 2.87773 2.67874 2.61220 2.66665 2.65045 1.93862 2.91324 2.92811 2.09560 2.89910 2.08004 2.93574 2.08568 2.07898 2.08244 2.09360 2.08926 2.60601 2.06328 2.72527 2.05798 1.80415 1.80241 1.97334 1.77442 1.96576 2.10895 1.69369 1.87237 1.97236 1.78982 2.00147 2.08603 1.91160 1.90909 2.10049 2.26784 1.99082 2.03915 2.03406 2.05190 2.10193 2.12908 2.19842 2.01707 2.05315 1.85067 1.96959 1.93356 1.80083 1.96191 1.94207 1.81158 1.97568 1.84014 1.94450 1.95142 1.93520 1.81315 1.92225 1.97315 1.92891 1.94604 1.88062 1.87940 1.87237 1.89334 1.95464 1.88095 1.97995 1.86416 1.93120 1.89000 1.95853 1.91386 1.90467 2.15169 2.14660 1.98428 2.12539 2.00904 2.14655 2.07677 2.10678 2.09174 2.08728 2.18300 2.01077 1.12881 -0.71497 -3.02373 -1.66894 0.19608 2.47853 2.42479 0.55841 -1.63211 -0.80524 -2.64704 1.30011 -2.40557 -0.49413 1.79456 -1.63543 2.87483 0.63840 -0.47060 1.64028 -2.52461 -1.97457 0.13234 2.27743 3.04339 1.08436 -1.10644 -2.89736 -0.76096 1.32583 2.97301 0.91861 -1.27090 -0.14394 -2.19833 1.89534 0.16770 -2.93707 -2.99895 0.17947 2.96387 -0.10849 -0.15196 3.05886 -3.08035 0.02454 -0.12655 2.97834 2.83297 -0.24194 -0.11736 3.09091 -1.46232 2.68915 0.51278 0.61173 -1.52000 2.58683 2.70568 0.57396 -1.60241 1.45922 -2.75796 -0.65317 -0.53025 1.53576 -2.64264 -2.63777 -0.57177 1.53302 1.11502 -1.00415 -3.12387 -3.13427 1.02975 -1.08997 -0.94884 -3.06801 1.09545 0.25717 2.31576 -1.83343 -1.80424 0.25435 2.38835 2.38765 -1.83695 0.29705 -0.08553 -3.09221 2.98132 -0.02536 -2.80517 0.26557 0.20269 -3.00976 -0.00001 0.00007 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00004 -0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00004 0.00003 -0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00003 0.00000 0.00003 0.00000 0.00008 -0.00001 0.00000 0.00001 -0.00002 -0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00000 0.00007 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 0.00003 -0.00001 0.00001 -0.00003 0.00008 -0.00001 -0.00001 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00001 0.00000 0.00000 0.00004 0.00000 -0.00002 0.00001 -0.00003 0.00001 0.00003 0.00000 -0.00003 0.00005 -0.00006 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00004 0.00004 -0.00004 0.00000 0.00003 0.00005 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00012 -0.00004 -0.00005 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00005 0.00000 0.00000 -0.00007 -0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00004 0.00000 0.00000 0.00005 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00005 0.00002 -0.00002 0.00003 0.00000 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00009 0.00021 0.00014 -0.00002 -0.00004 -0.00014 0.00009 0.00001 -0.00011 0.00011 -0.00002 -0.00001 0.00014 0.00002 -0.00008 -0.00012 0.00002 -0.00032 -0.00003 0.00002 -0.00002 -0.00008 0.00010 0.00000 -0.00001 0.00005 -0.00001 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00004 0.00000 -0.00013 -0.00002 0.00016 0.00010 0.00001 -0.00013 0.00016 0.00004 -0.00003 -0.00019 0.00002 0.00001 -0.00006 0.00000 -0.00015 -0.00009 0.00006 -0.00009 0.00008 -0.00008 0.00010 -0.00002 -0.00002 0.00006 -0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00000 0.00004 0.00001 0.00006 0.00005 -0.00012 0.00006 -0.00004 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-0.00084 -0.00006 0.00013 0.00010 0.00055 0.00060 0.00050 0.00125 0.00127 0.00123 0.00012 0.00002 0.00017 0.00016 0.00016 0.00018 -0.00014 -0.00016 -0.00015 0.00021 0.00022 0.00026 0.00009 0.00017 0.00017 -0.00013 -0.00012 -0.00016 -0.00005 -0.00004 -0.00008 0.00000 -0.00008 -0.00008 -0.00016 0.00003 0.00001 0.00011 0.00009 0.00013 0.00020 -0.00003 0.00005 -0.00020 -0.00017 -0.00005 -0.00002 -0.00004 -0.00009 -0.00006 -0.00008 -0.00013 -0.00010 -0.00006 -0.00011 -0.00008 -0.00001 -0.00002 -0.00005 -0.00001 -0.00003 -0.00006 -0.00006 -0.00007 -0.00010 -0.00001 -0.00003 -0.00006 0.00003 0.00001 -0.00003 -0.00001 -0.00004 -0.00007 0.00011 0.00005 0.00012 0.00013 0.00007 0.00014 0.00011 0.00005 0.00012 -0.00007 0.00015 -0.00005 0.00017 0.00012 0.00010 -0.00010 -0.00013 -0.00010 0.00033 0.00014 -0.00003 -0.00004 -0.00011 0.00014 -0.00004 -0.00010 0.00010 -0.00002 0.00000 0.00017 0.00001 -0.00006 -0.00012 0.00002 -0.00038 -0.00013 0.00007 -0.00002 -0.00008 0.00011 0.00000 0.00004 0.00004 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00006 0.00000 -0.00034 0.00008 0.00030 0.00008 0.00013 -0.00030 0.00028 0.00005 -0.00004 -0.00027 -0.00007 0.00008 -0.00005 0.00001 -0.00031 -0.00011 -0.00001 -0.00018 0.00004 -0.00007 0.00008 -0.00001 0.00000 0.00004 -0.00005 0.00004 -0.00008 0.00001 -0.00003 0.00003 0.00003 0.00003 0.00010 0.00003 -0.00014 0.00004 -0.00004 0.00000 0.00005 -0.00005 0.00002 -0.00002 0.00001 -0.00005 0.00001 -0.00013 0.00012 0.00003 -0.00001 0.00012 -0.00009 -0.00011 -0.00002 0.00008 0.00001 -0.00011 0.00008 0.00003 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00005 0.00001 -0.00006 -0.00005 -0.00006 0.00005 -0.00111 -0.00110 -0.00133 0.00016 0.00047 0.00043 0.00067 0.00085 0.00073 0.00301 0.00308 0.00291 0.00027 0.00005 0.00033 -0.00018 -0.00028 -0.00025 0.00006 0.00019 0.00012 0.00040 0.00045 0.00047 -0.00002 -0.00001 -0.00012 0.00032 0.00027 0.00017 0.00010 0.00005 -0.00005 -0.00024 -0.00031 -0.00001 -0.00009 0.00023 0.00021 0.00001 -0.00001 0.00012 0.00018 0.00000 0.00007 -0.00016 -0.00018 -0.00006 -0.00007 0.00018 0.00011 0.00024 0.00009 0.00003 0.00016 0.00012 0.00006 0.00019 0.00004 0.00008 0.00010 0.00005 0.00009 0.00010 0.00001 0.00005 0.00007 0.00044 0.00048 0.00042 0.00045 0.00048 0.00042 0.00036 0.00040 0.00034 -0.00013 -0.00011 0.00002 -0.00020 -0.00018 -0.00004 -0.00021 -0.00019 -0.00006 0.00000 0.00004 0.00002 0.00007 0.00006 0.00008 0.00002 0.00003 3.24060 3.34510 3.23309 2.96816 3.26056 3.28266 3.14747 3.00545 2.82253 2.74537 2.77116 1.87167 2.80837 2.37847 1.91324 2.44617 1.86783 2.03209 2.87761 2.67881 2.61218 2.66657 2.65056 1.93862 2.91328 2.92815 2.09560 2.89911 2.08004 2.93574 2.08569 2.07898 2.08244 2.09361 2.08924 2.60601 2.06328 2.72533 2.05797 1.80381 1.80249 1.97364 1.77449 1.96589 2.10865 1.69396 1.87241 1.97232 1.78955 2.00140 2.08611 1.91155 