Gaussian 09 GINC-KIMIK2035 CBGUSER 000241795 EM64L-G09RevD.01 19-Jan-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 268.18609999999984 0 1 AuxInfo=1/0/N:12,15,18,21,19,20,16,17,7,11,9,8,10,13,14,3,5,4,6,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNN2NCC3C3C3C3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s5s7;s3;s4s5s9;s7;s7;s1s6s9;s2s4s6;s4;s11;s11;s6;s16;s17;s19s20;s7;s3;s12;s12;s12;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30537.inp" -scrdir="/scratch/" chk=000241795.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 000241795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 9 9 11 11 12 12 12 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 13 14 8 9 23 10 14 15 8 10 13 14 18 8 11 12 22 10 13 16 17 24 25 26 27 28 29 19 30 20 31 32 33 34 21 35 21 36 37 1.2142 1.2164 1.3906 1.4059 1.0076 1.3915 1.4314 1.4828 1.3772 1.3913 1.4407 1.427 1.4895 1.5038 1.5163 1.5318 1.1305 1.4221 1.4432 1.402 1.4035 1.0957 1.0974 1.0996 1.1071 1.1046 1.1046 1.3979 1.0891 1.3973 1.0898 1.1066 1.1036 1.1038 1.398 1.0896 1.3986 1.0897 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 9 10 10 14 8 13 13 14 8 8 8 11 11 12 3 3 5 3 3 10 4 4 5 7 7 16 7 7 7 24 24 25 1 1 6 2 2 4 4 4 4 27 27 28 11 11 19 11 11 20 6 6 6 32 32 33 16 16 21 17 17 21 19 19 20 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 9 23 23 14 15 15 10 14 18 18 11 12 22 12 22 22 5 7 7 10 13 13 5 9 9 16 17 17 24 25 26 25 26 26 6 9 9 4 6 6 27 28 29 28 29 29 19 30 30 20 31 31 32 33 34 33 34 34 21 35 35 21 36 36 20 37 37 106.8875 128.7381 124.3318 119.7811 120.3635 119.8548 105.0455 126.3615 118.2589 115.3796 110.6855 109.5771 106.9418 113.4049 108.6491 107.3191 111.801 124.6036 123.5851 105.7855 130.0474 124.1671 128.9009 120.6188 110.4802 121.618 118.8672 119.5109 112.6838 110.8832 110.714 107.646 107.1351 107.5517 120.3079 127.9926 111.6995 120.4671 122.1611 117.3718 110.1144 110.1958 110.2284 108.9711 108.9414 108.3483 120.1426 120.3461 119.5063 120.1646 120.1911 119.6441 109.8953 110.3854 110.39 108.8902 108.9491 108.2875 120.2254 119.8132 119.9614 120.1854 119.8301 119.9845 119.7709 120.1264 120.1027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 9 9 23 23 8 8 23 23 14 14 15 15 10 10 15 15 10 10 10 14 14 14 10 10 8 8 14 14 18 18 13 13 18 18 13 13 13 14 14 14 11 11 12 12 22 22 8 8 12 12 22 22 8 8 8 11 11 11 22 22 22 3 3 13 13 3 3 10 10 7 7 17 17 7 7 16 16 11 11 30 30 11 11 31 31 16 16 35 35 17 17 36 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 8 8 10 10 13 13 13 13 14 14 14 14 18 18 18 18 18 18 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 5 7 5 7 10 13 10 13 5 9 5 9 2 6 2 6 27 28 29 27 28 29 3 7 4 9 1 9 1 9 2 4 2 4 32 33 34 32 33 34 3 5 3 5 3 5 16 17 16 17 16 17 24 25 26 24 25 26 24 25 26 4 5 4 5 1 6 1 6 19 30 19 30 20 31 20 31 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 -0.1641 -179.0296 -177.8424 3.292 0.1803 -179.8863 177.9874 -2.0792 -179.8463 0.1909 -0.1268 179.9104 179.8471 -0.1803 0.1262 -179.9012 179.3206 59.0818 -60.4568 -0.9602 -121.199 119.2624 0.0743 178.9535 -179.9212 0.0446 -179.9432 -0.0167 -0.0234 179.9031 -179.9316 0.0963 0.1465 -179.8256 2.7482 -117.3706 122.943 -177.3233 62.5579 -57.1285 -33.5916 147.6727 92.2064 -86.5292 -151.7774 29.4869 87.5999 -91.673 -36.0218 144.7053 -155.2598 25.4673 -57.7877 -178.5261 62.176 66.4381 -54.3003 -173.5981 -173.5644 65.6972 -53.6006 179.8268 -0.1423 -0.1115 179.9194 0.0182 -179.9012 179.9407 0.0213 -179.4455 1.374 -0.1772 -179.3577 179.4107 -0.4587 0.1222 -179.7472 0.1606 -179.78 179.348 -0.5926 -0.0502 179.9819 179.82 -0.148 -0.0874 179.9428 179.8532 -0.1166 0.0322 -179.998 -179.9999 -0.0301 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 209 222 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10884 LenP2D= 34867. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 8.84D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00144 0.00363 0.00465 0.00597 0.00996 0.01161 0.01265 0.01421 0.01452 0.01549 0.01652 0.01663 0.01731 0.02032 0.02094 0.02100 0.02108 0.02113 0.02117 0.02124 0.02145 0.02711 0.03768 0.04263 0.04398 0.05107 0.05433 0.05605 0.05674 0.06604 0.07342 0.07388 0.07395 0.07615 0.15078 0.15416 0.15599 0.15927 0.15977 0.15998 0.16000 0.16001 0.16003 0.16005 0.16018 0.16033 0.16055 0.16089 0.16145 0.17506 0.18976 0.21773 0.22014 0.22597 0.23418 0.24442 0.24672 0.24860 0.25004 0.25034 0.25155 0.25284 0.25793 0.26585 0.27758 0.29241 0.30789 0.31498 0.32910 0.32972 0.33097 0.33162 0.33179 0.33255 0.33394 0.33771 0.33844 0.34008 0.34323 0.34748 0.34822 0.34865 0.34878 0.34972 0.35127 0.36825 0.37786 0.38446 0.39807 0.41279 0.41610 0.41731 0.42174 0.45161 0.45477 0.45770 0.46041 0.46267 0.46428 0.46664 0.47470 0.49388 0.75903 0.97364 RFO step: Lambda=-2.36892379D-08. 