Gaussian 09 GINC-KIMIK2024 CBGUSER 000280820 EM64L-G09RevD.01 24-Mar-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 265.11716099999984 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,11,12,19,8,9,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:37P4OOOO1N1C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;;;s8s9;s7s8;s7s9;s8;s9;s3;s4;s15;s16;s6s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5963.inp" -scrdir="/scratch/" chk=000280820.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 000280820 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 3 4 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 5 7 15 16 19 11 12 10 11 13 10 12 14 19 20 21 22 23 24 25 26 27 17 28 29 18 30 31 32 33 34 35 36 37 1.678 1.6398 1.6168 1.4655 1.3715 1.4562 1.4731 1.1579 1.3992 1.4056 1.4163 1.3993 1.4901 1.4187 1.3951 1.4904 1.4242 1.0971 1.0876 1.0997 1.1014 1.1025 1.1026 1.1019 1.0982 1.516 1.1076 1.1102 1.5146 1.1077 1.1072 1.098 1.1001 1.0997 1.0957 1.099 1.1005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 2 2 11 10 10 11 10 10 12 8 8 9 7 7 8 7 7 9 8 8 8 22 22 23 9 9 9 25 25 26 3 3 3 17 17 28 4 4 4 18 18 30 15 15 15 32 32 33 16 16 16 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 7 15 16 11 12 12 11 13 13 12 14 14 9 19 19 8 20 20 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 99.4329 98.059 117.9589 102.1756 118.0197 117.6556 122.5335 117.2399 116.4962 124.3408 113.3241 122.2948 119.757 120.1852 120.0576 119.4415 120.1571 120.4011 120.5698 119.7916 119.6379 118.8129 121.5936 119.5761 119.12 119.2156 121.6605 112.9896 111.8419 111.2648 107.0306 106.7974 106.5397 111.2735 111.6055 113.1159 106.4502 106.9452 107.078 111.0807 110.0624 100.5016 112.812 112.1155 109.6 102.8318 107.9552 109.4843 112.5548 112.519 111.0561 111.0522 111.5365 113.0649 106.9153 106.544 107.3885 111.6227 111.3984 110.9485 108.2692 108.12 106.265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A64 A65 6 6 19 19 10 10 23 23 -1 -2 180.0158 estimate D2E/DX2|estimate D2E/DX2 180.1335 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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 2 2 12 12 2 2 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 31 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 2 2 2 3 3 3 4 4 4 7 7 15 15 15 16 16 16 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 15 15 15 16 16 16 11 12 17 28 29 18 30 31 8 20 8 20 9 21 9 21 9 19 9 19 7 20 7 20 22 23 24 22 23 24 8 19 8 19 7 21 7 21 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 -95.7777 160.368 33.0754 108.7731 -150.7855 -20.0399 53.5666 -47.9636 -178.9316 -29.7057 152.5643 -76.4967 49.1749 164.6998 172.5309 -68.3029 52.7126 -177.4117 1.0596 0.1223 178.5936 177.4901 -1.8023 -0.2926 -179.585 0.5947 -179.7151 -179.2522 0.438 -0.27 -178.7728 179.577 1.0742 -176.8703 -56.0192 62.9994 3.2833 124.1344 -116.847 -0.7629 179.5464 179.4355 -0.2551 0.6031 179.8776 -179.5958 -0.3214 -60.9765 57.7775 178.6076 119.2238 -122.0221 -1.192 -157.7365 -38.5883 82.5589 78.1398 -162.712 -41.5647 -46.1752 72.973 -165.8797 175.5032 -63.3316 54.8408 59.5933 -179.2416 -61.0691 -66.8017 54.3634 172.5359 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 222 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= 59792 LenC2= 10552 LenP2D= 33024. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.41D-04 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00095 0.00235 0.00310 0.00401 0.00601 0.00890 0.00895 0.00993 0.01534 0.01560 0.01866 0.01950 0.02046 0.02077 0.02094 0.02100 0.02188 0.02300 0.03138 0.05334 0.05506 0.05564 0.05609 0.05635 0.05714 0.05824 0.05863 0.07214 0.07219 0.07265 0.07317 0.07621 0.09204 0.10989 0.11696 0.12656 0.13081 0.13354 0.13841 0.15462 0.15800 0.15933 0.15951 0.15990 0.15997 0.15999 0.16000 0.16003 0.16005 0.16008 0.16015 0.16069 0.16093 0.16441 0.18269 0.21001 0.22131 0.22185 0.22713 0.23532 0.23705 0.24741 0.24883 0.24975 0.24992 0.25019 0.25731 0.29584 0.30769 0.30960 0.32675 0.32847 0.32877 0.32953 0.33240 0.33403 0.33414 0.33435 0.33488 0.33538 0.33655 0.33674 0.33715 0.33766 0.33867 0.33908 0.33970 0.34126 0.34164 0.34362 0.35113 0.37233 0.38136 0.40679 0.41035 0.41498 0.41927 0.43708 0.44730 0.45779 0.46598 0.47100 0.52695 0.59272 1.27888 RFO step: Lambda=-1.06426350D-08. 1 2 0.00084152 0.00000042 0.00000026 0.00000001 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 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 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 3.31683 3.26493 3.20993 2.99321 2.67667 2.83731 2.84333 2.26293 2.67125 2.66613 2.70417 2.66810 2.86467 2.70597 2.66402 2.86447 2.71805 2.06879 2.06693 2.08235 2.08981 2.08969 2.08974 2.08959 2.08272 2.88815 2.08913 2.08308 2.87949 2.08706 2.08877 2.09061 2.08510 2.08663 2.08999 2.08391 2.08389 1.78298 1.71681 2.05810 1.82702 2.02466 2.01167 2.15884 2.07479 2.10594 2.13396 2.02356 2.12457 2.07326 2.10625 2.10364 2.06700 2.10782 2.10836 2.12088 2.08211 2.08019 2.08592 2.09614 2.10105 2.09469 2.07816 2.11033 1.94173 1.94179 1.93998 1.88987 1.88813 1.85928 1.93989 1.94226 1.94202 1.85965 1.88778 1.88914 1.93626 1.90634 1.79539 1.94978 1.95571 1.91404 1.84158 1.88668 1.89234 1.96191 1.96220 1.91508 1.91358 1.93350 1.94253 1.89065 1.88472 1.89746 1.91310 1.93394 1.93168 1.89502 1.89412 1.89510 3.14210 3.14342 -1.45047 