1.90910 2.10018 2.26773 1.99081 2.03897 2.03411 2.05183 2.10201 2.12907 2.19841 2.01711 2.05310 1.85071 1.96952 1.93356 1.80080 1.96194 1.94210 1.81161 1.97578 1.84017 1.94436 1.95146 1.93516 1.81315 1.92229 1.97310 1.92893 1.94602 1.88063 1.87935 1.87238 1.89321 1.95476 1.88098 1.97994 1.86429 1.93111 1.88989 1.95851 1.91394 1.90469 2.15159 2.14667 1.98431 2.12539 2.00905 2.14655 2.07680 2.10677 2.09171 2.08733 2.18301 2.01071 1.12876 -0.71503 -3.02368 -1.67005 0.19498 2.47720 2.42495 0.55888 -1.63168 -0.80457 -2.64619 1.30084 -2.40256 -0.49105 1.79747 -1.63516 2.87488 0.63874 -0.47078 1.64001 -2.52485 -1.97451 0.13253 2.27755 3.04379 1.08481 -1.10597 -2.89737 -0.76097 1.32571 2.97333 0.91888 -1.27073 -0.14383 -2.19828 1.89529 0.16746 -2.93738 -2.99896 0.17938 2.96411 -0.10828 -0.15195 3.05885 -3.08023 0.02473 -0.12655 2.97841 2.83281 -0.24212 -0.11742 3.09084 -1.46214 2.68926 0.51303 0.61182 -1.51997 2.58698 2.70580 0.57402 -1.60221 1.45926 -2.75787 -0.65307 -0.53020 1.53585 -2.64253 -2.63776 -0.57171 1.53309 1.11546 -1.00367 -3.12345 -3.13382 1.03023 -1.08955 -0.94848 -3.06761 1.09579 0.25703 2.31564 -1.83341 -1.80444 0.25417 2.38830 2.38744 -1.83714 0.29699 -0.08553 -3.09216 2.98134 -0.02529 -2.80511 0.26564 0.20270 -3.00973 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000025 0.004310 0.000524 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.106078e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 1 1 2 2 2 2 3 3 4 4 5 6 8 10 11 12 14 14 14 15 15 15 16 16 16 17 17 18 18 18 19 20 20 22 22 23 23 5 7 8 9 7 11 12 13 17 19 16 32 20 21 36 24 37 38 19 21 22 21 24 34 17 18 25 20 26 19 27 28 29 30 31 23 33 24 35 1.7149 1.77 1.7108 1.5707 1.7254 1.7372 1.6655 1.5904 1.4937 1.4527 1.4664 0.9904 1.486 1.2586 1.0125 1.2945 0.9884 1.0755 1.5228 1.4175 1.3823 1.4111 1.4026 1.0259 1.5416 1.5495 1.1089 1.5341 1.1007 1.5535 1.1037 1.1002 1.102 1.1079 1.1056 1.379 1.0918 1.4421 1.089 -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 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 5 5 5 7 7 8 7 7 7 11 11 12 17 16 1 1 1 2 2 19 19 21 21 21 24 4 4 4 17 17 18 3 3 3 16 16 20 16 16 16 19 19 27 3 3 3 14 14 18 5 5 5 17 17 30 6 6 14 14 14 23 22 22 24 10 10 15 1 1 1 1 1 1 2 2 2 2 2 2 3 4 5 7 8 11 12 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 7 8 9 8 9 9 11 12 13 12 13 13 19 32 20 2 36 37 38 21 22 22 24 34 34 17 18 25 18 25 25 16 20 26 20 26 26 19 27 28 27 28 28 14 18 29 18 29 29 17 30 31 30 31 31 14 15 15 23 33 33 24 35 35 15 23 23 103.3702 103.2705 113.0642 101.6665 112.6295 120.8338 97.0411 107.2786 113.0079 102.5493 114.6756 119.5209 109.5265 109.3829 120.3493 129.9375 114.0655 116.8348 116.5432 117.5651 120.4317 121.9875 125.96 115.5698 117.6367 106.0357 112.8494 110.7846 103.18 112.4091 111.2723 103.7958 113.1982 105.4325 111.4118 111.8079 110.8788 103.8858 110.1365 113.0533 110.5186 111.4999 107.7517 107.6816 107.2791 108.4802 111.9925 107.7703 113.4427 106.8087 110.6496 108.2889 112.2154 109.6563 109.1298 123.2829 122.9909 113.6907 121.776 115.1098 122.9882 118.9902 120.7095 119.8478 119.5921 125.0768 115.2086 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 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 7 8 9 5 8 9 5 7 9 11 12 13 7 12 13 7 11 13 19 19 19 17 17 17 32 32 32 1 1 1 21 21 21 22 22 22 19 19 22 22 19 19 21 21 24 24 34 34 21 21 34 34 4 4 4 18 18 18 25 25 25 4 4 4 17 17 17 25 25 25 3 3 3 16 16 16 26 26 26 16 16 16 27 27 27 28 28 28 14 14 33 33 22 22 35 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 22 22 22 22 23 23 23 5 5 5 7 7 7 8 8 8 7 7 7 11 11 11 12 12 12 17 17 17 19 19 19 16 16 16 20 20 20 19 19 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 24 24 24 24 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 19 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 20 20 20 2 2 2 36 36 36 1 1 1 37 37 37 38 38 38 16 20 26 14 18 29 17 18 25 17 30 31 3 18 29 3 18 29 6 15 6 15 23 33 23 33 6 14 6 14 10 23 10 23 3 20 26 3 20 26 3 20 26 19 27 28 19 27 28 19 27 28 5 30 31 5 30 31 5 30 31 3 14 29 3 14 29 3 14 29 24 35 24 35 10 15 10 64.6762 -40.9647 -173.2471 -95.6232 11.2347 142.0096 138.9301 31.9945 -93.5131 -46.1369 -151.6642 74.4906 -137.829 -28.3115 102.8207 -93.7032 164.7156 36.5778 -26.9635 93.9813 -144.6493 -113.1345 7.5822 130.4873 174.3733 62.129 -63.3945 -166.0062 -43.5995 75.9644 170.3408 52.6326 -72.8171 -8.2469 -125.9552 108.5951 9.6086 -168.2815 -171.8271 10.2828 169.8174 -6.2162 -8.7065 175.2599 -176.4909 1.4063 -7.2507 170.6465 162.3173 -13.8623 -6.7243 177.0961 -83.7845 154.0767 29.3804 35.0493 -87.0895 148.2142 155.024 32.8853 -91.8111 83.6072 -158.0193 -37.424 -30.3809 87.9926 -151.4121 -151.1333 -32.7599 87.8355 63.886 -57.5337 -178.9847 -179.5802 59.0001 -62.4508 -54.3645 -175.7842 62.7649 14.7346 132.683 -105.0479 -103.3753 14.5731 136.8422 136.8023 -105.2493 17.0197 -4.9006 -177.1704 170.817 -1.4528 -160.7246 15.2158 11.6132 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 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185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 0.74216 1.22745 0.95216 1.02876 1.03481 0.07545 1.83174 1.83038 1.83292 0.16474 0.16559 0.16469 0.58770 0.56429 0.59654 0.25991 0.29008 0.16354 0.74214 1.22750 0.95126 1.03046 1.03796 0.05982 1.83148 1.83182 1.83192 0.16547 0.16508 0.16519 0.57496 0.58185 0.58346 0.24958 0.28675 0.23693 1.13232 0.85935 0.94336 0.91133 1.08081 1.18776 1.17514 0.24209 0.34094 0.35907 1.13228 0.85949 0.94287 0.90800 1.14733 1.16388 1.15667 0.33924 0.38283 0.37386 1.13223 0.85949 0.92542 0.95127 1.09266 1.25127 1.13940 0.30255 0.45974 0.36663 1.13246 0.85924 0.97052 0.84417 1.09846 1.24524 1.06154 0.25698 0.38348 0.38623 1.13206 0.85975 0.89988 0.97329 1.21113 1.10448 1.22847 0.50907 0.41584 0.49372 1.13215 0.85967 0.92322 0.93594 1.21736 1.09765 1.19981 0.45694 0.35873 0.49137 1.13261 0.85906 0.96557 0.98585 1.14678 1.18324 1.04144 0.43637 0.45708 0.34113 1.13246 0.85922 0.97243 0.83817 1.32353 1.05672 1.02203 0.44658 0.20410 0.36932 1.13217 0.85966 0.92688 0.93238 1.18117 1.16730 1.16202 0.41054 0.42150 0.45869 1.13216 0.85969 0.92469 0.92992 1.18630 1.09869 1.22797 0.48812 0.36369 0.45754 1.13259 