1 2 3 0.00138771 0.00000173 0.00000000 0.00000164 0.00000002 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.39884 2.38905 2.62015 2.64153 1.92918 2.61996 2.67833 2.78782 2.58124 2.62423 2.72519 2.69392 2.79860 2.86358 2.89517 2.93761 2.09757 2.65133 2.71629 2.68508 2.67809 2.08623 2.08551 2.08316 2.07791 2.08436 2.08412 2.66838 2.07305 2.67250 2.07326 2.07849 2.08274 2.08305 2.67399 2.07047 2.67035 2.07034 2.07010 1.88112 2.20585 2.19592 2.08821 2.10569 2.08929 1.82520 2.21779 2.05347 2.01193 1.96438 1.92695 1.85565 1.96274 1.88015 1.86744 1.94174 2.16494 2.17477 1.82858 2.28859 2.16600 2.21358 2.12147 1.94813 2.11068 2.10260 2.06978 1.93778 1.91853 1.92000 1.88988 1.88663 1.91039 2.13819 2.20930 1.93570 2.13060 2.11541 2.03718 1.87737 1.92178 1.92077 1.92333 1.92438 1.89635 2.10699 2.09035 2.08583 2.10909 2.08407 2.09002 1.87205 1.92125 1.92170 1.93096 1.92934 1.88886 2.09751 2.09146 2.09421 2.09596 2.09170 2.09552 2.08703 2.09787 2.09828 0.00298 3.08376 3.11964 -0.08277 -0.00300 3.13209 -3.11984 0.01525 3.14002 0.00041 -0.00420 3.13938 3.13847 -0.00355 -0.00052 3.14065 -3.12940 1.05756 -1.03248 0.00957 -2.08666 2.10649 -0.00159 -3.08196 -3.14016 -0.00039 -3.13751 0.00526 0.00444 -3.13598 -3.14156 0.00046 -0.00032 -3.14149 -0.01002 -2.11195 2.09021 3.13189 1.02996 -1.05107 0.27539 -2.93508 2.48442 -0.72604 -1.77913 1.29359 1.09690 -2.06210 -1.09281 2.03138 3.13689 -0.02211 -1.17026 3.02222 0.91734 1.03969 -1.05102 3.12729 3.10068 1.00998 -1.09490 -3.14117 0.00213 0.00634 -3.13354 0.00028 3.14064 3.13428 -0.00855 3.12308 -0.01253 -0.00142 -3.13704 -3.12067 0.01842 0.00392 -3.14018 -0.00111 3.14074 3.13452 -0.00682 -0.00389 3.14001 3.14022 0.00093 0.00118 -3.14106 -3.14066 0.00028 0.00129 -3.13966 3.14057 -0.00038 0.00002 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 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 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 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-0.00001 -0.00003 -0.00002 0.00015 0.00027 -0.00010 0.00004 0.00002 0.00028 0.00003 0.00028 -0.00006 -0.00020 -0.00006 -0.00020 0.00195 0.00212 0.00209 0.00195 0.00213 0.00209 -0.00035 -0.00049 -0.00032 -0.00046 -0.00034 -0.00049 0.00042 0.00005 0.00039 0.00001 0.00032 -0.00005 -0.00021 -0.00018 -0.00021 -0.00025 -0.00022 -0.00025 -0.00014 -0.00010 -0.00013 -0.00007 -0.00020 0.00015 0.00003 0.00031 0.00004 0.00002 -0.00025 -0.00019 0.00000 0.00018 0.00036 0.00015 0.00020 -0.00022 -0.00017 0.00005 -0.00003 -0.00013 -0.00022 0.00003 0.00009 -0.00002 0.00004 -0.00024 -0.00010 -0.00016 -0.00002 0.00020 0.00006 0.00014 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 -0.00003 0.00008 -0.00001 -0.00001 0.00000 0.00004 -0.00004 -0.00004 0.00003 0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00008 -0.00008 -0.00001 0.00001 0.00004 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00003 0.00004 0.00002 -0.00006 -0.00004 -0.00006 -0.00002 0.00007 0.00004 0.00000 -0.00003 0.00014 -0.00010 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00008 -0.00006 -0.00003 0.00001 0.00001 -0.00005 -0.00001 0.00002 0.00002 0.00005 -0.00001 -0.00004 0.00008 -0.00004 -0.00004 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00002 -0.00001 -0.00002 -0.00003 0.00021 -0.00018 -0.00038 0.00038 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00003 -0.00028 -0.00014 0.00002 0.00016 0.00036 -0.00027 0.00006 -0.00057 0.00001 -0.00008 0.00005 -0.00005 0.00006 0.00004 0.00003 0.00001 -0.00003 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00007 -0.00008 0.00008 0.00017 0.00017 0.00044 -0.00007 0.00021 -0.00027 -0.00025 -0.00004 -0.00002 0.00432 0.00468 0.00466 0.00412 0.00448 0.00445 -0.00137 -0.00121 -0.00135 -0.00119 -0.00139 -0.00123 0.00079 0.00066 0.00084 0.00071 0.00077 0.00064 0.00005 0.00004 0.00004 0.00001 0.00000 0.00000 0.00010 0.00009 0.00009 -0.00025 -0.00033 0.00032 0.00024 0.00056 0.00027 -0.00017 -0.00046 -0.00003 0.00014 0.00010 0.00027 0.00001 -0.00001 -0.00012 -0.00014 0.00003 0.00000 -0.00013 -0.00016 0.00001 0.00006 0.00002 0.00008 -0.00015 -0.00006 -0.00011 -0.00002 0.00013 0.00004 0.00008 -0.00002 2.39886 2.38901 2.62017 2.64152 1.92920 2.61997 2.67833 2.78779 2.58122 2.62421 2.72516 2.69400 2.79859 2.86357 2.89517 2.93765 2.09753 2.65129 2.71633 2.68509 2.67813 2.08625 2.08552 2.08315 2.07791 2.08436 2.08412 2.66840 2.07306 2.67250 2.07327 2.07848 2.08282 2.08298 2.67398 2.07049 2.67038 2.07034 2.07011 1.88112 2.20583 2.19595 2.08821 2.10569 2.08928 1.82523 2.21783 2.05348 2.01187 1.96434 1.92689 1.85564 1.96281 1.88019 1.86744 1.94171 2.16508 2.17467 1.82858 2.28856 2.16602 2.21358 2.12148 1.94813 2.11076 2.10254 2.06975 1.93779 1.91855 1.91995 1.88987 1.88664 1.91041 2.13824 2.20929 1.93565 2.13067 2.11538 2.03714 1.87737 1.92178 1.92077 1.92334 1.92438 1.89635 2.10700 