2.96381 0.79129 2.16729 -2.33323 -0.09545 0.96878 -0.86356 -3.10920 -0.68857 2.50248 -1.56150 0.59524 2.62751 3.08308 -1.09766 0.97738 -3.09379 0.03535 -0.00449 3.12465 3.08934 -0.05096 -0.00308 3.13980 0.00138 3.14048 -3.13169 0.00740 0.00522 -3.12388 3.13831 0.00921 -3.13425 -1.02542 1.04357 0.01601 2.12483 -2.08936 -0.00876 3.13532 3.13763 -0.00147 0.00950 -3.13341 -3.13689 0.00339 -1.05165 1.01805 3.12647 2.09485 -2.11863 -0.01021 -3.03507 -0.94930 1.16405 1.11650 -3.08093 -0.96758 -1.03928 1.04648 -3.12335 3.13576 -1.05627 1.04713 1.08336 -3.10867 -1.00528 -1.08804 1.00311 3.10651 -0.00004 -0.00001 -0.00002 0.00003 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00041 0.00035 0.00039 0.00030 0.00025 0.00028 0.00037 0.00032 0.00035 0.00024 0.00022 0.00021 0.00016 0.00013 0.00012 0.00020 0.00018 0.00017 -0.00011 -0.00003 -0.00003 0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00008 0.00005 0.00005 0.00004 -0.00001 -0.00005 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00005 0.00007 -0.00004 0.00004 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00001 -0.00019 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0.00025 0.00022 0.00021 0.00034 0.00031 0.00030 3.31669 3.26490 3.20990 2.99330 2.67666 2.83722 2.84325 2.26292 2.67126 2.66611 2.70419 2.66808 2.86466 2.70594 2.66403 2.86446 2.71804 2.06878 2.06693 2.08235 2.08981 2.08969 2.08974 2.08960 2.08272 2.88815 2.08913 2.08309 2.87950 2.08707 2.08877 2.09061 2.08510 2.08663 2.08999 2.08391 2.08389 1.78298 1.71687 2.05805 1.82698 2.02466 2.01170 2.15888 2.07480 2.10596 2.13393 2.02359 2.12457 2.07326 2.10624 2.10366 2.06701 2.10782 2.10835 2.12088 2.08210 2.08021 2.08593 2.09612 2.10107 2.09469 2.07819 2.11031 1.94174 1.94179 1.93999 1.88985 1.88812 1.85928 1.93990 1.94226 1.94203 1.85964 1.88777 1.88913 1.93636 1.90632 1.79541 1.94974 1.95569 1.91404 1.84160 1.88676 1.89234 1.96188 1.96217 1.91505 1.91353 1.93347 1.94259 1.89064 1.88471 1.89750 1.91309 1.93392 1.93171 1.89501 1.89415 1.89509 3.14210 3.14345 -1.45072 2.96359 0.79101 2.16723 -2.33323 -0.09544 0.96847 -0.86388 -3.10950 -0.68884 2.50219 -1.56050 0.59623 2.62849 3.08416 -1.09657 0.97848 -3.09377 0.03544 -0.00444 3.12477 3.08932 -0.05096 -0.00313 3.13978 0.00127 3.14048 -3.13177 0.00744 0.00525 -3.12392 3.13830 0.00913 -3.13445 -1.02565 1.04335 0.01585 2.12465 -2.08954 -0.00865 3.13533 3.13769 -0.00152 0.00947 -3.13346 -3.13688 0.00338 -1.05149 1.01821 3.12662 2.09497 -2.11852 -0.01011 -3.03467 -0.94896 1.16446 1.11689 -3.08059 -0.96717 -1.03882 1.04688 -3.12288 3.13611 -1.05595 1.04743 1.08361 -3.10845 -1.00507 -1.08770 1.00343 3.10681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000006 0.003208 0.000842 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.609435e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 1 1 2 3 4 6 7 7 8 8 8 9 9 9 10 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 2 3 4 5 7 15 16 19 11 12 10 11 13 10 12 14 19 20 21 22 23 24 25 26 27 17 28 29 18 30 31 32 33 34 35 36 37 1.7552 1.7277 1.6986 1.5839 1.4164 1.5014 1.5046 1.1975 1.4136 1.4109 1.431 1.4119 1.5159 1.4319 1.4097 1.5158 1.4383 1.0948 1.0938 1.1019 1.1059 1.1058 1.1058 1.1058 1.1021 1.5283 1.1055 1.1023 1.5238 1.1044 1.1053 1.1063 1.1034 1.1042 1.106 1.1028 1.1027 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 2 3 3 4 1 1 1 2 2 11 10 10 11 10 10 12 8 8 9 7 7 8 7 7 9 8 8 8 22 22 23 9 9 9 25 25 26 3 3 3 17 17 28 4 4 4 18 18 30 15 15 15 32 32 33 16 16 16 35 35 36 1 1 1 1 1 1 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 3 4 5 4 5 5 7 15 16 11 12 12 11 13 13 12 14 14 9 19 19 8 20 20 9 21 21 22 23 24 23 24 24 25 26 27 26 27 27 17 28 29 28 29 29 18 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 102.1573 98.3659 117.9202 104.6805 116.0044 115.26 123.6922 118.8769 120.6613 122.2667 115.9417 121.729 118.789 120.6792 120.53 118.4303 120.7689 120.8002 121.5175 119.2963 119.186 119.5146 120.1001 120.3814 120.0169 119.07 120.9131 111.2528 111.2565 111.1525 108.2815 108.1816 106.529 111.1473 111.2833 111.2698 106.5501 108.1617 108.2396 110.9398 109.2252 102.8685 111.7144 112.0542 109.6662 105.5145 108.0987 108.4229 112.4091 112.4257 109.7262 109.6399 110.7813 111.2987 108.326 107.9868 108.7166 109.6127 110.8067 110.6774 108.5766 108.5253 108.5814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A64 6 19 10 23 -1 180.0288 -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 3 4 5 2 4 5 2 3 5 1 1 1 1 1 1 1 1 2 2 12 12 2 2 11 11 11 11 13 13 10 10 13 13 10 10 10 11 11 11 12 12 14 14 10 10 14 14 10 10 10 12 12 12 3 3 3 28 28 28 29 29 29 4 4 4 30 30 30 31 31 1 1 1 1 1 1 1 1 1 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 2 2 2 3 3 3 4 4 4 7 7 15 15 15 16 16 16 11 11 11 11 12 12 12 12 10 10 10 10 11 11 11 11 13 13 13 13 13 13 10 10 10 10 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 7 7 7 15 15 15 16 16 16 11 12 17 28 29 18 30 31 8 20 8 20 9 21 9 21 9 19 9 19 7 20 7 20 22 23 24 22 23 24 8 19 8 19 7 21 7 21 25 26 27 25 26 27 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 -83.1057 169.814 45.3377 124.1764 -133.6841 -5.4687 55.507 -49.4784 -178.1438 -39.4524 143.3814 -89.4672 34.1049 150.5453 176.6477 -62.8913 55.9995 -177.261 2.0253 -0.2571 179.0292 177.0062 -2.9201 -0.1766 179.8971 0.0793 179.9363 -179.4328 0.4242 0.2989 -178.9854 179.8118 0.5275 -179.5792 -58.7523 59.792 0.9173 121.7441 -119.7115 -0.5021 179.6408 179.7728 -0.0843 0.5442 -179.5309 -179.7307 0.1941 -60.2551 58.3298 179.1334 120.0263 -121.3887 -0.5851 -173.8965 -54.3911 66.6949 63.9705 -176.5241 -55.4381 -59.5462 59.9592 -178.9549 179.6659 -60.5195 59.996 62.0718 -178.1137 -57.5981 -62.3403 57.4742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 265.11716099999984 AuxInfo=1/0/N:17,18,13,14,15,16,11,12,19,8,9,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:37P4OOOO1N1C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;;;s8s9;s7s8;s7s9;s8;s9;s3;s4;s15;s16;s6s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.678035 0.000000 1.639803 2.531146 0.000000 1.616841 2.488111 2.534066 0.000000 1.465531 2.696206 2.663578 2.638489 0.000000 7.853301 6.724200 8.300843 9.118058 7.760428 0.000000 2.678063 1.371462 3.396459 3.790527 3.182908 5.358608 0.000000 4.523433 3.696748 5.253513 5.848390 4.273346 3.508515 2.408879 0.000000 5.050472 3.611449 5.418056 6.096809 5.497808 3.507125 2.414718 2.462163 0.000000 5.314949 4.143004 5.840327 6.544520 5.378072 2.582077 2.776537 1.416300 1.418657 0.000000 3.143242 2.450206 4.031446 4.461299 2.972607 4.843626 1.399159 1.399262 2.832332 2.435372 0.000000 3.862660 2.320177 4.242867 4.783988 4.558124 4.836998 1.405627 2.824781 1.395143 2.429966 2.456613 0.000000 5.469667 4.951838 6.262307 6.834922 4.845134 3.578415 3.778908 1.490055 3.825189 2.519591 2.503359 4.314787 0.000000 6.344982 4.822650 6.543112 7.267404 6.926653 3.573610 3.787511 3.824816 1.490377 2.521543 4.322656 2.504416 5.040245 0.000000 2.644873 3.529750 1.456185 3.841138 3.028469 8.162793 3.958875 5.258272 5.715038 5.910610 4.238725 4.790809 6.057732 6.851707 0.000000 2.628550 2.862397 2.888106 1.473073 3.946253 9.536346 4.224160 6.544233 6.231834 6.967650 5.233642 4.840881 7.719588 7.172660 4.338042 0.000000 3.276757 3.541589 2.450885 4.726809 3.539247 6.842689 3.431686 4.280460 4.677468 4.774368 3.576731 4.038879 5.090889 5.760198 1.516012 5.173027 0.000000 3.862264 4.254006 4.202162 2.335580 4.964288 10.909402 5.611323 7.878181 7.617799 8.346400 6.547427 6.235746 8.991469 8.521936 5.599711 1.514590 6.588721 0.000000 6.710891 5.566579 7.187248 7.963203 6.673611 1.157922 4.200691 2.457324 2.457447 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4.045939 4.746984 5.280220 5.291587 4.087095 4.679754 5.440552 6.363765 1.528343 5.636706 0.000000 4.036547 4.456984 4.534000 2.410863 5.165574 11.246676 5.861365 8.169015 7.890000 8.626562 6.817528 6.486389 9.305325 8.796957 5.852822 1.523762 7.024851 0.000000 6.845715 5.649607 7.191867 8.201708 6.935327 1.197491 4.235859 2.476043 2.475466 1.438328 3.759204 3.753976 2.908699 2.909161 7.421668 8.674458 6.329277 10.055306 0.000000 2.971907 2.730557 4.040495 4.385089 2.442453 5.738494 2.179183 2.180691 3.954004 3.446838 1.094756 3.453186 2.759424 5.469788 4.371545 5.458850 4.102169 6.665503 4.652077 0.000000 4.180657 2.582158 4.334928 4.883597 5.297592 5.740295 2.164811 3.944489 2.183573 3.445279 3.445447 1.093770 5.460399 2.771773 5.370980 4.684499 5.075013 6.039736 4.653399 4.337393 0.000000 5.300131 5.008210 6.124914 6.755783 4.478152 4.730526 4.049299 2.173311 4.670789 3.477883 2.639428 4.880571 1.101932 6.022281 6.052463 7.849060 5.334219 9.049295 3.997441 2.392793 5.947536 0.000000 6.229791 5.714881 6.675499 7.802096 5.693076 3.373935 4.490141 2.176359 4.236494 2.875310 3.286113 4.878166 1.105879 5.320489 6.475214 8.705006 5.388197 10.045829 2.871161 3.545837 5.954266 1.789340 0.000000 6.433845 5.681315 7.261904 7.796460 5.899369 3.399584 4.478729 2.175007 4.234427 2.880538 3.273271 4.871689 1.105816 5.320805 7.370001 8.703122 6.521054 9.922107 2.889379 3.521424 5.948123 1.788161 1.772465 0.000000 7.221542 5.607380 7.487422 8.161549 7.871558 3.401348 4.481550 4.238910 2.174866 2.885587 4.880767 3.275918 5.324448 1.105840 8.160106 8.146250 7.334556 9.430338 2.894029 5.954009 3.539378 6.278867 5.580561 5.291636 0.000000 7.039253 5.640810 6.919717 8.166880 7.715676 3.368904 4.491227 4.234390 2.176513 2.874948 4.885694 3.285130 5.318240 1.105764 7.360634 8.149558 6.346433 9.561947 2.869011 5.964650 3.551542 6.273307 5.284860 5.574255 1.772635 0.000000 6.479730 4.898416 6.464134 7.292068 7.426931 4.728490 4.051561 4.671085 2.173579 3.479723 4.888701 2.643897 6.022268 1.102128 7.242534 7.033895 6.555568 8.342473 3.998007 5.959619 2.409696 6.842735 6.274824 6.276082 1.788114 1.788933 0.000000 2.837668 4.258179 2.137670 3.976607 2.681302 8.887962 4.733774 5.773932 6.661214 6.647150 4.734288 5.765591 6.337297 7.919723 1.105522 4.896779 2.192775 5.998582 7.839770 4.283141 6.094044 5.879430 6.531705 7.374556 8.814534 8.120525 8.041825 0.000000 3.596971 4.701445 2.051007 4.464691 4.118057 9.330909 5.227269 6.570176 6.843077 7.122699 5.602606 5.909273 7.370684 7.858240 1.102316 4.852866 2.194561 6.004291 8.297266 5.459256 5.976634 7.131321 7.464325 8.423220 8.867272 7.961360 7.793101 1.804860 0.000000 3.033912 2.672695 3.540433 2.125116 4.479252 9.214199 3.967681 6.380803 5.770784 6.631578 5.139619 4.370703 7.674801 6.610029 5.038050 1.104427 5.828087 2.196519 8.036664 5.276893 3.852908 7.623773 8.384614 8.266884 7.254393 7.389976 6.148560 5.450656 5.389841 0.000000 2.986694 3.443498 2.730746 2.129983 4.434385 10.006951 4.737600 7.075904 6.631318 