0.85910 0.96181 0.98452 1.09592 1.15798 1.12452 0.39570 0.43856 0.41303 1.15910 0.83107 0.82611 0.67557 0.97777 0.97974 1.17248 0.02511 0.07660 0.43156 1.15915 0.83106 0.83390 0.70526 1.01142 0.97336 1.15763 0.18002 0.06354 0.46241 1.17435 0.81408 0.74414 0.54710 0.85664 0.81342 0.92187 0.03681 0.06303 0.20258 1.17437 0.81392 0.74834 0.54460 0.84833 0.86251 0.87415 -0.01800 0.09970 0.11477 1.17421 0.81412 0.72962 0.60903 0.92368 0.89766 0.89095 0.30434 0.12991 0.11244 1.17436 0.81406 0.75343 0.52722 0.88929 0.80330 0.88118 0.08534 0.02036 0.09099 1.17430 0.81410 0.74491 0.61977 0.88580 0.96541 0.78330 0.09667 0.18368 0.07414 1.17439 0.81440 0.79182 0.10859 0.86897 0.86094 0.80077 0.11164 0.11455 0.14995 1.17434 0.81412 0.77140 0.38222 0.88691 0.96305 0.77187 0.06627 -0.01992 0.21453 1.17427 0.81413 0.74639 0.55214 0.92544 0.92534 0.81456 0.13501 0.01835 0.24613 1.17445 0.81412 0.79453 0.21483 0.89160 0.88315 0.75721 0.13202 0.05665 0.16149 0.52376 0.23769 0.51324 0.19535 0.51473 0.24108 0.51212 0.19889 0.51495 0.18833 0.52058 0.23424 0.51795 0.23546 0.49667 0.15381 0.51681 0.20079 0.48517 0.15591 0.50879 0.22025 0.46062 0.11689 0.46373 0.12135 0.46227 0.11566 -2.6052 2.8093 -6.0651 7.1739 -160.2476 -140.9981 -162.7524 18.5316 -3.5945 -3.7870 -5.5816 13.6679 -8.0863 18.5316 -3.5945 -3.7870 85.2913 72.0708 -25.2151 -109.9735 -59.0025 -1.6641 113.7868 0.2618 -57.2635 -47.7893 -8435.1885 -4315.3282 -851.0162 135.5269 -196.1072 381.1781 -13.1944 55.4421 -37.9184 -1358.3362 -1686.8744 -692.9401 7.6669 -38.5589 53.2350 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 374.0506219999999 AuxInfo=1/0/N:23,22,18,20,16,17,24,19,21,15,14,4,10,6,11,12,13,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,13.1,14.1,17.1,19.1,23.4,24.4/rA:38P4P4OOOO1OOO1O1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2;s2;s2;;;s4;s3s16;s16;s3s14s18;s5s17;s6s14s15;s14;s22;s10s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s22;s15;s23;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.167167 0.000000 4.442448 5.262177 0.000000 6.412516 7.226643 2.991847 0.000000 1.714904 3.960642 2.950108 4.786399 0.000000 7.144359 5.760666 4.246955 5.237847 6.295123 0.000000 1.769976 1.725433 4.500672 6.814085 2.734503 6.170899 0.000000 1.710808 3.255860 5.355267 6.684087 2.686018 7.651772 2.698950 0.000000 1.570699 4.358840 5.375832 7.499694 2.741986 8.381986 2.781962 2.854570 0.000000 5.949927 3.421151 6.123839 8.396894 6.286213 4.660949 4.219014 6.560577 6.843346 0.000000 3.320365 1.737167 6.485300 8.137642 4.527087 7.325335 2.594168 2.680762 4.354138 4.941155 0.000000 4.408557 1.665490 6.378605 8.593155 5.341446 6.235352 2.730945 4.709709 5.248920 2.530265 2.654975 0.000000 3.880175 1.590432 4.650113 6.180483 4.042724 4.574367 2.766183 3.771251 5.322113 3.550909 2.802515 2.813136 0.000000 5.085742 4.399349 2.402769 4.599481 4.220180 2.356204 4.246031 5.929033 6.173035 4.074283 6.003167 5.067142 3.630831 0.000000 6.219174 4.243289 4.740884 6.660812 5.906845 2.347253 4.811846 6.851595 7.329620 2.331558 5.929069 4.227858 3.532327 2.368148 0.000000 5.298984 5.810689 2.388690 1.466442 3.814543 4.475249 5.542677 5.480895 6.551680 7.149589 6.724552 7.205003 4.727741 3.655765 5.577757 0.000000 4.047604 5.172202 1.493668 2.403336 2.424953 4.973112 4.497389 4.559270 5.148565 6.760097 6.072786 6.566625 4.471529 3.394361 5.522518 1.541622 0.000000 5.679648 5.436369 2.421688 2.513174 4.394793 2.930255 5.429513 5.993262 6.992782 6.082373 6.642821 6.598385 4.192967 2.550360 4.248060 1.549491 2.422155 0.000000 5.333643 5.311024 1.452733 3.139367 4.041773 2.835684 4.975138 6.081151 6.433249 5.556424 6.717799 6.277874 4.393871 1.522830 3.760357 2.443307 2.406663 1.553526 0.000000 2.779294 3.945654 2.527827 3.732422 1.486038 5.400525 3.314604 3.059928 4.111801 6.168057 4.620701 5.475532 3.445172 3.696768 5.403819 2.541060 1.534135 3.181846 3.287227 0.000000 6.136794 4.737770 3.713313 5.380559 5.443679 1.258624 5.046993 6.782584 7.308250 3.641611 6.384468 5.148691 3.763122 1.417529 1.411129 4.430165 4.543541 3.012908 2.515207 4.756076 0.000000 4.251867 3.789361 2.677529 5.416697 3.683499 3.604469 3.286822 5.368892 5.138842 3.624613 5.403334 4.313893 3.545268 1.382318 2.728353 4.424044 3.685732 3.657649 2.522353 3.651075 2.448713 0.000000 4.486004 3.293187 4.029279 6.707520 4.431998 4.122399 3.069685 5.559829 5.278389 2.429257 4.975457 3.303982 3.411787 2.412520 2.402074 5.606103 4.892935 4.755115 3.797652 4.540434 2.865267 1.379043 0.000000 5.462079 3.413289 4.924290 7.249470 5.479166 3.650009 3.876307 6.225899 6.417197 1.294521 5.118362 3.099667 3.247043 2.809182 1.402558 6.077284 5.684853 4.977666 4.313864 5.296369 2.506571 2.430911 1.442150 0.000000 5.380927 5.781541 3.352062 2.129399 4.067470 5.022933 5.703883 5.209274 6.731400 7.463565 6.465483 7.275688 4.626115 4.390812 6.037906 1.108944 2.215804 2.208502 3.387619 2.646598 5.012543 5.115863 6.161423 6.514273 0.000000 4.336773 6.007752 2.077883 2.463643 2.632106 5.952215 5.120849 4.896710 5.195247 7.724842 6.764353 7.418438 5.456431 4.327884 6.542450 2.202027 1.100709 3.353979 3.245427 2.183750 5.546005 4.493234 5.723235 6.643613 2.791786 0.000000 5.410461 4.665378 3.046630 3.426582 4.396154 2.770419 4.960346 5.539707 6.840013 5.407003 5.846903 5.820010 3.277091 2.557437 3.733653 2.190101 2.901827 1.103695 2.198539 3.118676 2.736372 3.583713 4.432984 4.438789 2.403709 3.951824 0.000000 6.779322 6.371159 3.278088 2.679415 5.477948 2.777475 6.477011 7.049460 8.087180 6.671328 7.599775 7.443222 5.032414 3.191806 4.618778 2.224030 3.373947 1.100151 2.208292 4.250967 3.301129 4.462113 5.519409 5.574901 2.773174 4.172423 1.780138 0.000000 6.295640 6.316327 2.083190 3.350573 4.952498 2.916990 5.936090 7.136260 7.278752 6.155280 7.777603 7.158573 5.417892 2.134878 4.189234 3.108370 3.206346 2.233817 1.101979 4.297091 2.868284 3.141592 4.391622 4.876150 4.133807 3.829591 3.045318 2.414014 0.000000 2.927121 3.085645 2.807796 4.205372 2.144038 4.708603 2.860127 3.100328 4.415379 5.214313 3.972692 4.600552 2.368403 3.153029 4.503933 2.815108 2.205951 2.934956 3.117529 1.107885 4.005317 3.164668 3.866130 4.409076 2.856754 3.116723 