2.09037 2.08580 2.10911 2.08407 2.09000 1.87202 1.92146 1.92152 1.93058 1.92972 1.88887 2.09752 2.09146 2.09421 2.09595 2.09170 2.09553 2.08703 2.09785 2.09831 0.00270 3.08362 3.11966 -0.08260 -0.00264 3.13182 -3.11978 0.01468 3.14003 0.00033 -0.00415 3.13934 3.13854 -0.00350 -0.00049 3.14065 -3.12942 1.05752 -1.03251 0.00958 -2.08666 2.10649 -0.00152 -3.08204 -3.14008 -0.00022 -3.13735 0.00570 0.00437 -3.13577 3.14135 0.00020 -0.00036 -3.14151 -0.00569 -2.10726 2.09486 3.13601 1.03444 -1.04662 0.27401 -2.93629 2.48307 -0.72723 -1.78052 1.29236 1.09769 -2.06144 -1.09196 2.03209 3.13767 -0.02147 -1.17022 3.02226 0.91738 1.03969 -1.05101 3.12729 3.10078 1.01007 -1.09481 -3.14142 0.00180 0.00666 -3.13330 0.00084 3.14091 3.13411 -0.00901 3.12305 -0.01240 -0.00132 -3.13677 -3.12066 0.01841 0.00379 -3.14032 -0.00108 3.14074 3.13439 -0.00698 -0.00388 3.14007 3.14024 0.00101 0.00104 -3.14111 -3.14078 0.00026 0.00141 -3.13962 3.14064 -0.00039 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.006843 0.001388 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.212479e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 7 9 9 11 11 12 12 12 15 15 15 16 16 17 17 18 18 18 19 19 20 20 21 13 14 8 9 23 10 14 15 8 10 13 14 18 8 11 12 22 10 13 16 17 24 25 26 27 28 29 19 30 20 31 32 33 34 21 35 21 36 37 1.2694 1.2642 1.3865 1.3978 1.0209 1.3864 1.4173 1.4752 1.3659 1.3887 1.4421 1.4256 1.481 1.5153 1.5321 1.5545 1.11 1.403 1.4374 1.4209 1.4172 1.104 1.1036 1.1024 1.0996 1.103 1.1029 1.412 1.097 1.4142 1.0971 1.0999 1.1021 1.1023 1.415 1.0956 1.4131 1.0956 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 8 8 9 10 10 14 8 13 13 14 8 8 8 11 11 12 3 3 5 3 3 10 4 4 5 7 7 16 7 7 7 24 24 25 1 1 6 2 2 4 4 4 4 27 27 28 11 11 19 11 11 20 6 6 6 32 32 33 16 16 21 17 17 21 19 19 20 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 9 23 23 14 15 15 10 14 18 18 11 12 22 12 22 22 5 7 7 10 13 13 5 9 9 16 17 17 24 25 26 25 26 26 6 9 9 4 6 6 27 28 29 28 29 29 19 30 30 20 31 31 32 33 34 33 34 34 21 35 35 21 36 36 20 37 37 107.78 126.386 125.8172 119.6455 120.647 119.7073 104.5765 127.0701 117.655 115.2749 112.5508 110.406 106.3211 112.4565 107.7244 106.9964 111.2536 124.042 124.605 104.7698 131.1268 124.1024 126.8286 121.5514 111.6199 120.9329 120.4699 118.5899 111.0267 109.9237 110.0078 108.2821 108.0958 109.4572 122.5092 126.5836 110.9072 122.0741 121.2042 116.7217 107.5655 110.11 110.0523 110.1988 110.2591 108.653 120.7215 119.7685 119.5091 120.8419 119.4087 119.7493 107.2607 110.0794 110.1053 110.636 110.543 108.2237 120.1784 119.8321 119.9895 120.0898 119.8459 120.0642 119.5781 120.1992 120.2226 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 9 9 23 23 8 8 23 23 14 14 15 15 10 10 15 15 10 10 10 14 14 14 10 10 8 8 14 14 18 18 13 13 18 18 13 13 13 14 14 14 11 11 12 12 22 22 8 8 12 12 22 22 8 8 8 11 11 11 22 22 22 3 3 13 13 3 3 10 10 7 7 17 17 7 7 16 16 11 11 30 30 11 11 31 31 16 16 35 35 17 17 36 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 8 9 9 9 9 10 10 10 10 14 14 14 14 15 15 15 15 15 15 8 8 10 10 13 13 13 13 14 14 14 14 18 18 18 18 18 18 8 8 8 8 8 8 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 5 7 5 7 10 13 10 13 5 9 5 9 2 6 2 6 27 28 29 27 28 29 3 7 4 9 1 9 1 9 2 4 2 4 32 33 34 32 33 34 3 5 3 5 3 5 16 17 16 17 16 17 24 25 26 24 25 26 24 25 26 4 5 4 5 1 6 1 6 19 30 19 30 20 31 20 31 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 0.1707 176.6863 178.7422 -4.7422 -0.1721 179.4554 -178.7539 0.8736 179.9098 0.0237 -0.2406 179.8733 179.8213 -0.2032 -0.0298 179.9457 -179.3012 60.5938 -59.1567 0.5483 -119.5566 120.6928 -0.0912 -176.5834 -179.9178 -0.0222 -179.7662 0.3013 0.2542 -179.6783 180.0018 0.0261 -0.0182 -179.9939 -0.574 -121.0057 119.7601 179.444 59.0123 -60.2219 15.7786 -168.1675 142.3469 -41.5992 -101.9368 74.1171 62.8478 -118.1496 -62.6132 116.3894 179.7308 -1.2666 -67.0512 173.1602 52.5597 59.5697 -60.2188 179.1806 177.6561 57.8676 -62.733 -179.9758 0.1223 0.3631 -179.5388 0.0161 179.9452 179.581 -0.4899 178.9393 -0.718 -0.0816 -179.739 -178.8011 1.0554 0.2245 -179.9189 -0.0634 179.9512 179.5948 -0.3906 -0.2227 179.9095 179.9212 0.0534 0.0678 -179.9694 -179.9468 0.016 0.0737 -179.8891 179.9412 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 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8.577618 1.099889 8.411772 9.176466 9.101215 7.977206 5.230572 8.475062 9.575420 8.578726 5.839269 6.450778 6.459557 7.436706 8.887926 0.000000 3.585558 2.682489 5.691114 4.062832 6.071967 2.128074 8.030065 6.534101 4.375697 4.703048 8.545960 8.756169 3.234151 2.729525 5.115276 8.420384 9.476590 1.102139 9.237597 10.214354 10.106497 8.507952 6.125311 8.583688 9.836129 8.602723 4.864862 5.651400 5.934789 7.895515 9.791988 1.810779 0.000000 3.575299 2.699477 5.681047 4.069533 6.071670 