Gaussian 09 GINC-KIMIK2026 CBGUSER 000250358 EM64L-G09RevD.01 10-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 282.1861999999998 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,20,21,9,6,7,19,22,8,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:35O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s1s6;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s2s5;s19;s20;s3s4s21;s10;s11;s12;s13;s14;s15;s5;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9882.inp" -scrdir="/scratch/" chk=000250358.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 000250358 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 8 19 22 35 22 7 19 29 8 10 11 12 13 9 14 15 12 23 13 24 25 26 16 27 17 28 18 30 18 31 32 20 21 33 22 34 1.2147 1.211 1.3744 0.9977 1.2079 1.4308 1.4106 1.0247 1.4915 1.402 1.4061 1.4054 1.4129 1.4977 1.4017 1.4019 1.3941 1.0936 1.3913 1.0952 1.0957 1.0873 1.3972 1.0905 1.3977 1.0918 1.3995 1.0889 1.3986 1.089 1.0896 1.5011 1.3323 1.0998 1.4825 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 7 7 19 8 8 10 5 5 12 1 1 6 8 8 14 6 6 12 6 6 13 7 7 10 7 7 11 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 2 5 19 19 21 20 20 22 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 35 19 29 29 10 11 11 12 13 13 6 9 9 14 15 15 12 23 23 13 24 24 10 25 25 11 26 26 16 27 27 17 28 28 18 30 30 18 31 31 17 32 32 5 20 20 21 33 33 22 34 34 4 21 21 112.5976 125.9087 115.7309 118.3591 122.149 118.3154 119.5076 122.4544 117.0749 120.4701 121.1666 121.1056 117.7277 120.9652 118.8666 120.135 120.6797 120.082 119.2366 120.6506 119.1046 120.2445 119.399 120.6437 119.9572 119.2829 121.0561 119.6601 119.8039 120.1238 120.0707 119.8538 119.6934 120.4511 120.0667 119.9316 120.0016 120.0037 119.9071 120.0877 120.1276 119.917 119.955 124.0323 122.9866 112.9686 122.8748 114.0587 122.9973 120.6706 124.142 115.1806 120.476 109.2694 130.252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 35 35 19 19 29 29 7 7 29 29 10 10 11 11 8 8 11 11 8 8 10 10 5 5 13 13 5 5 12 12 1 1 6 6 8 8 15 15 8 8 14 14 6 6 23 23 6 6 24 24 9 9 27 27 9 9 28 28 14 14 30 30 15 15 31 31 2 2 5 5 19 19 33 33 20 20 34 34 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 7 7 7 7 19 19 19 19 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 4 21 12 13 12 13 2 20 2 20 1 9 1 9 12 23 12 23 13 24 13 24 10 25 10 25 11 26 11 26 14 15 14 15 16 27 16 27 17 28 17 28 7 25 7 25 7 26 7 26 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 21 33 21 33 22 34 22 34 3 4 3 4 1.1017 -179.4348 -1.8757 178.407 178.5485 -1.1688 0.0291 -178.7168 179.5948 0.8489 -153.2401 26.8134 24.8243 -155.1222 178.9101 -0.6113 0.8681 -178.6533 -179.3502 0.424 -1.2332 178.5409 179.8973 -0.2087 -0.3949 179.4992 179.7602 0.0945 0.0371 -179.6287 -134.1962 43.7114 45.7504 -136.3421 178.5453 -0.989 0.6642 -178.8702 -179.0756 0.4506 -1.1503 178.376 -0.0626 -179.9574 179.4628 -0.432 0.781 -179.5485 -178.9906 0.68 0.1588 -179.7664 179.6934 -0.2318 0.8125 -179.6181 -178.7101 0.8592 -0.4959 179.7468 179.4292 -0.3281 0.0082 179.7654 -179.5604 0.1968 104.6755 -72.38 -76.5636 106.381 -177.4501 1.5529 -0.6562 178.3467 175.6414 -4.9644 -3.4468 175.9474 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 179 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 9741 LenP2D= 31114. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 179 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00294 0.00680 0.00985 0.01276 0.01326 0.01451 0.01478 0.01674 0.01781 0.01867 0.01924 0.01974 0.02030 0.02032 0.02053 0.02068 0.02081 0.02082 0.02093 0.02101 0.02103 0.02107 0.02110 0.02114 0.02114 0.02120 0.02135 0.02761 0.02951 0.04361 0.04397 0.05593 0.13367 0.14819 0.15957 0.15984 0.15990 0.15997 0.15999 0.16000 0.16000 0.16005 0.16007 0.16031 0.16076 0.18585 0.21199 0.21998 0.22003 0.22013 0.22851 0.22983 0.23470 0.23487 0.24121 0.24343 0.24848 0.24978 0.24985 0.25089 0.25549 0.29892 0.31923 0.32926 0.33367 0.33639 0.34051 0.34183 0.34227 0.34283 0.34599 0.34679 0.34863 0.34927 0.34947 0.35094 0.35324 0.37049 0.41016 0.41446 0.41653 0.42061 0.42436 0.43595 0.44249 0.44637 0.45392 0.45698 0.45749 0.45908 0.46385 0.47255 0.48133 0.49568 0.53748 0.59064 0.80375 0.97613 1.00296 RFO step: Lambda=-8.69271486D-07. 1 2 3 0.00147546 0.00000320 0.00000000 0.00000161 0.00000077 0.00000077 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 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 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 2.40649 2.39844 2.65255 1.88101 2.36752 2.68239 2.64164 1.93396 2.83660 2.68454 2.68775 2.68617 2.69283 2.84137 2.68644 2.68613 2.66170 2.06834 2.64724 2.06844 2.06146 2.07446 2.66858 2.06917 2.66174 2.06934 2.67234 2.07018 2.67689 2.07005 2.07075 2.82814 2.57639 2.07326 2.80439 2.07110 1.91002 2.24315 2.01392 2.02492 2.15377 2.06034 2.06688 2.14942 2.04604 2.08768 2.08704 2.09014 2.10601 2.14224 2.05902 2.07991 2.12125 2.09025 2.07110 2.10765 2.06532 2.11020 2.08253 2.08700 2.11366 2.10005 2.09195 2.09118 2.09877 2.09451 2.08926 2.10309 2.06480 2.11527 2.09709 2.09099 2.09509 2.09475 2.09402 2.09441 2.09246 2.09492 2.09577 2.17040 2.09670 2.01607 2.19709 1.99966 2.08255 2.10550 2.15430 2.02275 2.14109 1.92312 