2.526171 4.004318 4.212372 0.000000 3.134592 4.417945 3.471214 3.906840 2.112293 6.168583 3.948575 2.851249 4.453752 6.978201 4.723185 6.047410 3.887120 4.693311 6.276391 2.802987 2.171860 3.742302 4.180117 1.105590 5.637265 4.727532 5.545315 6.201318 2.492678 2.538481 3.615964 4.720986 5.166287 1.803480 0.000000 7.246401 7.786724 3.788130 0.990443 5.670446 5.237112 7.545186 7.405237 8.403847 8.794397 8.708819 9.127076 6.600102 5.043594 6.921189 2.023732 3.279678 2.722003 3.613996 4.503341 5.601234 6.026545 7.279135 7.664776 2.422903 3.441153 3.590719 2.501956 3.700585 4.834898 4.604222 0.000000 3.757113 4.155452 2.195320 5.155027 3.010360 4.441921 3.203514 5.073725 4.465474 4.555010 5.588332 4.849607 4.088429 2.093764 3.817532 4.288492 3.236324 3.878108 2.639895 3.286629 3.396213 1.091839 2.175654 3.442811 5.043082 3.839754 4.002287 4.767213 3.232924 3.129676 4.387854 5.898224 0.000000 7.059087 4.777986 5.647430 7.307927 6.807682 2.545647 5.597728 7.544936 8.214574 2.529793 6.375330 4.604426 3.980458 3.284065 1.025875 6.230319 6.348511 4.827428 4.556970 6.206442 2.072037 3.752321 3.333237 2.086732 6.598057 7.398246 4.218625 5.038672 4.924534 5.246373 6.999488 7.457315 4.840491 0.000000 4.224947 3.301810 4.627007 7.440006 4.492590 5.210726 2.778976 5.445135 4.744388 2.737995 4.817626 3.075494 3.891763 3.398198 3.397548 6.343025 5.430745 5.663069 4.664287 4.921151 3.954064 2.149808 1.089034 2.197524 6.871436 6.147014 5.351762 6.496381 5.262615 4.349855 5.895986 8.091624 2.529858 4.250254 0.000000 2.316171 2.809174 5.994559 7.386280 3.507729 7.786461 2.701763 1.012476 3.376969 6.220149 1.796480 4.141493 3.518200 6.206491 6.777420 6.091925 5.289081 6.422328 6.551446 3.758188 6.894487 5.627680 5.592574 6.079263 5.768320 5.752000 5.817950 7.450700 7.629647 3.523488 3.596631 8.046431 5.497834 7.378658 5.441660 0.000000 4.249059 2.354759 7.396319 9.036598 5.509944 7.884008 3.418229 3.575044 5.145161 5.096790 0.988405 2.715576 3.396972 6.725331 6.349561 7.604464 7.021096 7.437107 7.538731 5.583913 6.960725 6.131964 5.541554 5.503270 7.310117 7.739002 6.575015 8.347444 8.584043 4.883418 5.663303 9.566544 6.405758 6.675569 5.342591 2.614757 0.000000 5.063501 2.351934 6.295720 8.584313 5.754299 5.618214 3.303512 5.532428 5.911456 1.478205 3.649257 1.075535 3.047309 4.647386 3.436040 7.240026 6.689338 6.428175 6.005361 5.796567 4.534081 3.965325 2.788231 2.261173 7.418362 7.598316 5.677710 7.179891 6.780824 4.867806 6.488840 9.068449 4.679656 3.749062 2.711748 5.061552 3.730499 0.000000 0.2543390 0.2052150 0.1358278 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= 273 273 273 273 273 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 16290 NPrTT= 82354 LenC2= 14070 LenP2D= 43154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.99D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 273 273 273 273 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1968.08122260164 -1966.89025814899 1.190964452659 -1968.36602728907 -1.475769140086 -1968.96621618353 -0.600188894461 -1969.04333876931 -0.077122585780 -1969.09420010109 -0.050861331779 -1969.09819625088 -0.003996149788 -1969.09922889637 -0.001032645487 -1969.09934550099 -0.000116604628 -1969.09935791332 -0.000012412323 -1969.09964426640 -0.000286353085 -1969.09964470449 -0.000000438084 -1969.09964496603 -0.000000261548 -1969.09964523760 -0.000000271562 -1969.09964527901 -0.000000041414 -1969.09964528123 -0.000000002218 -1969.09964528157 -0.000000000341 -1969.09964528150 0.000000000074 -1969.09964528145 0.000000000043 -1969.09964528 19 1.964236938741e+03 -9.994511167697e+03 3.385279980177e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769675. IVT= 264570 IEndB= 264570 NGot= 2818572288 MDV= 1999377034 LenX= 1999377034 LenY= 1999295937 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02494809e+00 1.10527993e+00 -2.38618913e+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 15 15 8 8 8 8 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002989379 0.011746351 0.026254364 -0.002020134 -0.015117984 -0.003992643 0.000260090 -0.006214191 0.019976406 0.003995649 0.020203931 0.024888582 0.032493346 0.007561199 0.024161499 0.032878825 0.025375714 -0.003583277 0.039846931 -0.012881114 -0.017763021 -0.023734159 0.029674028 -0.042507955 -0.030137282 -0.015301564 0.069155675 0.015668231 -0.056789804 -0.000763162 -0.012956888 -0.021040459 0.048218589 0.044439606 -0.027913657 -0.018143519 -0.059391940 0.032208083 -0.053894736 0.002943896 -0.029935446 0.004672450 0.004842283 0.008678529 -0.000775586 -0.007030330 0.002578049 -0.014728854 -0.014230738 0.003957430 0.004983742 -0.002993478 -0.008134421 -0.014317091 0.021648216 0.014322441 0.002665843 0.011178223 0.019387538 -0.025915839 -0.018908485 -0.012275395 0.004299155 -0.012531806 0.019477444 -0.002315339 0.015949496 -0.023494320 -0.001632055 -0.044251128 0.027316587 0.003152670 -0.010606210 -0.003557602 -0.008020233 -0.001679556 0.005911073 0.000597817 -0.001567013 -0.006457677 -0.002512476 0.003393320 0.001959878 -0.002342582 0.008150383 -0.004182022 0.000339787 0.004483663 -0.006328001 -0.006629232 -0.003873489 0.006436269 -0.007138610 0.011478318 0.006769882 -0.008988767 -0.002561024 0.009971461 0.002856065 0.008238711 -0.000434757 -0.000303281 -0.002490755 -0.003387401 0.000030526 -0.004757753 0.000982441 0.000671931 -0.004469870 -0.000150872 0.003487672 0.001292227 -0.000921642 -0.004144514 0.069155675 0.019556707 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1969.20691406575 -1969.20693082810 -0.000016762346 -1969.20692707228 0.000003755818 -1969.20693131828 -0.000004246001 -1969.20693139345 -0.000000075166 -1969.20693141752 -0.000000024072 -1969.20693142015 -0.000000002629 -1969.20693142036 -0.000000000211 -1969.20693142039 -0.000000000035 -1969.20693142038 0.000000000015 -1969.20693142 10 1.961538811308e+03 -1.027488577168e+04 3.527312203168e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769675. IVT= 264570 IEndB= 264570 NGot= 2818572288 MDV= 1999377034 LenX= 1999377034 LenY= 1999295937 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 -76.563254 -76.548822 -18.838307 -18.825166 -18.821852 -18.810675 -18.810122 -18.807681 -18.789830 -18.788229 -18.782534 -18.782115 -18.773759 -14.101752 -14.089351 -10.080023 -10.055856 -10.032494 -9.997434 -9.994404 -9.988242 -9.983226 -9.944547 -9.939813 -6.530493 -6.516522 -4.747148 -4.746998 -4.746125 -4.733287 -4.732780 -4.732213 -1.027047 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0.218157 0.223315 0.230823 0.241419 0.248805 0.260026 0.267854 0.275378 0.282937 0.290266 0.302905 0.305381 0.315656 0.333904 0.336195 0.338512 0.349777 0.355095 0.364152 0.368691 0.371140 0.379090 0.387917 0.392206 0.398100 0.400568 0.415455 0.416825 0.428555 0.433029 0.441641 0.449939 0.453797 0.464364 0.476377 0.482941 0.500682 0.507122 0.513782 0.527573 0.551855 0.562206 0.576618 0.590039 0.594961 0.597426 0.609131 0.616104 0.626731 0.635889 0.644680 0.654278 0.667567 0.675664 0.701725 0.705174 0.719190 0.734266 0.746462 0.751496 0.768085 0.772793 0.781603 0.786938 0.796576 0.798823 0.812915 0.821665 0.825756 0.834165 0.846941 0.858747 0.881292 0.881686 0.906758 0.927652 0.929997 0.939820 0.943353 0.955581 0.970652 0.979508 0.982325 0.987115 1.009949 1.014849 1.031046 1.036724 1.050602 1.060357 1.075690 1.079671 1.096775 1.103052 1.136839 1.155975 1.174020 1.194660 1.224936 1.251844 1.286679 1.328348 1.356613 1.389826 1.410089 1.425628 1.471126 1.504203 1.507706 1.548109 1.659722 1.692848 1.711858 1.721353 1.762007 1.771571 4.556566 4.599168 4.610411 4.642847 4.664277 4.698207 6.080873 6.179627 22.285901 22.373192 22.417708 22.468654 22.492796 22.541962 22.602374 22.616146 22.654598 31.425889 31.453513 41.365727 41.375200 41.421115 41.432631 41.459030 41.493893 41.510208 41.515760 41.527653 41.535098 41.544828 166.407172 166.525680 106.134147 106.133829 29.118374 29.117220 29.117359 29.116617 29.117284 29.116867 29.117952 29.117143 29.117155 29.118708 29.118222 22.044178 22.043316 15.958690 15.957660 15.960611 15.955281 15.959429 15.957657 15.957708 15.952911 15.955225 15.612088 15.611538 14.678454 14.679363 14.676478 14.680223 14.678569 14.674617 2.403829 2.270698 2.430687 2.454679 2.542669 2.753318 2.566818 2.716982 2.814219 2.327664 2.846867 2.894617 2.225968 1.743108 1.736130 1.736949 1.888707 1.717743 2.300287 1.926280 1.679195 2.252619 1.560817 1.899785 1.668609 1.445776 2.008302 1.710928 1.403445 1.396638 1.666170 1.343211 1.838127 1.577793 2.010683 1.797934 1.856314 2.153825 1.839535 1.830489 1.776270 1.830863 1.971330 2.156891 1.968668 1.853133 1.454200 2.198224 1.864318 2.018279 2.304000 2.272027 2.209032 2.186814 2.237950 2.148714 2.339866 2.240184 2.275045 2.293020 2.330754 2.366794 2.342262 2.358378 2.407262 2.309903 2.358250 1.903682 2.050265 3.334687 2.199221 3.479534 2.694457 2.705828 2.543302 2.020131 1.688927 2.209026 2.313048 2.383951 1.907398 2.177850 1.974174 2.207113 1.834371 2.311815 1.601869 2.027395 2.110811 1.795336 1.945494 1.955493 1.593416 1.895703 1.697464 1.940502 1.975214 2.072960 1.895138 1.845230 1.860341 1.583551 1.691519 1.844926 1.988817 1.639778 1.804838 1.764503 1.618351 2.375321 1.865641 2.090892 2.079622 1.644570 1.840981 1.862685 2.189074 1.989127 2.108990 2.121874 2.117693 2.250922 2.041939 2.321960 1.954702 2.268680 2.274817 2.148440 2.612905 2.091079 2.185790 2.132697 2.338668 2.264513 2.240217 2.467356 2.171926 2.658343 2.006437 2.934922 2.149631 2.273218 2.459455 2.375521 2.374639 2.231418 2.467009 2.337903 2.493598 2.337907 2.530214 2.550373 2.427839 2.454337 2.433519 2.478651 2.557819 2.519245 2.636058 2.484955 2.693431 2.636257 2.799326 2.659313 2.720241 2.768924 2.765507 2.733107 2.874793 2.878178 2.821453 2.893107 2.893959 2.796270 2.809658 2.769322 2.801603 2.804514 2.914888 2.910892 2.961839 2.769764 2.917214 2.984752 3.057163 2.883985 2.874673 3.070014 3.043358 2.914449 2.964923 3.139227 2.904122 2.871067 2.945624 2.913316 2.974564 2.927810 3.143884 3.090200 2.928738 2.898323 2.875811 3.072924 3.387137 3.614767 4.541651 3.845410 3.175163 4.429563 4.149234 4.389960 4.740819 4.694180 5.067503 5.234590 5.188787 4.984952 5.262898 5.362365 11.452649 11.467671 11.466081 11.491901 11.506597 11.543190 25.347009 25.393152 57.397756 57.399227 57.412140 57.394695 57.404336 57.401658 57.391813 57.373778 57.395276 80.074206 80.074841 105.854326 105.856018 105.852326 105.851073 105.849339 105.848570 105.844072 105.844001 105.842465 105.842712 105.843124 431.287272 431.410488 1.961538811308D+03 PT49469.100S 2017-07-21T15:25:36.000+02:00 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 P P O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H 1.487098 1.446370 -0.232166 -0.406441 -0.480650 -0.238313 -0.827684 -0.672855 -0.549129 -0.224560 -0.652307 -0.668773 -0.563732 -0.155103 -0.377757 -0.174007 -0.062695 -0.585957 -0.039541 -0.342074 0.203990 -0.024799 -0.351747 0.119938 0.238549 0.291411 0.244196 0.288985 0.296723 0.245177 0.246582 0.349513 0.282406 0.358918 0.270965 0.422483 0.414923 0.422064 0.00000 -18.81067 -18.81012 -18.80768 -18.78983 -18.78823 -18.78253 -18.78211 -18.77376 -14.10175 -14.08935 -10.08002 -10.05586 -10.03249 -9.99743 -9.99440 -9.98824 -9.98323 -9.94455 -9.93981 -6.53049 -6.51652 -4.74715 -4.74700 -4.74612 -4.73329 -4.73278 -4.73221 -1.02705 -1.02319 -1.00287 -0.99445 -0.99189 -0.96194 -0.95801 -0.95540 -0.94354 -0.92688 -0.91321 -0.90636 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8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 N 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 N 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 0.74227 1.22729 0.95427 1.02753 1.04257 0.22125 1.82901 1.82673 1.83188 0.16565 0.16662 0.16417 0.54593 0.51357 0.58914 0.27800 0.29097 0.14248 0.74224 1.22735 0.95342 1.02832 1.05449 0.17324 1.82892 1.82989 1.82908 0.16564 0.16532 0.16580 0.54552 0.55806 0.54425 0.23303 0.24384 0.26856 1.13241 0.85930 0.94918 0.91609 1.09509 1.17935 1.13218 0.28283 0.36270 0.35686 1.13236 0.85943 0.94682 0.92009 1.15025 1.13493 1.15062 0.35855 0.38971 0.38261 1.13245 0.85933 0.93978 0.96685 1.10830 1.19264 1.09401 0.40279 0.44016 0.37043 1.13252 0.85917 0.97371 0.86426 1.03443 1.25779 1.08828 0.29741 0.40747 0.32578 1.13245 0.85939 0.92687 0.99209 1.24306 1.07775 1.08062 0.54959 0.44287 0.46160 1.13235 