Gaussian 09 GINC-KIMIK2031 CBGUSER 000251914 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 258.16479999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,10,9,11,15,7,6,12,8,13,14,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,15.3,18.1,20.1/rA:37OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s3s5;s2s4s8;s13;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3078.inp" -scrdir="/scratch/" chk=000251914.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000251914 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 12 31 14 32 13 14 6 7 13 8 9 21 10 11 22 12 14 23 10 24 25 26 27 12 28 29 30 15 16 17 18 33 19 34 20 35 20 36 37 1.4356 0.9765 1.3814 0.9946 1.2184 1.2056 1.4861 1.4919 1.3992 1.5651 1.5533 1.1138 1.5578 1.5438 1.111 1.5576 1.5109 1.1194 1.5498 1.0993 1.1043 1.1029 1.0997 1.5357 1.1146 1.104 1.1132 1.4964 1.4012 1.3988 1.3972 1.0964 1.3984 1.0894 1.3994 1.0891 1.3991 1.0886 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 14 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 12 12 14 6 6 6 10 10 24 7 7 7 9 9 26 7 7 7 12 12 28 1 1 1 8 8 11 3 3 5 2 2 4 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 32 7 13 13 8 9 21 9 21 21 10 11 22 11 22 22 12 14 23 14 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 8 11 30 11 30 30 5 15 15 4 8 8 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 111.409 112.8072 105.2722 124.3298 129.9482 107.8102 101.8815 111.5898 110.7472 110.6984 113.672 101.1578 108.2297 111.5579 111.422 112.9501 111.0521 110.0409 110.4808 108.2416 110.0388 109.4338 108.5629 105.1495 112.6 109.8949 112.1856 110.6978 106.3783 105.2948 110.3735 111.8989 110.6975 112.1057 106.5441 110.9641 110.0526 111.3169 108.6358 110.2007 105.4983 110.5612 104.543 107.9038 112.8619 109.1344 111.6628 119.4885 125.0752 115.4335 119.5338 108.1915 132.2724 118.3796 120.6713 120.9147 119.358 119.7724 120.8668 119.3344 120.2634 120.3993 120.0596 119.8408 120.0988 120.0919 119.8757 120.0312 120.2394 119.8792 119.8807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 31 31 31 32 32 7 7 7 13 13 13 6 6 6 13 13 13 6 6 7 7 5 5 5 9 9 9 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 11 11 11 22 22 22 5 5 5 10 10 10 22 22 22 6 6 6 14 14 14 23 23 23 6 6 12 12 23 23 6 6 6 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 3 3 5 5 13 13 17 17 13 13 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 36 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 12 12 12 14 14 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 8 11 30 4 8 8 9 21 8 9 21 10 11 22 10 11 22 3 15 3 15 12 14 23 12 14 23 12 14 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 12 28 29 12 28 29 12 28 29 1 11 30 1 11 30 1 11 30 2 4 2 4 2 4 7 26 27 7 26 27 7 26 27 1 8 30 1 8 30 1 8 30 16 17 16 17 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 37 -61.1879 177.0773 58.0925 -2.2416 178.2403 -71.9846 44.6191 166.2541 100.9802 -142.4162 -20.7811 -45.1318 72.0557 -165.4805 142.4496 -100.3628 22.101 13.4736 -167.1036 -175.3924 4.0304 58.813 -62.8957 178.3595 -51.8546 -173.5633 67.6919 -178.8747 59.4166 -59.3283 -25.4832 -147.925 93.6857 88.9691 -33.4727 -151.8619 -145.6683 91.8898 -26.4994 27.2054 -92.2945 149.2381 -87.6229 152.8772 34.4098 146.5614 27.0615 -91.4059 -58.9043 61.37 177.9714 51.4654 171.7397 -71.659 178.3236 -61.402 55.1993 -162.621 -45.9279 78.8452 -40.6496 76.0435 -159.1834 78.5609 -164.7461 -39.973 -112.6113 67.9553 125.6788 -53.7545 5.9379 -173.4955 -1.1697 118.1147 -123.0685 121.5394 -119.1762 -0.3594 -119.8007 -0.5163 118.3005 166.3471 46.1388 -77.2443 45.2348 -74.9735 161.6434 -69.8881 169.9037 46.5206 -95.3219 82.5657 85.292 -96.8204 178.3124 -1.0854 0.4302 -178.9676 -178.3682 1.0079 -0.5346 178.8416 -0.0554 -179.7393 179.3356 -0.3482 0.2649 179.8465 -179.1104 0.4712 -0.2088 -179.8948 179.4742 -0.2118 0.1031 179.7891 -179.4778 0.2082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 222 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10949 LenP2D= 36073. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.53D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00283 0.00380 0.00562 0.01021 0.01140 0.01256 0.01762 0.01896 0.02010 0.02020 0.02097 0.02103 0.02105 0.02107 0.02110 0.02114 0.02144 0.02288 0.02523 0.03090 0.03510 0.03950 0.04153 0.04389 0.04438 0.04635 0.04745 0.04836 0.05103 0.05169 0.05277 0.05415 0.05585 0.05775 0.06208 0.06752 0.06918 0.06962 0.07176 0.07948 0.08551 0.08767 0.09110 0.09863 0.10918 0.14499 0.15123 0.15286 0.15867 0.15995 0.16002 0.16009 0.16030 0.16412 0.17282 0.18331 0.20293 0.21994 0.22159 0.22647 0.23525 0.24454 0.24752 0.25034 0.25297 0.25508 0.25634 0.26326 0.27289 0.27398 0.28512 0.30180 0.31403 0.31591 0.31769 0.31840 0.32242 0.32329 0.32380 0.32572 0.33209 0.33247 0.33369 0.33728 0.33818 0.33965 0.34889 0.34912 0.34940 0.35026 0.37487 0.40230 0.41674 0.41908 0.43863 0.45593 0.45846 0.46209 0.46983 0.48425 0.48740 0.51981 0.80980 1.00447 RFO step: Lambda=-9.21628009D-08. 1 2 0.00066331 0.00000037 0.00000038 0.00000030 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 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 2.77987 1.87390 2.65802 1.88299 2.40920 2.35901 2.78607 2.81250 2.62799 2.97260 2.95534 2.07989 2.96242 2.93420 2.07884 2.95283 2.87398 2.08898 2.96895 2.08688 2.08423 2.08514 2.08695 2.90855 2.08492 2.08819 2.09919 2.84463 2.68102 2.67949 2.66914 2.06951 2.66632 2.06943 2.67265 2.07047 2.67539 2.07044 2.07096 1.90858 1.90081 1.83362 2.12871 2.27248 1.88443 1.78828 1.91429 1.94917 1.93956 1.97989 1.77114 1.89792 1.93312 1.95449 1.96785 1.93247 1.91107 1.92615 1.88905 1.94303 1.91356 1.87998 1.82279 1.96083 1.90173 1.96891 1.93143 1.87785 1.82207 1.91929 1.94676 1.92806 1.96822 1.87968 1.93395 1.92091 1.92453 1.88963 1.90490 1.88898 1.95643 1.86471 1.90439 1.96437 1.86323 1.91028 2.11699 2.11748 2.04858 2.12486 1.92999 2.22828 2.12501 2.06816 2.08692 2.09591 2.08694 2.09903 2.09823 2.07272 2.11214 2.09727 2.09012 2.09572 2.09581 2.09279 2.09454 2.09162 2.09593 2.09552 -1.07247 3.05119 0.98758 -0.03085 3.09994 -1.26638 0.79302 2.90095 2.17349 -2.05029 0.05764 -0.81049 1.25218 -2.90370 1.99857 -2.22194 -0.09464 0.02525 -3.09890 -2.73565 0.42339 1.04891 -1.09578 3.13412 -0.90416 -3.04886 1.18105 -3.13421 1.00428 -1.04900 -0.44390 -2.58356 1.62043 1.56901 -0.57065 -2.64984 -2.50594 1.63759 -0.44161 0.49265 -1.57585 2.62313 -1.52882 2.68587 0.60167 2.56108 0.49258 -1.59162 -1.01939 1.07010 -3.13036 0.92354 3.01303 -1.18742 3.13609 -1.05760 1.02513 -2.91664 -0.81401 1.28219 -0.78199 1.32064 -2.86635 1.29649 -2.88407 -0.78787 -1.91829 1.21170 2.23898 -0.91422 0.14056 -3.01263 -0.03351 2.02900 -2.14983 2.10086 -2.11981 -0.01546 -2.07745 -0.01493 2.08942 2.95932 0.80470 -1.26411 0.85119 -1.30342 2.91095 -1.20133 2.92724 0.85843 -2.35147 0.70525 0.77267 -2.45380 3.07799 -0.00884 0.02216 -3.06467 -3.09530 0.03142 -0.03668 3.09005 0.00670 -3.12208 3.09316 -0.03563 0.02231 -3.12969 -3.10407 0.02711 -0.02122 3.13648 3.10753 -0.01796 0.00673 3.13221 -3.12445 0.00104 -0.00001 0.00000 -0.00011 -0.00001 0.00002 0.00005 0.00000 -0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00000 -0.00005 0.00006 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00004 0.00001 0.00003 0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 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-0.00005 0.00009 -0.00003 -0.00003 -0.00001 0.00004 0.00001 0.00005 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00024 -0.00003 -0.00015 0.00039 0.00016 -0.00002 -0.00007 -0.00007 -0.00006 0.00007 0.00005 0.00008 0.00000 -0.00015 0.00007 -0.00003 0.00005 0.00029 -0.00005 -0.00026 -0.00003 0.00000 -0.00005 0.00000 0.00014 -0.00003 0.00004 -0.00009 0.00000 -0.00001 0.00007 -0.00006 0.00006 -0.00005 0.00008 0.00024 -0.00021 -0.00010 0.00009 -0.00010 0.00005 -0.00007 0.00004 -0.00010 -0.00003 0.00011 -0.00013 0.00005 0.00009 0.00015 0.00008 -0.00023 -0.00003 0.00002 0.00000 -0.00001 -0.00010 0.00010 0.00000 -0.00001 0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00108 0.00121 0.00110 0.00001 0.00040 0.00022 0.00019 0.00023 -0.00048 -0.00050 -0.00047 0.00005 -0.00007 -0.00006 0.00069 0.00057 0.00058 0.00102 0.00060 0.00024 -0.00018 -0.00019 -0.00009 -0.00023 -0.00022 -0.00011 -0.00025 -0.00021 -0.00011 -0.00025 -0.00034 -0.00026 -0.00025 -0.00020 -0.00012 -0.00011 -0.00027 -0.00020 -0.00018 -0.00025 -0.00018 -0.00015 -0.00031 -0.00023 -0.00020 -0.00020 -0.00012 -0.00009 -0.00015 -0.00007 -0.00018 -0.00013 -0.00005 -0.00016 -0.00018 -0.00010 -0.00021 0.00030 0.00018 0.00024 0.00053 0.00041 0.00047 0.00035 0.00023 0.00029 -0.00158 -0.00116 -0.00167 -0.00125 -0.00148 -0.00106 0.00037 0.00032 0.00025 0.00032 0.00027 0.00020 0.00021 0.00016 0.00009 -0.00004 0.00001 0.00003 -0.00032 -0.00027 -0.00025 -0.00019 -0.00014 -0.00012 -0.00051 -0.00065 -0.00010 -0.00024 0.00002 0.00020 0.00016 0.00034 -0.00006 0.00003 -0.00020 -0.00010 -0.00003 -0.00005 -0.00022 -0.00024 0.00011 0.00008 0.00001 -0.00002 -0.00006 -0.00002 -0.00004 0.00000 0.00002 -0.00002 0.00005 0.00002 2.77984 1.87390 2.65768 1.88295 2.40925 2.35909 2.78604 2.81240 2.62799 2.97269 2.95529 2.07985 2.96243 2.93408 2.07882 2.95292 2.87412 2.08896 2.96897 2.08690 2.08425 2.08516 2.08698 2.90853 2.08494 2.08821 2.09917 2.84458 2.68111 2.67947 2.66911 2.06951 2.66636 2.06944 2.67270 2.07048 2.67538 2.07045 2.07097 1.90858 1.90105 1.83359 2.12856 2.27287 1.88459 1.78825 1.91421 1.94910 1.93950 1.97996 1.77118 1.89800 1.93312 1.95433 1.96792 1.93245 1.91112 1.92644 1.88900 1.94276 1.91353 1.87998 1.82274 1.96083 1.90187 1.96888 1.93147 1.87776 1.82206 1.91928 1.94683 1.92800 1.96828 1.87962 1.93403 1.92115 1.92432 1.88953 1.90500 1.88887 1.95648 1.86464 1.90443 1.96427 1.86320 1.91039 2.11686 2.11752 2.04867 2.12501 1.93007 2.22805 2.12498 2.06818 2.08693 2.09590 2.08684 2.09913 2.09823 2.07271 2.11215 2.09727 2.09018 2.09567 2.09580 2.09279 2.09455 2.09164 2.09592 2.09551 -1.07139 3.05241 0.98868 -0.03084 3.10034 -1.26616 0.79321 2.90119 2.17301 -2.05080 0.05718 -0.81045 1.25211 -2.90376 1.99926 -2.22137 -0.09405 0.02627 -3.09830 -2.73540 0.42322 1.04872 -1.09587 3.13389 -0.90438 -3.04897 1.18079 -3.13442 1.00417 -1.04925 -0.44424 -2.58382 1.62018 1.56882 -0.57077 -2.64995 -2.50622 1.63739 -0.44180 0.49239 -1.57603 2.62299 -1.52913 2.68564 0.60147 2.56088 0.49246 -1.59171 -1.01954 1.07003 -3.13054 0.92341 3.01298 -1.18758 3.13591 -1.05770 1.02492 -2.91634 -0.81383 1.28243 -0.78146 1.32104 -2.86588 1.29683 -2.88385 -0.78758 -1.91988 1.21053 2.23731 -0.91547 0.13909 -3.01369 -0.03314 2.02933 -2.14958 2.10118 -2.11954 -0.01526 -2.07724 -0.01477 2.08951 2.95928 0.80471 -1.26408 0.85087 -1.30370 2.91070 -1.20152 2.92710 0.85831 -2.35199 0.70460 0.77257 -2.45403 3.07801 -0.00864 0.02232 -3.06434 -3.09536 0.03146 -0.03688 3.08994 0.00667 -3.12213 3.09294 -0.03587 0.02242 -3.12961 -3.10406 0.02709 -0.02128 3.13646 3.10749 -0.01796 0.00674 3.13220 -3.12440 0.00106 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000111 0.000014 0.003684 0.000663 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.567523e-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 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 13 15 15 16 16 17 17 18 18 19 19 20 12 31 14 32 13 14 6 7 13 8 9 21 10 11 22 12 14 23 10 24 25 26 27 12 28 29 30 15 16 17 18 33 19 34 20 35 20 36 37 1.471 0.9916 1.4066 0.9964 1.2749 1.2483 1.4743 1.4883 1.3907 1.573 1.5639 1.1006 1.5676 1.5527 1.1001 1.5626 1.5208 1.1054 1.5711 1.1043 1.1029 1.1034 1.1044 1.5391 1.1033 1.105 1.1108 1.5053 1.4187 1.4179 1.4124 1.0951 1.411 1.0951 1.4143 1.0956 1.4158 1.0956 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 12 14 6 6 7 5 5 5 8 8 9 5 5 5 10 10 11 6 6 6 12 12 14 6 6 6 10 10 24 7 7 7 9 9 26 7 7 7 12 12 28 1 1 1 8 8 11 3 3 5 2 2 4 13 13 16 15 15 18 15 15 19 16 16 20 17 17 20 18 18 19 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 31 32 7 13 13 8 9 21 9 21 21 10 11 22 11 22 22 12 14 23 14 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 8 11 30 11 30 30 5 15 15 4 8 8 16 17 17 18 33 33 19 34 34 20 35 35 20 36 36 19 37 37 109.3535 108.9085 105.0586 121.9662 130.2037 107.9698 102.4608 109.6805 111.6792 111.1285 113.4392 101.4787 108.743 110.7598 111.9838 112.7497 110.7226 109.4961 110.3601 108.2346 111.3273 109.6389 107.7148 104.4381 112.3471 108.961 112.8103 110.663 107.5929 104.3967 109.9674 111.5411 110.4698 112.7707 107.6977 110.807 110.06 110.2675 108.2678 109.143 108.2304 112.0951 106.8399 109.1134 112.5499 106.7553 109.4508 121.2948 121.3225 117.375 121.7454 110.5805 127.6708 121.754 118.4967 119.572 120.0869 119.5726 120.2657 120.2196 118.7579 121.0169 120.1649 119.7553 120.0757 120.0811 119.908 120.0081 119.8412 120.0879 120.0645 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 31 31 31 32 32 7 7 7 13 13 13 6 6 6 13 13 13 6 6 7 7 5 5 5 9 9 9 21 21 21 5 5 5 8 8 8 21 21 21 5 5 5 11 11 11 22 22 22 5 5 5 10 10 10 22 22 22 6 6 6 14 14 14 23 23 23 6 6 12 12 23 23 6 6 6 24 24 24 25 25 25 7 7 7 28 28 28 29 29 29 3 3 5 5 13 13 17 17 13 13 16 16 15 15 33 33 15 15 34 34 16 16 35 35 17 17 36 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 12 12 12 14 14 6 6 6 6 6 6 7 7 7 7 7 7 13 13 13 13 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 8 11 30 4 8 8 9 21 8 9 21 10 11 22 10 11 22 3 15 3 15 12 14 23 12 14 23 12 14 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 12 28 29 