2.21896 0.00498 -3.13876 -0.06424 3.08744 3.13241 0.00091 -0.04642 3.09964 3.03982 -0.09731 -2.64633 0.49500 0.42297 -2.71889 3.08184 -0.02245 0.01279 -3.09150 -3.09927 0.03534 -0.02630 3.10832 3.13498 -0.00541 -0.01693 3.12587 3.13553 -0.00226 0.00365 -3.13414 -2.60036 0.47246 0.54149 -2.66887 3.08252 -0.02018 0.01048 -3.09222 -3.10036 0.03386 -0.02501 3.10921 0.00864 -3.13418 3.11332 -0.02949 0.01832 -3.12708 -3.11612 0.02167 0.01009 -3.12581 3.11291 -0.02299 0.01890 -3.12796 -3.11511 0.02122 -0.01639 3.13389 3.11950 -0.01341 0.00193 3.13483 -3.13440 -0.00150 2.56655 -0.47914 -0.57931 2.65819 -3.08599 0.01585 -0.04444 3.05740 3.13739 -0.00646 0.03268 -3.11117 0.00010 0.00004 0.00002 0.00001 -0.00003 -0.00003 -0.00004 0.00000 -0.00007 -0.00002 0.00004 -0.00002 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00010 -0.00003 -0.00002 -0.00001 -0.00001 -0.00006 0.00003 0.00003 -0.00002 0.00002 0.00000 -0.00008 0.00006 0.00002 0.00004 0.00001 -0.00005 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00002 -0.00002 -0.00003 0.00002 0.00000 0.00010 -0.00010 0.00002 0.00001 -0.00001 -0.00001 0.00011 -0.00011 0.00013 -0.00009 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00011 -0.00010 0.00010 0.00010 0.00001 0.00001 0.00000 0.00000 0.00010 -0.00011 0.00010 -0.00011 -0.00009 -0.00021 -0.00017 -0.00007 -0.00007 0.00010 0.00022 -0.00004 0.00012 0.00003 -0.00005 -0.00005 0.00000 0.00007 -0.00001 0.00007 0.00006 0.00001 0.00010 0.00001 -0.00001 -0.00002 0.00004 0.00001 0.00000 0.00001 0.00002 0.00000 0.00004 0.00001 0.00001 0.00023 0.00010 -0.00009 0.00001 -0.00002 0.00014 -0.00031 -0.00001 0.00030 -0.00018 0.00017 0.00003 -0.00010 0.00003 0.00007 0.00011 0.00025 -0.00036 -0.00004 0.00008 -0.00001 -0.00001 -0.00004 0.00006 0.00000 0.00003 -0.00003 -0.00003 0.00010 -0.00007 -0.00005 0.00008 -0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00005 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00024 0.00027 -0.00002 -0.00031 -0.00006 0.00035 0.00022 -0.00023 0.00000 0.00026 -0.00015 -0.00012 0.00142 -0.00150 -0.00017 -0.00039 0.00019 -0.00003 0.00096 -0.00243 0.00059 -0.00280 0.00080 0.00060 0.00114 0.00094 0.00011 -0.00006 -0.00024 -0.00040 0.00001 -0.00026 0.00032 0.00005 0.00001 0.00031 0.00024 0.00054 0.00006 0.00008 -0.00016 -0.00014 -0.00089 -0.00028 -0.00069 -0.00008 0.00046 0.00039 -0.00017 -0.00023 -0.00024 -0.00040 0.00035 0.00020 -0.00004 -0.00035 0.00012 -0.00018 -0.00013 -0.00015 0.00015 0.00013 -0.00011 -0.00009 -0.00005 -0.00003 -0.00025 -0.00026 -0.00010 -0.00011 0.00021 0.00004 0.00019 0.00002 -0.00003 0.00014 -0.00002 0.00015 -0.00371 -0.00361 -0.00048 -0.00037 -0.00008 -0.00029 -0.00021 -0.00042 0.00170 -0.00139 0.00189 -0.00119 0.00031 0.00043 0.00029 0.00014 0.00015 -0.00018 -0.00051 0.00010 -0.00039 -0.00011 0.00018 0.00006 0.00003 -0.00026 0.00000 -0.00010 -0.00011 0.00002 -0.00017 -0.00004 0.00006 0.00000 -0.00006 -0.00001 0.00004 -0.00006 -0.00004 -0.00001 -0.00007 -0.00003 -0.00003 -0.00048 -0.00005 0.00011 -0.00016 0.00002 -0.00044 0.00045 0.00016 -0.00054 0.00026 -0.00017 -0.00008 -0.00006 0.00014 -0.00009 -0.00007 -0.00046 0.00052 -0.00012 0.00009 0.00001 0.00005 0.00006 -0.00011 0.00002 -0.00021 0.00019 0.00005 -0.00026 0.00022 0.00004 -0.00017 0.00013 -0.00002 -0.00001 0.00003 -0.00002 0.00008 -0.00006 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 -0.00002 -0.00003 0.00005 0.00061 -0.00061 0.00001 0.00013 0.00048 -0.00066 -0.00048 0.00044 0.00005 -0.00055 0.00036 0.00019 0.00064 -0.00057 0.00096 0.00103 -0.00068 -0.00061 0.00221 0.00031 0.00388 0.00198 -0.00265 -0.00244 -0.00237 -0.00216 0.00053 0.00065 0.00026 0.00038 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0.00002 -0.00017 0.00015 -0.00001 -0.00009 0.00010 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00004 0.00036 -0.00034 -0.00001 -0.00018 0.00043 -0.00030 -0.00025 0.00021 0.00005 -0.00029 0.00020 0.00007 0.00206 -0.00207 0.00079 0.00064 -0.00049 -0.00064 0.00317 -0.00212 0.00447 -0.00083 -0.00184 -0.00184 -0.00123 -0.00122 0.00064 0.00059 0.00002 -0.00003 -0.00065 -0.00040 -0.00006 0.00019 -0.00043 -0.00073 -0.00027 -0.00057 0.00038 0.00030 0.00023 0.00015 0.00041 0.00064 0.00040 0.00063 0.00003 -0.00012 -0.00021 -0.00036 -0.00009 -0.00008 0.00012 0.00013 0.00015 0.00045 0.00019 0.00050 -0.00006 0.00001 -0.00032 -0.00024 0.00017 0.00004 0.00032 0.00019 0.00001 0.00010 0.00000 0.00009 -0.00004 0.00000 0.00009 0.00013 -0.00005 -0.00009 -0.00014 -0.00018 -0.00248 -0.00181 0.00258 0.00325 0.00090 0.00109 0.00024 0.00043 0.00170 -0.00266 0.00152 -0.00284 2.40671 2.39866 2.65267 1.88107 2.36760 2.68231 2.64135 1.93402 2.83633 2.68446 2.68788 2.68618 2.69285 2.84118 2.68643 2.68609 2.66165 2.06837 2.64717 2.06841 2.06151 2.07444 2.66857 2.06917 2.66178 2.06929 2.67233 2.07017 2.67686 2.07003 2.07073 2.82789 2.57645 2.07328 2.80424 2.07110 1.90971 2.24329 2.01407 2.02469 2.15386 2.06034 2.06684 2.14927 2.04622 2.08766 2.08708 2.08993 2.10617 2.14209 2.05919 2.07991 2.12128 2.09026 2.07106 2.10767 2.06514 2.11036 2.08255 2.08683 2.11380 2.10004 2.09186 2.09128 2.09878 2.09449 2.08928 2.10307 2.06483 2.11526 2.09709 2.09100 2.09507 2.09477 2.09400 2.09441 2.09244 