7.421799 5.793460 5.246708 8.294090 7.500571 4.079555 1.105327 5.167060 2.197415 8.828989 5.802993 4.778779 8.151773 8.853346 9.059546 8.314170 8.090576 7.049495 4.529819 4.120373 1.807091 0.000000 4.519924 5.216134 3.448989 5.972875 4.502307 7.745182 5.063058 5.429763 6.126321 5.997634 4.932052 5.672008 5.898832 7.156985 2.167102 6.624342 1.106305 7.959896 6.882000 4.871014 6.106460 5.746805 5.673257 7.000825 8.123805 7.009611 7.411068 2.556111 2.530875 6.885914 6.100726 0.000000 3.944689 4.158188 2.716622 5.324634 4.493310 7.025286 3.981429 4.831467 4.840770 5.074417 4.285279 4.285353 5.718583 5.728806 2.179435 5.664626 1.103386 7.116636 6.075862 4.562491 4.540487 5.813004 5.628890 6.753956 6.764050 5.639709 5.823319 3.107697 2.549319 5.717878 5.106699 1.791366 0.000000 3.325331 3.726710 2.822145 4.971870 3.274719 6.474588 3.392532 3.746759 4.652840 4.450520 3.145905 4.164172 4.358107 5.877737 2.186560 5.751588 1.104195 7.156350 5.491411 3.131657 4.768060 4.230817 4.356414 5.442730 6.760607 5.918151 6.216845 2.526406 3.113695 5.833778 5.483546 1.788183 1.794050 0.000000 4.910256 5.119845 5.192012 3.389158 6.160704 11.762572 6.479172 8.864498 8.302556 9.177688 7.562778 6.905828 10.086774 9.052379 6.538725 2.162494 7.670641 1.105977 10.585175 7.526539 6.302489 9.913817 10.807937 10.687862 9.683380 9.818057 8.475767 6.810566 6.574226 2.548609 2.551069 8.613731 7.629481 7.878292 0.000000 4.269212 5.065591 4.640976 2.658275 5.213660 11.911280 6.480563 8.705871 8.629729 9.276376 7.317280 7.228529 9.751059 9.609953 5.777837 2.175245 7.099925 1.102756 10.714165 7.037333 6.856192 9.397110 10.454056 10.428384 10.291592 10.318786 9.200587 5.791975 5.827509 3.109384 2.536968 7.938980 7.303742 7.310977 1.793414 0.000000 4.299177 4.578591 5.152248 2.651876 5.248391 11.256766 5.943279 8.153082 7.991006 8.660090 6.812965 6.623492 9.231651 8.936424 6.481590 2.173606 7.587499 1.102747 10.074415 6.610958 6.250005 8.943826 10.060554 9.750860 9.461830 9.781900 8.534403 6.528369 6.774563 2.535025 3.109133 8.549019 7.737036 7.571884 1.792829 1.790844 0.000000 0.5762047 0.1750561 0.1602298 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= 226 226 226 226 226 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 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= 59792 LenC2= 10406 LenP2D= 32206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.79D-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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1201.28081667111 -1201.24224345259 0.038573218524 -1201.59087689878 -0.348633446190 -1200.65690731629 0.933969582491 -1201.77711472197 -1.120207405678 -1201.84010147721 -0.062986755247 -1201.84643236249 -0.006330885281 -1201.84695497699 -0.000522614498 -1201.84712816638 -0.000173189390 -1201.84713809018 -0.000009923798 -1201.84728908382 -0.000150993636 -1201.84728923958 -0.000000155763 -1201.84728929724 -0.000000057664 -1201.84728948352 -0.000000186282 -1201.84728950065 -0.000000017124 -1201.84728950202 -0.000000001375 -1201.84728950213 -0.000000000110 -1201.84728950214 -0.000000000012 -1201.84728950216 -0.000000000018 -1201.84728950 19 1.198165328131e+03 -6.109646431539e+03 2.064743869419e+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. 1.48972822e+00 -4.15072236e-01 -1.17092810e+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 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.013702992 -0.063037276 -0.049556524 -0.003785822 -0.017918083 0.002356925 0.016727545 0.005256430 -0.024228987 0.023230155 -0.017372904 0.015648147 -0.024352314 0.094581408 0.088404991 -0.085119223 0.018543517 -0.009224551 -0.017090928 -0.010288909 -0.009198096 -0.000890503 0.002028421 -0.000334620 -0.000701835 -0.002986414 -0.004188294 0.004230749 -0.000836794 0.000872280 0.002110150 0.004737529 0.008728143 -0.002575813 0.003588477 0.003623725 -0.005808860 0.010864311 0.009834622 -0.009168053 -0.007478954 -0.009297907 0.013014442 0.012735020 -0.019272531 0.010274503 -0.015510123 -0.000022899 -0.009985359 0.005191281 -0.002452063 0.006118106 -0.005294122 0.002528685 0.074616990 -0.016321986 0.008146508 -0.000895688 -0.002252702 -0.002415397 0.001625225 -0.002415990 -0.001969252 0.003138087 -0.000694853 0.000172556 -0.002360720 0.001339582 -0.002009099 -0.002825290 -0.000808312 0.000791777 -0.002670046 -0.000473910 0.000995402 -0.002090310 0.001907095 -0.001305571 0.003699400 -0.001275123 -0.000228903 -0.000797294 -0.000004732 -0.001446731 -0.004757333 0.006155452 0.002715674 0.002693297 0.001186620 -0.002086161 -0.001971928 -0.001776341 0.001137972 0.001353063 0.004703828 -0.002660256 0.001757747 -0.002614623 -0.002159484 -0.000101261 -0.000457409 0.003586653 0.001199260 -0.004752391 -0.004436676 0.001753950 0.003166656 -0.001953408 -0.003297081 -0.001413672 0.000903348 0.094581408 0.019585709 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1201.88706902396 -1201.88707981040 -0.000010786443 -1201.88707912840 0.000000682003 -1201.88707989317 -0.000000764770 -1201.88707989851 -0.000000005338 -1201.88707990279 -0.000000004285 -1201.88707990294 -0.000000000145 -1201.88707990294 -0.000000000007 -1201.88707990297 -0.000000000027 -1201.88707990 9 1.196528798854e+03 -5.990239113058e+03 2.006315195159e+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 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 