12 28 29 12 28 29 1 11 30 1 11 30 1 11 30 2 4 2 4 2 4 7 26 27 7 26 27 7 26 27 1 8 30 1 8 30 1 8 30 16 17 16 17 18 33 18 33 19 34 19 34 20 35 20 35 20 36 20 36 19 37 19 37 18 37 18 -61.448 174.8205 56.5843 -1.7676 177.6137 -72.5584 45.4366 166.2125 124.5319 -117.4732 3.3027 -46.4379 71.7444 -166.3699 114.5097 -127.3079 -5.4223 1.4467 -177.5537 -156.741 24.2586 60.0983 -62.7838 179.5721 -51.8047 -174.6868 67.669 -179.577 57.5409 -60.1033 -25.4336 -148.027 92.8437 89.8978 -32.6956 -151.8248 -143.5799 93.8267 -25.3026 28.2265 -90.2898 150.2945 -87.595 153.8887 34.473 146.7388 28.2225 -91.1932 -58.4069 61.3121 -179.3562 52.9151 172.6341 -68.0343 179.6849 -60.5962 58.7355 -167.1109 -46.6393 73.4642 -44.8047 75.6669 -164.2295 74.2832 -165.2452 -45.1417 -109.9102 69.4251 128.2838 -52.3809 8.0537 -172.611 -1.9199 116.2534 -123.176 120.3705 -121.4562 -0.8856 -119.029 -0.8557 119.715 169.5565 46.1062 -72.4281 48.7696 -74.6807 166.785 -68.8312 167.7185 49.1842 -134.7295 40.4078 44.2706 -140.5921 176.356 -0.5067 1.2697 -175.5929 -177.3476 1.8004 -2.1015 177.0466 0.3842 -178.8823 177.2249 -2.0415 1.2783 -179.318 -177.8503 1.5535 -1.216 179.7069 178.0481 -1.029 0.3853 179.4627 -179.0178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13230 0.85946 0.94244 0.91465 1.07783 1.16505 1.21842 0.27586 0.38410 0.45965 1.13232 0.85941 0.95150 0.87754 1.19799 1.03981 1.22577 0.41827 0.24862 0.47189 1.13242 0.85925 0.96827 0.85030 1.27415 1.08526 1.05567 0.41608 0.35625 0.22705 1.13243 0.85920 0.97222 0.83288 1.10936 1.24138 1.06835 0.24199 0.37244 0.36441 1.15927 0.83098 0.82227 0.70332 0.95026 1.10716 1.00746 0.09208 0.32907 0.16428 1.17438 0.81404 0.73008 0.60277 0.76052 0.87960 0.93742 0.00111 0.06125 0.20364 1.17439 0.81405 0.73194 0.59030 0.94166 0.84214 0.79454 0.16614 0.01727 0.00961 1.17428 0.81398 0.72426 0.62392 0.91259 0.84984 0.88353 0.15418 0.06962 0.02380 1.17428 0.81418 0.72440 0.63476 0.90920 0.85768 0.89932 0.16006 0.11725 0.18689 1.17429 0.81418 0.72461 0.63399 0.87906 0.89229 0.89284 0.13629 0.16125 0.16584 1.17425 0.81411 0.72381 0.63928 0.85725 0.92674 0.89424 0.07642 0.22393 0.14449 1.17442 0.81408 0.73915 0.57358 0.91604 0.82050 0.81261 0.18199 0.03853 0.05226 1.17444 0.81390 0.79128 0.26438 0.89303 0.77328 0.86148 0.12228 0.14857 0.08827 1.17459 0.81380 0.80950 0.23771 0.81663 0.90757 0.73685 0.06864 0.12037 0.14763 1.17430 0.81385 0.75719 0.40905 0.90140 0.87794 0.85176 -0.08203 -0.03429 0.01652 1.17436 0.81396 0.75398 0.55952 0.93284 0.86623 0.82801 0.14961 0.18062 0.13274 1.17435 0.81402 0.75222 0.53877 0.90115 0.87268 0.85684 0.04442 0.23104 0.21715 1.17438 0.81409 0.75533 0.51288 0.90318 0.86897 0.84936 -0.01704 0.16871 0.20913 1.17438 0.81413 0.75520 0.51176 0.91556 0.86548 0.84088 0.12288 0.13147 0.10218 1.17439 0.81415 0.75593 0.52124 0.91935 0.85562 0.84459 0.12911 0.07529 0.14496 0.50724 0.19773 0.51300 0.22746 0.50654 0.23068 0.51747 0.27087 0.51474 0.23792 0.51624 0.24219 0.51682 0.27080 0.50431 0.22809 0.51315 0.25605 0.51971 0.25206 0.49497 0.16573 0.47187 0.15298 0.50955 0.19139 0.51824 0.23206 0.51905 0.24581 0.51951 0.24906 0.51921 0.24997 -2.7912 2.8876 2.1098 4.5366 -98.0604 -106.5099 -127.5369 2.8850 5.2280 -2.0174 12.6420 4.1925 -16.8345 2.8850 5.2280 -2.0174 -2.6639 -44.4608 6.8752 -21.1504 -2.7463 24.3969 -0.2144 2.0893 -10.3739 -18.9675 -3708.4108 -1296.3490 -1136.8159 104.2506 -28.5364 134.5078 56.4609 48.5780 13.7151 -847.8407 -843.3858 -383.2871 -48.6618 28.8229 3.7247 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 258.16479999999984 AuxInfo=1/0/N:20,18,19,16,17,10,9,11,15,7,6,12,8,13,14,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,15.3,18.1,20.1/rA:37OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s3s5;s2s4s8;s13;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.661307 0.000000 6.141764 4.706353 0.000000 3.260134 2.320439 3.896545 0.000000 4.177274 4.157868 2.324051 2.994017 0.000000 3.869276 3.434865 2.838184 3.184608 1.474327 0.000000 3.800407 5.016596 3.719702 3.691751 1.488312 2.351357 0.000000 2.516904 2.407347 4.014875 2.488329 2.465579 1.573035 2.918986 0.000000 4.405048 4.765210 3.846783 4.609121 2.369480 1.563900 2.480040 2.595721 0.000000 4.392604 5.636811 4.300976 4.864127 2.366682 2.477779 1.567643 3.298288 1.571101 0.000000 2.417595 4.540160 4.739897 3.193220 2.472065 2.914722 1.552714 2.579761 3.264066 2.586659 0.000000 1.471043 3.592003 5.020984 3.077865 2.928515 2.560609 2.545136 1.562569 2.962312 2.979428 1.539141 0.000000 5.380255 4.717290 1.274894 3.416494 1.390671 2.505703 2.611727 3.591656 3.446522 3.481548 3.675055 4.249015 0.000000 2.872000 1.406563 3.959839 1.248336 2.951113 2.540098 3.696910 1.520845 3.931064 4.514349 3.217549 2.546209 3.651651 0.000000 6.071676 5.826682 2.426241 4.063155 2.474888 3.858887 3.093791 4.756455 4.635588 4.216826 4.102839 5.082339 1.505313 4.657704 0.000000 5.680850 5.938237 3.603648 3.813620 3.034319 4.457728 3.229298 4.951200 5.294905 4.651272 3.777122 4.962048 2.554730 4.675002 1.418737 0.000000 7.466957 7.053705 2.960367 5.403126 3.662721 4.947848 4.246888 6.033987 5.543708 5.116496 5.417897 6.416412 2.512605 5.971340 1.417927 2.451308 0.000000 6.813385 7.235480 4.787703 5.027082 4.411653 5.855274 4.425009 6.328501 6.601143 5.798652 4.905688 6.211018 3.843829 5.994428 2.452951 1.412446 2.826737 0.000000 8.356713 8.178299 4.327562 6.320543 4.861637 6.233362 5.206368 7.204758 6.795697 6.168465 6.250506 7.419382 3.815806 7.053140 2.452595 2.828651 1.410957 2.448941 0.000000 8.074332 8.261053 5.083875 6.166736 5.165613 6.617539 5.280988 7.332687 7.254615 6.463955 6.036256 7.333157 4.338001 7.066217 2.834369 2.450070 2.449007 1.414305 1.415756 0.000000 4.708972 3.330561 2.384718 3.476138 2.116126 1.100629 3.318569 2.221256 2.241993 3.396437 3.955559 3.529079 2.586009 2.785720 4.080769 4.885626 5.007753 6.275214 6.369950 6.911743 0.000000 4.602648 5.901358 4.004016 4.276981 2.141469 3.323387 1.100074 3.957159 3.407155 2.236390 2.197700 3.504708 2.777884 4.535870 2.699803 2.677914 3.707349 3.654561 4.454484 4.432699 4.175531 0.000000 2.891406 2.372166 4.700266 3.318707 3.413028 2.187389 3.862526 1.105441 2.878917 3.897630 3.512707 2.196520 4.485472 2.134967 5.758134 6.037669 6.977232 7.423307 8.203339 8.399651 2.538531 4.941156 0.000000 4.233703 4.815945 4.806487 5.046008 3.302895 2.231290 3.257627 2.691780 1.104332 2.243473 3.641070 2.932592 4.464016 4.175548 5.674584 6.229948 6.634873 7.546536 7.877308 8.279273 2.839846 4.248381 2.591230 0.000000 5.487051 5.411300 3.734962 5.356907 2.885965 2.187039 3.227091 3.489953 1.102929 2.215339 4.261407 4.049561 3.601238 4.695825 4.820347 5.719904 5.485545 6.984707 6.787708 7.446448 2.402738 