2.09490 2.09581 2.17076 2.09636 2.01606 2.19691 2.00009 2.08225 2.10525 2.15450 2.02281 2.14081 1.92333 2.21903 0.00704 -3.14082 -0.06345 3.08808 3.13193 0.00027 -0.04324 3.09752 3.04429 -0.09814 -2.64818 0.49316 0.42173 -2.72012 3.08247 -0.02186 0.01281 -3.09152 -3.09993 0.03494 -0.02637 3.10850 3.13455 -0.00614 -0.01720 3.12530 3.13590 -0.00196 0.00388 -3.13399 -2.59996 0.47310 0.54190 -2.66823 3.08255 -0.02031 0.01027 -3.09258 -3.10046 0.03378 -0.02489 3.10935 0.00878 -3.13373 3.11351 -0.02899 0.01826 -3.12706 -3.11644 0.02143 0.01026 -3.12577 3.11323 -0.02280 0.01891 -3.12785 -3.11512 0.02131 -0.01643 3.13388 3.11959 -0.01328 0.00188 3.13475 -3.13455 -0.00168 2.56407 -0.48095 -0.57672 2.66144 -3.08509 0.01694 -0.04420 3.05783 3.13909 -0.00912 0.03420 -3.11402 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000130 0.000037 0.006500 0.001476 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.960636e-06 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 1 2 3 3 4 5 5 5 6 6 6 7 7 8 9 9 10 10 11 11 12 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 8 19 22 35 22 7 19 29 8 10 11 12 13 9 14 15 12 23 13 24 25 26 16 27 17 28 18 30 18 31 32 20 21 33 22 34 1.2735 1.2692 1.4037 0.9954 1.2528 1.4195 1.3979 1.0234 1.5011 1.4206 1.4223 1.4215 1.425 1.5036 1.4216 1.4214 1.4085 1.0945 1.4009 1.0946 1.0909 1.0978 1.4122 1.095 1.4085 1.095 1.4141 1.0955 1.4165 1.0954 1.0958 1.4966 1.3634 1.0971 1.484 1.096 -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 = -0.0001|-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 = 0.0001|-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 22 7 7 19 8 8 10 5 5 12 1 1 6 8 8 14 6 6 12 6 6 13 7 7 10 7 7 11 9 9 16 9 9 17 14 14 18 15 15 18 16 16 17 2 2 5 19 19 21 20 20 22 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 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 21 21 21 22 22 22 35 19 29 29 10 11 11 12 13 13 6 9 9 14 15 15 12 23 23 13 24 24 10 25 25 11 26 26 16 27 27 17 28 28 18 30 30 18 31 31 17 32 32 5 20 20 21 33 33 22 34 34 4 21 21 109.4359 128.5231 115.3891 116.0195 123.4022 118.0488 118.4236 123.1527 117.2295 119.6153 119.5785 119.7561 120.6655 122.7415 117.973 119.1702 121.5386 119.7624 118.6654 120.7594 118.334 120.9054 119.3202 119.5761 121.1037 120.324 119.8596 119.816 120.2507 120.0063 119.7057 120.4982 118.3042 121.1962 120.1541 119.805 120.04 120.0201 119.9782 120.0009 119.8889 120.0302 120.079 124.3547 120.1322 115.5126 125.8838 114.5721 119.3214 120.6365 123.4321 115.8953 122.6757 110.1869 127.1373 -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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 35 35 19 19 29 29 7 7 29 29 10 10 11 11 8 8 11 11 8 8 10 10 5 5 13 13 5 5 12 12 1 1 6 6 8 8 15 15 8 8 14 14 6 6 23 23 6 6 24 24 9 9 27 27 9 9 28 28 14 14 30 30 15 15 31 31 2 2 5 5 19 19 33 33 20 20 34 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 22 22 7 7 7 7 19 19 19 19 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 4 21 12 13 12 13 2 20 2 20 1 9 1 9 12 23 12 23 13 24 13 24 10 25 10 25 11 26 11 26 14 15 14 15 16 27 16 27 17 28 17 28 7 25 7 25 7 26 7 26 18 30 18 30 18 31 18 31 17 32 17 32 16 32 16 32 21 33 21 33 22 34 22 34 3 4 3 0.285 -179.8375 -3.6806 176.8974 179.4741 0.0522 -2.6594 177.5963 174.1691 -5.5752 -151.6237 28.3612 24.2341 -155.781 176.5761 -1.2864 0.7329 -177.1297 -177.5754 2.0251 -1.507 178.0934 179.6212 -0.3098 -0.9701 179.0989 179.6524 -0.1297 0.2091 -179.573 -148.9899 27.07 31.0252 -152.9149 176.6155 -1.1564 0.6007 -177.1711 -177.6378 1.9401 -1.433 178.1448 0.4948 -179.5753 178.3801 -1.6899 1.0495 -179.1683 -178.5406 1.2416 0.5781 -179.0958 178.3567 -1.3173 1.0826 -179.2187 -178.4828 1.2159 -0.9392 179.5584 178.734 -0.7684 0.1106 179.6128 -179.588 -0.0858 147.0523 -27.453 -33.1918 152.303 -176.8139 0.9083 -2.5461 175.1761 179.7593 -0.3701 1.8722 -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 = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 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 0 282.1861999999998 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,20,21,9,6,7,19,22,8,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:35O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s1s6;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s2s5;s19;s20;s3s4s21;s10;s11;s12;s13;s14;s15;s5;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.558130 0.000000 11.322284 5.577067 0.000000 11.518637 5.212177 2.243165 0.000000 6.397657 2.316926 5.360808 5.169006 0.000000 2.361265 5.227912 9.371561 9.398161 4.229171 0.000000 5.006271 2.931610 6.688557 6.599399 1.430849 2.799355 0.000000 1.214750 6.627235 10.817324 10.887900 5.719267 1.491516 4.290226 0.000000 2.366157 7.078810 11.766451 11.715277 6.594076 2.558631 5.186220 1.497743 0.000000 3.592764 4.156919 8.831224 8.797155 3.745823 1.401993 2.417017 2.532911 2.994724 0.000000 2.836430 5.284194 8.705801 8.753326 3.704187 1.406124 2.419685 2.488246 3.797443 2.425846 0.000000 4.760978 2.818542 7.521932 7.425106 2.486088 2.429701 1.405383 3.809212 4.372235 1.394055 2.806034 0.000000 4.213239 4.323778 7.378217 7.375724 2.425650 2.430561 1.412860 3.777364 4.958494 2.806168 1.391310 2.446432 0.000000 