Gaussian 09 GINC-KIMIK2024 CBGUSER 000294685 EM64L-G09RevD.01 17-Apr-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 254.13479999999987 0 1 AuxInfo=1/0/N:15,17,19,14,12,16,10,9,11,18,13,8,6,7,4,1,5,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30O1O1OO1O1NNNC3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;;s6s8;s9;s1s7s10;s10;s2s6s7;s12;s6;s4s8s14;s7;s3s5s12;s3;s8;s14;s15;s15;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32257.inp" -scrdir="/scratch/" chk=000294685.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 000294685 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 12 12 14 14 15 15 15 17 17 17 19 19 19 11 13 18 19 16 18 9 13 15 11 13 17 9 16 20 10 11 12 14 18 16 21 22 23 24 25 26 27 28 29 30 1.2115 1.213 1.3702 1.4567 1.2081 1.2038 1.3997 1.4537 1.4862 1.4483 1.4028 1.4911 1.3865 1.4708 1.0275 1.4107 1.4582 1.4328 1.3594 1.513 1.4448 1.0941 1.1031 1.1146 1.103 1.1041 1.1035 1.1076 1.0946 1.0949 1.0958 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 13 11 11 13 9 9 16 6 6 8 9 9 11 1 1 7 10 10 14 2 2 6 12 12 16 6 6 6 22 22 23 4 4 8 7 7 7 25 25 26 3 3 5 3 3 3 28 28 29 3 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 13 15 15 13 17 17 16 20 20 8 10 10 11 12 12 7 10 10 14 18 18 6 7 7 16 21 21 22 23 24 23 24 24 8 14 14 25 26 27 26 27 27 5 12 12 28 29 30 29 30 30 116.2379 122.0805 121.4256 116.4937 125.3025 118.3114 116.3806 122.8655 121.0816 116.0528 119.6317 120.3016 120.0666 121.3486 118.1566 120.4944 117.4127 127.4562 115.1306 122.3699 119.9131 117.6948 119.1285 125.0434 115.827 121.9682 122.7227 115.3091 111.259 109.6626 111.2527 106.9093 110.637 106.928 114.3242 131.1071 114.5687 110.6734 110.3432 109.6284 108.7715 108.9974 108.3786 124.1316 108.1688 127.5392 110.3151 102.3694 108.3472 112.2625 111.0781 112.0708 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 18 18 18 13 13 15 15 9 9 15 15 9 9 9 13 13 13 13 13 17 17 11 11 17 17 11 11 11 13 13 13 16 16 20 20 9 9 20 20 6 6 8 8 9 9 12 12 9 9 11 11 10 10 18 18 10 10 14 14 12 12 21 21 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 14 18 18 19 19 19 9 9 9 9 13 13 13 13 15 15 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 17 17 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 16 16 16 16 5 12 28 29 30 8 10 8 10 2 7 2 7 22 23 24 22 23 24 1 10 1 10 2 6 2 6 25 26 27 25 26 27 6 10 6 10 4 14 4 14 11 12 11 12 1 7 1 7 14 18 14 18 16 21 16 21 3 5 3 5 4 8 4 8 8.2605 -176.0427 -49.8693 -169.5237 71.9206 -179.9584 0.1169 -0.1112 179.9641 179.9934 -0.3756 0.1392 179.7701 -61.8622 -179.925 61.9931 117.9931 -0.0696 -118.1516 -178.8703 0.8853 2.0165 -178.2278 179.4446 -0.1617 -1.427 178.9668 -142.5804 96.9736 -22.3175 38.2275 -82.2185 158.4904 -179.8557 0.0692 0.0658 179.9906 179.5435 -0.4997 -0.3816 179.5751 0.682 -179.5528 -179.2423 0.5229 178.5968 -1.1299 -1.1629 179.1103 -0.6901 177.552 179.0772 -2.6807 0.2394 -179.8572 -178.0398 1.8636 91.5179 -92.9747 -90.1589 85.3485 -179.7105 0.3418 0.3794 -179.5683 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 158 180 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8343 LenP2D= 27523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.19D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 158 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00194 0.00552 0.00905 0.01010 0.01053 0.01166 0.01315 0.01347 0.01406 0.01635 0.01671 0.01756 0.01936 0.02038 0.02092 0.03416 0.04029 0.04431 0.04524 0.05057 0.07095 0.07348 0.07465 0.07673 0.10223 0.10677 0.13859 0.15552 0.15783 0.15977 0.16001 0.16004 0.16013 0.16046 0.16067 0.16138 0.16377 0.18070 0.23063 0.23758 0.24420 0.24900 0.24983 0.24997 0.24999 0.25035 0.25134 0.25429 0.25765 0.26966 0.27687 0.28945 0.31361 0.32159 0.32740 0.33188 0.33284 0.33339 0.33352 0.33398 0.33641 0.34023 0.34174 0.34259 0.34319 0.34388 0.36418 0.37577 0.37659 0.38270 0.39921 0.40529 0.42708 0.43367 0.44576 0.45883 0.48464 0.51048 0.52233 0.78190 0.98830 1.00428 1.04781 RFO step: Lambda=-4.63050275D-07. 1 2 3 0.00146839 0.00000164 0.00000000 0.00000142 0.00000047 0.00000047 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 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 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 2.39132 2.38247 2.62056 2.80451 2.39059 2.36039 2.62833 2.70466 2.79420 2.71466 2.64536 2.80238 2.59837 2.73300 1.93662 2.66266 2.76326 2.72790 2.61777 2.85850 2.74556 2.06312 2.08853 2.07790 2.08837 2.08233 2.08229 2.07681 2.08367 2.07595 2.08353 2.01220 2.12183 2.11740 2.04393 2.19092 2.06708 2.02510 2.18375 2.11535 1.98402 2.07216 2.12366 2.08737 2.09027 2.06255 2.12994 2.09949 2.17195 2.01171 2.11990 2.09475 2.06842 2.11437 2.14217 2.02662 2.12487 2.12411 2.03417 1.93762 1.86690 1.93692 1.89736 1.92570 1.89756 2.06609 2.22960 1.98747 1.91892 1.91992 1.87072 1.89426 1.93159 1.92860 2.17950 1.92205 2.17884 1.92926 1.82907 1.89803 1.94406 1.91790 1.94347 0.19428 -3.02447 -0.97704 -3.07345 1.12986 -3.13911 0.00363 0.00915 -3.13128 -3.12761 0.02186 0.00757 -3.12614 -1.08355 3.13216 1.06483 2.06443 -0.00305 -2.07037 3.10154 -0.03208 -0.02497 3.12460 -3.13985 -0.00628 -0.01302 3.12056 -2.09707 2.10098 0.00348 1.05818 -1.02695 -3.12446 3.12942 -0.01330 0.00070 3.14116 -3.12817 0.02070 0.00140 -3.13292 -0.04476 3.12770 3.09800 -0.01272 -3.07680 0.05644 0.03269 -3.11725 0.03065 -3.12766 -3.07933 0.04554 -0.02297 3.12919 3.13510 0.00407 1.36313 -1.85559 -1.79470 1.26978 -3.13556 -0.00205 -0.00401 3.12950 -0.00005 -0.00023 -0.00015 0.00008 -0.00002 0.00012 