3.973842 3.668995 1.781091 0.000000 5.471367 6.538170 4.399330 5.674687 2.870292 3.202407 2.203723 4.281384 2.213228 1.103411 3.494188 4.066986 3.636264 5.416106 4.191109 4.797744 4.809717 5.810428 5.809234 6.250199 3.928634 2.422158 4.874176 2.981928 2.346222 0.000000 4.228372 6.109815 5.371722 5.415773 3.306821 3.274644 2.224512 3.704110 2.243007 1.104367 2.685989 2.973254 4.510808 5.016211 5.150669 5.386335 6.084202 6.455842 7.037842 7.201757 4.260797 2.807273 4.177428 2.426719 2.974047 1.782700 0.000000 2.544979 4.364700 4.736314 2.585501 2.731885 3.402369 2.191660 2.924480 4.115151 3.537737 1.103293 2.156570 3.655370 3.006917 3.859181 3.235439 5.236981 4.299694 5.948994 5.561874 4.301077 2.543602 3.941811 4.566853 5.057313 4.349413 3.760178 0.000000 2.725548 5.502757 5.731009 4.191368 3.436389 3.870623 2.195609 3.517099 3.882832 2.902164 1.105022 2.169214 4.609161 4.232319 4.853425 4.393460 6.085517 5.322956 6.778390 6.449638 4.949796 2.535860 4.315743 4.124102 4.876384 3.719134 2.608825 1.789170 0.000000 2.113785 4.328010 5.573358 4.139691 3.464528 2.868781 2.887985 2.162496 2.681196 2.725418 2.177526 1.110846 4.849191 3.460145 5.748716 5.756601 6.995266 6.990631 8.034497 8.033851 3.846786 3.866430 2.394817 2.325966 3.763637 3.813608 2.415982 3.068549 2.432452 0.000000 0.991627 3.529201 6.620239 3.753922 4.789099 4.197361 4.548858 2.715956 4.682971 4.926039 3.291388 2.028331 6.000047 3.107893 6.838501 6.549249 8.223604 7.727742 9.186024 8.970110 4.920482 5.440947 2.696654 4.306822 5.730734 6.027989 4.720498 3.495654 3.596434 2.361294 0.000000 4.268802 0.996435 4.990803 2.389431 4.710752 4.204567 5.634245 3.274720 5.628544 6.419741 5.135530 4.358890 5.060489 1.969686 6.027105 6.046306 7.218729 7.253137 8.260294 8.279353 4.023720 6.416644 3.361068 5.764149 6.240185 7.285248 6.935934 4.764832 6.105107 5.194629 4.194148 0.000000 4.705459 5.203269 3.863514 2.973539 2.823538 4.105832 2.910690 4.268157 5.050106 4.458821 3.025932 4.157798 2.770865 3.901247 2.178473 1.095140 3.441011 2.180268 3.922754 3.443314 4.652240 2.607788 5.367587 5.860219 5.659779 4.849056 5.076032 2.286413 3.686330 5.051269 5.587435 5.315354 0.000000 7.967021 7.254209 2.721348 5.891246 3.908931 4.983560 4.662631 6.251396 5.478844 5.258835 5.970789 6.807403 2.687832 6.287609 2.168836 3.435999 1.095096 3.921210 2.186874 3.447898 4.861356 4.272800 7.087606 6.577010 5.208558 4.842211 6.293910 5.923398 6.687387 7.292212 8.645530 7.465278 4.334117 0.000000 6.865724 7.583956 5.713609 5.286738 5.111792 6.511519 4.957538 6.764202 7.276880 6.400398 5.138165 6.475353 4.726160 6.344659 3.444103 2.175205 3.922100 1.095644 3.442647 2.180323 7.013724 4.197822 7.866579 8.147211 7.774030 6.508796 6.927105 4.400149 5.422242 7.297467 7.808534 7.543677 2.508406 5.016264 0.000000 9.417808 9.132642 5.023716 7.353271 5.790537 7.107209 6.155374 8.174359 7.585004 6.981587 7.279855 8.434900 4.687067 8.051975 3.444425 3.924270 2.175500 3.442094 1.095632 2.180895 7.165335 5.392276 9.140051 8.682148 7.454422 6.499437 7.862782 7.025309 7.784564 9.002633 10.235353 9.206660 5.018215 2.521697 4.348641 0.000000 8.969694 9.263949 6.154054 7.117793 6.240021 7.698820 6.266805 8.373647 8.304840 7.440463 6.951204 8.299685 5.433744 8.072292 3.930271 3.442918 3.441749 2.180670 2.181725 1.095903 8.007005 5.359893 9.451024 9.321957 8.497324 7.188421 8.121387 6.437631 7.271478 9.001211 9.889374 9.237155 4.349104 4.355639 2.512844 2.512726 0.000000 0.5878635 0.2329332 0.2267604 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= 229 229 229 229 229 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11935 NPrTT= 61197 LenC2= 10839 LenP2D= 35558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.94D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -935.848747458835 -935.771978606537 0.076768852298 -936.109248812416 -0.337270205879 -936.112115996725 -0.002867184309 -936.227666522339 -0.115550525614 -936.258054084327 -0.030387561988 -936.258504810707 -0.000450726380 -936.258849347432 -0.000344536725 -936.258884010798 -0.000034663366 -936.259006714399 -0.000122703602 -936.259006145141 0.000000569258 -936.259007386873 -0.000001241731 -936.259007491606 -0.000000104734 -936.259007544785 -0.000000053179 -936.259007550792 -0.000000006006 -936.259007550908 -0.000000000116 -936.259007550900 0.000000000008 -936.259007550912 -0.000000000012 -936.259007551 18 9.325926966931e+02 -5.497631266103e+03 1.973653612984e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09814085e+00 1.13608374e+00 8.30066454e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002303383 -0.015304134 0.018228278 -0.026532041 -0.009032791 -0.013272970 -0.004592152 -0.033382707 -0.066281487 0.061903856 -0.017723612 0.022247832 -0.001524818 0.003246122 0.006344187 0.006009534 0.000582655 -0.007037357 0.004607823 -0.000795114 -0.001263183 -0.004094640 0.010584905 -0.001166221 -0.003304587 0.003090462 -0.008628208 0.006034533 0.007260617 0.003766559 0.007279793 -0.003292333 0.003873702 0.002945938 0.006101275 -0.001308130 -0.008125834 0.034178664 0.052028914 -0.047553847 0.013590887 -0.015661607 -0.008974275 0.001118126 -0.004987950 -0.008554170 -0.008777740 0.004626643 0.001636275 0.005218281 -0.004764813 0.001131371 -0.007211179 0.006113880 0.007828470 0.006351926 -0.002187474 0.009892915 -0.001384199 0.006170894 0.003292153 0.001862794 0.008048591 -0.005594844 -0.002589206 -0.002822983 0.008880049 -0.002685538 0.002230969 -0.003896398 -0.001408543 0.000775121 0.000985269 -0.001455860 -0.000132761 0.001073006 -0.000366556 -0.000951680 -0.000891445 -0.000042489 0.003695881 -0.003965611 0.004694012 -0.003312280 -0.002526114 0.002802036 -0.000133699 0.004213681 0.002438182 -0.004764859 -0.012571738 -0.002722585 -0.002050502 0.004241215 0.001588766 0.001781954 0.000613901 0.001283330 -0.000892859 -0.000622605 0.002998143 -0.003068409 0.000436240 -0.003334102 0.003025023 0.003963234 0.002945251 -0.000637236 0.004052479 -0.000427743 0.002368238 0.066281487 0.013511655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -936.275761989134 -936.275797418660 -0.000035429526 -936.275797377439 0.000000041221 -936.275797583903 -0.000000206464 -936.275797615602 -0.000000031700 -936.275797628793 -0.000000013190 -936.275797629342 -0.000000000549 -936.275797629411 -0.000000000069 -936.275797629382 0.000000000029 -936.275797629 9 9.317938097906e+02 -5.432197321412e+03 1.941322697441e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=384675780. IVT= 185700 IEndB= 185700 NGot= 939524096 MDV= 561337137 LenX= 561337137 LenY= 561281940 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= 27495 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 