0.85950 0.93543 0.96242 1.20678 1.15558 1.07730 0.47458 0.47703 0.41231 1.13278 0.85894 0.97844 0.99815 1.14277 1.18466 0.97202 0.45282 0.48015 0.34512 1.13242 0.85932 0.95487 0.89225 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0.12936 1.17424 0.81417 0.74428 0.53233 0.88764 0.89118 0.88949 0.25232 0.01465 0.12669 1.17453 0.81409 0.79286 0.24439 0.79211 0.83634 0.86018 0.07125 0.07002 0.13012 0.51474 0.25391 0.50887 0.19214 0.50801 0.22900 0.50857 0.20696 0.51449 0.19790 0.50810 0.21661 0.50998 0.23488 0.48766 0.16789 0.50057 0.16878 0.47851 0.15179 0.50406 0.19238 0.43796 0.10688 0.45643 0.11176 0.40709 0.16463 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 P P O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H 1.440676 1.443037 -0.265991 -0.425364 -0.506734 -0.240814 -0.766292 -0.693290 -0.545855 -0.357926 -0.767839 -0.688022 -0.607571 -0.196800 -0.369878 -0.147779 -0.060347 -0.547398 0.008494 -0.327802 0.223605 -0.046637 -0.326992 0.214087 0.231354 0.298986 0.262983 0.284467 0.287612 0.275290 0.255136 0.344450 0.330645 0.369701 0.303556 0.455162 0.431812 0.428280 0.00000 9.66969514e-01 1.36310103e-01 -2.04637858e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4578 0.3465 -5.2014 5.7633 -156.2629 -156.8497 -163.6283 11.1111 16.1530 -11.6588 2.6507 2.0639 -4.7146 11.1111 16.1530 -11.6588 102.1585 39.0742 -36.4304 62.4697 -41.0314 -72.4319 80.5424 -4.4749 -58.6091 -28.6297 -4706.6333 -4407.5329 -1325.1279 116.1905 763.4436 -232.2189 -236.1969 520.2035 -174.9182 -1336.3313 -1111.8621 -782.3551 -44.7093 45.2110 10.2886 0 -1969.2069314 3.865E-9 2.11E-5 1.9707185,1.5344896,-3.505208,8.2608004,12.0093419,-8.6680378 C01 [X(C9H14N2O11P2)] 0.9669695 0.1363101 -2.0463786 @ -0.000017162 0.000095581 0.000044119 0.000018030 0.000010910 -0.000005542 0.000035555 0.000018213 0.000024529 0.000007005 -0.000013566 -0.000002561 -0.000026074 -0.000048865 0.000012788 -0.000001532 0.000003624 0.000014012 0.000066616 -0.000058577 -0.000008225 -0.000027432 -0.000002226 0.000001712 -0.000017580 -0.000003906 -0.000044795 0.000023176 0.000024269 0.000005813 0.000009585 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0.000003357 -0.000016415 0.000000794 0.000013384 374.0506219999999 AuxInfo=1/0/N:23,22,18,20,16,17,24,19,21,15,14,4,10,6,11,12,13,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,13.1,14.1,17.1,19.1,23.4,24.4/rA:38P4P4OOOO1OOO1O1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2;s2;s2;;;s4;s3s16;s16;s3s14s18;s5s17;s6s14s15;s14;s22;s10s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s22;s15;s23;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000145729 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C9H14N2O11P2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 374.0506219999999 0 1 AuxInfo=1/0/N:23,22,18,20,16,17,24,19,21,15,14,4,10,6,11,12,13,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,13.1,14.1,17.1,19.1,23.4,24.4/rA:38P4P4OOOO1OOO1O1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2;s2;s2;;;s4;s3s16;s16;s3s14s18;s5s17;s6s14s15;s14;s22;s10s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s22;s15;s23;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27760.inp" -scrdir="/scratch/" chk=000145729-Freq.chk nprocshared=8 mem=21GB #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 000145729 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 31 31 16 16 16 16 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1 0 0 0 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000358 0.000093 0.080278 0.018726 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.324753e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2816.8279114267 284 656 284 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 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 0 374.0506219999999 AuxInfo=1/0/N:23,22,18,20,16,17,24,19,21,15,14,4,10,6,11,12,13,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,13.1,14.1,17.1,19.1,23.4,24.4/rA:38P4P4OOOO1OOO1O1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2;s2;s2;;;s4;s3s16;s16;s3s14s18;s5s17;s6s14s15;s14;s22;s10s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s22;s15;s23;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.167167 0.000000 4.442449 5.262178 0.000000 6.412515 7.226643 2.991846 0.000000 1.714904 3.960642 2.950109 4.786398 0.000000 7.144359 5.760667 4.246955 5.237847 6.295124 0.000000 1.769976 1.725434 4.500672 6.814084 2.734502 6.170900 0.000000 1.710808 3.255860 5.355267 6.684087 2.686018 7.651772 2.698950 0.000000 1.570699 4.358840 5.375832 7.499693 2.741986 8.381986 2.781961 2.854569 0.000000 5.949926 3.421151 6.123838 8.396893 6.286213 4.660948 4.219014 6.560576 6.843346 0.000000 3.320365 1.737166 6.485300 8.137642 4.527087 7.325335 2.594168 2.680762 4.354137 4.941154 0.000000 4.408557 1.665490 6.378605 8.593155 5.341446 6.235352 2.730945 4.709708 5.248920 2.530265 2.654974 0.000000 3.880175 1.590432 4.650113 6.180482 4.042724 4.574367 2.766183 3.771251 5.322113 3.550909 2.802515 2.813135 0.000000 5.085742 4.399349 2.402769 4.599481 4.220180 2.356205 4.246031 5.929033 6.173034 4.074282 6.003167 5.067142 3.630830 0.000000 6.219174 4.243290 4.740883 6.660812 5.906844 2.347253 4.811846 6.851595 7.329620 2.331558 5.929069 4.227858 3.532327 2.368148 0.000000 5.298984 5.810689 2.388690 1.466441 3.814544 4.475249 5.542678 5.480896 6.551680 7.149588 6.724553 7.205003 4.727741 3.655766 5.577757 0.000000 4.047604 5.172202 1.493668 2.403335 2.424954 4.973112 4.497389 4.559270 5.148565 6.760097 6.072786 6.566625 4.471528 3.394360 5.522517 1.541622 0.000000 5.679648 5.436370 2.421687 2.513173 4.394792 2.930256 5.429513 5.993262 6.992781 6.082373 6.642821 6.598385 4.192967 2.550361 4.248060 1.549490 2.422154 0.000000 5.333643 5.311025 1.452733 3.139367 4.041773 2.835684 4.975138 6.081151 6.433249 5.556423 6.717799 6.277874 4.393871 1.522830 3.760356 2.443307 2.406663 1.553527 0.000000 2.779294 3.945654 2.527827 3.732422 1.486038 5.400525 3.314604 3.059928 4.111800 6.168057 4.620701 5.475532 3.445172 3.696768 5.403819 2.541060 1.534135 3.181845 3.287227 0.000000 6.136794 4.737770 3.713313 5.380558 5.443678 1.258624 5.046993 