0.00010 -0.00008 -0.00005 -0.00003 0.00020 -0.00004 0.00003 0.00007 -0.00003 -0.00006 0.00011 0.00012 -0.00002 0.00010 0.00008 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00006 0.00004 0.00007 -0.00011 0.00005 -0.00007 0.00002 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00003 -0.00003 0.00005 -0.00002 -0.00002 0.00009 -0.00007 0.00005 0.00002 -0.00007 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00010 -0.00004 -0.00006 0.00000 -0.00001 0.00002 0.00001 -0.00002 0.00000 0.00006 0.00000 -0.00006 -0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00008 -0.00020 -0.00037 0.00007 -0.00002 0.00000 0.00007 -0.00001 0.00000 -0.00015 0.00036 -0.00004 0.00002 0.00016 -0.00005 -0.00015 0.00027 0.00027 -0.00006 0.00025 0.00016 0.00002 -0.00001 -0.00006 0.00000 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00003 0.00007 0.00009 -0.00010 0.00002 0.00014 -0.00010 -0.00004 -0.00006 -0.00014 0.00020 -0.00022 0.00006 0.00016 -0.00002 -0.00002 0.00004 -0.00003 0.00011 -0.00008 -0.00015 0.00011 0.00004 0.00015 0.00004 -0.00020 0.00020 0.00015 -0.00035 0.00000 -0.00004 0.00004 -0.00006 0.00014 -0.00009 0.00032 -0.00018 -0.00014 0.00013 -0.00003 0.00004 0.00003 -0.00032 0.00016 0.00032 -0.00010 -0.00018 -0.00012 -0.00008 -0.00002 0.00001 0.00018 0.00002 -0.00014 0.00036 0.00007 0.00017 0.00020 0.00004 -0.00002 0.00001 -0.00004 0.00010 0.00009 0.00012 0.00012 -0.00009 0.00001 0.00012 -0.00012 -0.00002 0.00009 -0.00017 -0.00029 -0.00011 -0.00023 0.00007 0.00008 0.00001 0.00002 0.00341 0.00332 0.00313 0.00347 0.00338 0.00318 -0.00013 -0.00008 0.00001 0.00006 0.00009 0.00017 -0.00004 0.00003 -0.00022 -0.00003 -0.00027 -0.00009 0.00023 0.00035 0.00003 0.00016 0.00015 -0.00024 0.00034 -0.00005 -0.00005 -0.00010 0.00033 0.00029 0.00062 0.00114 0.00024 0.00076 -0.00002 -0.00010 0.00003 -0.00005 0.00001 -0.00013 -0.00022 0.00024 -0.00004 0.00007 0.00024 -0.00021 -0.00006 -0.00002 0.00020 -0.00004 0.00010 -0.00004 -0.00003 -0.00009 0.00000 -0.00001 -0.00007 0.00011 0.00008 0.00002 0.00001 0.00005 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00002 -0.00004 0.00030 0.00010 0.00030 -0.00039 0.00005 -0.00009 0.00004 -0.00002 -0.00007 0.00010 0.00010 -0.00007 -0.00003 0.00007 0.00010 -0.00015 0.00018 -0.00016 -0.00002 -0.00007 -0.00015 0.00023 -0.00012 0.00022 -0.00009 0.00006 0.00012 -0.00018 0.00006 -0.00001 0.00001 -0.00007 0.00007 -0.00007 0.00008 -0.00006 -0.00002 -0.00004 -0.00003 0.00012 0.00010 -0.00009 -0.00007 0.00004 0.00025 -0.00031 -0.00001 0.00022 -0.00009 -0.00002 -0.00002 -0.00007 -0.00025 -0.00049 0.00076 0.00066 0.00067 -0.00025 -0.00006 -0.00024 -0.00006 -0.00014 -0.00034 -0.00014 -0.00034 -0.00001 0.00005 0.00014 -0.00001 0.00005 0.00014 0.00034 0.00033 0.00024 0.00023 -0.00002 0.00019 0.00008 0.00029 -0.00137 -0.00146 -0.00143 -0.00146 -0.00155 -0.00152 0.00025 0.00007 0.00006 -0.00012 -0.00043 -0.00019 -0.00025 -0.00002 0.00062 0.00010 0.00081 0.00029 -0.00073 -0.00072 -0.00019 -0.00019 -0.00053 -0.00051 -0.00106 -0.00104 0.00041 0.00039 0.00040 0.00037 0.00199 0.00177 0.00201 0.00179 0.00021 -0.00005 0.00023 -0.00003 -0.00008 -0.00034 -0.00059 0.00031 -0.00006 0.00007 0.00030 -0.00023 -0.00006 -0.00017 0.00056 -0.00007 0.00013 0.00012 -0.00008 -0.00024 0.00027 0.00026 -0.00013 0.00037 0.00024 0.00005 0.00000 -0.00001 0.00000 0.00002 -0.00005 0.00000 0.00001 0.00001 -0.00001 0.00037 0.00019 0.00019 -0.00038 0.00019 -0.00020 0.00000 -0.00008 -0.00022 0.00030 -0.00012 -0.00001 0.00013 0.00005 0.00008 -0.00012 0.00015 -0.00005 -0.00010 -0.00023 -0.00005 0.00027 0.00003 0.00026 -0.00029 0.00026 0.00028 -0.00054 0.00006 -0.00005 0.00005 -0.00013 0.00021 -0.00016 0.00039 -0.00023 -0.00016 0.00009 -0.00006 0.00016 0.00013 -0.00040 0.00008 0.00036 0.00015 -0.00048 -0.00013 0.00014 -0.00011 -0.00001 0.00015 -0.00005 -0.00039 -0.00013 0.00083 0.00083 0.00087 -0.00021 -0.00007 -0.00023 -0.00010 -0.00004 -0.00025 -0.00002 -0.00023 -0.00010 0.00006 0.00025 -0.00013 0.00003 0.00023 0.00017 0.00004 0.00013 0.00000 0.00006 0.00027 0.00010 0.00031 0.00204 0.00187 0.00170 0.00200 0.00183 0.00166 0.00012 -0.00001 0.00007 -0.00006 -0.00034 -0.00003 -0.00029 0.00002 0.00040 0.00007 0.00053 0.00021 -0.00050 -0.00037 -0.00016 -0.00003 -0.00039 -0.00076 -0.00072 -0.00109 0.00036 0.00029 0.00073 0.00066 0.00261 0.00291 0.00225 0.00254 0.00019 -0.00015 0.00026 -0.00008 2.39124 2.38213 2.61997 2.80482 2.39053 2.36046 2.62863 2.70443 2.79414 2.71449 2.64593 2.80230 2.59849 2.73312 1.93654 2.66242 2.76353 2.72816 2.61764 2.85887 2.74580 2.06316 2.08853 2.07789 2.08837 2.08235 2.08224 2.07681 2.08368 2.07596 2.08353 2.01257 2.12202 2.11760 2.04355 2.19111 2.06688 2.02510 2.18367 2.11513 1.98432 2.07204 2.12364 2.08751 2.09031 2.06263 2.12982 2.09964 2.17190 2.01161 2.11967 2.09470 2.06869 2.11440 2.14243 2.02633 2.12513 2.12438 2.03363 1.93768 1.86685 1.93698 1.89723 1.92591 1.89740 2.06648 2.22936 1.98731 1.91901 1.91986 1.87088 1.89439 1.93118 1.92868 2.17986 1.92220 2.17836 1.92912 1.82921 1.89792 1.94405 1.91806 1.94342 0.19389 -3.02460 -0.97621 -3.07262 1.13073 -3.13932 0.00356 0.00892 -3.13138 -3.12766 0.02161 0.00756 -3.12636 -1.08366 3.13221 1.06508 2.06430 -0.00302 -2.07015 3.10171 -0.03204 -0.02485 3.12460 -3.13979 -0.00601 -0.01292 3.12086 -2.09502 2.10285 0.00518 1.06019 -1.02512 -3.12279 3.12954 -0.01332 0.00077 3.14110 -3.12850 0.02067 0.00111 -3.13290 -0.04436 3.12777 3.09853 -0.01252 -3.07731 0.05607 0.03253 -3.11728 0.03026 -3.12842 -3.08006 0.04445 -0.02260 3.12948 3.13583 0.00473 1.36573 -1.85268 -1.79245 1.27232 -3.13537 -0.00220 -0.00375 3.12942 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000226 0.000046 0.008268 0.001469 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.864765e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 3 3 4 5 6 6 6 7 7 7 8 8 8 9 10 10 12 12 14 14 15 15 15 17 17 17 19 19 19 11 13 18 19 16 18 9 13 15 11 13 17 9 16 20 10 11 12 14 18 16 21 22 23 24 25 26 27 28 29 30 1.2654 1.2607 1.3867 1.4841 1.265 1.2491 1.3909 1.4312 1.4786 1.4365 1.3999 1.483 1.375 1.4462 1.0248 1.409 1.4623 1.4435 1.3853 1.5127 1.4529 1.0918 1.1052 1.0996 1.1051 1.1019 1.1019 1.099 1.1026 1.0985 1.1026 -DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 18 9 9 13 11 11 13 9 9 16 6 6 8 9 9 11 1 1 7 10 10 14 2 2 6 12 12 16 6 6 6 22 22 23 4 4 8 7 7 7 25 25 26 3 3 5 3 3 3 28 28 29 3 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 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 19 13 15 15 13 17 17 16 20 20 8 10 10 11 12 12 7 10 10 14 18 18 6 7 7 16 21 21 22 23 24 23 24 24 8 14 14 25 26 27 26 27 27 5 12 12 28 29 30 29 30 30 115.2906 121.5721 121.3181 117.1088 125.5305 118.4348 116.0295 125.1195 121.2007 113.6762 118.7259 121.6765 119.5976 119.7635 118.1753 122.0366 120.2922 124.4436 115.2625 121.4614 120.0201 118.5118 121.1443 122.7373 116.1168 121.746 121.7024 116.5491 111.0175 106.9656 110.9775 108.7109 110.3345 108.7223 118.3784 127.7465 113.8736 109.9459 110.0036 107.1842 108.5333 110.6718 110.5005 124.8762 110.1253 124.8384 110.5383 104.798 108.7491 111.3865 109.8877 111.3527 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 19 19 18 18 18 13 13 15 15 9 9 15 15 9 9 9 13 13 13 13 13 17 17 11 11 17 17 11 11 11 13 13 13 16 16 20 20 9 9 20 20 6 6 8 8 9 9 12 12 9 9 11 11 10 10 18 18 10 10 14 14 12 12 21 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 14 14 14 18 18 19 19 19 9 9 9 9 13 13 13 13 15 15 15 15 15 15 11 11 11 11 13 13 13 13 17 17 17 17 17 17 9 9 9 9 16 16 16 16 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 18 18 18 18 16 16 16 5 12 28 29 30 8 10 8 10 2 7 2 7 22 23 24 22 23 24 1 10 1 10 2 6 2 6 25 26 27 25 26 27 6 10 6 10 4 14 4 14 11 12 11 12 1 7 1 7 14 18 14 18 16 21 16 21 3 5 3 5 4 8 4 11.1312 -173.2895 -55.9805 -176.0957 64.7362 -179.858 0.2082 0.5244 -179.4094 -179.1991 1.2526 0.4339 -179.1144 -62.0831 179.4594 61.0103 118.2828 -0.1747 -118.6237 177.7051 -1.8379 -1.4309 179.0262 -179.9002 -0.3598 -0.7458 178.7946 -120.1531 120.3775 0.1992 60.6294 -58.8399 -179.0182 179.3025 -0.7622 0.0402 179.9754 -179.2307 1.1858 0.0803 -179.5032 -2.5645 179.2042 177.5023 -0.729 -176.2877 3.2337 1.8731 -178.6055 1.756 -179.2019 -176.4328 2.6093 -1.3158 179.2892 179.6281 0.2331 78.1013 -106.3173 -102.8286 72.7528 -179.6543 -0.1177 -0.2297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.13479999999987 AuxInfo=1/0/N:15,17,19,14,12,16,10,9,11,18,13,8,6,7,4,1,5,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30O1O1OO1O1NNNC3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;;s6s8;s9;s1s7s10;s10;s2s6s7;s12;s6;s4s8s14;s7;s3s5s12;s3;s8;s14;s15;s15;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598199 0.000000 3.041478 6.913075 0.000000 6.368098 6.965000 5.427140 0.000000 3.111667 7.074550 2.275440 5.576500 0.000000 4.083557 2.302442 5.552109 4.662669 5.732268 0.000000 2.276170 2.322382 4.814306 6.285091 4.943720 2.420326 0.000000 4.814374 4.710823 4.922420 2.255301 5.100322 2.408425 4.195644 0.000000 3.643046 3.579540 4.457827 3.540399 4.633286 1.399732 2.809306 1.386451 0.000000 2.396440 4.095276 3.220389 4.089369 3.368077 2.437642 2.453073 2.423287 1.410746 0.000000 1.211531 3.654109 3.429615 5.547289 3.549391 2.875872 1.448273 3.765798 2.501392 1.458194 0.000000 2.934842 5.526708 2.336620 3.607252 2.440881 3.729680 3.784469 2.782203 2.439381 1.432753 2.509878 0.000000 3.586582 1.213001 5.750857 5.996830 5.910292 1.453686 1.402832 3.755307 2.496763 2.883627 2.532514 4.315841 0.000000 4.292322 6.322040 3.125388 2.417030 3.233888 4.227621 4.899610 2.453142 2.827896 2.446652 3.767592 1.359364 5.151587 0.000000 5.567696 2.720594 6.883850 4.899427 7.076371 1.486157 3.763443 2.860791 2.517366 3.809508 4.361505 4.956165 2.499875 5.158243 0.000000 5.161150 6.057929 4.431026 1.208053 4.582520 3.779932 5.154709 1.470803 2.509726 2.891440 4.349202 2.452570 5.006156 1.444824 4.328603 0.000000 2.723899 2.783200 5.624123 7.763735 5.709662 3.778170 1.491090 5.686270 4.300071 3.824854 2.523726 5.030064 2.459704 6.248035 4.959403 6.618253 0.000000 2.695118 6.457124 1.370238 4.874748 1.203773 4.987287 4.373320 4.294677 3.829629 2.550335 2.928385 1.513044 5.260385 2.459470 6.326124 3.817632 5.300609 0.000000 3.677526 7.980249 1.456741 6.795406 2.712509 6.851437 5.759635 6.365485 5.834983 4.523274 4.420716 3.701682 6.864910 4.477484 8.234359 5.839217 6.283530 2.400954 0.000000 5.717221 4.838713 5.922479 2.426193 6.108247 2.630594 4.799343 1.027476 2.109223 3.361169 4.605471 3.809059 4.080848 3.371801 2.500357 2.132233 6.265648 5.321276 7.371682 0.000000 5.002060 7.406510 3.226099 2.707988 3.278403 5.321028 5.893724 3.432916 3.921411 3.453482 4.665967 2.157098 6.227733 1.094149 6.214594 2.153210 7.182788 2.687181 4.392514 4.260219 0.000000 6.080417 3.464721 7.313104 4.683286 7.224473 2.148065 4.411208 2.882096 2.858030 4.182971 4.882804 5.184546 3.229416 5.220805 1.103058 4.261924 5.627703 6.589773 8.683383 2.348822 6.225436 0.000000 5.991517 2.213298 7.650054 6.013571 7.840421 