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 H 1S 2S 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 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 H 1S|2S|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 0.74228 1.22726 0.95477 1.02595 1.05142 0.22691 1.82803 1.83001 1.82956 0.16588 0.16477 0.16533 0.53535 0.56649 0.55612 0.32619 0.18324 0.21785 1.13236 0.85938 0.93528 0.95142 0.98048 1.14514 1.29543 0.26872 0.45762 0.51979 1.13246 0.85935 0.94070 0.95060 1.28933 1.04435 1.05775 0.51986 0.31370 0.40095 1.13246 0.85932 0.94146 0.96651 1.15904 1.06846 1.16684 0.43487 0.32915 0.44724 1.13274 0.85902 0.96753 1.01821 1.18356 1.04854 1.07745 0.49063 0.40640 0.42025 1.16043 0.82963 0.94991 0.77378 1.04859 0.83195 0.82546 0.16467 0.22188 0.22587 1.17449 0.81397 0.77720 0.30322 0.74294 0.89245 0.88106 -0.03778 0.03799 -0.00140 1.17444 0.81382 0.75978 0.41578 0.90586 0.83646 0.81644 -0.10182 -0.00215 0.00386 1.17444 0.81386 0.76043 0.40544 0.90769 0.83404 0.81949 -0.07097 -0.04493 0.02186 1.17425 0.81392 0.74525 0.46538 0.85528 0.89554 0.89214 -0.01315 -0.00223 0.03612 1.17431 0.81399 0.74554 0.58652 0.91553 0.86616 0.86190 0.14209 0.24433 0.24014 1.17433 0.81401 0.74761 0.57495 0.90954 0.87884 0.84898 0.17925 0.25192 0.24606 1.17417 0.81430 0.72219 0.74141 0.93411 0.89239 0.91284 0.23172 0.17993 0.20548 1.17417 0.81430 0.72237 0.74045 0.92273 0.91375 0.90206 0.21516 0.20982 0.19160 1.17448 0.81424 0.75254 0.60669 0.93606 0.66465 0.95986 0.11496 0.05858 0.17386 1.17448 0.81420 0.75227 0.61414 0.94010 0.77177 0.84976 0.11637 0.07065 0.11274 1.17423 0.81439 0.72831 0.67616 0.87026 0.92079 0.92839 0.12038 0.19887 0.21376 1.17422 0.81437 0.72731 0.67896 0.88864 0.91112 0.92011 0.15853 0.18771 0.19597 1.17460 0.81355 0.78428 0.35952 0.94654 0.79268 0.78726 0.14548 0.23714 0.23704 0.50584 0.18250 0.51123 0.22213 0.51122 0.24407 0.50556 0.25022 0.50526 0.24737 0.50520 0.24694 0.50546 0.24848 0.51178 0.25193 0.51091 0.24703 0.51419 0.25600 0.51345 0.24896 0.51340 0.25372 0.50593 0.27556 0.50779 0.25942 0.50882 0.24599 0.50609 0.28305 0.50805 0.25658 0.50778 0.25379 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 P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.402590 -0.545620 -0.509041 -0.505359 -0.604327 -0.032179 0.415864 0.377531 0.378653 0.137498 -0.590515 -0.625471 -0.808562 -0.806418 -0.255926 -0.216465 -0.645546 -0.656935 -0.278091 0.311660 0.266639 0.244712 0.244221 0.247371 0.247858 0.246060 0.236292 0.242063 0.229813 0.237597 0.232887 0.218508 0.232790 0.245188 0.210865 0.235371 0.238428 0.00000 1.57425926e+00 -5.42453439e-01 -1.23099474e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0014 -1.3788 -3.1289 5.2633 -139.1908 -107.7253 -121.3837 -0.3120 -12.7734 -0.4556 -16.4242 15.0413 1.3829 -0.3120 -12.7734 -0.4556 103.6602 -34.0826 8.7021 -14.9146 -73.9536 -5.2901 -66.8049 -12.4822 -11.5619 -31.3186 -7748.8200 -1683.3276 -982.5484 374.2329 -431.4190 281.6179 -22.4711 -241.2112 -11.6112 -1274.7160 -1320.0082 -436.7479 2.0776 -117.0379 107.7893 0 -1201.8870799 3.875E-9 1.17E-5 -12.2110025,11.1828429,1.0281596,-0.2319556,-9.4967025,-0.3387483 C01 [X(C13H18N1O4P1)] 1.5742593 -0.5424534 -1.2309947 @ -0.000019777 -0.000067702 -0.000034749 0.000045521 0.000028770 0.000007326 -0.000003669 0.000013575 0.000011433 0.000004722 0.000018408 -0.000018214 -0.000005481 0.000030575 0.000020306 0.000011296 -0.000008672 0.000001124 -0.000017258 -0.000000640 -0.000004091 0.000005684 0.000008007 0.000000460 -0.000004430 0.000002145 -0.000002240 -0.000005219 -0.000017179 0.000000410 0.000000240 -0.000002258 0.000003120 0.000009261 0.000002685 0.000003564 -0.000001669 -0.000008805 -0.000003501 0.000006536 -0.000004273 0.000010383 -0.000004188 -0.000013857 -0.000007889 -0.000008415 0.000016169 0.000023683 0.000002426 -0.000007889 -0.000001944 0.000000557 -0.000001889 -0.000000830 -0.000011386 -0.000001054 0.000002169 -0.000000285 0.000003647 -0.000004499 0.000000635 -0.000003719 0.000002821 -0.000002105 0.000002764 -0.000001843 -0.000001270 0.000000765 -0.000003526 -0.000002662 0.000001293 -0.000001880 0.000000171 -0.000006226 0.000003537 0.000000017 -0.000007798 0.000000397 0.000001668 -0.000007878 0.000004069 -0.000005017 -0.000000392 -0.000005698 -0.000001627 0.000005653 -0.000007748 0.000003992 0.000000870 0.000001073 0.000003267 -0.000000090 -0.000001299 -0.000002537 -0.000000015 -0.000004643 -0.000002491 -0.000004318 -0.000002274 -0.000007715 0.000003427 -0.000001818 0.000003562 0.000008573 0.000003698 0.000003508 0.000009781 0.000003770 0.000004137 0.000007544 0.000005343 265.11716099999984 AuxInfo=1/0/N:17,18,13,14,15,16,11,12,19,8,9,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:37P4OOOO1N1C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;;;s8s9;s7s8;s7s9;s8;s9;s3;s4;s15;s16;s6s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000280820 EM64L-G09RevD.01 24-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C13H18NO4P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 265.11716099999984 0 1 AuxInfo=1/0/N:17,18,13,14,15,16,11,12,19,8,9,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:37P4OOOO1N1C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;;;s8s9;s7s8;s7s9;s8;s9;s3;s4;s15;s16;s6s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6961.inp" -scrdir="/scratch/" chk=000280820-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 