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 -18.812346 -18.771267 -18.768392 -18.724746 -14.026780 -10.039168 -9.994956 -9.970993 -9.953492 -9.951394 -9.934310 -9.917386 -9.913906 -9.911631 -9.910858 -9.909229 -9.908894 -9.908769 -9.907763 -9.902616 -1.017323 -0.942780 -0.938953 -0.936475 -0.873552 -0.779739 -0.748399 -0.720806 -0.705958 -0.685050 -0.676774 -0.633450 -0.609674 -0.573095 -0.559845 -0.548620 -0.539352 -0.527852 -0.495488 -0.484235 -0.479427 -0.438005 -0.435981 -0.432678 -0.414677 -0.410965 -0.407726 -0.403956 -0.396011 -0.386555 -0.382092 -0.375265 -0.372431 -0.360619 -0.349110 -0.341788 -0.337858 -0.335510 -0.325815 -0.316543 -0.312341 -0.309324 -0.303808 -0.299776 -0.292195 -0.284179 -0.275956 -0.237160 -0.230347 -0.230029 -0.228678 -0.204224 -0.193965 -0.062356 -0.055650 -0.039642 0.002510 0.029508 0.038199 0.057433 0.077367 0.082753 0.086538 0.095307 0.100910 0.105354 0.113393 0.121625 0.124867 0.131232 0.134687 0.139138 0.141011 0.145686 0.147026 0.150509 0.157395 0.167299 0.175958 0.184914 0.194780 0.197660 0.201691 0.212477 0.216323 0.222106 0.228546 0.238023 0.251191 0.257166 0.265838 0.269990 0.272581 0.278272 0.283801 0.290750 0.295706 0.302750 0.318436 0.321633 0.333994 0.341562 0.345119 0.350185 0.355212 0.364514 0.371064 0.374966 0.382287 0.391509 0.393831 0.399412 0.405974 0.408165 0.420567 0.424370 0.430274 0.434737 0.437993 0.445617 0.452975 0.457040 0.470416 0.475513 0.476304 0.488828 0.497219 0.506033 0.516122 0.519365 0.540613 0.553570 0.557699 0.582312 0.600286 0.615514 0.628147 0.629502 0.635557 0.655422 0.673784 0.675272 0.695870 0.709153 0.718107 0.740532 0.754206 0.779254 0.790723 0.803770 0.836203 0.842668 0.860902 0.867418 0.892356 0.895246 0.908825 0.913698 0.924571 0.929424 0.937975 0.954407 0.963542 0.991722 1.004132 1.015856 1.020561 1.037814 1.046085 1.062687 1.079511 1.098878 1.103319 1.116834 1.136442 1.147056 1.162322 1.173456 1.190843 1.214688 1.235655 1.257873 1.287275 1.293868 1.353587 1.392003 1.441564 1.495344 1.527033 1.570112 1.632742 1.719330 1.744390 1.788931 22.297324 22.388006 22.500660 22.507827 22.556435 22.576347 22.585642 22.594316 22.598905 22.657801 22.667123 22.670924 22.683419 22.687427 22.779882 31.529157 41.459088 41.530522 41.550543 41.586835 29.116059 29.117845 29.116531 29.117604 22.044885 15.956926 15.956652 15.960263 15.958119 15.958898 15.955339 15.953627 15.957508 15.957425 15.956172 15.955311 15.955821 15.954595 15.954737 15.955584 2.507274 2.452223 2.454234 2.804311 1.970053 1.513494 1.673965 1.510415 1.523343 1.622714 1.616375 1.613341 1.680402 1.588857 1.598292 1.467674 1.451882 1.580962 1.319751 1.418015 1.146962 1.451074 1.533400 1.409801 1.396376 1.291613 1.889822 1.391792 1.440264 1.456313 1.569107 1.209225 1.278073 1.516632 1.878751 1.846909 1.718806 1.313207 1.415064 1.382840 1.452337 1.489904 1.624162 1.438244 1.378810 1.882416 2.369348 2.343164 1.564827 1.964356 1.194107 2.122768 2.308954 1.724832 2.262952 1.394453 1.940228 1.544627 1.569240 1.292470 1.243027 1.323322 1.390144 1.446085 1.493989 1.540667 1.589011 1.382827 1.924315 1.220104 1.481581 1.282145 1.480124 1.853815 1.488276 1.687708 1.455499 1.487265 1.483497 1.363159 1.437356 1.540047 1.680116 1.599343 1.560705 1.298124 1.569571 1.471071 1.395397 1.375319 1.880864 1.455974 1.683464 1.768082 1.425712 1.495186 1.267535 1.661298 1.714681 1.779243 1.594859 1.480160 1.655966 1.895526 1.847325 1.858103 1.951546 1.635924 1.794675 2.003274 2.046058 1.995606 2.187800 2.138754 1.974105 2.450287 2.336415 2.275726 2.242219 2.129618 2.226134 2.255055 2.164471 2.047105 2.362710 2.024109 1.956653 2.104130 2.348105 1.925178 2.646755 2.226012 2.328643 2.008533 2.251477 2.393418 2.611647 2.775627 1.891974 2.042896 2.368630 2.264619 2.436368 2.273222 2.593057 2.556035 2.206946 2.546228 2.571267 2.657904 2.544592 2.784055 2.953072 2.793029 2.915557 2.715202 2.869849 2.919368 2.732971 2.822815 2.923018 2.760321 2.833532 2.903736 2.964023 2.848872 2.940491 2.960265 2.928175 2.907328 2.946329 2.886981 2.766786 2.792719 2.739545 2.865507 2.776761 2.849371 2.689941 2.822736 2.860358 2.756908 2.769316 3.004215 2.897726 3.064926 2.996864 3.068422 3.816730 3.241682 4.867094 5.066013 5.084495 5.201235 57.409847 57.410226 57.411728 57.409414 57.406278 57.410772 57.409697 57.403445 57.393828 57.390983 57.387252 57.371081 57.388588 57.398495 57.381797 80.074025 105.852908 105.844841 105.843431 105.841436 9.317938097906D+02 PT6084.100S Thu Feb 8 11:14:22 2018 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.429766 -0.423102 -0.224686 -0.194661 -0.166146 -0.164822 -0.082029 -0.229992 -0.478019 -0.474638 -0.474537 -0.123153 0.069084 0.166708 0.314320 -0.391872 -0.402659 -0.239000 -0.233928 -0.234626 0.295024 0.259532 0.262785 0.211660 0.247339 0.241579 0.212372 0.267603 0.230801 0.228223 0.339302 0.375156 0.299062 0.249706 0.235136 0.231423 0.230819 0.00000 -10.03917 -9.99496 -9.97099 -9.95349 -9.95139 -9.93431 -9.91739 -9.91391 -9.91163 -9.91086 -9.90923 -9.90889 -9.90877 -9.90776 -9.90262 -1.01732 -0.94278 -0.93895 -0.93647 -0.87355 -0.77974 -0.74840 -0.72081 -0.70596 -0.68505 -0.67677 -0.63345 -0.60967 -0.57310 -0.55985 -0.54862 -0.53935 -0.52785 -0.49549 -0.48424 -0.47943 -0.43800 -0.43598 -0.43268 -0.41468 -0.41096 -0.40773 -0.40396 -0.39601 -0.38656 -0.38209 -0.37527 -0.37243 -0.36062 -0.34911 -0.34179 -0.33786 -0.33551 -0.32581 -0.31654 -0.31234 -0.30932 -0.30381 -0.29978 -0.29219 -0.28418 -0.27596 -0.23716 -0.23035 -0.23003 -0.22868 -0.20422 -0.19397 -0.06236 -0.05565 -0.03964 0.00251 0.02951 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13237 0.85940 0.94652 0.92689 1.03326 1.19152 1.20731 0.24897 0.42451 0.46370 1.13239 0.85934 0.95592 0.89015 1.19194 1.04682 1.20079 0.43286 0.26191 0.44780 1.13252 0.85919 0.97062 0.87243 1.29451 1.05798 1.02271 0.44844 0.38972 0.22733 1.13254 0.85912 0.97788 0.85105 1.06231 1.23796 1.07510 0.27289 0.38141 0.36946 1.15923 0.83099 0.81964 0.71693 0.95535 1.13747 0.98121 0.06911 0.38021 0.09717 1.17437 0.81401 0.73058 0.61282 0.76766 0.87077 0.94587 -0.00665 0.07133 0.20534 1.17439 0.81405 0.73283 0.60490 0.94481 0.84048 0.79347 0.17695 0.01244 0.01708 1.17429 0.81398 0.72432 0.63183 0.91251 0.84407 0.88517 0.14506 0.06821 0.03074 1.17431 0.81419 0.72368 0.64321 0.91010 0.85482 0.88812 0.18282 0.11970 0.17105 1.17432 0.81418 0.72361 0.64722 0.88803 0.88308 0.87965 0.15815 0.14678 0.15496 1.17426 0.81413 0.72495 0.63617 0.85448 0.93083 0.89182 0.07066 0.23023 0.14275 1.17445 0.81406 0.73690 0.58669 0.88346 0.83398 0.81680 0.15483 0.06060 0.05604 1.17451 0.81399 0.78948 0.26811 0.88444 0.75217 0.85962 0.09825 0.17365 0.05328 1.17469 0.81383 0.80890 0.26653 0.78848 0.89386 