2.136745 3.919469 3.954682 3.427660 4.574269 4.831171 5.841575 2.522246 6.180224 1.114582 5.425365 4.849323 7.123870 8.937362 3.607981 7.253692 1.781634 0.000000 6.068959 3.464967 7.005318 4.679051 7.483398 2.147946 4.409734 2.882265 2.858773 4.183752 4.877706 5.189094 3.230320 5.223964 1.103005 4.261255 5.634864 6.609042 8.392965 2.348558 6.229892 1.814107 1.781807 0.000000 3.673099 2.522218 6.403614 8.312585 6.715734 4.035848 2.145856 6.158338 4.800812 4.548836 3.373137 5.828266 2.622558 6.981325 4.998160 7.214075 1.104065 6.206047 7.081651 6.616679 7.954747 5.783872 4.686142 5.592601 0.000000 3.230318 3.088931 6.250570 8.211658 5.947387 4.222943 2.141307 6.142655 4.783838 4.341805 3.094898 5.512182 2.922006 6.716778 5.320939 7.079834 1.103530 5.736982 6.857655 6.693049 7.637736 5.824667 5.144610 6.144644 1.794676 0.000000 2.310185 3.821428 5.150727 8.098868 5.365967 4.537300 2.135376 6.167218 4.801466 4.035710 2.599164 5.026568 3.360078 6.331557 5.828952 6.913906 1.107644 4.998073 5.593808 6.860821 7.166599 6.517948 5.821099 6.415241 1.800558 1.793163 0.000000 4.360875 8.726962 2.104128 6.954178 2.539404 7.482896 6.490238 6.780003 6.373987 5.070211 5.094093 4.051273 7.580245 4.650863 8.848919 6.079699 7.049355 2.627537 1.094573 7.793264 4.352422 9.187085 9.606525 9.043905 7.922948 7.510853 6.391316 0.000000 4.397819 8.463797 2.001065 7.135571 3.737628 7.337132 6.331393 6.804305 6.340267 5.122834 5.066378 4.330154 7.378278 4.971643 8.665982 6.252408 6.846299 3.242841 1.094909 7.770491 4.837032 9.192985 9.367572 8.700422 7.529826 7.534743 6.126035 1.817963 0.000000 3.183778 7.664886 2.080362 7.442181 2.897302 6.831515 5.381679 6.716242 5.977669 4.601869 4.150842 4.062515 6.617173 5.069812 8.276028 6.393323 5.667363 2.755878 1.095828 7.724779 5.152932 8.768298 8.869664 8.533554 6.477910 6.191721 4.864063 1.806011 1.816960 0.000000 0.4879583 0.3414560 0.2119679 -14.09465 -14.07913 -14.07215 -10.06521 -10.04332 -10.03669 -10.03268 -10.02746 -9.96881 -9.95988 -9.94922 -9.94506 -9.94036 -9.92754 -1.03440 -1.02970 -1.00512 -1.00308 -0.95362 -0.94426 -0.88854 -0.86836 -0.79429 -0.73640 -0.68979 -0.67964 -0.67476 -0.62797 -0.61852 -0.60712 -0.56138 -0.53381 -0.52105 -0.51902 -0.48461 -0.47429 -0.46365 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AuxInfo=1/0/N:15,17,19,14,12,16,10,9,11,18,13,8,6,7,4,1,5,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30O1O1OO1O1NNNC3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;;s6s8;s9;s1s7s10;s10;s2s6s7;s12;s6;s4s8s14;s7;s3s5s12;s3;s8;s14;s15;s15;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680947 0.000000 2.904840 6.787032 0.000000 6.451585 7.052105 5.631259 0.000000 3.248763 7.304711 2.337539 5.539881 0.000000 4.130778 2.346152 5.460824 4.706572 5.859367 0.000000 2.344956 2.336226 4.660505 6.335286 5.150572 2.402501 0.000000 4.815357 4.725854 4.931398 2.330474 5.103926 2.379784 4.151405 0.000000 3.662286 3.609717 4.408154 3.614457 4.712772 1.390851 2.776737 1.374996 0.000000 2.415084 4.140766 3.153013 4.163613 3.467907 2.444995 2.448416 2.406185 1.409018 0.000000 1.265430 3.671073 3.323737 5.623804 3.740435 2.867085 1.436537 3.740560 2.483770 1.462254 0.000000 2.949454 5.582364 2.377956 3.672055 2.450914 3.740361 3.799405 2.770846 2.447430 1.443541 2.541932 0.000000 3.649903 1.260747 5.605716 6.027666 6.089489 1.431243 1.399865 3.705046 2.463212 2.880191 2.522011 4.322274 0.000000 4.330410 6.370097 3.302868 2.441622 3.182773 4.222848 4.914761 2.429675 2.832729 2.467821 3.809604 1.385265 5.145981 0.000000 5.608316 2.767274 6.792132 4.900307 7.170795 1.478629 3.745104 2.820884 2.501751 3.803799 4.345392 4.947001 2.482639 5.120963 0.000000 5.191567 6.072781 4.575738 1.265044 4.558854 3.747101 5.136972 1.446243 2.504042 2.903268 4.364551 2.479467 4.965023 1.452889 4.258791 0.000000 2.789136 2.745986 5.443144 7.808910 5.958190 3.746642 1.482955 5.633577 4.259284 3.814761 2.508293 5.045809 2.445560 6.267129 4.927717 6.598119 0.000000 2.703277 6.521033 1.386741 4.932467 1.249064 5.004659 4.408700 4.283469 3.837073 2.560633 2.977389 1.512654 5.283433 2.491494 6.324408 3.850287 5.346114 0.000000 3.510607 7.846070 1.484080 7.020348 2.762677 6.773380 5.605756 6.392856 5.801552 4.473957 4.319030 3.749807 6.726042 4.658833 8.157620 6.002048 6.084627 2.425689 0.000000 5.721071 4.847399 5.925403 2.465223 6.108563 2.597122 4.751351 1.024815 2.097811 3.344661 4.576987 3.794486 4.025199 3.334920 2.451374 2.081398 6.206169 5.306900 7.395011 0.000000 5.029477 7.452188 3.474247 2.715392 3.150902 5.313960 5.908017 3.415766 3.924228 3.467474 4.706332 2.168043 6.220346 1.091755 6.174568 2.172732 7.204335 2.710768 4.649610 4.228345 0.000000 6.091473 3.514431 7.250050 4.656363 7.307695 2.140101 4.385506 2.839216 2.842136 4.173585 4.853443 5.172415 3.212442 5.170660 1.105204 4.174738 5.591392 6.593884 8.631728 2.294203 6.172900 0.000000 5.993632 2.207628 7.491581 5.999810 7.926059 2.084291 3.856356 3.891503 3.373397 4.529064 4.768628 5.799445 2.461734 6.118558 1.099579 5.336062 4.773024 7.088736 8.787293 3.547553 7.190094 1.791715 0.000000 6.118488 3.513537 6.899063 4.658649 7.522426 2.139538 4.394472 2.831509 2.834370 4.162627 4.864635 5.153356 3.214091 5.159089 1.105118 4.170925 5.608696 6.569814 8.310399 2.291752 6.160171 1.814283 1.791773 0.000000 3.552147 2.727951 5.917582 8.308657 6.763646 4.083198 2.127975 6.093957 4.746187 4.436604 3.232560 5.690809 2.737454 6.873360 5.110931 7.126892 1.101923 6.027309 6.543957 6.588274 