3.517340 6.847621 11.857491 11.551094 6.583503 3.075380 5.267278 2.523520 1.401657 3.164710 4.266475 4.373062 5.228346 0.000000 2.931721 8.111229 12.775898 12.863822 7.758260 3.718093 6.353790 2.497216 1.401945 4.072786 4.946431 5.460105 6.142921 2.429641 0.000000 4.703221 7.693523 12.934196 12.555469 7.732446 4.425915 6.478014 3.801388 2.421488 4.312070 5.655189 5.451448 6.569789 1.397205 2.799980 0.000000 4.286559 8.829371 13.774557 13.766110 8.749011 4.892403 7.383899 3.785006 2.422780 5.011693 6.183103 6.350856 7.315919 2.801499 1.397704 2.424769 0.000000 5.012573 8.640279 13.847936 13.622945 8.737278 5.177840 7.437264 4.292391 2.795022 5.110189 6.479131 6.346717 7.498550 2.422799 2.421734 1.399464 1.398622 0.000000 7.491251 1.210969 4.813605 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4.913636 10.361832 15.024375 15.169095 10.045623 5.976440 8.657374 4.680499 3.448527 6.310837 7.181722 7.695896 8.420598 3.924904 2.173897 3.442775 1.095422 2.181357 10.760533 12.240997 12.942059 14.424228 5.665769 7.253684 8.161489 9.344310 5.019418 2.523192 10.686731 4.348811 0.000000 6.125889 9.912312 15.139815 14.909564 9.994262 6.380856 8.705117 5.436050 3.934520 6.348337 7.685541 7.590803 8.735845 3.441924 3.439566 2.179816 2.182505 1.095795 10.496671 11.982996 12.895006 14.340136 5.547471 7.982082 7.845736 9.728598 4.342707 4.355843 10.738629 2.510983 2.513480 0.000000 9.729899 2.639030 4.037973 2.638405 3.368045 7.447976 4.673006 8.939469 9.671004 6.617883 7.063763 5.215216 5.775958 9.348107 10.972602 10.379479 11.854984 11.586406 2.192945 1.097123 2.127777 2.676565 7.216202 7.948237 4.760345 5.795952 8.451688 11.371960 3.536200 10.357245 12.861361 12.419680 0.000000 8.587066 4.020439 2.469682 3.366193 2.813348 6.731878 4.052706 8.167127 9.288418 6.380584 5.915189 5.148572 4.561531 9.416095 10.483905 10.686755 11.630753 11.725355 2.860016 2.169428 1.095981 2.196390 7.250575 6.535139 5.232815 4.165173 8.672506 10.592799 2.268470 10.967565 12.554710 12.709986 3.125308 0.000000 11.969270 6.751245 0.995386 2.414059 6.115408 10.166445 7.449158 11.600353 12.729100 9.799685 9.275163 8.512846 7.906528 12.796202 13.938680 14.038307 15.079054 15.127829 5.773764 4.418378 3.238051 1.972539 10.636038 9.789540 8.444432 7.331303 11.991131 14.037335 5.512012 14.233938 16.009839 16.091346 4.627692 3.457219 0.000000 0.9413719 0.0818197 0.0764520 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= 226 227 227 227 227 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 9681 LenP2D= 30857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.74D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1009.54933391790 -1008.91432057337 0.635013344533 -1008.41026192610 0.504058647270 -1009.77473404286 -1.364472116761 -1009.89779706643 -0.123063023571 -1009.94266648788 -0.044869421449 -1009.96934185901 -0.026675371128 -1009.97078642201 -0.001444563008 -1009.97093577592 -0.000149353904 -1009.97096876440 -0.000032988479 -1009.97097457601 -0.000005811608 -1009.97116569411 -0.000191118100 -1009.97116241423 0.000003279877 -1009.97116638764 -0.000003973411 -1009.97116641927 -0.000000031633 -1009.97116645051 -0.000000031240 -1009.97116645706 -0.000000006545 -1009.97116645768 -0.000000000626 -1009.97116645770 -0.000000000016 -1009.97116645774 -0.000000000037 -1009.97116646 20 1.006288202010e+03 -5.413455166715e+03 1.869324521297e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.37981869e-01 -4.24651304e-02 1.97259979e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025420609 -0.075200798 0.009919596 0.027680783 0.057710312 -0.040644565 -0.009639206 -0.022420141 -0.022005995 -0.025113458 0.045131968 0.051018039 0.006040775 0.001904039 -0.003774397 0.008294199 -0.001869131 0.002609987 -0.020074562 -0.000374585 0.003852490 -0.020805666 0.063458807 -0.009028672 -0.006281275 -0.007095737 -0.000859035 0.004579694 0.006329414 -0.003015729 0.000359760 -0.010267019 0.005963864 -0.002439428 0.013841277 -0.010491488 0.000810888 -0.000918647 -0.000199588 -0.006709790 0.004561585 0.004550183 0.004777504 -0.007623637 -0.004307084 -0.000211674 0.008804775 0.005803065 0.006984067 -0.003927881 -0.006624450 0.007124624 0.009016559 -0.001347520 -0.023712297 -0.060015636 0.041781641 0.019520076 0.017746365 0.014906046 -0.017615655 -0.014886803 -0.008594862 0.022984339 -0.028083040 -0.033542304 0.000354069 0.000230044 -0.000135845 0.001247260 0.000408725 -0.000487469 0.000284667 -0.004264696 0.002531277 -0.005165266 -0.002804006 0.003139287 -0.002788400 0.000439429 0.001797811 -0.000767051 -0.002420150 -0.000548369 -0.001792018 0.002762708 -0.001606644 -0.000135917 0.003883094 0.002421650 0.003264480 -0.000423073 -0.003017674 0.002806720 0.003174687 -0.000747937 -0.005535155 -0.001115651 -0.002597516 0.001746317 0.001812804 0.001120600 0.004505986 0.002494042 0.002161609 0.075200798 0.018220082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1009.99381169166 -1009.99384743000 -0.000035738343 -1009.99384574747 0.000001682538 -1009.99384776581 -0.000002018347 -1009.99384776683 -0.000000001020 -1009.99384778690 -0.000000020070 -1009.99384778826 -0.000000001356 -1009.99384778837 -0.000000000114 -1009.99384778842 -0.000000000050 -1009.99384778842 0.000000000005 -1009.99384779 10 1.005152914992e+03 -5.375226067797e+03 1.850793116950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=469255379. IVT= 203120 IEndB= 203120 NGot= 939524096 MDV= 477803206 LenX= 477803206 LenY= 477742249 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.830623 -18.785354 -18.767425 -18.753258 -14.073159 -10.060055 -10.037276 -9.991268 -9.981485 -9.960644 -9.960145 -9.931795 -9.929126 -9.927657 -9.926397 -9.926188 -9.922102 -9.922070 -9.921083 -9.919591 -9.918204 -9.916724 -1.034634 -0.979580 -0.955441 -0.946959 -0.893057 -0.798012 -0.788848 -0.766219 -0.716856 -0.699410 -0.694473 -0.687095 -0.658525 -0.614886 -0.588168 -0.578965 -0.560054 -0.554508 -0.533094 -0.516497 -0.512712 -0.487681 -0.478173 -0.456653 -0.440410 -0.432192 -0.422986 -0.418997 -0.416258 -0.409994 -0.409372 -0.398799 -0.394827 -0.386413 -0.384575 -0.377195 -0.372519 -0.360673 -0.355593 -0.351484 -0.344399 -0.327956 -0.326399 -0.314247 -0.310057 -0.298984 -0.290716 -0.280228 -0.255563 -0.248821 -0.239764 -0.238661 -0.232952 -0.221842 -0.204365 -0.136704 -0.104187 -0.062202 -0.057164 -0.047761 -0.033990 -0.000785 0.014453 0.024675 0.031510 0.076941 0.080524 0.092706 0.095531 0.103699 0.111771 0.121752 0.123106 0.129080 0.134981 0.142218 0.144359 0.148364 0.157355 0.159016 0.166770 0.174006 0.189047 0.195414 0.205439 0.210302 0.215118 0.224936 0.229980 0.237242 0.242028 0.245092 0.255413 0.259172 0.265899 0.274672 0.275503 0.279819 0.285517 0.290909 0.297716 0.304510 0.313415 0.321467 0.326169 0.331693 0.334822 0.341195 0.346528 0.350698 0.352779 0.355730 0.362829 0.363963 0.372831 0.376428 0.379938 0.386319 0.389735 0.397764 0.399296 0.403368 0.406257 0.412875 0.421835 0.423390 0.430401 0.441861 0.448442 0.451722 0.454200 0.471439 0.482450 0.483460 0.494079 0.500371 0.512122 0.526383 0.529635 0.552451 0.554197 0.573488 0.583249 0.594834 0.604006 0.609846 0.621714 0.623494 0.628581 0.636457 0.648953 0.660819 0.670713 0.688710 0.702616 0.726796 0.736676 0.746111 0.755248 0.773861 0.776143 0.792411 0.804006 0.814006 0.842403 0.855367 0.858715 0.876667 0.895182 0.902276 0.910121 0.915892 0.926729 0.937816 0.943973 0.954669 0.977309 0.985289 1.008829 1.025573 1.032025 1.047173 1.068362 1.096199 1.110698 1.121260 1.152878 1.167086 1.197208 1.251605 1.256754 1.288986 1.291421 1.322951 1.363796 1.400839 1.460250 1.483740 1.540596 1.658593 1.676315 1.688266 22.240779 22.294532 22.402574 22.424186 22.503519 22.527324 22.541994 22.552764 22.557978 22.592539 22.636625 22.663125 22.665665 22.677305 22.716002 22.763259 22.767466 31.470833 41.432739 41.511928 41.526237 41.545625 29.116184 29.117229 29.117263 29.117237 22.044425 15.957809 15.957513 15.954989 15.956768 15.953124 15.955395 15.954182 15.953207 15.954006 15.953532 15.954296 15.956048 15.954392 15.953950 15.955770 15.955615 15.954561 2.512050 2.448290 2.849875 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13255 0.85915 0.97511 0.87638 1.33033 1.06859 0.96103 0.43864 0.23077 0.35611 1.13254 0.85915 0.97645 0.86721 1.27814 1.07038 1.01903 0.40547 0.27398 0.35706 1.13238 0.85936 0.95527 0.89216 1.05710 1.12384 1.25963 0.27138 0.35908 0.51539 1.13256 0.85914 0.97974 0.85126 1.22184 1.12717 1.02038 0.36416 0.30434 0.36743 1.15915 0.83109 0.82532 0.75131 0.97848 1.01750 1.12206 0.16041 0.19696 0.41004 1.17435 0.81388 0.75178 0.46373 0.90079 0.89394 0.81376 -0.09007 -0.15565 0.11766 1.17441 0.81406 0.76752 0.31799 0.81165 0.92296 0.82960 -0.11535 -0.12327 0.10454 1.17459 0.81369 0.78619 0.40930 0.92855 0.86731 0.68135 0.06114 0.06418 0.21000 1.17437 0.81388 0.75334 0.45647 0.89480 0.89267 0.81542 -0.07185 -0.12951 0.10567 1.17440 0.81390 0.75286 0.58910 0.93343 0.88630 0.78566 0.09030 0.12947 0.20862 1.17440 0.81399 0.75508 0.56143 0.91584 0.91187 0.77779 0.05343 0.17908 0.20720 1.17434 0.81404 0.74999 0.56402 0.91089 0.91648 0.80078 0.03521 0.17939 0.21338 1.17433 0.81407 0.74485 0.57428 0.93248 0.88223 0.81623 0.17601 0.11305 0.22907 1.17440 0.81397 0.75432 0.56478 0.92140 0.88380 0.80043 0.17658 0.06851 0.21318 1.17441 0.81400 0.75564 0.56079 0.88573 0.92859 0.78802 0.06038 0.17620 0.21590 1.17441 0.81414 0.75506 0.52608 0.89143 0.91210 0.80262 -0.00955 0.16849 0.20151 1.17441 0.81413 0.75487 0.53462 0.91572 0.89118 0.79901 0.14741 -0.00274 0.20307 1.17444 0.81414 0.75846 0.53694 0.90796 0.90230 0.78303 0.10610 0.08203 0.16380 1.17451 0.81413 0.79252 0.24082 0.90615 0.82396 0.76876 0.05286 0.08737 0.14817 1.17447 0.81394 0.76453 0.56999 0.90863 0.96415 0.70744 0.06509 0.08027 0.20117 1.17441 0.81409 0.76092 0.51471 0.88585 0.94961 0.77308 0.07007 0.08600 0.24493 1.17465 0.81400 0.80916 0.22282 0.91362 0.79243 0.73390 0.12840 0.06569 0.16665 0.51435 0.21430 0.51013 0.21417 0.50503 0.18470 0.51457 0.25965 0.51539 0.21763 0.51114 0.21745 0.49503 0.18164 0.51534 0.25180 0.51532 0.25141 0.51535 0.25089 0.50239 0.21226 0.50934 0.23249 0.47161 0.14139 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.228661 -0.239406 -0.425592 -0.228031 -0.452328 0.315829 0.495894 0.003700 0.294743 -0.364054 -0.350096 -0.358525 -0.456587 -0.371371 -0.359651 -0.236285 -0.231680 -0.229206 0.190747 -0.249672 -0.273669 0.178668 0.271347 0.275692 0.310277 0.225786 0.266976 0.271418 0.323331 0.232859 0.233272 0.233755 0.285351 0.258164 0.387005 0.00000 -3.57400203e-01 -3.27787781e-01 4.55818828e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9084 -0.8332 1.1586 1.6916 -108.8150 -134.6291 -127.7057 34.7272 -6.2333 0.7432 14.9016 -10.9125 -3.9891 34.7272 -6.2333 0.7432 29.2533 -24.3517 -17.6764 18.7789 -78.2542 -44.4325 -2.3948 -17.8017 10.7236 15.0014 -13175.3569 -1386.5950 -294.9691 1410.3452 -95.5398 101.8190 54.5604 61.6797 39.8224 -2858.6113 -2655.0117 -260.8840 45.4576 20.1782 -37.4067 0 -1009.9938478 3.06E-9 7.902E-5 11.0789744,-8.1131951,-2.9657793,25.8188229,-4.6343001,0.5525861 C01 [X(C17H13N1O4)] -0.3574002 -0.3277878 0.4558188 @ 0.000034759 -0.000089000 0.000013480 0.000008138 -0.000059110 -0.000219636 -0.000000681 -0.000040422 0.000115670 0.000020416 -0.000060411 0.000161117 -0.000011686 0.000003285 -0.000097935 0.000087247 0.000015554 -0.000046067 0.000001957 -0.000030859 -0.000020534 -0.000090999 0.000133649 0.000020715 0.000005907 -0.000041420 -0.000017841 -0.000003344 -0.000020954 0.000023897 -0.000069335 -0.000017074 0.000019456 -0.000004681 0.000002894 0.000010898 0.000015055 -0.000018040 0.000020493 -0.000008979 -0.000011230 0.000001486 -0.000017547 -0.000009159 -0.000006570 -0.000002973 0.000007219 0.000008063 0.000014132 0.000023720 0.000001220 0.000009204 -0.000000227 -0.000017181 0.000051945 0.000137447 0.000501723 0.000028843 0.000071083 -0.000110754 -0.000040213 -0.000091521 0.000097954 0.000004011 0.000099315 -0.000405468 0.000010223 0.000010530 -0.000002569 0.000018588 0.000004686 -0.000007009 -0.000021554 0.000011467 -0.000012950 0.000003062 0.000005544 -0.000010933 -0.000009748 0.000002838 -0.000009835 0.000004905 0.000007444 0.000001160 -0.000003383 -0.000014736 -0.000029603 0.000001787 0.000002351 -0.000007982 -0.000005368 -0.000000043 -0.000002965 -0.000004463 -0.000002385 0.000000762 0.000002178 -0.000031122 0.000000456 -0.000017231 -0.000005303 0.000018101 -0.000010175 0.000003993 0.000009180 282.1861999999998 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,20,21,9,6,7,19,22,8,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:35O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s1s6;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s2s5;s19;s20;s3s4s21;s10;s11;s12;s13;s14;s15;s5;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000250358 EM64L-G09RevD.01 10-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C17H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,20,21,9,6,7,19,22,8,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:35O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s1s6;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s2s5;s19;s20;s3s4s21;s10;s11;s12;s13;s14;s15;s5;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10616.inp" -scrdir="/scratch/" chk=000250358-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 000250358 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000504 0.000081 0.057806 0.019323 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -5.432855e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1509.2861594198 246 580 246 77 77 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 35 35 35 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 0 282.1861999999998 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,20,21,9,6,7,19,22,8,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:35O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s1s6;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s2s5;s19;s20;s3s4s21;s10;s11;s12;s13;s14;s15;s5;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.721219 0.000000 10.979551 5.948388 0.000000 11.596347 5.158250 2.332109 0.000000 6.430958 2.359538 5.170437 5.228699 0.000000 2.400423 5.361879 9.181299 9.492601 4.265754 0.000000 5.059970 2.999282 6.482109 6.645934 1.419459 2.847827 0.000000 1.273460 6.780188 10.611002 10.988780 5.763529 1.501066 4.346924 0.000000 2.404808 7.325414 11.747461 11.907034 6.718746 2.610788 5.315542 1.503588 0.000000 3.663664 4.276766 8.831958 8.862772 3.765192 1.420599 2.442398 2.572769 3.111620 0.000000 2.845739 5.389545 8.294360 8.836615 3.720973 1.422294 2.451265 2.506778 3.851468 2.442230 0.000000 4.829669 2.920192 7.562903 7.476332 2.498451 2.468862 1.421459 3.862286 4.508476 1.408513 2.834836 0.000000 4.227704 4.399403 6.930401 7.449991 2.428260 2.454246 1.424984 3.805566 5.038690 2.815479 1.400858 2.460299 0.000000 3.654327 6.974215 11.840051 11.729481 6.684130 3.111356 5.367999 2.567852 1.421601 3.162989 4.372611 4.415678 5.340711 0.000000 2.860018 8.573941 12.949786 13.189338 8.005289 3.840417 6.596606 2.507240 1.421438 4.358804 5.010364 5.766765 6.267124 2.451786 0.000000 4.815924 7.949005 13.094587 12.846876 7.927095 4.507902 6.661306 3.853303 2.457200 4.414508 5.784754 5.602737 6.729195 1.412152 2.825947 0.000000 4.246038 9.374473 14.098081 14.183841 9.061964 5.034842 7.679445 3.811992 2.456962 5.329569 6.278173 6.711196 7.481646 2.829482 1.408531 2.450078 0.000000 5.056895 9.096189 14.167468 14.027814 9.029848 5.307165 7.709753 4.340423 2.838727 5.354437 6.605920 6.643233 7.682718 