2.128525 8.007798 6.528950 4.368164 4.702585 8.585036 8.920598 3.226878 2.738884 5.125881 8.723528 9.323879 1.102305 9.564794 10.119757 10.233941 8.263949 6.117070 8.966137 9.954651 8.723034 4.875546 5.938812 5.670326 8.386447 9.460307 1.809897 1.785959 0.000000 6.485909 9.855758 4.916176 8.079093 6.391766 7.999136 4.744238 5.196501 6.047734 6.814064 3.451904 5.198773 6.704613 8.650374 9.042569 2.175677 3.916231 8.977451 1.095648 3.437990 2.180039 5.582657 4.251233 4.705465 5.379749 6.225332 9.973281 8.765408 9.302335 2.497448 5.013350 8.595683 9.370218 9.872274 0.000000 7.639343 11.033684 5.654934 9.058920 7.024343 9.185512 4.737525 5.707572 6.999071 7.689113 3.451193 5.707417 7.826247 9.779617 9.937469 3.917932 2.177728 10.259039 3.438734 1.095578 2.179048 4.679757 4.960642 6.067246 5.445277 6.647577 10.950596 9.969461 9.729000 5.014910 2.503861 9.888708 11.025710 10.810394 4.346170 0.000000 7.517247 11.287906 5.945207 9.445902 7.581106 9.293160 5.476601 6.231872 7.233458 8.088966 3.944699 6.226547 7.883782 10.031801 10.443474 3.443552 3.443473 10.248639 2.182128 2.180642 1.095451 5.906971 5.107702 6.133257 6.113931 7.295553 11.420029 10.330461 10.492118 4.344697 4.347314 9.763681 10.846718 10.999260 2.513686 2.513346 0.000000 0.6505557 0.1648952 0.1386674 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= 236 236 236 236 236 MxSgAt= 37 MxSgA2= 37. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 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= 64750 LenC2= 10839 LenP2D= 34718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.98D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 236 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -949.050265073821 -948.757707294613 0.292557779208 -949.348589380871 -0.590882086258 -949.440746342982 -0.092156962111 -949.466123859547 -0.025377516565 -949.473581029967 -0.007457170420 -949.474402133379 -0.000821103411 -949.474454291739 -0.000052158360 -949.474466939802 -0.000012648064 -949.474548124411 -0.000081184608 -949.474547040460 0.000001083950 -949.474548626034 -0.000001585574 -949.474548621404 0.000000004630 -949.474548671053 -0.000000049649 -949.474548675006 -0.000000003953 -949.474548675101 -0.000000000094 -949.474548675162 -0.000000000062 -949.474548675173 -0.000000000011 -949.474548675 18 9.454881838034e+02 -5.443491344557e+03 1.933045310009e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.70991354e+00 2.70016659e-01 1.53790715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.021904095 -0.045544214 -0.062360209 -0.065023843 0.003006490 0.015996998 -0.017810453 0.010264303 0.015893780 0.005686472 0.001402902 0.000913722 0.003493330 -0.002557128 -0.003897001 -0.003637549 0.003226854 0.005313109 -0.001168317 0.003019172 0.014270440 -0.011956189 -0.000581782 0.007545010 -0.004135187 0.006516467 0.008107024 0.006038536 -0.011208726 -0.016645391 -0.003608578 0.006908233 0.005791467 0.001745737 0.012022591 -0.000714889 -0.014834359 0.038285043 0.051734637 0.055909508 -0.000947045 -0.011739896 -0.001840951 0.000629765 0.001007147 -0.002156338 0.003150079 -0.005581037 -0.000765852 -0.001233179 0.004869314 0.000065421 -0.001480742 -0.001067966 0.003612229 -0.002017690 -0.010485424 0.002575430 -0.007144560 0.008374435 0.006718431 -0.008279477 -0.002928024 -0.004193826 -0.003663191 -0.013872737 0.009010161 -0.005159432 -0.006345828 -0.001556458 -0.001169583 -0.005443938 0.004897896 0.000483184 0.000968042 -0.002640122 0.001014534 0.001211704 0.004595457 -0.003017563 -0.004556960 0.000719086 -0.001060245 -0.000699581 0.000599416 -0.000283636 -0.001147254 -0.000347740 0.003331039 -0.003230665 -0.001937357 0.001604321 0.003858911 0.003392163 0.004616521 0.004653699 0.000250064 0.000695805 0.001468714 0.000623777 0.001856842 0.000909641 0.001485210 -0.000605370 -0.003974109 0.001393019 -0.002729042 0.002850493 0.002897684 -0.003351542 -0.001047380 0.065023843 0.013979611 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -949.487779744072 -949.487808922381 -0.000029178308 -949.487808907069 0.000000015311 -949.487809003034 -0.000000095964 -949.487809042994 -0.000000039960 -949.487809047870 -0.000000004876 -949.487809048427 -0.000000000558 -949.487809048436 -0.000000000009 -949.487809048472 -0.000000000036 -949.487809048 9 9.449877668637e+02 -5.428375212715e+03 1.925711611619e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.745473 -18.743223 -14.074641 -14.066817 -14.058046 -14.010457 -10.040110 -10.019591 -9.990631 -9.985618 -9.955394 -9.942450 -9.934407 -9.932114 -9.922897 -9.922823 -9.922520 -9.922097 -9.921710 -9.921397 -9.897529 -0.985191 -0.963753 -0.950797 -0.893452 -0.857329 -0.822263 -0.798978 -0.753866 -0.716345 -0.691028 -0.677811 -0.664507 -0.649043 -0.610824 -0.598417 -0.581721 -0.568169 -0.561452 -0.549646 -0.516175 -0.497960 -0.479387 -0.463665 -0.451603 -0.440515 -0.430250 -0.419824 -0.408112 -0.406202 -0.403077 -0.400910 -0.391566 -0.386623 -0.378817 -0.367990 -0.363642 -0.352878 -0.348357 -0.344942 -0.342786 -0.340688 -0.332287 -0.329110 -0.311830 -0.309902 -0.294542 -0.251804 -0.249749 -0.243492 -0.238810 -0.235524 -0.230951 -0.212805 -0.197608 -0.072015 -0.057320 -0.054129 -0.027546 -0.014131 0.052779 0.068869 0.072978 0.077447 0.080733 0.088771 0.089459 0.096022 0.097850 0.111200 0.117938 0.121919 0.125015 0.133844 0.142767 0.147806 0.152665 0.155854 0.165388 0.166152 0.167712 0.170639 0.172366 0.179542 0.182368 0.187738 0.198544 0.204071 0.206438 0.211342 0.213957 0.232967 0.239529 0.248102 0.251238 0.256921 0.261468 0.262645 0.267497 0.271826 0.284119 0.287217 0.293904 0.301894 0.309116 0.316505 0.319756 0.324800 0.332464 0.333887 0.337917 0.340148 0.354207 0.358793 0.363701 0.366105 0.373650 0.380457 0.385648 0.389319 0.395185 0.397121 0.411631 0.422579 0.427191 0.434998 0.437716 0.444229 0.452258 0.462385 0.477777 0.482513 0.489344 0.492463 0.502475 0.510009 0.525575 0.535401 0.542368 0.577386 0.589141 0.600007 0.603133 0.613807 0.632012 0.637802 0.645448 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S 1.13253 0.85917 0.97267 0.86673 1.28438 1.03570 1.05357 0.44255 0.26248 0.35592 1.13251 0.85919 0.97184 0.85961 1.03476 1.22390 1.12423 0.23359 0.41660 0.41210 1.15916 0.83104 0.83192 0.75109 0.98758 1.03577 1.09541 0.15114 0.21378 0.35335 1.15913 0.83108 0.82122 0.70789 0.96442 1.01935 1.11951 0.03624 0.17202 0.33511 1.15976 0.83027 0.88269 0.77014 0.88487 1.07553 0.96196 -0.09944 0.29961 0.30473 1.15926 0.83099 0.82724 0.71871 0.97042 0.99715 1.09682 0.09696 0.16576 0.35601 1.17426 0.81399 0.71829 0.67721 0.84179 0.88821 0.91975 0.07167 0.04478 0.17048 1.17444 0.81404 0.77406 0.34741 0.92741 0.79614 0.80549 -0.12671 0.11146 0.16591 1.17413 0.81407 0.74609 0.31648 0.81351 0.92263 0.92352 -0.02091 0.03981 0.17544 1.17425 0.81403 0.76443 0.31267 0.85041 0.89287 0.86134 -0.06203 0.14109 0.18895 1.17440 0.81394 0.75214 0.40627 0.83783 0.83420 0.90869 0.03334 0.03195 -0.24945 1.17425 0.81432 0.72640 0.70687 0.93425 0.83940 0.93139 0.22053 0.12576 0.22976 1.17447 0.81391 0.78239 0.23042 0.84979 0.85573 0.80382 0.11847 0.10217 0.15180 1.17443 0.81437 0.78515 0.16439 0.86302 0.83067 0.81064 0.05124 0.14174 0.16001 1.17423 0.81436 0.73561 0.70907 0.98345 0.79446 0.91753 0.19829 0.10722 0.18204 1.17437 0.81402 0.74994 0.54888 0.85068 0.84932 0.91669 0.19559 0.21431 0.07451 1.17440 0.81405 0.75253 0.55674 0.83863 0.83644 0.93438 0.15626 0.15864 0.21854 1.17424 0.81434 0.73564 0.70145 0.85198 0.90867 0.93190 0.11412 0.16944 0.19782 1.17442 0.81413 0.75538 0.53370 0.83131 0.83043 0.94122 0.10095 0.10176 0.15262 1.17442 0.81414 0.75590 0.52635 0.84125 0.84211 0.91885 0.17055 0.18568 -0.00849 1.17442 0.81416 0.75563 0.54099 0.84528 0.84064 0.91540 0.17807 0.16072 0.01416 0.51099 0.24474 0.47942 0.16050 0.51110 0.27053 0.51057 0.26315 0.50794 0.23739 0.50322 0.22430 0.50936 0.24533 0.50930 0.24498 0.51524 0.23743 0.51571 0.24642 0.50403 0.22802 0.50855 0.24151 0.50859 0.24164 0.51538 0.25234 0.51547 0.25294 0.51518 0.25037 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.265707 -0.268322 -0.410221 -0.165982 -0.070142 -0.219328 -0.320425 0.210353 0.095243 0.061990 0.456674 -0.702934 0.117026 0.204331 -0.616251 -0.388321 -0.440599 -0.599598 -0.235921 -0.220753 -0.239474 0.244270 0.360082 0.218370 0.226277 0.254662 0.272484 0.245307 0.245714 0.247337 0.237866 0.267948 0.249938 0.249776 0.232283 0.231590 0.234454 0.00000 1.88965868e+00 2.92457206e-01 3.35727315e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.8030 0.7434 0.8533 4.9346 -127.2069 -125.2064 -117.2709 -4.5938 -0.9426 -2.9026 -3.9788 -1.9783 5.9572 -4.5938 -0.9426 -2.9026 119.2605 18.7590 -3.6858 4.6558 -71.8155 -12.5931 14.1883 1.1765 14.0084 -2.7901 -8328.4173 -1596.1224 -761.5067 239.0255 35.5577 169.8981 -354.3726 -30.4310 -337.1916 -1407.6863 -1288.7982 -401.8591 -46.8503 -32.5461 48.7080 0 -949.487809 5.389E-9 1.473E-5 -2.9581594,-1.4708416,4.429001,-3.4153749,-0.7008078,-2.1580036 C01 [X(C15H16N4O2)] 1.8896587 0.2924572 0.3357273 @ 0.000002773 -0.000019247 -0.000007525 0.000007484 -0.000011559 -0.000002979 -0.000004578 0.000043339 0.000015584 0.000013586 0.000003031 0.000011173 -0.000018789 0.000024932 -0.000002895 -0.000007329 -0.000012168 0.000004552 0.000030862 0.000023399 0.000026394 0.000010810 -0.000081843 -0.000027325 -0.000038913 0.000001475 0.000022687 0.000019273 -0.000004909 -0.000005830 -0.000030696 -0.000016358 0.000011081 -0.000008647 0.000011091 0.000012152 0.000028349 0.000009134 -0.000019311 -0.000031300 0.000022828 0.000013011 -0.000002032 -0.000011675 -0.000003599 0.000004781 -0.000008930 0.000000201 0.000009414 -0.000004450 -0.000003441 0.000000553 -0.000004435 0.000025303 0.000007917 0.000006989 -0.000009046 0.000000319 0.000007817 0.000004887 -0.000004468 -0.000000876 -0.000010967 -0.000007242 0.000003245 -0.000006816 0.000006883 0.000002414 -0.000012632 0.000001374 0.000001460 -0.000006276 0.000005553 -0.000003100 0.000001659 -0.000002193 -0.000008066 0.000000846 0.000002101 -0.000002355 0.000003354 0.000001501 0.000000704 0.000001865 0.000000202 -0.000003912 0.000002239 0.000001699 0.000009668 -0.000004203 -0.000000829 -0.000000278 0.000003461 0.000002052 0.000009566 -0.000006706 -0.000000902 -0.000006489 -0.000018007 0.000001650 0.000016432 -0.000001843 0.000000019 0.000002700 -0.000005241 -0.000000239 -0.000000167 -0.000000009 -0.000001001 0.000000591 -0.000005796 268.18609999999984 AuxInfo=1/0/N:12,15,18,21,19,20,16,17,7,11,9,8,10,13,14,3,5,4,6,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNN2NCC3C3C3C3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s5s7;s3;s4s5s9;s7;s7;s1s6s9;s2s4s6;s4;s11;s11;s6;s16;s17;s19s20;s7;s3;s12;s12;s12;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000241795 EM64L-G09RevD.01 19-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C15H16N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 268.18609999999984 0 1 AuxInfo=1/0/N:12,15,18,21,19,20,16,17,7,11,9,8,10,13,14,3,5,4,6,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNN2NCC3C3C3C3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s5s7;s3;s4s5s9;s7;s7;s1s6s9;s2s4s6;s4;s11;s11;s6;s16;s17;s19s20;s7;s3;s12;s12;s12;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9363.inp" -scrdir="/scratch/" chk=000241795-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 000241795 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000279 0.000044 0.099982 0.028541 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.142529e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1608.1880359917 242 568 242 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:12,15,18,21,19,20,16,17,7,11,9,8,10,13,14,3,5,4,6,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNN2NCC3C3C3C3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s5s7;s3;s4s5s9;s7;s7;s1s6s9;s2s4s6;s4;s11;s11;s6;s16;s17;s19s20;s7;s3;s12;s12;s12;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.723293 0.000000 3.113541 5.445413 0.000000 4.203111 2.347340 3.548403 0.000000 4.726780 4.821041 2.271849 2.481684 0.000000 2.378819 2.344769 3.742390 2.420339 4.123224 0.000000 5.670568 7.240298 2.563409 4.959471 2.552070 6.040426 0.000000 4.416560 5.762368 1.386525 3.533379 1.365936 4.538828 1.515344 0.000000 2.419195 4.085700 1.397837 2.434407 2.309250 2.371759 3.710796 2.249459 0.000000 3.693377 3.588655 2.218643 1.386426 1.388681 2.744953 3.653003 2.179216 1.403023 0.000000 5.719703 8.193969 2.912439 6.041094 3.829680 6.647073 1.532060 2.534590 4.286925 4.664932 0.000000 6.816608 7.739561 3.757954 5.413827 2.993877 6.877963 1.554514 2.521003 4.691546 4.288966 2.565772 0.000000 1.269414 3.699094 2.581307 2.934423 3.682105 1.442109 5.080087 3.664527 1.437400 2.509187 5.453885 6.098190 0.000000 3.711770 1.264229 4.183109 1.417312 3.743918 1.425562 6.063563 4.565213 2.821855 2.423809 6.957040 6.664254 2.567169 0.000000 5.678359 2.827543 4.688302 1.475249 2.975022 3.782482 5.505589 4.288491 3.785101 2.486711 6.796099 5.625862 4.409591 2.501499 0.000000 5.627453 8.394221 3.222281 6.373810 4.393973 6.735358 2.569845 3.158030 4.504095 5.037805 1.420884 3.177516 5.502704 7.163164 7.220009 0.000000 6.385487 9.177582 3.839665 7.072260 4.903993 7.534323 2.560784 3.617005 5.217613 5.698615 1.417187 3.634137 6.276207 7.934190 7.850470 2.440194 0.000000 2.822054 2.725085 5.047762 3.748425 5.604180 1.480956 7.453203 5.968967 3.745523 4.224698 7.942444 8.329367 2.501093 2.455252 4.956685 7.938739 8.764211 0.000000 6.216860 9.513241 4.297471 7.613623 5.753311 7.676375 3.869632 4.477337 5.559232 6.283274 2.462265 4.482487 6.351819 8.274873 8.550098 1.412048 2.820592 8.746507 0.000000 6.915024 10.215456 4.781922 8.211251 6.155033 8.390646 3.865906 4.815471 6.155794 6.828466 2.462411 4.818744 7.037008 8.954959 9.092465 2.822366 1.414226 9.506654 2.443983 0.000000 6.839664 10.371025 4.976416 8.453484 6.516507 8.457505 4.381166 5.168596 6.306797 7.084039 2.849248 5.168228 7.073440 9.111018 9.406598 2.450505 2.449632 9.500761 1.415014 1.413086 0.000000 6.131090 7.536578 3.120737 5.267638 2.918719 6.431676 1.109987 2.115112 4.176319 4.034278 2.148190 2.158090 5.525242 6.396284 5.715478 3.455787 2.593942 7.839655 4.610427 4.006653 4.833479 0.000000 3.060657 6.235277 1.020879 4.497238 3.251857 4.300829 2.874588 2.155000 2.160170 3.210568 2.666070 4.188167 2.951738 4.974162 5.692751 2.813927 3.400545 5.444235 3.630668 4.106252 4.206755 3.432797 0.000000 6.759816 7.754705 