7.826037 5.923476 4.819359 5.659294 0.000000 3.541000 2.713756 6.335596 8.287408 6.545315 4.063636 2.128683 6.077885 4.736907 4.447373 3.234534 5.710287 2.725467 6.876027 5.080934 7.113389 1.101898 6.067475 6.968805 6.563313 7.831795 5.610893 4.787944 5.908531 1.788937 0.000000 2.245943 3.819753 4.966000 8.098869 5.441348 4.492350 2.090448 6.075228 4.719571 3.953819 2.500783 4.960282 3.345371 6.285103 5.798895 6.847892 1.099002 4.943071 5.378016 6.774712 7.118309 6.420838 5.763377 6.444261 1.810263 1.808368 0.000000 4.315963 8.720416 2.136933 7.147710 2.637775 7.490093 6.468105 6.837623 6.404065 5.094232 5.108728 4.126757 7.557343 4.817580 8.846029 6.238539 7.009129 2.694008 1.102628 7.845450 4.568495 9.221210 9.547196 8.997947 7.545302 7.831613 6.291231 0.000000 4.133195 8.184326 2.059637 7.526389 3.817459 7.206081 6.038943 6.893284 6.304545 5.058333 4.873186 4.435650 7.122282 5.284965 8.550703 6.543562 6.445614 3.303520 1.098544 7.856129 5.282505 9.126741 9.144136 8.599317 6.734635 7.413957 5.760346 1.818240 0.000000 3.012560 7.570933 2.114241 7.584493 2.861758 6.764757 5.264490 6.703218 5.930159 4.540691 4.059296 4.061637 6.514607 5.165770 8.210555 6.480012 5.522799 2.730204 1.102559 7.711129 5.289561 8.686906 8.743185 8.491123 6.040381 6.343376 4.688139 1.805143 1.817816 0.000000 0.4760383 0.3440226 0.2109377 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9316 NPrTT= 48637 LenC2= 8346 LenP2D= 27491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.67D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -964.523219367051 -963.413944811842 1.109274555210 -964.314821546755 -0.900876734913 -964.919889138590 -0.605067591835 -964.935017778516 -0.015128639927 -965.009463930998 -0.074446152482 -965.011293052596 -0.001829121597 -965.011805906283 -0.000512853687 -965.011916068565 -0.000110162283 -965.011933838862 -0.000017770296 -965.011956480651 -0.000022641789 -965.011956268163 0.000000212488 -965.011956820804 -0.000000552641 -965.011956880603 -0.000000059799 -965.011956911380 -0.000000030776 -965.011956914492 -0.000000003112 -965.011956914639 -0.000000000147 -965.011956914657 -0.000000000018 -965.011956914631 0.000000000026 -965.011956915 19 9.615113656386e+02 -5.201215037399e+03 1.802691781629e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.18335557e+00 -1.58336101e-02 6.93718587e-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 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.053659657 -0.055929084 -0.003016512 0.064565298 -0.015750938 0.002401866 0.006322387 0.007733912 0.013917493 -0.029177990 0.079906073 0.001132576 -0.023188436 -0.021546831 -0.061221396 -0.002883323 0.001605511 -0.000038923 0.007650123 0.002832342 0.001623566 0.001443518 -0.028153174 -0.000814939 0.011017603 0.003115491 0.000485937 0.000041073 0.002927026 -0.000274346 0.053627307 0.046248561 0.003296445 0.001312905 -0.017543739 -0.003576853 -0.060773997 0.017499869 -0.002020372 -0.011183905 0.021149727 -0.000596102 0.006500079 -0.003504685 0.000285158 0.036165220 -0.056618333 0.000065948 -0.002434953 -0.003289790 0.002744678 0.025860900 0.023407973 0.045851733 -0.002100217 -0.001550279 0.006932329 -0.004299097 -0.000763676 -0.000244283 0.000967870 -0.001443682 -0.000088498 -0.002200918 0.001350443 -0.001006683 -0.011248475 -0.001536042 -0.000613086 -0.002328462 0.001289928 0.000846731 -0.001206164 0.004064856 -0.001700352 0.000456482 0.000572782 -0.000291526 0.000870534 0.006671054 -0.002102911 -0.004940559 -0.001936067 -0.002618906 -0.004538942 -0.005367186 0.001729119 -0.000636204 -0.005442040 -0.001087889 0.079906073 0.021598162 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -965.032084090136 -965.032103135934 -0.000019045798 -965.032102920897 0.000000215036 -965.032103229610 -0.000000308713 -965.032103257730 -0.000000028120 -965.032103269804 -0.000000012074 -965.032103270171 -0.000000000367 -965.032103270172 -0.000000000001 -965.032103270181 -0.000000000009 -965.032103270 9 9.607891667695e+02 -5.187332863655e+03 1.796057836658e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882009. IVT= 155986 IEndB= 155986 NGot= 939524096 MDV= 684473780 LenX= 684473780 LenY= 684428395 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= 22578 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13252 0.85915 0.97208 0.87570 1.19479 1.14155 1.03909 0.36058 0.30273 0.38058 1.13252 0.85917 0.97392 0.86017 1.03024 1.29216 1.05785 0.22642 0.42627 0.39386 1.13243 0.85926 0.95503 0.88824 1.18954 1.09976 1.12185 0.39342 0.30418 0.30581 1.13253 0.85916 0.97527 0.86044 1.29711 1.03816 1.03654 0.43373 0.22224 0.38308 1.13256 0.85911 0.97984 0.86089 1.09960 1.14816 1.12053 0.33483 0.38721 0.28766 1.15914 0.83106 0.81865 0.72349 0.95952 0.96652 1.17173 0.05116 0.11109 0.42487 1.15924 0.83098 0.82697 0.71846 0.96845 0.96801 1.14021 0.05731 0.12273 0.42982 1.15919 0.83102 0.83035 0.75552 1.00016 0.97745 1.13669 0.19967 0.08626 0.45509 1.17434 0.81393 0.76924 0.23427 0.86757 0.88851 0.80910 -0.05117 0.00022 0.16640 1.17413 0.81390 0.73662 0.50039 0.89884 0.88648 0.89203 -0.09574 -0.03509 0.26129 1.17448 0.81382 0.78475 0.25390 0.82534 0.91494 0.76294 0.03563 0.09340 0.16123 1.17438 0.81379 0.76402 0.39437 0.90337 0.93635 0.75176 -0.19879 -0.15004 0.20207 1.17443 0.81439 0.78931 0.14160 0.87133 0.83843 0.79932 0.04578 0.14201 0.15728 1.17430 0.81403 0.74745 0.59593 0.94755 0.89649 0.79763 0.23643 -0.01544 0.24004 1.17421 0.81435 0.73137 0.73441 0.88897 0.85446 0.95804 0.18316 0.13554 0.19008 