Gaussian 09 GINC-KIMIK2029 CBGUSER 000187330 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 254.22069999999985 0 1 AuxInfo=1/0/N:20,19,16,18,17,13,14,12,11,15,21,10,7,5,6,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s2;s7;s8;s4s9;s4;s5s11;s5;s6;s6;s13s14;s8;s9;s17;s18s19;s1s15;s7;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30524.inp" -scrdir="/scratch/" chk=000187330.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 000187330 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 3 4 7 5 6 10 11 12 13 14 15 8 22 9 17 10 18 23 12 24 25 16 26 16 27 21 28 29 30 19 31 20 32 20 33 34 1.1551 1.4735 1.4427 1.3898 1.4214 1.4236 1.3899 1.4549 1.4556 1.4132 1.396 1.5124 1.4163 1.0939 1.4224 1.4388 1.4138 1.438 1.0903 1.3482 1.0903 1.0903 1.3841 1.0896 1.4028 1.0902 1.454 1.1186 1.1235 1.0891 1.3674 1.0885 1.3673 1.0889 1.4325 1.0891 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 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 3 3 4 2 2 5 2 2 10 3 3 12 3 3 14 2 2 8 7 7 9 8 8 10 4 4 9 4 4 12 5 5 11 5 5 16 6 6 16 6 6 6 21 21 28 13 13 14 8 8 19 9 9 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 7 7 5 6 6 10 11 11 12 13 13 14 15 15 8 22 22 9 17 17 10 18 18 9 23 23 12 24 24 11 25 25 16 26 26 16 27 27 21 28 29 28 29 29 14 30 30 19 31 31 20 32 32 20 33 33 19 34 34 118.8301 123.8955 117.2194 117.7016 125.408 116.8866 120.8756 119.651 119.3792 120.6717 121.2089 118.0623 120.6038 124.0741 115.2627 122.429 120.6979 116.8657 119.4534 121.6463 118.8992 118.5619 119.2481 122.1776 121.1255 120.0068 118.8599 120.6904 117.6272 121.6534 121.099 117.4003 121.4667 120.254 119.4635 120.2803 121.1998 120.1235 118.669 111.457 110.8316 110.7094 109.0318 110.2218 104.3516 119.2882 120.8097 119.8835 120.4705 118.4952 121.033 120.3796 118.3968 121.2235 120.5471 121.0805 118.3722 120.4486 121.1381 118.4133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A61 A62 1 1 21 21 15 15 4 4 -1 -2 180.7775 estimate D2E/DX2|estimate D2E/DX2 179.9934 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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 6 6 2 2 5 5 2 2 11 11 2 2 10 10 3 3 13 13 3 3 12 12 3 3 15 15 3 3 3 14 14 14 2 2 22 22 7 7 17 17 7 7 9 9 8 8 18 18 8 8 10 10 4 4 24 24 5 5 26 26 6 6 27 27 8 8 31 31 9 9 32 32 17 17 33 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 12 12 12 12 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 5 6 5 6 10 11 10 11 8 22 8 22 12 13 12 13 14 15 14 15 9 23 9 23 12 24 12 24 11 25 11 25 16 26 16 26 16 27 16 27 21 28 29 21 28 29 9 17 9 17 10 18 10 18 19 31 19 31 4 23 4 23 20 32 20 32 5 25 5 25 14 30 14 30 13 30 13 30 20 33 20 33 19 34 19 34 18 34 18 34 13.4822 -165.7748 -163.7398 17.0032 176.0716 -7.4782 -6.5214 169.9289 -177.0055 4.0151 5.7312 -173.2482 -10.333 172.469 168.988 -8.2099 -173.0216 9.9154 7.7159 -169.347 2.8554 -178.1741 -173.6044 5.3661 -2.2341 179.6941 174.2696 -3.8022 0.7587 -177.1514 178.043 0.1329 3.1956 -177.3458 -174.0733 5.3852 -2.2706 178.7494 175.0395 -3.9405 67.0733 -171.2966 -55.9954 -110.1315 11.4986 126.7998 -1.2724 178.3539 177.7438 -2.6299 -2.6161 178.637 177.7473 -0.9996 -178.847 0.7322 0.7813 -179.6395 1.7823 -177.1998 -179.5094 1.5085 0.5948 -179.3 -178.1049 2.0003 5.7283 -176.4471 -176.2786 1.5459 2.5827 -178.9853 -176.8715 1.5606 -3.0544 178.4987 175.9401 -2.5068 -0.1363 179.6863 -179.7047 0.1179 0.0558 -179.8781 179.9476 0.0137 -0.2901 179.6455 179.8825 -0.1818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 199 204 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10450 LenP2D= 34514. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.35D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00382 0.01363 0.01509 0.01580 0.01700 0.01703 0.01738 0.01789 0.01805 0.01825 0.01898 0.01932 0.01946 0.01983 0.02027 0.02055 0.02062 0.02075 0.02085 0.02096 0.02118 0.02129 0.02172 0.02178 0.02238 0.02277 0.02313 0.03082 0.05876 0.07285 0.07626 0.08688 0.15028 0.15566 0.15847 0.15979 0.15988 0.15992 0.15994 0.16000 0.16000 0.16002 0.16019 0.16139 0.16318 0.21591 0.22003 0.22100 0.22458 0.22517 0.23179 0.23262 0.23800 0.24322 0.24405 0.24600 0.24803 0.24861 0.29920 0.31317 0.31579 0.31895 0.34258 0.34536 0.34682 0.34775 0.34778 0.34791 0.34855 0.34912 0.34922 0.34932 0.34938 0.34978 0.35576 0.36680 0.37236 0.37921 0.37971 0.38302 0.39393 0.39604 0.40568 0.40991 0.42124 0.42832 0.44273 0.45579 0.45888 0.46987 0.47542 0.49366 0.49988 0.52680 0.62866 1.17095 RFO step: Lambda=-6.14008794D-08. 1 2 0.00038575 0.00000013 0.00000068 0.00000067 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.25577 2.79725 2.76469 2.67136 2.73878 2.72402 2.66628 2.73708 2.74245 2.69122 2.66839 2.90620 2.69154 2.06207 2.74297 2.71755 2.68183 2.71690 2.07384 2.59748 2.07122 2.07133 2.64466 2.07142 2.67374 2.07224 2.79270 2.09065 2.08763 2.06858 2.63445 2.07220 2.63408 2.07206 2.71465 2.06995 2.07024 2.07489 2.16842 2.03856 2.05370 2.19077 2.03825 2.10246 2.09058 2.08823 2.10190 2.11078 2.06964 2.09777 2.17148 2.00977 2.14421 2.10835 2.02842 2.08595 2.12244 2.07479 2.05867 2.07942 2.14438 2.13054 2.07217 2.07995 2.10692 2.06588 2.10929 2.11848 2.05671 2.10732 2.10820 2.07154 2.10332 2.12843 2.07221 2.08235 2.00061 1.89079 1.93977 1.86838 1.89801 1.85977 2.07301 2.11065 2.09849 2.10591 2.07523 2.10204 2.10419 2.07559 2.10339 2.10120 2.09747 2.08452 2.10064 2.09854 2.08398 3.15427 3.14952 -0.21389 2.89361 2.87065 -0.30503 -3.08321 0.12510 0.11122 -2.96366 3.10400 -0.11169 -0.09355 2.97394 0.15164 -3.03520 -2.95888 0.13747 3.04250 -0.20196 -0.13291 2.90582 -0.04637 3.13056 3.02860 -0.07765 0.03564 3.12736 -3.03979 0.05193 0.00707 3.10961 -3.09033 0.01220 -0.04257 3.11638 3.05460 -0.06964 0.03523 -3.12781 -3.01265 0.10750 1.68851 -2.50983 -0.47225 -1.55128 0.53356 2.57114 0.01005 -3.13384 -3.06060 0.07870 0.05862 -3.12236 -3.08074 0.02146 3.12368 -0.01520 -0.02020 3.12411 -0.03992 3.06618 -3.14055 -0.03445 -0.00839 3.13851 3.09178 -0.04451 -0.10372 3.07806 3.08899 -0.01241 -0.06032 3.12993 3.06360 -0.02933 0.06463 -3.12527 -3.05539 0.03789 0.00556 -3.13756 -3.13879 0.00128 -0.00646 -3.14151 3.12975 -0.00530 0.00806 -3.14002 -3.13201 0.00309 0.00004 0.00000 0.00002 0.00000 0.00000 0.00007 0.00001 0.00000 -0.00001 0.00003 -0.00003 -0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00001 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 0.00000 -0.00001 -0.00007 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00010 0.00005 0.00005 0.00006 0.00014 0.00002 -0.00002 -0.00002 0.00002 0.00002 -0.00002 0.00000 -0.00007 