0.73353 0.08295 0.12387 0.14030 1.17435 0.81391 0.75446 0.44955 0.90317 0.81826 0.88475 -0.08384 0.10645 -0.08708 1.17439 0.81397 0.75392 0.55805 0.94331 0.80001 0.86750 0.11939 0.18900 0.11605 1.17440 0.81401 0.75448 0.56266 0.91008 0.79150 0.90360 0.03737 0.23808 0.19661 1.17441 0.81413 0.75469 0.52490 0.91098 0.80302 0.89170 -0.03834 0.21867 0.18985 1.17441 0.81415 0.75524 0.52613 0.93126 0.79479 0.87902 0.10902 0.19041 0.05099 1.17443 0.81416 0.75726 0.53050 0.93270 0.78827 0.87652 0.11264 0.17493 0.06761 0.51020 0.17896 0.51728 0.20493 0.51248 0.22787 0.51505 0.27049 0.51441 0.23416 0.51533 0.24494 0.51450 0.27072 0.50803 0.23330 0.51252 0.26043 0.52042 0.25697 0.48898 0.17304 0.47245 0.14974 0.51418 0.22149 0.51267 0.22445 0.51573 0.25335 0.51577 0.25509 0.51577 0.25444 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.434455 -0.419916 -0.275453 -0.219717 -0.147302 -0.186112 -0.111398 -0.230191 -0.482002 -0.469957 -0.470260 -0.117803 0.132490 0.173059 0.266009 -0.335590 -0.382790 -0.244015 -0.225429 -0.229035 0.310835 0.277790 0.259642 0.214468 0.251434 0.239734 0.214778 0.258671 0.227055 0.222606 0.337974 0.377813 0.264334 0.262884 0.230925 0.229132 0.229793 0.00000 -8.57207188e-01 1.11379087e+00 8.03922734e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1788 2.8310 2.0434 4.1155 -95.7425 -110.7015 -126.8485 -0.3290 6.0414 1.5678 15.3550 0.3960 -15.7510 -0.3290 6.0414 1.5678 13.7555 -44.6988 11.6709 -26.2387 -7.4533 8.2026 13.8472 -4.6752 -17.7282 -23.4703 -4018.7290 -1170.5165 -1235.1849 -14.7539 6.7356 53.3825 74.6506 156.0355 19.8642 -961.9747 -964.9344 -371.6258 -45.9237 64.9985 -31.4184 0 -936.2757976 8.595E-9 2.986E-5 11.4160814,0.2943993,-11.7104807,-0.2445668,4.491663,1.1656191 C01 [X(C15H17N1O4)] -0.8572072 1.1137909 0.8039227 @ 0.000014508 0.000022460 0.000022783 0.000090812 0.000044028 0.000071804 -0.000021306 0.000023378 -0.000020047 0.000047723 0.000008716 0.000023538 0.000045249 0.000080265 0.000035454 0.000018869 0.000022469 -0.000003142 -0.000027727 -0.000030327 -0.000001019 -0.000008954 0.000047417 -0.000003735 0.000025052 -0.000019030 -0.000006413 -0.000020720 -0.000017080 0.000014532 0.000026494 0.000014689 -0.000052234 -0.000023250 -0.000018907 0.000022958 0.000010823 -0.000062838 -0.000002485 -0.000159455 -0.000107073 -0.000074446 -0.000021446 0.000028928 -0.000018673 0.000018251 -0.000013391 0.000039430 -0.000006434 -0.000023878 -0.000018210 -0.000024143 -0.000009731 -0.000010150 0.000011553 -0.000001122 0.000002143 0.000010086 -0.000000538 -0.000018250 -0.000003899 -0.000004796 0.000015686 -0.000005820 -0.000001700 -0.000001318 0.000008119 0.000006510 0.000003738 -0.000002821 0.000006665 0.000000960 -0.000008134 0.000013771 -0.000000256 0.000005660 0.000002727 0.000000655 0.000003789 0.000009621 0.000011396 -0.000013605 -0.000009310 0.000014256 0.000020375 0.000010459 0.000004840 0.000005256 0.000000370 0.000000506 0.000006111 -0.000001989 -0.000005723 -0.000024738 0.000014362 -0.000004033 -0.000002050 -0.000009662 -0.000015690 -0.000006894 -0.000004805 -0.000008895 0.000006571 -0.000004721 -0.000001842 0.000001513 -0.000006614 -0.000010858 0.000004580 -0.000009323 -0.000007259 258.16479999999984 AuxInfo=1/0/N:20,18,19,16,17,10,9,11,15,7,6,12,8,13,14,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,15.3,18.1,20.1/rA:37OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s3s5;s2s4s8;s13;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000251914 EM64L-G09RevD.01 8-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H17NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 258.16479999999984 0 1 AuxInfo=1/0/N:20,18,19,16,17,10,9,11,15,7,6,12,8,13,14,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,15.3,18.1,20.1/rA:37OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s3s5;s2s4s8;s13;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3960.inp" -scrdir="/scratch/" chk=000251914-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000251914 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000467 0.000093 0.053009 0.011901 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.661714e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1622.8050360484 234 548 234 73 73 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 37 37 37 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 0 258.16479999999984 AuxInfo=1/0/N:20,18,19,16,17,10,9,11,15,7,6,12,8,13,14,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,15.3,18.1,20.1/rA:37OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s3s5;s2s4s8;s13;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.661307 0.000000 6.141764 4.706353 0.000000 3.260134 2.320438 3.896545 0.000000 4.177275 4.157868 2.324051 2.994017 0.000000 3.869276 3.434864 2.838184 3.184607 1.474327 0.000000 3.800407 5.016595 3.719703 3.691750 1.488312 2.351357 0.000000 2.516904 2.407346 4.014875 2.488328 2.465580 1.573034 2.918986 0.000000 4.405048 4.765210 3.846784 4.609121 2.369480 1.563901 2.480041 2.595722 0.000000 4.392604 5.636810 4.300976 4.864126 2.366682 2.477779 1.567643 3.298287 1.571100 0.000000 2.417594 4.540159 4.739897 3.193220 2.472066 2.914722 1.552714 2.579761 3.264066 2.586659 0.000000 1.471043 3.592003 5.020984 3.077864 2.928515 2.560609 2.545136 1.562569 2.962312 2.979427 1.539141 0.000000 5.380255 4.717290 1.274894 3.416494 1.390671 2.505703 2.611727 3.591656 3.446522 3.481547 3.675055 4.249016 0.000000 2.872000 1.406562 3.959839 1.248335 2.951114 2.540097 3.696910 1.520845 3.931064 4.514348 3.217549 2.546209 3.651651 0.000000 6.071676 5.826681 2.426241 4.063155 2.474888 3.858887 3.093791 4.756456 4.635589 4.216826 4.102840 5.082339 1.505313 4.657704 0.000000 5.680849 5.938236 3.603647 3.813619 3.034318 4.457728 3.229298 4.951200 5.294905 4.651272 3.777122 4.962048 2.554730 4.675001 1.418737 0.000000 7.466957 7.053705 2.960368 5.403126 3.662720 4.947848 4.246888 6.033987 5.543708 5.116496 5.417898 6.416412 2.512605 5.971340 1.417927 2.451308 0.000000 6.813384 7.235479 4.787703 5.027082 4.411652 5.855273 4.425008 6.328501 6.601143 5.798651 4.905687 6.211017 3.843829 5.994428 2.452951 1.412446 2.826737 0.000000 8.356713 8.178299 4.327563 6.320543 4.861637 6.233362 5.206368 7.204758 6.795698 6.168466 6.250507 7.419382 3.815807 7.053141 2.452595 2.828652 1.410958 2.448942 0.000000 8.074332 8.261053 5.083876 6.166737 5.165613 6.617539 5.280988 7.332688 7.254616 6.463956 6.036257 7.333158 4.338001 7.066218 2.834369 2.450071 2.449007 1.414306 1.415756 0.000000 4.708973 3.330560 2.384718 3.476138 2.116126 1.100630 3.318570 2.221256 2.241994 3.396437 3.955560 3.529079 2.586008 2.785720 4.080769 4.885626 5.007753 6.275213 6.369950 6.911743 0.000000 