1.17455 0.81404 0.79355 0.21735 0.82694 0.89842 0.76387 0.18332 0.06230 0.17163 1.17424 0.81434 0.73610 0.70715 0.96638 0.75821 0.96774 0.17196 0.08562 0.21591 1.17459 0.81378 0.79954 0.31159 0.82671 0.81359 0.80778 0.14228 0.12762 0.06162 1.17437 0.81433 0.75256 0.67629 0.86911 0.77780 0.98242 0.14345 0.10923 0.20052 0.48512 0.14950 0.50735 0.21931 0.50827 0.24375 0.49862 0.19831 0.50837 0.24426 0.50816 0.23876 0.50806 0.23777 0.50309 0.22196 0.50937 0.24687 0.51331 0.25530 0.50838 0.23313 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 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.258776 -0.252586 -0.249518 -0.238269 -0.210393 -0.217233 -0.222167 -0.431398 0.327591 -0.032852 0.179578 0.408719 0.226124 -0.434412 -0.664583 0.094038 -0.597661 0.120881 -0.500072 0.365381 0.273342 0.247984 0.303071 0.247365 0.253072 0.254173 0.274952 0.243762 0.231390 0.258498 0.00000 1.37154324e+00 -1.58960396e-01 8.10146962e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4861 -0.4040 2.0592 4.0690 -110.1699 -114.8996 -112.0059 16.0695 -8.6433 -3.3481 2.1886 -2.5411 0.3525 16.0695 -8.6433 -3.3481 -66.9151 -109.9701 -11.3132 57.1824 7.3970 21.2908 14.0962 -2.6882 9.6528 18.8878 -3650.1345 -2899.1887 -271.2349 133.0378 -124.2753 133.4913 57.0171 -10.1479 50.8181 -872.7639 -650.1064 -457.0492 -31.9598 -32.0732 -18.9785 0 -965.0321033 7.434E-9 8.774E-5 1.627149,-1.889255,0.262106,11.9472485,-6.4260605,-2.4892309 C01 [X(C11H11N3O5)] 1.3715432 -0.1589604 0.810147 @ 0.000039723 0.000028791 -0.000016615 -0.000214975 0.000084458 -0.000000310 0.000052635 0.000136613 -0.000171659 -0.000050523 -0.000030216 0.000018345 -0.000023787 -0.000004844 -0.000134661 0.000054460 -0.000026110 0.000013921 -0.000159276 -0.000057069 0.000002229 0.000052846 -0.000003931 0.000025526 -0.000137563 -0.000080150 -0.000012746 0.000149266 0.000157138 0.000015015 -0.000012559 -0.000201786 -0.000004660 -0.000062255 0.000074563 -0.000020929 0.000446412 0.000099977 -0.000011524 0.000013675 -0.000148342 0.000017411 -0.000006152 -0.000061239 -0.000004467 0.000022204 0.000202063 -0.000054807 -0.000031502 0.000039024 -0.000020057 -0.000078110 -0.000108819 0.000302573 -0.000016234 -0.000050204 0.000023342 0.000003726 -0.000045369 -0.000000034 0.000001439 0.000047049 0.000006632 0.000016231 -0.000011435 -0.000011374 -0.000011113 -0.000000785 -0.000000984 0.000018304 -0.000011836 0.000013917 -0.000024911 -0.000013135 -0.000000300 -0.000011872 -0.000000093 -0.000001264 0.000003373 -0.000014686 0.000010996 -0.000019431 0.000020808 0.000003351 -0.000013356 -0.000014138 0.000005732 -0.000000676 -0.000006296 0.000007404 254.13479999999987 AuxInfo=1/0/N:15,17,19,14,12,16,10,9,11,18,13,8,6,7,4,1,5,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30O1O1OO1O1NNNC3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;;s6s8;s9;s1s7s10;s10;s2s6s7;s12;s6;s4s8s14;s7;s3s5s12;s3;s8;s14;s15;s15;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000294685 EM64L-G09RevD.01 17-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H11N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 254.13479999999987 0 1 AuxInfo=1/0/N:15,17,19,14,12,16,10,9,11,18,13,8,6,7,4,1,5,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30O1O1OO1O1NNNC3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;;s6s8;s9;s1s7s10;s10;s2s6s7;s12;s6;s4s8s14;s7;s3s5s12;s3;s8;s14;s15;s15;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6029.inp" -scrdir="/scratch/" chk=000294685-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 000294685 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 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000485 0.000102 0.063516 0.014116 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.072819e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1465.4537761487 212 500 212 69 69 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 30 30 30 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 0 254.13479999999987 AuxInfo=1/0/N:15,17,19,14,12,16,10,9,11,18,13,8,6,7,4,1,5,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30O1O1OO1O1NNNC3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;;s6s8;s9;s1s7s10;s10;s2s6s7;s12;s6;s4s8s14;s7;s3s5s12;s3;s8;s14;s15;s15;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.680947 0.000000 2.904840 6.787031 0.000000 6.451585 7.052104 5.631258 0.000000 3.248763 7.304711 2.337539 5.539881 0.000000 4.130778 2.346152 5.460823 4.706572 5.859367 0.000000 2.344956 2.336226 4.660505 6.335286 5.150572 2.402501 0.000000 4.815357 4.725854 4.931398 2.330474 5.103927 2.379784 4.151405 0.000000 3.662286 3.609718 4.408154 3.614457 4.712773 1.390851 2.776737 1.374996 0.000000 2.415085 4.140766 3.153012 4.163612 3.467908 2.444995 2.448416 2.406184 1.409018 0.000000 1.265431 3.671073 3.323737 5.623804 3.740435 2.867084 1.436537 3.740560 2.483769 1.462254 0.000000 2.949454 5.582364 2.377956 3.672055 2.450914 3.740361 3.799405 2.770846 2.447430 1.443541 2.541931 0.000000 3.649903 1.260747 5.605716 6.027666 6.089489 1.431243 1.399866 3.705045 2.463212 2.880191 2.522011 4.322274 0.000000 4.330410 6.370097 3.302868 2.441622 3.182773 4.222848 4.914760 2.429676 2.832729 2.467820 3.809603 1.385265 5.145981 0.000000 5.608317 2.767275 6.792132 4.900307 7.170795 1.478630 3.745104 2.820884 2.501752 3.803799 4.345392 4.947001 2.482640 5.120964 0.000000 5.191567 6.072782 4.575737 1.265044 4.558854 3.747101 5.136972 1.446244 2.504042 2.903268 4.364550 2.479467 4.965023 1.452889 4.258791 0.000000 