000280820 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 31 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000322 0.000071 0.072470 0.028402 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.605584e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1585.5080211028 234 540 234 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 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 0 265.11716099999984 AuxInfo=1/0/N:17,18,13,14,15,16,11,12,19,8,9,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:37P4OOOO1N1C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;;;s8s9;s7s8;s7s9;s8;s9;s3;s4;s15;s16;s6s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.755190 0.000000 1.727729 2.709798 0.000000 1.698622 2.614110 2.712540 0.000000 1.583941 2.862358 2.809555 2.773159 0.000000 8.024913 6.846945 8.330031 9.396897 8.054122 0.000000 2.800932 1.416433 3.493058 3.985617 3.435738 5.433347 0.000000 4.659487 3.754183 5.298520 6.085539 4.522305 3.562249 2.440913 0.000000 5.176843 3.701590 5.446682 6.308320 5.769064 3.560333 2.442913 2.498099 0.000000 5.439888 4.211573 5.855346 6.767315 5.634835 2.635818 2.797532 1.430983 1.431936 0.000000 3.279494 2.478357 4.116067 4.684199 3.231273 4.906297 1.413562 1.411897 2.859540 2.446867 0.000000 3.969904 2.396914 4.297100 4.966687 4.805363 4.900647 1.410854 2.851247 1.409739 2.441296 2.467045 0.000000 5.621029 5.020703 6.318234 7.095299 5.077355 3.634015 3.836091 1.515920 3.884962 2.561125 2.542830 4.367126 0.000000 6.481225 4.939109 6.567723 7.482434 7.215802 3.631858 3.838052 3.885460 1.515813 2.562993 4.375323 2.544295 5.122707 0.000000 2.782963 3.895295 1.501439 3.965629 3.151867 8.476686 4.324877 5.560054 6.060973 6.222034 4.566946 5.151044 6.324507 7.202060 0.000000 2.784948 3.090389 3.176394 1.504627 4.159856 9.866206 4.482310 6.833426 6.502187 7.245320 5.505565 5.094113 8.028271 7.441411 4.600659 0.000000 3.548554 4.133902 2.496067 5.028220 3.761035 7.296873 4.045939 4.746984 5.280221 5.291586 4.087095 4.679754 5.440552 6.363766 1.528343 5.636707 0.000000 4.036547 4.456984 4.534000 2.410864 5.165575 11.246676 5.861365 8.169016 7.890001 8.626563 6.817529 6.486389 9.305325 8.796958 5.852822 1.523762 7.024851 0.000000 6.845716 5.649607 7.191867 8.201708 6.935327 1.197491 4.235859 2.476042 2.475466 1.438328 3.759204 3.753976 2.908698 2.909161 7.421668 8.674458 6.329277 10.055307 0.000000 2.971907 2.730556 4.040495 4.385088 2.442453 5.738494 2.179182 2.180691 3.954004 3.446837 1.094755 3.453186 2.759424 5.469788 4.371546 5.458850 4.102169 6.665503 4.652077 0.000000 4.180658 2.582159 4.334928 4.883598 5.297592 5.740295 2.164811 3.944489 2.183573 3.445279 3.445447 1.093770 5.460398 2.771773 5.370981 4.684500 5.075013 6.039736 4.653399 4.337393 0.000000 5.300131 5.008210 6.124913 6.755783 4.478152 4.730525 4.049299 2.173310 4.670789 3.477882 2.639428 4.880572 1.101932 6.022281 6.052463 7.849060 5.334218 9.049295 3.997441 2.392793 5.947536 0.000000 6.229791 5.714881 6.675499 7.802096 5.693076 3.373934 4.490141 2.176359 4.236494 2.875309 3.286114 4.878167 1.105880 5.320489 6.475215 8.705007 5.388197 10.045830 2.871161 3.545837 5.954267 1.789340 0.000000 6.433845 5.681315 7.261904 7.796460 5.899369 3.399584 4.478728 2.175006 4.234427 2.880537 3.273271 4.871690 1.105816 5.320805 7.370002 8.703122 6.521054 9.922108 2.889378 3.521424 5.948123 1.788162 1.772465 0.000000 7.221543 5.607381 7.487423 8.161550 7.871558 3.401348 4.481551 4.238910 2.174866 2.885588 4.880768 3.275918 5.324448 1.105840 8.160106 8.146250 7.334557 9.430338 2.894030 5.954009 3.539378 6.278868 5.580562 5.291637 0.000000 7.039253 5.640809 6.919717 8.166880 7.715676 3.368904 4.491227 4.234390 2.176513 2.874949 4.885694 3.285130 5.318239 1.105764 7.360635 8.149558 6.346432 9.561947 2.869011 5.964650 3.551542 6.273306 5.284860 5.574254 1.772635 0.000000 6.479730 4.898415 6.464134 7.292068 7.426930 4.728490 4.051561 4.671085 2.173579 3.479723 4.888701 2.643897 6.022268 1.102129 7.242534 7.033895 6.555568 8.342473 3.998007 5.959619 2.409695 6.842735 6.274825 6.276082 1.788115 1.788933 0.000000 2.837668 4.258179 2.137670 3.976607 2.681302 8.887961 4.733774 5.773932 6.661215 6.647150 4.734288 5.765591 6.337297 7.919723 1.105522 4.896780 2.192775 5.998583 7.839770 4.283141 6.094045 5.879430 6.531705 7.374556 8.814535 8.120525 8.041825 0.000000 3.596972 4.701445 2.051007 4.464691 4.118057 9.330910 5.227269 6.570177 6.843077 7.122700 5.602606 5.909274 7.370684 7.858240 1.102316 4.852867 2.194562 6.004291 8.297266 5.459257 5.976635 7.131321 7.464325 8.423220 8.867272 7.961360 7.793101 1.804860 0.000000 3.033913 2.672695 3.540433 2.125116 4.479253 9.214199 3.967681 6.380803 5.770785 6.631578 5.139619 4.370703 7.674801 6.610029 5.038050 1.104427 5.828087 2.196519 8.036664 5.276893 3.852908 7.623773 8.384614 8.266884 7.254393 7.389976 6.148560 5.450656 5.389841 0.000000 2.986693 3.443498 2.730746 2.129983 4.434384 10.006951 4.737601 7.075904 6.631319 7.421800 5.793460 5.246709 8.294090 7.500572 4.079555 1.105328 5.167060 2.197415 8.828989 5.802992 4.778779 8.151773 8.853346 9.059546 8.314171 8.090577 7.049496 4.529819 4.120373 1.807091 0.000000 4.519924 5.216133 3.448989 5.972875 4.502307 7.745181 5.063058 5.429763 6.126321 