4.602648 5.901357 4.004017 4.276981 2.141469 3.323387 1.100074 3.957159 3.407154 2.236389 2.197700 3.504707 2.777885 4.535870 2.699803 2.677915 3.707350 3.654561 4.454485 4.432700 4.175531 0.000000 2.891407 2.372166 4.700266 3.318707 3.413028 2.187388 3.862526 1.105442 2.878917 3.897629 3.512708 2.196521 4.485472 2.134967 5.758134 6.037669 6.977232 7.423306 8.203339 8.399652 2.538531 4.941156 0.000000 4.233703 4.815945 4.806487 5.046008 3.302895 2.231290 3.257628 2.691780 1.104332 2.243473 3.641071 2.932592 4.464016 4.175548 5.674584 6.229948 6.634874 7.546536 7.877308 8.279273 2.839847 4.248380 2.591230 0.000000 5.487051 5.411300 3.734963 5.356907 2.885965 2.187040 3.227091 3.489953 1.102929 2.215339 4.261408 4.049562 3.601238 4.695825 4.820347 5.719904 5.485545 6.984707 6.787708 7.446449 2.402739 3.973842 3.668995 1.781092 0.000000 5.471367 6.538170 4.399330 5.674687 2.870292 3.202407 2.203723 4.281384 2.213228 1.103411 3.494188 4.066987 3.636264 5.416106 4.191109 4.797744 4.809716 5.810427 5.809234 6.250199 3.928635 2.422157 4.874177 2.981929 2.346222 0.000000 4.228371 6.109815 5.371722 5.415773 3.306821 3.274645 2.224512 3.704111 2.243007 1.104368 2.685989 2.973254 4.510809 5.016211 5.150669 5.386336 6.084202 6.455841 7.037842 7.201757 4.260798 2.807273 4.177429 2.426719 2.974047 1.782700 0.000000 2.544979 4.364699 4.736314 2.585501 2.731885 3.402368 2.191659 2.924480 4.115151 3.537737 1.103293 2.156570 3.655370 3.006917 3.859182 3.235439 5.236981 4.299694 5.948994 5.561875 4.301077 2.543602 3.941811 4.566853 5.057313 4.349413 3.760178 0.000000 2.725548 5.502756 5.731009 4.191367 3.436389 3.870622 2.195608 3.517099 3.882832 2.902164 1.105021 2.169214 4.609161 4.232319 4.853425 4.393459 6.085517 5.322956 6.778390 6.449638 4.949796 2.535860 4.315743 4.124102 4.876384 3.719134 2.608825 1.789169 0.000000 2.113785 4.328010 5.573358 4.139691 3.464528 2.868780 2.887985 2.162496 2.681196 2.725417 2.177526 1.110846 4.849190 3.460145 5.748717 5.756601 6.995266 6.990630 8.034497 8.033852 3.846786 3.866429 2.394817 2.325966 3.763636 3.813608 2.415982 3.068549 2.432452 0.000000 0.991627 3.529201 6.620239 3.753922 4.789099 4.197361 4.548858 2.715956 4.682971 4.926038 3.291388 2.028331 6.000047 3.107893 6.838502 6.549249 8.223604 7.727741 9.186025 8.970111 4.920482 5.440947 2.696654 4.306822 5.730734 6.027990 4.720498 3.495654 3.596434 2.361294 0.000000 4.268803 0.996435 4.990802 2.389430 4.710752 4.204566 5.634244 3.274720 5.628545 6.419741 5.135530 4.358890 5.060489 1.969686 6.027105 6.046305 7.218729 7.253136 8.260294 8.279353 4.023719 6.416644 3.361069 5.764149 6.240186 7.285248 6.935934 4.764832 6.105106 5.194629 4.194149 0.000000 4.705460 5.203269 3.863514 2.973539 2.823539 4.105833 2.910690 4.268157 5.050107 4.458822 3.025933 4.157798 2.770866 3.901248 2.178474 1.095139 3.441011 2.180267 3.922754 3.443315 4.652241 2.607789 5.367588 5.860220 5.659780 4.849056 5.076033 2.286414 3.686330 5.051269 5.587435 5.315354 0.000000 7.967021 7.254208 2.721348 5.891246 3.908931 4.983560 4.662630 6.251396 5.478844 5.258835 5.970789 6.807403 2.687832 6.287608 2.168836 3.435999 1.095095 3.921209 2.186875 3.447898 4.861356 4.272799 7.087605 6.577010 5.208557 4.842210 6.293910 5.923398 6.687386 7.292212 8.645529 7.465278 4.334117 0.000000 6.865724 7.583955 5.713609 5.286738 5.111792 6.511518 4.957537 6.764201 7.276880 6.400397 5.138165 6.475352 4.726160 6.344659 3.444103 2.175205 3.922100 1.095644 3.442647 2.180324 7.013724 4.197822 7.866579 8.147211 7.774030 6.508795 6.927104 4.400149 5.422241 7.297466 7.808534 7.543676 2.508405 5.016263 0.000000 9.417808 9.132641 5.023716 7.353270 5.790536 7.107209 6.155374 8.174359 7.585004 6.981586 7.279855 8.434900 4.687066 8.051974 3.444424 3.924270 2.175500 3.442094 1.095631 2.180894 7.165334 5.392276 9.140051 8.682148 7.454421 6.499437 7.862782 7.025309 7.784563 9.002633 10.235353 9.206660 5.018214 2.521697 4.348640 0.000000 8.969694 9.263948 6.154054 7.117794 6.240021 7.698820 6.266805 8.373647 8.304840 7.440463 6.951204 8.299685 5.433744 8.072292 3.930271 3.442918 3.441749 2.180670 2.181725 1.095903 8.007005 5.359893 9.451024 9.321957 8.497324 7.188421 8.121387 6.437631 7.271478 9.001211 9.889375 9.237155 4.349103 4.355639 2.512844 2.512726 0.000000 C15H17NO4 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 0 258.16479999999984 AuxInfo=1/0/N:20,18,19,16,17,10,9,11,15,7,6,12,8,13,14,5,1,3,2,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,9.3,14.3,15.3,18.1,20.1/rA:37OOO1O1NCCCCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s6;s7s9;s7;s1s8s11;s3s5;s2s4s8;s13;s15;s15;s16;s17;s18s19;s6;s7;s8;s9;s9;s10;s10;s11;s11;s12;s1;s2;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5878636 0.2329332 0.2267604 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= 11935 NPrTT= 61197 LenC2= 10839 LenP2D= 35558. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 9.94D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -935.869461475550 -935.704818347711 0.164643127840 -936.109308311761 -0.404489964051 -936.047853939349 0.061454372413 -936.226268421917 -0.178414482568 -936.274380158660 -0.048111736744 -936.274995644880 -0.000615486220 -936.275919508208 -0.000923863327 -936.275990410531 -0.000070902323 -936.275992580148 -0.000002169616 -936.275741024606 0.000251555542 -936.275741511109 -0.000000486503 -936.275741539617 -0.000000028508 -936.275741892315 -0.000000352698 -936.275741912559 -0.000000020244 -936.275741914574 -0.000000002015 -936.275741914857 -0.000000000283 -936.275741914894 -0.000000000037 -936.275741914923 -0.000000000029 -936.275741915 19 9.317941403891e+02 -5.432197617189e+03 1.941322698837e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=384676168. IVT= 186088 IEndB= 186088 NGot= 939524096 MDV= 561336749 LenX= 561336749 LenY= 561281552 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= 27495 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523488 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=384501002. 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= 27495 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.18D-14 1.00D-09 XBig12= 3.30D+02 7.55D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.18D-14 1.00D-09 XBig12= 1.20D+02 3.27D+00. 111 vectors produced by pass 2 Test12= 1.18D-14 1.00D-09 XBig12= 2.78D-01 5.12D-02. 111 vectors produced by pass 3 Test12= 1.18D-14 1.00D-09 XBig12= 1.58D-04 8.82D-04. 77 vectors produced by pass 4 Test12= 1.18D-14 1.00D-09 XBig12= 1.78D-08 1.20D-05. 8 vectors produced by pass 5 Test12= 1.18D-14 1.00D-09 XBig12= 1.68D-12 9.15D-08. 3 vectors produced by pass 6 Test12= 1.18D-14 1.00D-09 XBig12= 8.34D-16 1.