2.789136 2.745986 5.443143 7.808909 5.958189 3.746642 1.482955 5.633577 4.259284 3.814761 2.508293 5.045808 2.445560 6.267129 4.927717 6.598118 0.000000 2.703277 6.521032 1.386741 4.932467 1.249064 5.004658 4.408699 4.283469 3.837073 2.560633 2.977389 1.512654 5.283433 2.491493 6.324409 3.850287 5.346113 0.000000 3.510607 7.846070 1.484080 7.020348 2.762676 6.773380 5.605756 6.392856 5.801552 4.473957 4.319030 3.749807 6.726042 4.658833 8.157620 6.002048 6.084626 2.425689 0.000000 5.721071 4.847399 5.925402 2.465222 6.108563 2.597122 4.751351 1.024815 2.097811 3.344660 4.576987 3.794486 4.025199 3.334920 2.451375 2.081398 6.206169 5.306899 7.395011 0.000000 5.029477 7.452187 3.474247 2.715391 3.150903 5.313959 5.908016 3.415766 3.924227 3.467473 4.706332 2.168043 6.220346 1.091755 6.174568 2.172731 7.204334 2.710769 4.649610 4.228344 0.000000 6.091474 3.514431 7.250049 4.656363 7.307695 2.140102 4.385506 2.839215 2.842136 4.173585 4.853442 5.172415 3.212441 5.170659 1.105204 4.174738 5.591392 6.593884 8.631728 2.294204 6.172899 0.000000 5.993633 2.207628 7.491581 5.999809 7.926060 2.084292 3.856356 3.891502 3.373398 4.529065 4.768628 5.799445 2.461734 6.118558 1.099579 5.336063 4.773025 7.088737 8.787293 3.547554 7.190093 1.791715 0.000000 6.118488 3.513537 6.899062 4.658648 7.522426 2.139538 4.394472 2.831508 2.834369 4.162626 4.864634 5.153356 3.214091 5.159088 1.105118 4.170925 5.608695 6.569813 8.310398 2.291752 6.160170 1.814283 1.791774 0.000000 3.552148 2.727951 5.917581 8.308657 6.763646 4.083197 2.127975 6.093957 4.746187 4.436604 3.232560 5.690808 2.737455 6.873360 5.110932 7.126892 1.101923 6.027309 6.543957 6.588275 7.826037 5.923476 4.819359 5.659294 0.000000 3.541000 2.713755 6.335596 8.287407 6.545316 4.063636 2.128683 6.077884 4.736907 4.447373 3.234534 5.710287 2.725467 6.876026 5.080934 7.113388 1.101899 6.067475 6.968805 6.563313 7.831794 5.610893 4.787943 5.908530 1.788938 0.000000 2.245943 3.819754 4.966000 8.098868 5.441348 4.492350 2.090448 6.075228 4.719571 3.953820 2.500784 4.960282 3.345372 6.285102 5.798895 6.847892 1.099002 4.943071 5.378016 6.774713 7.118308 6.420839 5.763378 6.444260 1.810264 1.808369 0.000000 4.315963 8.720416 2.136934 7.147710 2.637775 7.490093 6.468105 6.837623 6.404066 5.094232 5.108729 4.126757 7.557343 4.817580 8.846030 6.238539 7.009129 2.694009 1.102628 7.845450 4.568496 9.221210 9.547197 8.997946 7.545302 7.831613 6.291231 0.000000 4.133195 8.184326 2.059637 7.526388 3.817459 7.206080 6.038942 6.893284 6.304544 5.058333 4.873186 4.435650 7.122282 5.284964 8.550703 6.543561 6.445613 3.303520 1.098544 7.856129 5.282505 9.126740 9.144136 8.599316 6.734634 7.413957 5.760345 1.818240 0.000000 3.012559 7.570933 2.114241 7.584492 2.861757 6.764756 5.264489 6.703217 5.930158 4.540690 4.059295 4.061636 6.514606 5.165769 8.210554 6.480011 5.522798 2.730204 1.102559 7.711128 5.289561 8.686905 8.743185 8.491121 6.040380 6.343376 4.688138 1.805143 1.817816 0.000000 C11H11N3O5 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 0 254.13479999999987 AuxInfo=1/0/N:15,17,19,14,12,16,10,9,11,18,13,8,6,7,4,1,5,2,3/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1,17.1,18.1/rA:30O1O1OO1O1NNNC3C3C3C3C3C3CC3CC3CHHHHHHHHHHH/rB:;;;;;;;s6s8;s9;s1s7s10;s10;s2s6s7;s12;s6;s4s8s14;s7;s3s5s12;s3;s8;s14;s15;s15;s15;s17;s17;s17;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4760384 0.3440226 0.2109377 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= 9316 NPrTT= 48637 LenC2= 8346 LenP2D= 27491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 8.67D-04 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -964.516142307341 -963.078106722958 1.438035584383 -964.111455434789 -1.033348711831 -964.864256875471 -0.752801440682 -964.961180773203 -0.096923897732 -965.026479653004 -0.065298879801 -965.030737744708 -0.004258091703 -965.031669513353 -0.000931768645 -965.031850605688 -0.000181092335 -965.031891532505 -0.000040926817 -965.031894323572 -0.000002791067 -965.032062626311 -0.000168302739 -965.032062555256 0.000000071055 -965.032062918842 -0.000000363586 -965.032063030534 -0.000000111691 -965.032063055343 -0.000000024810 -965.032063058066 -0.000000002723 -965.032063058558 -0.000000000492 -965.032063058578 -0.000000000020 -965.032063058563 0.000000000016 -965.032063059 20 9.607894671346e+02 -5.187333881515e+03 1.796058575173e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882357. IVT= 156334 IEndB= 156334 NGot= 939524096 MDV= 684473432 LenX= 684473432 LenY= 684428047 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= 22578 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259735074. 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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.06D-14 1.08D-09 XBig12= 6.48D+02 1.70D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.06D-14 1.08D-09 XBig12= 2.64D+02 3.08D+00. 90 vectors produced by pass 2 Test12= 1.06D-14 1.08D-09 XBig12= 1.20D+00 8.59D-02. 90 vectors produced by pass 3 Test12= 1.06D-14 1.08D-09 XBig12= 7.56D-04 2.54D-03. 76 vectors produced by pass 4 Test12= 1.06D-14 1.08D-09 XBig12= 1.96D-07 4.11D-05. 