5.997634 4.932052 5.672008 5.898831 7.156985 2.167103 6.624342 1.106305 7.959896 6.882000 4.871014 6.106460 5.746805 5.673257 7.000824 8.123805 7.009610 7.411067 2.556111 2.530875 6.885914 6.100726 0.000000 3.944689 4.158188 2.716621 5.324634 4.493309 7.025286 3.981429 4.831468 4.840770 5.074417 4.285280 4.285353 5.718583 5.728806 2.179435 5.664626 1.103386 7.116636 6.075863 4.562491 4.540487 5.813004 5.628891 6.753956 6.764050 5.639709 5.823318 3.107697 2.549319 5.717878 5.106699 1.791366 0.000000 3.325331 3.726710 2.822145 4.971870 3.274719 6.474588 3.392533 3.746759 4.652840 4.450520 3.145906 4.164173 4.358107 5.877737 2.186560 5.751589 1.104195 7.156350 5.491411 3.131657 4.768060 4.230817 4.356414 5.442730 6.760608 5.918151 6.216845 2.526406 3.113695 5.833779 5.483546 1.788182 1.794050 0.000000 4.910256 5.119846 5.192012 3.389159 6.160704 11.762572 6.479172 8.864498 8.302557 9.177688 7.562778 6.905828 10.086774 9.052379 6.538725 2.162493 7.670641 1.105977 10.585175 7.526539 6.302490 9.913817 10.807937 10.687862 9.683380 9.818057 8.475767 6.810566 6.574227 2.548609 2.551069 8.613731 7.629481 7.878292 0.000000 4.269212 5.065591 4.640976 2.658276 5.213660 11.911280 6.480563 8.705872 8.629729 9.276376 7.317280 7.228528 9.751059 9.609953 5.777837 2.175245 7.099925 1.102756 10.714165 7.037332 6.856193 9.397110 10.454057 10.428384 10.291592 10.318786 9.200587 5.791975 5.827510 3.109384 2.536967 7.938980 7.303742 7.310977 1.793413 0.000000 4.299177 4.578592 5.152248 2.651876 5.248391 11.256766 5.943279 8.153082 7.991006 8.660090 6.812964 6.623492 9.231650 8.936425 6.481590 2.173606 7.587499 1.102748 10.074415 6.610958 6.250006 8.943826 10.060555 9.750860 9.461831 9.781900 8.534403 6.528370 6.774564 2.535025 3.109133 8.549019 7.737036 7.571884 1.792829 1.790844 0.000000 C13H18NO4P 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 0 265.11716099999984 AuxInfo=1/0/N:17,18,13,14,15,16,11,12,19,8,9,7,10,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(16,17)/CRV:7.3,8.3,9.2,10.3,11.3,12.3,13.3,14.1,15.1,19.4/rA:37P4OOOO1N1C3C3C3C3C3C3CCCCCCC2HHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;s1;;s2;;;s8s9;s7s8;s7s9;s8;s9;s3;s4;s15;s16;s6s10;s11;s12;s13;s13;s13;s14;s14;s14;s15;s15;s16;s16;s17;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5762047 0.1750561 0.1602298 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= 59792 LenC2= 10406 LenP2D= 32206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 234 RedAO= T EigKep= 3.79D-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= 225 225 225 225 225 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1201.31201863859 -1201.01253956861 0.299479069984 -1201.41777603429 -0.405236465683 -1200.74721596100 0.670560073286 -1201.86612737702 -1.118911416020 -1201.85920275233 0.006924624690 -1201.84561989056 0.013582861773 -1201.88569157256 -0.040071681997 -1201.88688755908 -0.001195986521 -1201.88694391838 -0.000056359305 -1201.88695362484 -0.000009706459 -1201.88699461400 -0.000040989159 -1201.88698437832 0.000010235682 -1201.88699557474 -0.000011196420 -1201.88699581845 -0.000000243706 -1201.88699592689 -0.000000108448 -1201.88699593296 -0.000000006070 -1201.88699593337 -0.000000000412 -1201.88699593341 -0.000000000038 -1201.88699593345 -0.000000000035 -1201.88699593 20 1.196529206748e+03 -5.990239762135e+03 2.006315538351e+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=384501058. 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= 1.19D-14 1.00D-09 XBig12= 5.11D+02 1.45D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 3.13D+02 6.05D+00. 111 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 2.26D+00 1.28D-01. 111 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 3.06D-03 1.27D-02. 72 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 5.07D-07 8.71D-05. 11 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 3.95D-11 9.51D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 6.61D-15 1.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 529 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 266.565 9.411 168.546 4.593 -18.384 141.007 464.166 26.226 300.822 12.900 -66.785 257.968 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2848.100S 2018-03-24T10:21:12.000+01:00 -76.53608 -18.82030 -18.80908 -18.80845 -18.76815 -14.01536 -9.99231 -9.97146 -9.96958 -9.94883 -9.94808 -9.94651 -9.94593 -9.92289 -9.92041 -9.90570 -9.90290 -9.90255 -9.90197 -6.50459 -4.72109 -4.72070 -4.72052 -1.00478 -0.96085 -0.94481 -0.90058 -0.83890 -0.80587 -0.73312 -0.72250 -0.70704 -0.69943 -0.65348 -0.64004 -0.61901 -0.58184 -0.57859 -0.54584 -0.53320 -0.50126 -0.48764 -0.47927 -0.46202 -0.43827 -0.42941 -0.41622 -0.40278 -0.39739 -0.39438 -0.38489 -0.38438 -0.37916 -0.37397 -0.37263 -0.36324 -0.35647 -0.35215 -0.34673 -0.34112 -0.33588 -0.33335 -0.33005 -0.31990 -0.31143 -0.30580 -0.30133 -0.29441 -0.28916 -0.27810 -0.26558 -0.25880 -0.25825 -0.23732 -0.22267 -0.08706 -0.07199 -0.05363 -0.01457 -0.00335 0.01018 0.02607 0.02948 0.07105 0.07399 0.08445 0.09193 0.09387 0.09834 0.10144 0.10534 0.10717 0.11542 0.12447 0.13122 0.13695 0.14636 0.14742 0.15540 0.15884 0.16009 0.16359 0.16634 0.16822 0.17380 0.17877 0.18057 0.18345 0.18738 0.19552 0.21137 0.21921 0.23447 0.23903 0.24158 0.24721 0.25083 0.25195 0.25862 0.26584 0.26848 0.27735 0.28178 