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00001 0.00008 -0.00009 -0.00005 0.00011 -0.00006 0.00004 0.00001 -0.00005 0.00002 0.00006 -0.00008 -0.00001 0.00003 -0.00002 0.00005 0.00005 -0.00010 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00002 0.00002 -0.00004 0.00000 0.00001 -0.00001 0.00004 0.00003 -0.00007 0.00019 0.00000 -0.00014 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00003 0.00003 -0.00026 -0.00019 0.00004 0.00019 -0.00005 0.00009 -0.00002 -0.00002 0.00006 0.00007 -0.00002 0.00006 -0.00011 -0.00003 -0.00003 -0.00007 -0.00017 -0.00021 0.00010 0.00017 0.00025 0.00032 -0.00001 -0.00003 -0.00001 -0.00003 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-0.00115 -0.00044 0.00004 -0.00080 -0.00032 0.00020 0.00024 0.00053 0.00057 -0.00021 -0.00030 -0.00056 -0.00065 0.00033 0.00019 -0.00010 -0.00025 -0.00011 0.00005 0.00037 0.00053 -0.00018 -0.00010 -0.00022 -0.00014 0.00010 -0.00014 0.00013 -0.00010 -0.00001 0.00007 0.00014 0.00021 -0.00004 -0.00004 -0.00018 -0.00018 -0.00019 -0.00019 -0.00033 -0.00032 -0.00021 -0.00011 -0.00010 -0.00006 0.00003 0.00004 0.00022 0.00024 0.00030 0.00033 0.00017 -0.00001 0.00014 -0.00004 0.00003 0.00002 0.00006 0.00004 -0.00018 -0.00025 0.00001 -0.00006 0.00003 0.00004 -0.00017 -0.00015 -0.00022 -0.00030 0.00002 -0.00006 0.00022 0.00007 0.00022 0.00007 -0.00011 0.00005 -0.00012 0.00004 -0.00006 -0.00005 -0.00005 -0.00003 -0.00003 0.00003 -0.00005 0.00001 0.00005 -0.00001 0.00004 -0.00002 2.25581 2.79722 2.76473 2.67136 2.73877 2.72422 2.66631 2.73707 2.74242 2.69129 2.66827 2.90606 2.69155 2.06208 2.74300 2.71755 2.68184 2.71689 2.07384 2.59752 2.07122 2.07134 2.64461 2.07141 2.67381 2.07225 2.79267 2.09065 2.08767 2.06859 2.63448 2.07221 2.63412 2.07207 2.71463 2.06995 2.07025 2.07488 2.16845 2.03852 2.05365 2.19085 2.03823 2.10245 2.09057 2.08825 2.10193 2.11082 2.06957 2.09774 2.17137 2.00992 2.14421 2.10833 2.02843 2.08595 2.12243 2.07480 2.05864 2.07941 2.14442 2.13055 2.07214 2.07996 2.10689 2.06594 2.10925 2.11847 2.05675 2.10730 2.10818 2.07154 2.10333 2.12850 2.07221 2.08227 2.00089 1.89078 1.93967 1.86832 1.89784 1.85983 2.07301 2.11072 2.09844 2.10591 2.07523 2.10205 2.10420 2.07562 2.10336 2.10119 2.09742 2.08457 2.10065 2.09849 2.08402 3.15424 3.14837 -0.21434 2.89365 2.86985 -0.30535 -3.08300 0.12534 0.11175 -2.96309 3.10380 -0.11199 -0.09411 2.97329 0.15197 -3.03501 -2.95898 0.13722 3.04239 -0.20191 -0.13255 2.90635 -0.04655 3.13046 3.02838 -0.07780 0.03574 3.12722 -3.03965 0.05183 0.00707 3.10968 -3.09019 0.01242 -0.04261 3.11634 3.05442 -0.06982 0.03504 -3.12799 -3.01297 0.10718 1.68831 -2.50994 -0.47236 -1.55135 0.53359 2.57118 0.01026 -3.13360 -3.06029 0.07903 0.05879 -3.12238 -3.08059 0.02143 3.12371 -0.01519 -0.02014 3.12415 -0.04010 3.06593 -3.14054 -0.03452 -0.00836 3.13855 3.09162 -0.04466 -0.10394 3.07776 3.08902 -0.01247 -0.06010 3.13000 3.06383 -0.02926 0.06452 -3.12522 -3.05551 0.03793 0.00550 -3.13761 -3.13883 0.00124 -0.00649 -3.14148 3.12970 -0.00529 0.00811 -3.14003 -3.13197 0.00307 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000072 0.000011 0.002298 0.000386 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.201667e-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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 