3.883031 5.515471 3.298137 6.860052 2.206090 2.843073 4.756816 4.429619 2.831813 1.103987 6.083139 6.691406 5.780709 2.914086 4.089684 8.267909 4.190432 5.080998 5.126103 3.090405 4.263582 0.000000 7.749299 8.808886 4.657957 6.471886 4.025206 7.931478 2.191729 3.473643 5.696811 5.343127 2.819787 1.103602 7.098593 7.735113 6.623477 3.509616 3.566143 9.379949 4.618262 4.662026 5.107488 2.473252 4.951641 1.789167 0.000000 7.046361 7.275060 4.074905 4.953713 2.656682 6.735929 2.191881 2.711668 4.740403 4.022636 3.513601 1.102359 6.164923 6.301557 4.908162 4.181889 4.531366 8.211880 5.531365 5.802002 6.225088 2.506484 4.712985 1.786055 1.801004 0.000000 6.101423 2.310032 5.584167 2.089153 4.042883 3.934615 6.586490 5.323134 4.523525 3.367729 7.845052 6.716300 4.864047 2.516143 1.099581 8.222805 8.891294 4.844933 9.525435 10.111991 10.400524 6.786779 6.560416 6.831715 7.715130 5.986851 0.000000 6.144202 3.578699 4.853659 2.124121 2.965226 4.408524 5.364817 4.280388 4.126940 2.800379 6.667399 5.203083 4.895270 3.222371 1.102994 6.979658 7.832700 5.617936 8.334946 9.064955 9.290176 5.706462 5.855371 5.221645 6.194027 4.444637 1.806435 0.000000 6.145311 3.589617 4.839897 2.123303 2.948476 4.412791 5.321850 4.264043 4.118152 2.789836 6.712683 5.462466 4.894825 3.228428 1.102871 7.340859 7.642869 5.625337 8.696767 8.956445 9.429016 5.323810 5.847367 5.819019 6.367606 4.655386 1.806996 1.791942 0.000000 5.457073 7.857766 3.146239 5.884950 4.058858 6.328903 2.776800 3.033831 4.222879 4.639166 2.184069 3.054786 5.215377 6.672353 6.685232 1.097013 3.437216 7.538293 2.173317 3.919337 3.440743 3.835229 2.965917 2.465256 3.603014 3.944128 7.655366 6.334712 6.935449 0.000000 6.776090 9.280971 4.196580 7.160030 4.986054 7.762553 2.757108 3.833607 5.487748 5.838019 2.176935 3.854142 6.583453 8.071218 7.843338 3.435494 1.097122 9.014621 3.917709 2.177962 3.441625 2.322435 3.904386 4.552888 3.700076 4.577354 8.880834 7.908671 7.487645 4.345964 0.000000 2.273465 3.803411 5.040218 4.509128 6.022635 2.090367 7.564681 6.147824 3.904565 4.701394 7.846126 8.560127 2.487074 3.363009 5.834014 7.759520 8.577618 1.099890 8.411772 9.176466 9.101215 7.977206 5.230571 8.475062 9.575420 8.578726 5.839270 6.450778 6.459557 7.436706 8.887926 0.000000 3.585558 2.682489 5.691114 4.062832 6.071967 2.128074 8.030065 6.534101 4.375697 4.703049 8.545960 8.756169 3.234152 2.729525 5.115276 8.420384 9.476591 1.102139 9.237597 10.214354 10.106497 8.507952 6.125311 8.583688 9.836130 8.602724 4.864863 5.651400 5.934790 7.895516 9.791988 1.810780 0.000000 3.575299 2.699477 5.681048 4.069533 6.071670 2.128525 8.007799 6.528950 4.368164 4.702586 8.585037 8.920598 3.226878 2.738884 5.125881 8.723528 9.323880 1.102305 9.564794 10.119758 10.233942 8.263949 6.117070 8.966137 9.954651 8.723035 4.875546 5.938812 5.670326 8.386447 9.460307 1.809898 1.785959 0.000000 6.485910 9.855758 4.916176 8.079094 6.391766 7.999137 4.744238 5.196501 6.047734 6.814064 3.451904 5.198772 6.704613 8.650374 9.042569 2.175678 3.916230 8.977452 1.095648 3.437990 2.180040 5.582656 4.251234 4.705465 5.379749 6.225332 9.973281 8.765408 9.302336 2.497448 5.013350 8.595683 9.370219 9.872275 0.000000 7.639343 11.033684 5.654934 9.058921 7.024344 9.185512 4.737526 5.707572 6.999072 7.689113 3.451193 5.707417 7.826247 9.779617 9.937469 3.917932 2.177728 10.259040 3.438735 1.095578 2.179048 4.679758 4.960643 6.067246 5.445276 6.647577 10.950596 9.969461 9.729000 5.014910 2.503861 9.888708 11.025710 10.810395 4.346170 0.000000 7.517247 11.287906 5.945207 9.445902 7.581106 9.293160 5.476602 6.231871 7.233458 8.088966 3.944699 6.226547 7.883782 10.031801 10.443474 3.443552 3.443473 10.248639 2.182127 2.180642 1.095451 5.906971 5.107702 6.133257 6.113930 7.295553 11.420029 10.330460 10.492118 4.344696 4.347315 9.763680 10.846718 10.999260 2.513686 2.513346 0.000000 C15H16N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.18609999999984 AuxInfo=1/0/N:12,15,18,21,19,20,16,17,7,11,9,8,10,13,14,3,5,4,6,1,2/E:(5,6)(7,8)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,17.2,20.1,21.1/rA:37O1O1NNN2NCC3C3C3C3CC3C3CC3C3CC3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s3s5s7;s3;s4s5s9;s7;s7;s1s6s9;s2s4s6;s4;s11;s11;s6;s16;s17;s19s20;s7;s3;s12;s12;s12;s15;s15;s15;s16;s17;s18;s18;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6505558 0.1648952 0.1386674 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= 64750 LenC2= 10839 LenP2D= 34718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 9.98D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 235 235 236 236 236 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -949.060476935684 -948.645752214567 0.414724721117 -949.252914054050 -0.607161839483 -949.473332358731 -0.220418304682 -949.478890514875 -0.005558156143 -949.487075162065 -0.008184647190 -949.487517755955 -0.000442593891 -949.487628789784 -0.000111033829 -949.487658161030 -0.000029371246 -949.487661240424 -0.000003079394 -949.487770553687 -0.000109313262 -949.487770208692 0.000000344995 -949.487770995064 -0.000000786371 -949.487771088615 -0.000000093551 -949.487771119569 -0.000000030954 -949.487771121096 -0.000000001527 -949.487771121200 -0.000000000103 -949.487771121226 -0.000000000026 -949.487771121248 -0.000000000022 -949.487771121 19 9.449879549633e+02 -5.428375283816e+03 1.925711521740e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468281. 