2.449543 2.446841 1.414144 1.416548 0.000000 7.566448 1.269201 4.914250 4.435466 1.397898 5.284474 2.537852 6.773584 7.547551 4.473241 4.977550 3.069857 3.771609 7.343722 8.829440 8.459446 9.768656 9.605368 0.000000 8.862472 2.399520 3.646233 2.940329 2.448681 6.654669 3.823557 8.153491 8.999523 5.939600 6.167462 4.545147 4.843684 8.810260 10.284212 9.931310 11.251103 11.093366 1.496586 0.000000 9.203177 3.614100 2.368600 2.452931 2.979368 7.178555 4.365923 8.658330 9.666551 6.660989 6.478079 5.327580 5.100647 9.640128 10.913259 10.844993 11.982773 11.954075 2.547639 1.363367 0.000000 10.649694 4.826288 1.403667 1.252839 4.440642 8.652486 5.838052 10.130758 11.144986 8.137260 7.907908 6.791566 6.518919 11.092681 12.396675 12.281021 13.462281 13.411487 3.895302 2.474500 1.484020 0.000000 3.998246 4.701470 9.681454 9.573813 4.651230 2.181688 3.428234 2.806787 2.816851 1.094520 3.437408 2.158916 3.909567 2.688886 3.930808 3.731854 4.696998 4.616404 5.145990 6.638714 7.460074 8.919799 0.000000 2.526978 6.430961 8.820856 9.551975 4.602919 2.167660 3.449706 2.672464 4.108132 3.427662 1.094570 3.929037 2.176142 4.815684 5.102860 6.201094 6.426420 6.896079 5.926476 7.016070 7.189713 8.567951 4.333963 0.000000 5.788498 2.208435 7.537457 7.174889 2.746638 3.460064 2.177450 4.751327 5.178646 2.182068 3.925618 1.090879 3.447099 4.904328 6.386137 5.919676 7.185777 6.984507 2.782024 4.261455 5.225514 6.627845 2.497378 5.019759 0.000000 4.889043 4.905979 6.375558 7.128738 2.639299 3.446684 2.189358 4.673524 5.983698 3.913235 2.167190 3.454927 1.097756 6.327280 7.174660 7.721969 8.427115 8.668860 4.033420 4.811822 4.812739 6.127874 5.007293 2.508995 4.353934 0.000000 3.979370 6.168091 11.052895 10.845837 5.889168 2.825300 4.647372 2.800431 2.185585 2.705411 3.950596 3.754120 4.720588 1.094960 3.446262 2.173841 3.924026 3.439110 6.513932 7.953805 8.827912 10.255267 2.438780 4.524690 4.232211 5.692911 0.000000 2.549597 9.036229 13.042513 13.465728 8.282286 4.089278 6.873818 2.671092 2.166954 4.795471 5.090153 6.175216 6.400152 3.434864 1.095048 3.920568 2.186534 3.447451 9.192564 10.608489 11.119248 12.597568 4.505321 5.023292 6.870537 7.229138 4.339193 0.000000 6.736570 3.229607 4.559484 4.927473 1.023410 4.762978 2.075560 6.224085 7.310426 4.517951 3.931374 3.379061 2.533528 7.361726 8.588268 8.655029 9.713709 9.745921 2.063165 2.530761 2.627592 4.014785 5.485516 4.631982 3.751526 2.293609 6.566794 8.790737 0.000000 5.768997 7.976744 13.318005 12.885986 8.169094 5.176464 7.004574 4.739003 3.448206 4.902667 6.402891 5.920206 7.205852 2.175350 3.921306 1.095491 3.443413 2.179670 8.573307 10.014854 11.021210 12.416225 4.208676 6.893887 6.101862 8.190620 2.499364 5.015775 8.928289 0.000000 4.913636 10.361832 15.024374 15.169095 10.045624 5.976440 8.657375 4.680499 3.448527 6.310837 7.181722 7.695896 8.420598 3.924904 2.173897 3.442775 1.095422 2.181358 10.760533 12.240997 12.942059 14.424228 5.665769 7.253684 8.161489 9.344310 5.019419 2.523192 10.686732 4.348812 0.000000 6.125889 9.912313 15.139815 14.909565 9.994263 6.380857 8.705118 5.436051 3.934521 6.348338 7.685541 7.590803 8.735846 3.441924 3.439566 2.179816 2.182504 1.095796 10.496672 11.982997 12.895006 14.340136 5.547471 7.982082 7.845737 9.728599 4.342708 4.355843 10.738629 2.510983 2.513481 0.000000 9.729899 2.639030 4.037973 2.638405 3.368045 7.447977 4.673006 8.939469 9.671004 6.617882 7.063763 5.215216 5.775959 9.348108 10.972602 10.379480 11.854984 11.586407 2.192945 1.097123 2.127778 2.676565 7.216202 7.948237 4.760345 5.795952 8.451688 11.371960 3.536200 10.357246 12.861361 12.419681 0.000000 8.587065 4.020439 2.469682 3.366192 2.813348 6.731878 4.052706 8.167127 9.288418 6.380584 5.915189 5.148572 4.561531 9.416095 10.483906 10.686756 11.630753 11.725355 2.860016 2.169429 1.095980 2.196390 7.250575 6.535140 5.232815 4.165173 8.672506 10.592799 2.268470 10.967566 12.554710 12.709986 3.125309 0.000000 11.969270 6.751245 0.995386 2.414059 6.115408 10.166446 7.449157 11.600354 12.729101 9.799685 9.275163 8.512847 7.906529 12.796203 13.938681 14.038307 15.079054 15.127830 5.773765 4.418379 3.238051 1.972539 10.636038 9.789540 8.444432 7.331303 11.991132 14.037335 5.512012 14.233939 16.009839 16.091347 4.627692 3.457220 0.000000 C17H13NO4 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 0 282.1861999999998 AuxInfo=1/0/N:18,16,17,14,15,10,11,12,13,20,21,9,6,7,19,22,8,5,2,3,4,1/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1,21.1,22.1/rA:35O1O1OO1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;s1s6;s8;s6;s6;s7s10;s7s11;s9;s9;s14;s15;s16s17;s2s5;s19;s20;s3s4s21;s10;s11;s12;s13;s14;s15;s5;s16;s17;s18;s20;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9413718 0.0818197 0.0764520 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= 12561 NPrTT= 65481 LenC2= 9681 LenP2D= 30857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.74D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 226 226 226 226 226 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1009.57261089572 -1009.55327106417 0.019339831548 -1008.56687964540 0.986391418768 -1009.72637099243 -1.159491347034 -1009.85312101774 -0.126750025304 -1009.79857746946 0.054543548279 -1009.96158748864 -0.163010019177 -1009.99167895822 -0.030091469586 -1009.99308923040 -0.001410272175 -1009.99364977294 -0.000560542541 -1009.99372097664 -0.000071203700 -1009.99373940929 -0.000018432649 -1009.99375400943 -0.000014600140 -1009.99376060348 -0.000006594056 -1009.99382401572 -0.000063412232 -1009.99382305355 0.000000962163 -1009.99382440864 -0.000001355084 -1009.99382444689 -0.000000038253 -1009.99382450245 -0.000000055563 -1009.99382451036 -0.000000007912 -1009.99382451050 -0.000000000137 -1009.99382451052 -0.000000000015 -1009.99382451057 -0.000000000055 -1009.99382451 23 1.005153039819e+03 -5.375226304877e+03 1.850793281127e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255783. IVT= 203524 IEndB= 203524 NGot= 939524096 MDV= 477802802 LenX= 477802802 LenY= 477741845 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469062882. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 1.02D+03 1.74D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.31D+02 2.49D+00. 105 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.14D-01 1.05D-01. 105 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 7.01D-04 2.92D-03. 92 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.22D-07 2.83D-05. 16 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 7.40D-12 2.43D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 2.20D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 531 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.197 6.666 204.400 14.632 -3.747 100.392 642.234 -9.299 517.119 42.044 -6.365 176.718 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2647.100S 2018-02-10T15:28:01.000+01:00 -18.83062 -18.78535 -18.76742 -18.75326 -14.07316 -10.06005 -10.03727 -9.99127 -9.98149 -9.96064 -9.96014 -9.93180 -9.92912 -9.92766 -9.92639 -9.92618 -9.92210 -9.92207 -9.92108 -9.91959 -9.91820 -9.91672 -1.03463 -0.97958 -0.95544 -0.94696 -0.89306 -0.79801 -0.78884 -0.76622 -0.71685 -0.69941 -0.69447 -0.68709 -0.65852 -0.61489 -0.58817 -0.57896 -0.56005 -0.55451 -0.53309 -0.51649 -0.51271 -0.48768 -0.47817 -0.45665 -0.44041 -0.43219 -0.42299 -0.41900 -0.41626 -0.40999 -0.40937 -0.39880 -0.39483 -0.38641 -0.38457 -0.37719 -0.37252 -0.36067 -0.35559 -0.35148 -0.34440 -0.32796 -0.32640 -0.31425 -0.31006 -0.29898 -0.29072 -0.28023 -0.25556 -0.24882 -0.23976 -0.23866 -0.23295 -0.22184 -0.20437 -0.13670 -0.10418 -0.06220 -0.05716 -0.04776 -0.03399 -0.00079 0.01445 0.02468 0.03151 0.07694 0.08052 0.09272 0.09553 0.10370 0.11178 0.12176 0.12311 0.12908 0.13498 0.14222 0.14436 0.14837 0.15736 0.15902 0.16679 0.17400 0.18905 0.19542 0.20545 0.21032 0.21512 0.22494 0.23000 0.23726 0.24204 0.24510 0.25542 0.25919 0.26590 0.27468 0.27552 0.27983 0.28552 0.29092 0.29773 0.30453 0.31342 0.32149 0.32619 0.33169 0.33483 0.34121 0.34653 0.35069 0.35279 0.35572 0.36284 0.36396 0.37283 0.37644 0.37994 0.38632 0.38974 0.39776 0.39930 0.40339 0.40626 0.41287 0.42184 0.42339 0.43041 0.44186 0.44846 0.45172 0.45420 0.47143 0.48244 0.48345 0.49408 0.50037 0.51213 0.52639 0.52963 0.55245 0.55419 0.57350 0.58324 0.59483 0.60401 0.60984 0.62172 0.62349 0.62858 0.63647 0.64900 0.66079 0.67072 0.68871 0.70262 0.72680 0.73667 0.74611 0.75525 0.77387 0.77614 0.79241 0.80400 0.81399 0.84240 0.85537 0.85871 0.87665 0.89518 0.90227 0.91012 0.91591 0.92672 0.93781 0.94397 0.95467 0.97732 0.98530 1.00884 1.02559 1.03203 1.04721 1.06837 1.09623 1.11070 1.12125 1.15290 1.16710 1.19722 1.25162 1.25675 1.28900 1.29141 1.32297 1.36382 1.40084 1.46025 1.48373 1.54059 1.65860 1.67632 1.68827 22.24078 22.29454 22.40258 22.42419 22.50352 22.52733 22.54200 22.55277 22.55798 22.59254 22.63663 22.66313 22.66567 22.67731 22.71600 22.76326 22.76747 31.47083 41.43274 41.51193 41.52624 41.54562 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 O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.228669 -0.239427 -0.425597 -0.228028 -0.452375 0.315866 0.495965 0.003681 0.294701 -0.364011 -0.350143 -0.358599 -0.456566 -0.371339 -0.359606 -0.236310 -0.231690 -0.229205 0.190771 -0.249650 -0.273669 0.178658 0.271324 0.275711 0.310280 0.225794 0.266987 0.271403 0.323333 0.232864 0.233278 0.233748 0.285354 0.258155 0.387008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.228669 -0.239427 -0.038589 -0.228028 -0.129042 0.315866 0.495965 0.003681 0.294701 -0.092687 -0.074432 -0.048319 -0.230772 -0.104352 -0.088203 -0.003446 0.001589 0.004543 0.190771 0.035704 -0.015513 0.178658 0.00000 3.64180164e-01 3.56830960e-01 4.27752607e-01 4.12197125e+02 6.66620874e+00 2.04399887e+02 1.46323592e+01 -3.74748408e+00 1.00391506e+02 -5.7679 -0.0007 -0.0001 0.0008 1.6398 5.1577 17.2431 32.3628 39.9214 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.2090 32.3002 39.9169 51.8918 56.7533 61.6549 95.7282 115.5576 146.0704 155.0462 159.9283 179.5053 207.7813 229.7240 265.0155 314.6948 354.8715 372.9036 387.2070 402.5989 416.1869 429.1195 476.9928 510.0133 539.1968 566.3936 585.2684 605.9726 613.8125 630.1669 646.9981 659.3370 667.3608 684.5514 704.1753 720.7523 733.1288 752.9396 801.0175 837.1886 843.9545 859.8963 876.8026 893.5981 914.5506 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