13 14 14 15 15 15 16 17 17 18 18 19 19 20 21 3 4 7 5 6 10 11 12 13 14 15 8 22 9 17 10 18 23 12 24 25 16 26 16 27 21 28 29 30 19 31 20 32 20 33 34 1.1937 1.4802 1.463 1.4136 1.4493 1.4415 1.4109 1.4484 1.4512 1.4241 1.412 1.5379 1.4243 1.0912 1.4515 1.4381 1.4192 1.4377 1.0974 1.3745 1.096 1.0961 1.3995 1.0961 1.4149 1.0966 1.4778 1.1063 1.1047 1.0946 1.3941 1.0966 1.3939 1.0965 1.4365 1.0954 1.0955 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 3 3 4 2 2 5 2 2 10 3 3 12 3 3 14 2 2 8 7 7 9 8 8 10 4 4 9 4 4 12 5 5 11 5 5 16 6 6 16 6 6 6 21 21 28 13 13 14 8 8 19 9 9 20 17 17 20 18 18 19 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 4 7 7 5 6 6 10 11 11 12 13 13 14 15 15 8 22 22 9 17 17 10 18 18 9 23 23 12 24 24 11 25 25 16 26 26 16 27 27 21 28 29 28 29 29 14 30 30 19 31 31 20 32 32 20 33 33 19 34 34 118.8822 124.2412 116.8009 117.6685 125.5216 116.783 120.4622 119.7812 119.6468 120.4303 120.9386 118.5818 120.1932 124.4165 115.1514 122.854 120.7993 116.2201 119.5159 121.6071 118.8769 117.9531 119.142 122.8641 122.0709 118.7265 119.1722 120.7177 118.3662 120.8533 121.3801 117.841 120.7405 120.7907 118.6904 120.5113 121.9501 118.7287 119.31 114.6264 108.3342 111.1407 107.0505 108.7482 106.5571 118.7749 120.9314 120.2347 120.6597 118.9022 120.4379 120.5614 118.9225 120.5154 120.3897 120.176 119.4343 120.358 120.2376 119.4033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A61 1 21 15 4 -1 180.7263 -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 4 4 7 7 3 3 7 7 3 3 4 4 2 2 6 6 2 2 5 5 2 2 11 11 2 2 10 10 3 3 13 13 3 3 12 12 3 3 15 15 3 3 3 14 14 14 2 2 22 22 7 7 17 17 7 7 9 9 8 8 18 18 8 8 10 10 4 4 24 24 5 5 26 26 6 6 27 27 8 8 31 31 9 9 32 32 17 17 33 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 6 6 6 6 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 8 8 8 8 9 9 9 9 17 17 17 17 10 10 10 10 18 18 18 18 12 12 12 12 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 5 6 5 6 10 11 10 11 8 22 8 22 12 13 12 13 14 15 14 15 9 23 9 23 12 24 12 24 11 25 11 25 16 26 16 26 16 27 16 27 21 28 29 21 28 29 9 17 9 17 10 18 10 18 19 31 19 31 4 23 4 23 20 32 20 32 5 25 5 25 14 30 14 30 13 30 13 30 20 33 20 33 19 34 19 34 18 34 18 -12.2553 165.7917 164.4762 -17.4768 -176.6547 7.1676 6.3723 -169.8055 177.8463 -6.3995 -5.36 170.3942 8.6883 -173.9039 -169.5311 7.8767 174.3222 -11.5713 -7.6154 166.4911 -2.657 179.368 173.5258 -4.4492 2.0421 179.1845 -174.167 2.9754 0.4053 178.1673 -177.0628 0.6993 -2.4389 178.5553 175.0158 -3.9899 2.0185 -179.2101 -172.612 6.1594 96.7448 -143.8026 -27.058 -88.8819 30.5708 147.3153 0.5757 -179.5559 -175.3593 4.5091 3.3587 -178.8982 -176.5133 1.2298 178.9735 -0.871 -1.1573 178.9982 -2.2871 175.6791 -179.9403 -1.9741 -0.4805 179.8232 177.146 -2.5503 -5.9428 176.3597 176.9863 -0.7113 -3.4561 179.3316 175.5315 -1.6807 3.7032 -179.0646 -175.0612 2.171 0.3187 -179.769 -179.8392 0.0731 -0.37 -179.9952 179.3214 -0.3038 0.4619 -179.9098 -179.451 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 254.22069999999985 AuxInfo=1/0/N:20,19,16,18,17,13,14,12,11,15,21,10,7,5,6,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s2;s7;s8;s4s9;s4;s5s11;s5;s6;s6;s13s14;s8;s9;s17;s18s19;s1s15;s7;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.033701 0.000000 3.973240 