6.782584 7.308250 3.641611 6.384467 5.148690 3.763122 1.417529 1.411129 4.430165 4.543540 3.012908 2.515206 4.756075 0.000000 4.251868 3.789362 2.677529 5.416697 3.683499 3.604469 3.286822 5.368892 5.138842 3.624613 5.403334 4.313893 3.545268 1.382318 2.728353 4.424045 3.685731 3.657649 2.522352 3.651075 2.448713 0.000000 4.486004 3.293187 4.029279 6.707520 4.431997 4.122400 3.069685 5.559828 5.278389 2.429257 4.975456 3.303982 3.411787 2.412520 2.402074 5.606103 4.892934 4.755116 3.797652 4.540434 2.865267 1.379043 0.000000 5.462080 3.413290 4.924290 7.249469 5.479166 3.650008 3.876307 6.225899 6.417197 1.294521 5.118362 3.099667 3.247043 2.809181 1.402558 6.077285 5.684853 4.977666 4.313863 5.296369 2.506571 2.430911 1.442150 0.000000 5.380927 5.781541 3.352061 2.129398 4.067470 5.022933 5.703883 5.209274 6.731400 7.463564 6.465483 7.275688 4.626115 4.390812 6.037906 1.108944 2.215804 2.208501 3.387620 2.646598 5.012542 5.115863 6.161423 6.514273 0.000000 4.336773 6.007752 2.077883 2.463643 2.632106 5.952216 5.120849 4.896710 5.195247 7.724842 6.764352 7.418438 5.456431 4.327884 6.542450 2.202027 1.100709 3.353979 3.245428 2.183750 5.546005 4.493234 5.723235 6.643613 2.791786 0.000000 5.410461 4.665378 3.046630 3.426581 4.396154 2.770420 4.960347 5.539707 6.840013 5.407003 5.846903 5.820010 3.277091 2.557437 3.733654 2.190100 2.901826 1.103695 2.198540 3.118676 2.736372 3.583713 4.432985 4.438789 2.403708 3.951824 0.000000 6.779321 6.371159 3.278087 2.679415 5.477948 2.777476 6.477011 7.049460 8.087179 6.671327 7.599775 7.443221 5.032414 3.191806 4.618778 2.224029 3.373946 1.100150 2.208292 4.250966 3.301128 4.462113 5.519409 5.574901 2.773174 4.172423 1.780138 0.000000 6.295640 6.316327 2.083190 3.350573 4.952498 2.916990 5.936090 7.136260 7.278752 6.155279 7.777603 7.158573 5.417892 2.134878 4.189233 3.108370 3.206346 2.233818 1.101979 4.297091 2.868284 3.141592 4.391621 4.876150 4.133807 3.829592 3.045318 2.414014 0.000000 2.927121 3.085645 2.807796 4.205372 2.144038 4.708604 2.860128 3.100328 4.415379 5.214313 3.972692 4.600552 2.368403 3.153029 4.503933 2.815108 2.205951 2.934956 3.117530 1.107885 4.005317 3.164668 3.866130 4.409077 2.856754 3.116722 2.526170 4.004317 4.212372 0.000000 3.134592 4.417946 3.471213 3.906839 2.112294 6.168584 3.948576 2.851250 4.453752 6.978201 4.723186 6.047410 3.887120 4.693311 6.276391 2.802987 2.171860 3.742302 4.180118 1.105591 5.637264 4.727533 5.545315 6.201319 2.492677 2.538481 3.615964 4.720986 5.166288 1.803480 0.000000 7.246401 7.786724 3.788130 0.990444 5.670446 5.237112 7.545187 7.405237 8.403847 8.794397 8.708819 9.127076 6.600101 5.043594 6.921189 2.023731 3.279678 2.722003 3.613996 4.503341 5.601234 6.026545 7.279135 7.664775 2.422902 3.441154 3.590719 2.501955 3.700585 4.834898 4.604221 0.000000 3.757112 4.155453 2.195321 5.155027 3.010359 4.441921 3.203514 5.073724 4.465474 4.555010 5.588331 4.849607 4.088429 2.093764 3.817532 4.288492 3.236324 3.878108 2.639895 3.286629 3.396213 1.091839 2.175654 3.442812 5.043082 3.839754 4.002288 4.767213 3.232924 3.129676 4.387854 5.898224 0.000000 7.059087 4.777986 5.647429 7.307926 6.807682 2.545646 5.597728 7.544936 8.214574 2.529793 6.375330 4.604426 3.980458 3.284065 1.025875 6.230319 6.348510 4.827428 4.556970 6.206441 2.072037 3.752321 3.333237 2.086732 6.598057 7.398246 4.218626 5.038672 4.924534 5.246373 6.999488 7.457314 4.840491 0.000000 4.224947 3.301810 4.627007 7.440005 4.492589 5.210725 2.778975 5.445135 4.744388 2.737995 4.817625 3.075494 3.891762 3.398197 3.397547 6.343025 5.430745 5.663069 4.664287 4.921151 3.954064 2.149808 1.089034 2.197524 6.871436 6.147014 5.351762 6.496380 5.262615 4.349855 5.895986 8.091624 2.529858 4.250254 0.000000 2.316171 2.809173 5.994559 7.386280 3.507729 7.786461 2.701763 1.012476 3.376969 6.220149 1.796480 4.141493 3.518200 6.206490 6.777420 6.091925 5.289082 6.422328 6.551447 3.758189 6.894487 5.627680 5.592574 6.079264 5.768321 5.752000 5.817950 7.450700 7.629648 3.523489 3.596632 8.046431 5.497834 7.378658 5.441660 0.000000 4.249058 2.354758 7.396318 9.036597 5.509944 7.884007 3.418229 3.575043 5.145161 5.096789 0.988405 2.715576 3.396971 6.725330 6.349561 7.604464 7.021095 7.437107 7.538731 5.583913 6.960725 6.131965 5.541554 5.503270 7.310117 7.739001 6.575015 8.347443 8.584043 4.883418 5.663303 9.566543 6.405757 6.675569 5.342590 2.614756 0.000000 5.063501 2.351934 6.295720 8.584313 5.754299 5.618215 3.303513 5.532428 5.911456 1.478205 3.649256 1.075535 3.047309 4.647386 3.436041 7.240027 6.689339 6.428176 6.005361 5.796568 4.534081 3.965326 2.788231 2.261174 7.418362 7.598316 5.677711 7.179891 6.780824 4.867807 6.488840 9.068450 4.679656 3.749063 2.711748 5.061552 3.730499 0.000000 C9H14N2O11P2 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 0 374.0506219999999 AuxInfo=1/0/N:23,22,18,20,16,17,24,19,21,15,14,4,10,6,11,12,13,8,9,5,3,7,2,1/E:(15,16)/CRV:1.3,2.3,7.3,9.3,13.1,14.1,17.1,19.1,23.4,24.4/rA:38P4P4OOOO1OOO1O1OOO1NNCCCCCC3C3C3C3HHHHHHHHHHHHHH/rB:;;;s1;;s1s2;s1;s1;;s2;s2;s2;;;s4;s3s16;s16;s3s14s18;s5s17;s6s14s15;s14;s22;s10s15s23;s16;s17;s18;s18;s19;s20;s20;s4;s22;s15;s23;s8;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2543390 0.2052150 0.1358278 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= 16290 NPrTT= 82354 LenC2= 14070 LenP2D= 43154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 1.99D-03 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 273 273 273 273 273 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1968.21473016115 -1968.39325263208 -0.178522470931 -1968.29832775130 0.094924880780 -1967.07174695483 1.226580796475 -1967.07151283087 0.000234123953 -1955.77695686533 11.294555965545 -1967.23899082665 -11.462033961318 -1967.64573804885 -0.406747222203 -1969.17478316699 -1.529045118135 -1969.15144321150 0.023339955487 -1969.19845904868 -0.047015837186 -1969.20581200578 -0.007352957098 -1969.20657501440 -0.000763008617 -1969.20666434592 -0.000089331525 -1969.20666933573 -0.000004989804 -1969.20667061511 -0.000001279381 -1969.20667160489 -0.000000989779 -1969.20667164951 -0.000000044624 -1969.20667166805 -0.000000018533 -1969.20667167074 -0.000000002698 -1969.20667167111 -0.000000000367 -1969.20667167123 -0.000000000117 -1969.20667167111 0.000000000119 -1969.20667167 23 1.961540056934e+03 -1.027488789345e+04 3.527313253423e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830770139. IVT= 265034 IEndB= 265034 NGot= 2818572288 MDV= 1999376570 LenX= 1999376570 LenY= 1999295473 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= 40470 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 2818571620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830516558. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 4.16D+02 8.96D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 2.28D+02 1.75D+00. 114 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 7.03D-01 8.47D-02. 114 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 6.33D-04 1.80D-03. 108 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.43D-07 2.20D-05. 16 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 1.01D-11 4.13D-07. 3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 3.01D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 583 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.202 12.486 199.319 16.326 -11.962 144.201 436.118 46.701 365.553 61.084 -48.087 302.662 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3880.800S 2017-07-21T15:33:51.000+02:00 -76.56322 -76.54882 -18.83830 -18.82515 -18.82184 -18.81066 -18.81011 -18.80766 -18.78983 -18.78822 -18.78253 -18.78203 -18.77376 -14.10174 -14.08933 -10.08001 -10.05586 -10.03249 -9.99745 -9.99440 -9.98824 -9.98324 -9.94457 -9.93981 -6.53047 -6.51652 -4.74712 -4.74697 -4.74610 -4.73329 -4.73278 -4.73222 -1.02704 -1.02318 -1.00286 -0.99444 -0.99189 -0.96193 -0.95801 -0.95540 -0.94354 -0.92688 -0.91319 -0.90635 -0.88624 -0.76419 -0.75358 -0.72832 -0.67096 -0.66208 -0.63689 -0.63011 -0.59248 -0.58051 -0.57122 -0.54426 -0.53806 -0.53167 -0.52351 -0.50937 -0.49909 -0.49065 -0.47682 -0.46665 -0.45304 -0.44255 -0.43811 -0.42471 -0.42266 -0.41855 -0.41602 -0.40608 -0.40010 -0.39506 -0.39087 -0.38482 -0.37555 -0.37488 -0.36159 -0.34957 -0.34410 -0.34035 -0.33284 -0.32414 -0.32020 -0.31858 -0.31839 -0.30468 -0.30136 -0.29091 -0.28544 -0.27874 -0.27506 -0.27359 -0.26709 -0.26270 -0.25994 -0.25670 -0.24983 -0.24169 -0.11292 -0.11125 -0.07340 -0.06329 -0.03733 -0.00681 0.00057 0.01024 0.01487 0.02377 0.03262 0.03364 0.04743 0.05174 0.05413 0.06286 0.07089 0.07640 0.07889 0.09048 0.09365 0.10351 0.10695 0.11647 0.12383 0.12952 0.13248 0.13909 0.14492 0.15514 0.16500 0.17241 0.18820 0.19823 0.20348 0.20909 0.21820 0.22337 0.23086 0.24145 0.24884 0.26002 0.26794 0.27539 0.28290 0.29029 0.30294 0.30541 0.31567 0.33394 0.33620 0.33854 0.34979 0.35512 0.36414 0.36871 0.37121 0.37907 0.38796 0.39223 0.39811 0.40061 0.41549 0.41684 0.42863 0.43301 0.44173 0.44997 0.45379 0.46438 0.47638 0.48295 0.50068 0.50714 0.51381 0.52757 0.55189 0.56220 0.57667 0.59007 0.59497 0.59743 0.60916 0.61622 0.62673 0.63591 0.64470 0.65432 0.66758 0.67570 0.70178 0.70519 0.71919 0.73428 0.74649 0.75150 0.76809 0.77282 0.78162 0.78696 0.79659 0.79885 0.81296 0.82165 0.82577 0.83414 0.84696 0.85875 0.88130 0.88170 0.90678 0.92770 0.93002 0.93980 0.94337 0.95560 0.97065 0.97952 0.98238 0.98714 1.00995 1.01486 1.03104 1.03673 1.05062 1.06040 1.07568 1.07966 1.09678 1.10307 1.13685 1.15599 1.17404 1.19468 1.22495 1.25187 1.28670 1.32834 1.35663 1.38983 1.41011 1.42566 1.47113 1.50427 1.50772 1.54813 1.65973 1.69289 1.71187 1.72137 1.76205 1.77167 4.55657 4.59918 4.61041 4.64290 4.66429 4.69822 6.08089 6.17964 22.28590 22.37319 22.41771 22.46865 22.49279 22.54196 22.60237 22.61614 22.65458 31.42591 31.45353 41.36574 41.37521 41.42115 41.43267 41.45903 41.49390 41.51024 41.51577 41.52766 41.53510 41.54485 166.40720 166.52569 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 P P O O O O O O O O O O O N N C C C C C C C C C H H H H H H H H H H H H H H 1.440794 1.444425 -0.266053 -0.425402 -0.506771 -0.240794 -0.766643 -0.693432 -0.545831 -0.357864 -0.768115 -0.688143 -0.608037 -0.196706 -0.369675 -0.147638 -0.060338 -0.547387 0.008569 -0.327680 0.223473 -0.046896 -0.326749 0.213822 0.231345 0.298992 0.262934 0.284460 0.287628 0.275124 0.255113 0.344451 0.330646 0.369678 0.303508 0.455129 0.431820 0.428242 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 P P O O O O O O O O O O O N N C C C C C C C C C 1.440794 1.444425 -0.266053 -0.080951 -0.506771 -0.240794 -0.766643 -0.238303 -0.545831 -0.357864 -0.336295 -0.259901 -0.608037 -0.196706 0.000003 0.083707 0.238654 0.000008 0.296198 0.202557 0.223473 0.283750 -0.023242 0.213822 0.00000 -1.21120160e+00 7.12690775e-01 -1.77989951e+00 2.24201614e+02 1.24860338e+01 1.99318767e+02 1.63255533e+01 -1.19622637e+01 1.44200838e+02 -11.3834 -8.4831 -0.0008 -0.0007 0.0009 6.4363 38.4949 44.4536 50.5938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3669 44.4155 50.5329 62.3860 84.0299 88.7616 99.2854 112.0501 122.1558 143.7263 160.7994 164.9315 174.7460 193.6913 196.4905 209.9574 222.5433 225.7736 236.5384 257.9869 289.0919 295.9595 301.3188 320.9437 326.8284 334.7535 341.1386 354.0165 377.9647 394.2336 411.8663 421.4049 429.5667 450.9335 522.8574 524.1896 533.8031 540.2309 597.8193 649.7384 666.3459 673.1731 687.0459 691.6213 701.9070 728.4125 745.7676 749.0501 756.7582 775.8027 786.7267 798.3377 814.1067 843.8544 869.6139 921.1191 940.4737 947.5210 965.1849 978.1249 982.7861 1006.7583 1012.6099 1034.0192 1042.0964 1050.3384 1055.1370 1070.8281 1086.6781 1097.1934 1148.2737 1170.7035 1186.4820 1200.3035 1202.9553 1230.3443 1234.8149 1257.3480 1270.0430 1286.3169 1312.4162 1315.4393 1326.4282 1332.4927 1359.4973 1379.2443 1384.2922 1399.3535 1449.1339 1453.7729 1472.1104 1552.6812 1619.0929 1653.5248 2215.1932 2978.1134 2990.3072 3039.6146 3057.3150 3066.0834 3102.0977 3116.0809 3193.8843 3214.8480 3225.2213 3518.7204 3567.1518 3629.9615 8.7800 8.7783 9.2126 11.1774 5.1007 6.9696 6.9840 4.1883 6.0837 3.7942 6.6978 4.1456 3.9684 6.0264 5.4682 7.0340 4.3746 5.6275 8.7069 5.2685 4.2648 1.4377 3.9426 6.5713 6.4316 7.1296 7.6107 5.5220 8.1117 8.9209 5.7345 4.7425 5.8341 2.9050 4.5604 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