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 4.52D+02 1.45D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 2.47D+02 3.16D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 7.00D-01 9.38D-02. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 4.92D-04 2.13D-03. 81 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 9.43D-08 2.22D-05. 16 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 8.92D-12 3.20D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.89D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 544 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.049 13.650 197.942 11.218 -5.652 130.330 422.723 51.433 419.235 32.918 -19.339 249.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3205.500S 2018-01-19T04:20:13.000+01:00 -18.74547 -18.74322 -14.07464 -14.06682 -14.05804 -14.01046 -10.04011 -10.01960 -9.99064 -9.98563 -9.95540 -9.94245 -9.93439 -9.93212 -9.92289 -9.92282 -9.92251 -9.92208 -9.92171 -9.92140 -9.89754 -0.98519 -0.96376 -0.95080 -0.89345 -0.85733 -0.82227 -0.79897 -0.75387 -0.71635 -0.69103 -0.67781 -0.66451 -0.64905 -0.61083 -0.59842 -0.58172 -0.56817 -0.56145 -0.54965 -0.51618 -0.49796 -0.47939 -0.46367 -0.45161 -0.44051 -0.43025 -0.41982 -0.40811 -0.40620 -0.40308 -0.40091 -0.39157 -0.38662 -0.37882 -0.36799 -0.36364 -0.35288 -0.34836 -0.34494 -0.34279 -0.34069 -0.33228 -0.32911 -0.31183 -0.30990 -0.29455 -0.25181 -0.24975 -0.24349 -0.23881 -0.23553 -0.23095 -0.21281 -0.19761 -0.07202 -0.05731 -0.05413 -0.02755 -0.01413 0.05278 0.06886 0.07298 0.07744 0.08074 0.08877 0.08945 0.09602 0.09784 0.11119 0.11794 0.12192 0.12502 0.13383 0.14277 0.14780 0.15266 0.15585 0.16535 0.16615 0.16771 0.17051 0.17238 0.17952 0.18234 0.18770 0.19854 0.20406 0.20638 0.21135 0.21396 0.23297 0.23947 0.24805 0.25124 0.25691 0.26147 0.26265 0.26749 0.27179 0.28408 0.28721 0.29391 0.30185 0.30904 0.31648 0.31974 0.32478 0.33247 0.33389 0.33792 0.34015 0.35421 0.35878 0.36372 0.36611 0.37368 0.38046 0.38571 0.38931 0.39530 0.39712 0.41166 0.42256 0.42721 0.43500 0.43772 0.44422 0.45228 0.46240 0.47778 0.48250 0.48932 0.49244 0.50253 0.51002 0.52557 0.53540 0.54237 0.57738 0.58911 0.60001 0.60311 0.61380 0.63200 0.63779 0.64541 0.65179 0.67874 0.68277 0.70644 0.71296 0.74176 0.77289 0.78011 0.78601 0.79158 0.80841 0.81979 0.82800 0.84879 0.87034 0.87634 0.88437 0.89871 0.90429 0.90975 0.92592 0.92892 0.94349 0.95314 0.97824 1.00666 1.02553 1.04389 1.05586 1.06353 1.06680 1.07808 1.08627 1.10795 1.11644 1.12563 1.14676 1.15568 1.15947 1.17041 1.19234 1.20290 1.22723 1.24610 1.27736 1.32136 1.40324 1.41598 1.45125 1.46002 1.49264 1.53959 1.67913 1.71218 22.29399 22.37971 22.40137 22.48324 22.53130 22.54184 22.55294 22.56193 22.58683 22.59854 22.63262 22.66481 22.68449 22.69742 22.76202 31.46220 31.48176 31.50170 31.57122 41.55252 41.56264 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.265722 -0.268249 -0.410355 -0.165763 -0.070188 -0.219121 -0.320501 0.210380 0.095401 0.061916 0.457134 -0.703035 0.117001 0.203991 -0.616371 -0.388438 -0.440782 -0.599582 -0.235981 -0.220737 -0.239463 0.244245 0.360091 0.218383 0.226288 0.254707 0.272508 0.245348 0.245745 0.247307 0.237892 0.267933 0.249928 0.249776 0.232313 0.231573 0.234430 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 O O N N N N C C C C C C C C C C C C C C C -0.265722 -0.268249 -0.050264 -0.165763 -0.070188 -0.219121 -0.076256 0.210380 0.095401 0.061916 0.457134 -0.003657 0.117001 0.203991 0.147229 -0.141131 -0.202891 0.168054 -0.003668 0.010835 -0.005033 0.00000 -1.85878670e+00 5.56752500e-01 -6.83313954e-02 2.59049468e+02 1.36502382e+01 1.97942091e+02 1.12182627e+01 -5.65152689e+00 1.30329612e+02 -4.9517 -0.5073 -0.0008 -0.0008 -0.0006 5.0898 15.2188 29.5729 50.1608 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7646 29.5715 50.1564 70.2175 97.8218 110.3070 110.9822 119.1223 136.0545 169.0731 188.7810 200.5938 221.2554 236.8859 259.7937 303.1385 312.6946 331.5737 350.9303 367.4726 387.1945 404.4146 419.8085 454.7768 484.4406 527.1459 546.5355 588.5439 615.3219 641.6649 665.5823 677.4400 703.1370 704.3823 709.8701 737.3896 743.7129 766.5874 779.1857 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