1.473509 0.000000 5.008453 1.442689 2.510533 0.000000 5.078753 2.477684 1.421409 2.845410 0.000000 3.465739 2.574654 1.423644 3.840724 2.424334 0.000000 3.869215 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4.606050 5.504343 0.000000 4.033288 4.137599 5.164294 4.920267 6.503584 5.289738 2.726335 2.189699 3.478618 4.645313 6.340226 6.978464 7.614968 6.610930 4.506256 7.664828 1.096560 3.942814 2.166755 3.454727 4.029541 2.438805 5.607979 7.042827 8.064230 8.594437 6.975457 5.384276 3.909899 8.665515 0.000000 8.360530 4.986315 6.435563 4.154654 7.024669 7.518089 4.669637 3.480903 2.189555 2.748368 5.097940 6.425001 8.448081 8.841102 7.593938 9.266236 3.942734 1.096488 3.454723 2.167342 7.907491 5.592827 2.529291 4.939866 7.222972 9.006488 9.678211 8.538233 6.813616 10.349892 5.039268 0.000000 6.476863 5.926686 7.215501 6.201037 8.419406 7.595519 4.658312 3.455638 3.946205 5.363557 7.613903 8.562485 9.678273 8.968120 6.898039 9.924956 2.162978 3.439492 1.095368 2.193172 6.526007 4.765336 5.996677 8.027302 9.607053 10.571838 9.410055 7.748198 6.152321 10.967954 2.500208 4.349787 0.000000 8.289409 6.244992 7.709211 5.916478 8.627200 8.481097 5.373651 3.949528 3.454879 4.667630 7.135230 8.345600 10.018722 9.880404 8.136280 10.585403 3.439892 2.163591 2.192965 1.095526 8.104160 5.945642 4.845943 7.204187 9.269462 10.743485 10.535551 9.049854 7.304001 11.674665 4.349255 2.502358 2.512679 0.000000 0.5267558 0.2371548 0.1670913 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= 231 231 231 231 232 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 11628 NPrTT= 60511 LenC2= 10364 LenP2D= 34147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.43D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 232 232 232 232 232 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -823.295196984583 -823.384006559735 -0.088809575152 -823.428067156488 -0.044060596753 -823.018297623141 0.409769533347 -823.512886165344 -0.494588542203 -823.549484359798 -0.036598194454 -823.550003146066 -0.000518786268 -823.550111033397 -0.000107887331 -823.550128215171 -0.000017181774 -823.550001146957 0.000127068213 -823.550000866105 0.000000280853 -823.550001535939 -0.000000669835 -823.550001677352 -0.000000141413 -823.550001745225 -0.000000067873 -823.550001749971 -0.000000004745 -823.550001750106 -0.000000000136 -823.550001750117 -0.000000000011 -823.550001750102 0.000000000015 -823.550001750 18 8.201653551331e+02 -4.829089776805e+03 1.726846618763e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.49721394e-01 -5.66336582e-01 -1.25315302e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.025499180 0.018680206 0.079634673 0.011876390 -0.001430752 0.001171251 -0.008046453 0.001500812 -0.000479878 0.012537475 -0.013094583 0.003801614 0.001637458 -0.017227674 0.003956818 0.001460108 0.005641113 -0.005885104 -0.009045388 0.012818700 -0.004681250 0.001762609 0.013513329 -0.007935219 -0.010000238 -0.012102535 0.007571490 -0.011298844 0.001075087 0.000600235 -0.023532337 0.002550240 0.004955856 0.021210435 0.004239029 -0.006684651 0.001622158 -0.005633608 0.001312674 0.005910203 0.002261920 -0.000692875 -0.003618630 0.013065976 -0.023127035 0.011968682 0.001237388 -0.003644800 0.019441743 -0.000654332 -0.001826728 0.013394774 -0.012773126 0.004897850 -0.018935788 0.000109311 0.001339849 -0.013186493 0.012460164 -0.004601003 0.017963635 -0.011757357 -0.069384949 -0.007082616 -0.005963337 0.001989711 -0.000568817 -0.004340860 0.001005585 -0.001221881 -0.003674176 0.000905937 0.002112384 -0.003166299 0.000586422 0.001402050 -0.003974032 0.001204092 0.000221840 0.004191607 0.000041759 -0.002616704 -0.006832995 0.004966910 0.012996188 0.006331438 0.010222049 0.004042627 -0.000108483 -0.000424205 0.001606285 0.004792038 -0.002153334 -0.002328980 -0.004139872 0.001918883 -0.001858806 0.003828568 -0.001561744 -0.004325888 -0.001422905 0.000999117 0.079634673 0.013539437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -823.567258109577 -823.567270376394 -0.000012266818 -823.567270289537 0.000000086857 -823.567270501577 -0.000000212040 -823.567270562358 -0.000000060781 -823.567270567613 -0.000000005255 -823.567270567811 -0.000000000198 -823.567270567852 -0.000000000041 -823.567270567870 -0.000000000018 -823.567270568 9 8.192115894728e+02 -4.781084951164e+03 1.703331376901e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 939524096 MDV= 548272998 LenX= 548272998 LenY= 548216861 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= 27966 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 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 -14.019103 -9.955651 -9.955016 -9.939945 -9.936103 -9.931658 -9.928625 -9.926236 -9.923418 -9.923181 -9.918479 -9.917775 -9.916357 -9.914897 -9.914407 -9.913629 -9.913282 -9.912784 -9.912506 -9.912433 -9.911360 -0.842693 -0.815755 -0.796515 -0.767522 -0.746442 -0.721414 -0.715648 -0.689429 -0.682085 -0.655409 -0.646006 -0.590762 -0.576518 -0.561614 -0.545644 -0.541093 -0.505210 -0.477479 -0.475166 -0.466141 -0.457461 -0.439439 -0.435277 -0.419944 -0.407483 -0.398297 -0.396311 -0.389758 -0.377692 -0.375505 -0.368149 -0.366907 -0.351575 -0.345970 -0.339275 -0.329693 -0.312514 -0.311741 -0.306310 -0.303330 -0.296072 -0.291228 -0.289688 -0.280032 -0.266785 -0.248563 -0.233385 -0.210407 -0.187084 -0.094823 -0.077034 -0.048306 -0.033661 -0.019287 -0.015412 -0.008770 0.007196 0.050471 0.063084 0.090837 0.096310 0.098836 0.106791 0.107846 0.115222 0.116537 0.121582 0.127854 0.131316 0.134222 0.140319 0.149798 0.163203 0.168130 0.175966 0.184563 0.194238 0.204021 0.206646 0.215148 0.217803 0.223238 0.232356 0.233772 0.242707 0.247244 0.256413 0.261016 0.264489 0.269077 0.282333 0.284460 0.294325 0.295280 0.306968 0.313533 0.319457 0.320701 0.329016 0.332426 0.335311 0.341691 0.346238 0.350161 0.354831 0.362069 0.362813 0.369306 0.371873 0.375684 0.377510 0.381182 0.385671 0.388750 0.393437 0.399635 0.401799 0.402419 0.415165 0.421587 0.425583 0.430689 0.445418 0.454008 0.460149 0.468698 0.472726 0.479550 0.486299 0.495044 0.501524 0.505606 0.519871 0.527131 0.540014 0.546436 0.549797 0.568282 0.581030 0.599616 0.607349 0.610288 0.621596 0.623171 0.635626 0.641796 0.651325 0.661758 0.674009 0.696364 0.705663 0.726536 0.736718 0.772919 0.776879 0.800974 0.823678 0.831001 0.847691 0.866510 0.890256 0.916988 0.935293 0.935780 0.943498 0.961917 0.974799 0.982376 0.985815 0.991585 1.000607 1.009758 1.038623 1.057734 1.104257 1.129736 1.136006 1.148975 1.163509 1.174134 1.183669 1.212556 1.222718 1.243180 