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 532 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 173.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 220.569 4.717 143.010 6.867 13.057 155.936 368.393 10.225 239.702 16.595 45.905 324.480 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3542.400S Thu Feb 8 11:29:17 2018 -18.81235 -18.77127 -18.76840 -18.72474 -14.02678 -10.03918 -9.99495 -9.97100 -9.95349 -9.95139 -9.93432 -9.91738 -9.91389 -9.91161 -9.91085 -9.90923 -9.90888 -9.90876 -9.90775 -9.90262 -1.01733 -0.94278 -0.93895 -0.93648 -0.87356 -0.77973 -0.74840 -0.72081 -0.70596 -0.68505 -0.67677 -0.63345 -0.60968 -0.57310 -0.55984 -0.54862 -0.53936 -0.52785 -0.49549 -0.48423 -0.47943 -0.43801 -0.43598 -0.43268 -0.41469 -0.41096 -0.40773 -0.40395 -0.39601 -0.38656 -0.38209 -0.37526 -0.37244 -0.36062 -0.34911 -0.34179 -0.33786 -0.33551 -0.32582 -0.31654 -0.31234 -0.30932 -0.30381 -0.29977 -0.29220 -0.28419 -0.27596 -0.23716 -0.23035 -0.23003 -0.22867 -0.20423 -0.19396 -0.06235 -0.05566 -0.03964 0.00251 0.02951 0.03820 0.05745 0.07737 0.08277 0.08655 0.09531 0.10092 0.10536 0.11340 0.12163 0.12487 0.13124 0.13469 0.13914 0.14101 0.14568 0.14703 0.15051 0.15740 0.16730 0.17595 0.18492 0.19478 0.19766 0.20169 0.21248 0.21633 0.22211 0.22855 0.23802 0.25120 0.25717 0.26583 0.26999 0.27257 0.27828 0.28383 0.29076 0.29571 0.30277 0.31843 0.32163 0.33402 0.34155 0.34513 0.35018 0.35520 0.36450 0.37107 0.37496 0.38228 0.39151 0.39388 0.39946 0.40599 0.40818 0.42056 0.42438 0.43029 0.43474 0.43800 0.44563 0.45297 0.45704 0.47042 0.47554 0.47631 0.48883 0.49724 0.50604 0.51613 0.51937 0.54062 0.55354 0.55772 0.58234 0.60034 0.61550 0.62817 0.62949 0.63555 0.65542 0.67383 0.67530 0.69589 0.70917 0.71811 0.74055 0.75422 0.77925 0.79069 0.80377 0.83621 0.84267 0.86087 0.86742 0.89235 0.89524 0.90884 0.91370 0.92457 0.92943 0.93799 0.95442 0.96354 0.99172 1.00413 1.01587 1.02056 1.03780 1.04611 1.06271 1.07952 1.09888 1.10331 1.11684 1.13645 1.14706 1.16232 1.17342 1.19084 1.21470 1.23566 1.25787 1.28727 1.29387 1.35360 1.39200 1.44156 1.49535 1.52702 1.57011 1.63274 1.71933 1.74438 1.78892 22.29733 22.38800 22.50066 22.50783 22.55644 22.57635 22.58564 22.59432 22.59891 22.65781 22.66712 22.67092 22.68343 22.68743 22.77989 31.52915 41.45908 41.53052 41.55054 41.58684 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 O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.434415 -0.419899 -0.275480 -0.219727 -0.147655 -0.185558 -0.111186 -0.230394 -0.482259 -0.469792 -0.470087 -0.117912 0.132533 0.173089 0.266156 -0.335598 -0.382831 -0.244110 -0.225428 -0.229041 0.310792 0.277796 0.259677 0.214458 0.251432 0.239641 0.214705 0.258586 0.227034 0.222564 0.337980 0.377816 0.264301 0.262921 0.230953 0.229143 0.229796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N C C C C C C C C C C C C C C C -0.096435 -0.042084 -0.275480 -0.219727 -0.147655 0.125234 0.166610 0.029283 -0.016369 -0.015446 0.015533 0.104652 0.132533 0.173089 0.266156 -0.071297 -0.119910 -0.013157 0.003716 0.000755 0.00000 8.42307479e-01 1.08484863e+00 -8.57482265e-01 2.20568618e+02 4.71685902e+00 1.43010374e+02 6.86692717e+00 1.30569012e+01 1.55935815e+02 -12.1018 -7.2461 -5.9364 -0.0008 -0.0005 0.0003 31.9236 33.8857 44.7452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 31.8429 33.7497 44.6573 55.4222 81.0676 102.9438 151.9510 164.2867 186.3226 202.4492 212.5777 244.3532 269.4991 308.8388 325.2920 342.9420 358.9225 381.7785 405.1189 422.0608 459.5062 499.6818 522.2045 561.7645 586.8874 614.1000 628.7553 663.0631 675.9584 695.1070 707.0676 713.5132 745.0381 761.3095 787.9184 802.1948 847.7164 852.6259 861.1675 879.9984 898.3127 930.5220 937.4057 968.5475 982.9687 987.8873 990.2611 999.7492 1001.7385 1012.3502 1023.4842 1028.2868 1047.9310 1066.3396 1081.7653 1112.8092 1117.6777 1144.8867 1159.5907 1172.6173 1182.7618 1189.2927 1212.4887 1215.8931 1224.4874 1235.3262 1261.9065 1269.5433 1285.8214 1298.1338 1307.0548 1316.2174 1317.8354 1322.1994 1336.3100 1373.0739 1380.6036 1396.6127 1405.5916 1432.8016 1455.4173 1470.0214 1480.6168 1484.0492 1548.6947 1590.4024 1610.4225 1665.9140 2958.7382 3011.0737 3018.7336 3024.2688 3033.0110 3064.9909 3084.2821 3087.4375 3088.2283 3094.1218 3126.2143 3137.3434 3149.5406 3159.0752 3168.4741 3505.3398 3548.7746 6.3051 5.6594 5.1907 7.3536 5.8698 4.9894 8.1144 3.3913 2.4300 4.6369 4.8227 4.8521 4.1153 1.2179 3.2890 4.0582 4.9046 3.3701 2.8529 4.8738 3.5168 4.4112 4.7548 3.2655 4.7765 6.4004 1.6284 3.4385 3.7603 6.5809 1.6681 3.3088 4.9316 5.1076 2.2530 1.5130 2.7761 2.8256 1.2505 3.7823 2.8718 3.0314 1.5015 2.3979 1.4498 2.8540 4.1622 1.6753 1.6522 2.6873 2.4204 2.1391 2.5046 2.4549 1.5970 1.8690 2.4329 1.8001 1.4212 1.0565 1.2575 1.1637 1.4785 1.3771 1.4047 1.5318 1.3762 1.5142 1.4674 1.3045 1.4886 1.5397 1.3425 1.3736 1.4493 1.5466 8.5945 3.5848 1.5856 2.2392 1.0913 1.0804 2.3254 1.0988 10.9025 6.3810 6.0221 8.2758 1.0839 1.0592 1.0609 1.0632 1.0845 1.1039 1.1002 1.0911 1.0960 1.0967 1.0849 1.0883 1.0927 1.0960 1.1011 1.0638 1.0661 0.0038 0.0038 0.0061 0.0133 0.0227 0.0312 0.1104 0.0539 0.0497 0.1120 0.1284 0.1707 0.1761 0.0684 0.2050 0.2812 0.3723 0.2894 0.2759 0.5115 0.4375 0.6489 0.7639 0.6072 0.9693 1.4221 0.3793 0.8907 1.0123 1.8734 0.4913 0.9925 1.6129 1.7442 0.8241 0.5736 1.1754 1.2103 0.5464 1.7257 1.3654 1.5465 0.7774 1.3253 0.8254 1.6410 2.4048 0.9866 0.9768 1.6226 1.4938 1.3327 1.6205 1.6446 1.1011 1.3636 1.7906 1.3902 1.1260 0.8559 1.0365 0.9698 1.2806 1.1995 1.2409 1.3772 1.2912 1.4379 1.4294 1.2952 1.4983 1.5716 1.3736 1.4148 1.5248 1.7180 9.6518 4.1197 1.8458 2.7084 1.3620 1.3756 3.0035 1.4258 15.4067 9.5094 9.2019 13.5320 5.5905 5.6583 5.6963 5.7291 5.8780 6.1097 6.1665 6.1282 6.1585 6.1863 6.2473 6.3116 6.3861 6.4441 6.5128 7.7014 7.9107 1.4209 1.6923 0.6262 3.0085 0.3016 1.5514 1.4871 0.6315 0.2329 0.0347 7.1789 0.1208 6.9139 128.0919 40.4293 0.8729 1.8126 16.2698 0.2687 4.1184 1.3651 22.6189 7.9024 9.5698 17.1040 0.0226 106.6791 35.5143 6.7081 4.2027 65.6927 28.6311 3.9770 6.2610 29.9350 16.7179 2.5651 7.1111 1.5321 9.8439 2.0845 26.5439 11.4744 4.7724 2.4949 19.5894 2.7897 11.8177 12.7008 13.2192 76.4805 19.8930 313.1692 31.3453 10.9020 23.2412 27.5022 18.2801 7.4115 0.4613 19.0235 2.3305 26.5028 31.8648 3.7730 12.0990 3.2823 17.1051 13.2331 13.4864 17.3716 38.2386 1.9315 6.8895 50.5906 56.9301 1.2670 304.9173 6.7284 11.7811 13.9422 9.6763 14.7382 13.1416 235.8113 16.0642 3.7596 181.8842 43.2819 19.8524 24.0247 44.6193 23.3235 1.0538 11.7630 18.5995 33.3537 22.9322 0.0508 7.8016 18.3399 20.3389 19.0471 27.8482 4.1537 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.01 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