0.28487 0.29689 0.31009 0.31317 0.32401 0.32740 0.33485 0.33721 0.34637 0.35256 0.37266 0.37558 0.38388 0.38637 0.39909 0.41064 0.41769 0.42236 0.43260 0.43627 0.44092 0.45336 0.45969 0.46118 0.47589 0.48539 0.49460 0.52489 0.54714 0.56226 0.56898 0.59875 0.61419 0.62001 0.63019 0.63351 0.63487 0.65549 0.69030 0.70503 0.71802 0.74564 0.76125 0.77776 0.80232 0.80787 0.82736 0.84250 0.85716 0.86039 0.87583 0.88199 0.88405 0.89760 0.91710 0.94070 0.95580 0.96534 0.98639 0.99038 1.03034 1.04935 1.05201 1.06253 1.06573 1.06765 1.06915 1.07577 1.08320 1.08936 1.09168 1.12445 1.13502 1.14644 1.14936 1.17515 1.21652 1.22949 1.24840 1.25554 1.31858 1.32482 1.39935 1.41495 1.48836 1.58752 1.62794 1.76955 4.63132 4.64168 4.76471 6.23017 22.26795 22.46070 22.47911 22.50820 22.58519 22.60238 22.60687 22.60977 22.62388 22.64051 22.67558 22.70541 22.78426 31.49861 41.42533 41.47500 41.48143 41.55156 166.58814 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 P O O O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H 1.402770 -0.545679 -0.509101 -0.505475 -0.604423 -0.032174 0.416315 0.377485 0.378481 0.137457 -0.590363 -0.625371 -0.808569 -0.806329 -0.255850 -0.216467 -0.645493 -0.656865 -0.278177 0.311409 0.266571 0.244712 0.244229 0.247375 0.247868 0.246059 0.236284 0.242039 0.229816 0.237606 0.232848 0.218499 0.232784 0.245123 0.210849 0.235349 0.238408 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 P O O O O N C C C C C C C C C C C C C 1.402770 -0.545679 -0.509101 -0.505475 -0.604423 -0.032174 0.416315 0.377485 0.378481 0.137457 -0.278954 -0.358801 -0.072254 -0.076118 0.216005 0.253987 0.050913 0.027741 -0.278177 0.00000 -1.53527961e+00 -4.33551893e-01 1.32054954e+00 2.66564704e+02 9.41124793e+00 1.68546256e+02 4.59317344e+00 -1.83842840e+01 1.41006654e+02 -17.3985 -12.6807 -6.3269 -0.0009 -0.0007 -0.0005 11.0634 16.5363 21.0221 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 6.6363 14.4865 19.6973 27.7890 36.1776 44.8907 64.1574 68.3024 82.0066 101.8402 117.0390 137.4439 156.8951 175.8085 197.0266 213.5080 226.0679 230.6645 239.8530 245.5956 268.0727 273.6734 293.9566 341.7484 375.6353 386.1419 405.7179 448.6276 471.0198 499.9719 503.7896 527.5297 550.2411 595.9496 614.1118 624.2177 651.7544 701.2803 740.4316 748.6754 799.0881 810.1400 856.2114 880.2634 883.5273 898.7580 955.6381 956.9864 1004.6757 1011.3572 1024.6393 1044.3725 1046.0896 1047.1120 1055.9328 1090.7019 1107.6458 1128.6124 1131.0999 1140.2682 1189.6535 1248.2052 1250.6971 1270.6121 1305.7194 1353.2369 1354.1967 1362.0484 1391.5410 1396.5433 1401.9667 1403.0032 1429.7692 1437.6016 1457.1174 1459.2175 1463.4912 1464.9085 1466.6181 1479.0611 1479.1183 1480.6201 1484.3681 1488.4618 1574.8281 1608.2101 2164.3347 2984.5266 2985.0682 2987.9696 2996.5938 3009.6388 3018.1942 3062.3106 3062.3988 3075.6477 3079.4301 3088.9410 3093.6686 3098.1021 3100.6776 3110.9176 3115.7158 3153.2413 3165.6208 3.7235 2.3815 3.7597 2.6926 4.1167 2.9950 3.4205 1.1182 5.8359 1.0582 5.1146 6.3874 3.0201 2.7745 3.9509 3.3534 3.0107 3.2537 1.9096 1.4640 3.1810 3.0084 6.0140 7.7614 4.2107 4.8146 5.0869 6.0288 5.7792 7.3653 5.2136 3.1123 7.8054 6.0665 4.2535 4.5553 6.1356 5.8910 7.6336 3.7195 1.1226 1.0879 3.8355 4.5883 1.3556 1.4601 3.3702 3.0728 2.5474 2.3621 1.8920 1.7664 1.5610 1.6082 10.5400 2.2288 2.2844 2.4375 1.4093 1.5705 2.7386 1.4051 1.1613 1.1178 5.9102 1.2187 1.2603 7.3309 1.2319 1.2437 1.2917 1.2191 2.4721 2.0414 1.0393 1.0440 1.0741 1.0462 1.0445 1.0760 1.0559 1.2305 1.3565 1.0869 8.6303 5.8982 12.6236 1.0377 1.0378 1.0361 1.0362 1.0569 1.0605 1.0970 1.0970 1.1082 1.1011 1.0997 1.0977 1.0994 1.0994 1.1053 1.1031 1.0935 1.0926 0.0001 0.0003 0.0009 0.0012 0.0032 0.0036 0.0083 0.0031 0.0231 0.0065 0.0413 0.0711 0.0438 0.0505 0.0904 0.0901 0.0907 0.1020 0.0647 0.0520 0.1347 0.1328 0.3062 0.5341 0.3501 0.4230 0.4933 0.7149 0.7554 1.0848 0.7796 0.5103 1.3924 1.2694 0.9451 1.0458 1.5356 1.7070 2.4658 1.2284 0.4223 0.4207 1.6567 2.0947 0.6235 0.6949 1.8134 1.6580 1.5149 1.4235 1.1704 1.1351 1.0064 1.0389 6.9241 1.5622 1.6513 1.8293 1.0623 1.2031 2.2836 1.2899 1.0703 1.0633 5.9368 1.3149 1.3617 8.0130 1.4054 1.4291 1.4958 1.4139 2.9775 2.4857 1.3002 1.3097 1.3554 1.3228 1.3237 1.3868 1.3611 1.5893 1.7610 1.4188 12.6108 8.9878 34.8403 5.4458 5.4482 5.4501 5.4819 5.6403 5.6920 6.0614 6.0618 6.1764 6.1520 6.1820 6.1898 6.2171 6.2278 6.3025 6.3096 6.4057 6.4512 0.3096 0.6382 1.4524 0.4316 0.6700 4.1818 1.8836 2.0195 3.0526 0.6681 2.3146 4.9815 0.6370 5.9044 1.8159 6.2317 0.5366 3.6902 7.2360 0.5387 7.1566 4.0303 3.6834 37.4909 5.7244 20.9111 26.6085 9.6253 12.9213 6.7939 9.4726 0.1320 17.0286 18.2638 0.5693 38.3022 91.7985 95.8430 234.1157 6.0909 3.5022 2.4947 120.7148 264.6710 3.7638 61.3205 80.6575 12.9294 147.3247 150.3990 66.3137 3.2279 0.2206 19.4921 97.3717 8.4092 16.4710 113.5179 3.3808 8.7647 16.2955 5.4782 0.3729 0.6919 133.9116 8.7544 3.5282 3.5895 18.5248 26.6058 23.0393 13.2574 5.9293 2.2294 12.1401 13.4033 4.5501 17.7409 10.1829 8.0315 6.2303 35.1915 87.3691 8.5296 49.5219 188.8474 59.8845 18.4534 7.3972 10.6450 18.7475 20.9042 30.2714 2.7712 18.6271 6.7742 15.6713 20.9488 23.1090 17.0939 13.4181 26.4106 34.5728 0.6768 2.3975 15 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 -0.02 -0.04 0.00 -0.02 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