19 vectors produced by pass 5 Test12= 1.06D-14 1.08D-09 XBig12= 2.21D-11 4.96D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.08D-09 XBig12= 4.55D-15 8.60D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 458 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.610 -5.928 209.114 5.993 0.588 88.056 378.564 -11.634 467.781 31.439 10.605 163.550 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2114S 2018-04-17T08:51:00.000+02:00 -18.81141 -18.77660 -18.76810 -18.76618 -18.75727 -14.10587 -14.09029 -14.08344 -10.07144 -10.05033 -10.04147 -10.03838 -10.03144 -9.97384 -9.96846 -9.95868 -9.94903 -9.94154 -9.93560 -1.01797 -1.01457 -0.98067 -0.97794 -0.94730 -0.93796 -0.89517 -0.87975 -0.79582 -0.74246 -0.70135 -0.68370 -0.67714 -0.63333 -0.62726 -0.61598 -0.57195 -0.54101 -0.52387 -0.52201 -0.48426 -0.48178 -0.46467 -0.45623 -0.43806 -0.43097 -0.42370 -0.42040 -0.41318 -0.40978 -0.39268 -0.38891 -0.38432 -0.37838 -0.37396 -0.37299 -0.36778 -0.36165 -0.34700 -0.34410 -0.30867 -0.30142 -0.27357 -0.26736 -0.26185 -0.25393 -0.23863 -0.23641 -0.22928 -0.21688 -0.10453 -0.08927 -0.05695 -0.04651 0.00225 0.01732 0.03963 0.04378 0.06458 0.07216 0.07695 0.08123 0.09496 0.10085 0.11448 0.12557 0.12931 0.13681 0.14486 0.15062 0.15979 0.16524 0.16773 0.17058 0.17383 0.18063 0.18508 0.19562 0.20555 0.21514 0.21911 0.22777 0.23114 0.24332 0.24516 0.25430 0.25847 0.26137 0.26815 0.27035 0.28401 0.29109 0.30025 0.30098 0.31156 0.31619 0.33531 0.33849 0.34473 0.34722 0.35366 0.37558 0.38476 0.39666 0.40092 0.41308 0.42420 0.42759 0.43764 0.44506 0.45128 0.46375 0.47631 0.48621 0.51632 0.51730 0.53644 0.55586 0.57510 0.57935 0.60540 0.60745 0.63957 0.64584 0.66093 0.66344 0.69553 0.72334 0.72585 0.73558 0.75039 0.75749 0.77543 0.78284 0.78558 0.80266 0.82540 0.84159 0.85506 0.85992 0.86331 0.87289 0.88636 0.90887 0.93268 0.93590 0.97241 0.99518 1.00249 1.02645 1.03127 1.03826 1.05325 1.05818 1.06952 1.08184 1.09107 1.10512 1.11419 1.11874 1.15612 1.19093 1.21095 1.25836 1.27032 1.34281 1.37841 1.43322 1.47358 1.65035 1.66697 1.67824 1.70309 1.78947 22.24565 22.37606 22.45986 22.50419 22.50788 22.52063 22.54532 22.56632 22.58099 22.66611 22.73726 31.42750 31.46061 31.49810 41.49803 41.51970 41.52743 41.55033 41.56681 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 O O O O O N N N C C C C C C C C C C C H H H H H H H H H H H -0.258890 -0.252630 -0.249463 -0.238271 -0.210332 -0.217294 -0.222408 -0.431554 0.327882 -0.033003 0.179960 0.408877 0.226287 -0.434494 -0.664648 0.094056 -0.597675 0.120638 -0.500098 0.365379 0.273352 0.247997 0.303075 0.247385 0.253089 0.254168 0.274921 0.243769 0.231391 0.258537 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 O O O O O N N N C C C C C C C C C C C -0.258890 -0.252630 -0.249463 -0.238271 -0.210332 -0.217294 -0.222408 -0.066176 0.327882 -0.033003 0.179960 0.408877 0.226287 -0.161143 0.133808 0.094056 0.184502 0.120638 0.233599 0.00000 1.31389593e+00 -4.33740263e-01 8.05289663e-01 1.99610031e+02 -5.92817389e+00 2.09114331e+02 5.99279553e+00 5.87965715e-01 8.80557288e+01 -8.7310 -4.3048 0.0003 0.0005 0.0008 3.7166 24.6163 56.1151 72.2956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.5755 56.1109 72.2932 83.0057 99.8259 101.9585 112.9805 131.9151 139.0737 194.6009 211.2219 231.8507 241.3657 248.3489 281.4767 290.3711 314.6334 316.3398 354.8439 361.4605 396.2459 400.4492 435.3638 477.8028 502.9898 583.9342 623.7768 636.5972 661.5084 669.6945 695.7166 711.1734 724.6856 739.6599 755.6992 774.5671 834.7343 861.5851 873.7192 943.1625 953.8799 1001.5144 1047.9847 1084.7855 1111.3967 1125.2610 1131.4031 1151.3528 1190.9528 1199.9319 1215.0088 1237.3434 1246.6536 1257.7124 1315.2492 1339.0359 1411.7246 1420.3100 1425.1476 1444.3928 1451.6953 1464.3193 1472.8724 1476.0901 1477.0899 1498.1643 1504.2247 1561.1535 1568.8681 1614.6876 1634.1743 1637.6528 1664.8214 2986.5959 3007.8185 3016.9691 3074.4622 3110.5935 3114.3219 3127.3677 3146.4156 3153.1098 3192.5535 3516.7872 7.4168 3.8146 3.3397 3.7203 1.4622 1.3086 2.3164 7.5557 3.3965 5.1971 2.7695 2.6425 6.6409 2.0169 5.7189 5.1100 4.2440 3.3953 7.0686 6.2445 6.0783 6.2771 8.2264 6.6285 9.0895 6.9941 3.9192 3.5357 5.9962 3.9162 7.2883 9.7665 5.8341 2.2555 5.7838 7.9680 5.1651 2.7252 2.3862 4.2564 6.7702 2.7945 2.6513 3.4773 1.2943 1.2972 1.3097 1.4495 4.1267 7.0484 4.6036 4.2303 1.6107 3.3539 2.4186 3.2252 1.5852 1.2769 1.3512 1.9637 1.0504 1.0517 1.3901 1.0509 1.0955 2.6674 1.0426 7.0986 8.3564 7.7606 8.5497 10.6820 7.3784 1.0358 1.0289 1.0330 1.1039 1.1026 1.1051 1.0971 1.1023 1.1051 1.0933 1.0766 0.0026 0.0071 0.0103 0.0151 0.0086 0.0080 0.0174 0.0775 0.0387 0.1160 0.0728 0.0837 0.2279 0.0733 0.2670 0.2538 0.2475 0.2002 0.5244 0.4807 0.5623 0.5931 0.9187 0.8916 1.3549 1.4051 0.8985 0.8442 1.5460 1.0348 2.0785 2.9103 1.8052 0.7270 1.9461 2.8165 2.1205 1.1919 1.0732 2.2308 3.6295 1.6514 1.7156 2.4109 0.9420 0.9677 0.9878 1.1321 3.4486 5.9793 4.0042 3.8159 1.4749 3.1258 2.4651 3.4072 1.8614 1.5177 1.6169 2.4137 1.3042 1.3286 1.7767 1.3490 1.4083 3.5274 1.3899 10.1933 12.1184 11.9212 13.4524 16.8790 12.0488 5.4433 5.4841 5.5396 6.1475 6.2855 6.3149 6.3218 6.4295 6.4736 6.5653 7.8453 1.4284 2.0130 1.3395 0.6465 2.9121 0.2036 2.5353 10.0457 1.9256 1.9002 0.7981 2.9971 10.4918 1.9247 1.7570 8.4378 0.3747 0.4538 4.3351 25.0554 19.9665 16.5540 18.8565 24.6768 6.8036 1.7351 8.6565 16.9659 4.4542 19.4598 8.3443 15.0133 24.6677 36.9124 12.6962 18.6372 18.1143 36.3969 17.2893 26.1451 3.0867 69.8085 18.4685 153.8806 2.9439 0.0442 0.0759 21.7045 75.0180 48.0571 42.6763 13.1866 55.4499 20.6308 20.3188 102.6694 64.1582 56.6185 19.6251 208.6593 14.6650 8.6668 18.2352 16.8871 7.5577 144.7672 21.7040 223.7912 135.6912 645.5515 452.4181 161.4391 487.2757 30.1695 33.6366 24.0048 16.2167 13.7855 17.0567 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