1.245857 1.262380 1.294180 1.325645 1.344224 1.382935 1.419883 1.441240 1.462938 1.478221 22.244301 22.417347 22.482367 22.511447 22.519115 22.564944 22.570341 22.590181 22.612647 22.626091 22.643152 22.677217 22.681274 22.708747 22.743182 22.757743 22.770499 22.781212 22.789327 22.819143 31.484167 22.047844 15.955550 15.949104 15.955322 15.954125 15.953588 15.953538 15.953189 15.953230 15.952750 15.954187 15.955039 15.954041 15.952948 15.954181 15.955602 15.952522 15.951814 15.955161 15.954904 15.954502 2.186744 1.483870 1.490053 1.509536 1.516477 1.547495 1.596207 1.615573 1.643141 1.648316 1.663438 1.532323 1.508138 1.440030 1.437267 1.454622 1.498795 1.232590 1.172345 1.333991 1.304584 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1.951799 2.093734 1.905618 2.330712 1.975605 2.153715 2.154276 2.044338 2.053474 2.206482 2.105672 2.950327 2.765570 2.237787 1.933854 3.350236 2.339536 2.715197 2.948831 2.428929 2.036651 2.428130 2.751349 2.124995 2.655039 2.174652 2.468507 2.468445 2.721873 2.937274 2.892755 2.899825 2.916417 2.912234 2.877166 3.051399 2.936404 3.049582 2.946344 2.916885 2.923939 3.012498 2.781713 2.761952 2.686098 2.724687 2.790414 3.053037 2.805424 3.049293 2.898670 2.948083 3.099630 2.986671 2.822620 3.089772 3.448265 2.918728 2.873504 2.893569 2.912532 2.939828 57.413432 57.408704 57.407231 57.409433 57.414567 57.397209 57.406718 57.405794 57.405233 57.397072 57.409550 57.404518 57.398208 57.408038 57.398335 57.400372 57.386971 57.382957 57.392758 57.387334 80.060726 8.192115894728D+02 PT5772.800S 2017-10-12T12:31:32.000+02:00 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.16045 0.82961 0.95403 0.75040 0.83529 0.94928 0.92263 0.21908 0.18824 0.19984 1.17433 0.81371 0.74469 0.51224 0.90546 0.91630 0.78020 -0.10931 -0.18071 0.22821 1.17434 0.81373 0.74615 0.52578 0.90542 0.90006 0.79012 -0.08207 -0.05980 0.19188 1.17434 0.81379 0.75193 0.45596 0.92980 0.90737 0.77076 -0.13055 -0.33096 0.20445 1.17436 0.81382 0.75468 0.45283 0.92368 0.90781 0.77240 -0.15963 -0.25515 0.19212 1.17438 0.81387 0.75043 0.42713 0.91345 0.86131 0.80035 -0.09204 -0.14126 0.13627 1.17432 0.81374 0.74767 0.59877 0.92008 0.94455 0.76205 0.15620 0.21868 0.24984 1.17435 0.81377 0.75283 0.45748 0.92647 0.91396 0.76846 -0.10585 -0.27694 0.20938 1.17434 0.81377 0.75338 0.45918 0.92629 0.91702 0.76777 -0.11498 -0.30256 0.20412 1.17434 0.81384 0.74488 0.63165 0.92328 0.93501 0.76337 0.25094 0.22112 0.25904 1.17437 0.81395 0.75042 0.57653 0.93458 0.92430 0.75902 0.17278 0.15114 0.24239 1.17437 0.81396 0.74989 0.57060 0.94029 0.91094 0.76671 0.18247 0.10858 0.24912 1.17437 0.81398 0.75215 0.57355 0.91681 0.93190 0.76685 0.09212 0.18333 0.24417 1.17439 0.81402 0.75301 0.55438 0.91440 0.91856 0.78096 0.04092 0.18697 0.25093 1.17420 0.81413 0.72184 0.74922 0.95973 0.86354 0.88557 0.25009 0.10316 0.15139 1.17439 0.81411 0.75356 0.53667 0.94216 0.90573 0.76514 0.14705 0.00237 0.21958 1.17438 0.81399 0.75312 0.55779 0.92694 0.93117 0.75381 0.09229 0.18063 0.24637 1.17438 0.81400 0.75260 0.55038 0.91194 0.94243 0.75897 0.07782 0.18806 0.25111 1.17441 0.81413 0.75408 0.53771 0.92960 0.92231 0.75176 0.04350 0.06896 0.24666 1.17442 0.81413 0.75449 0.53891 0.94248 0.90991 0.74988 0.14875 -0.03725 0.24581 1.17467 0.81369 0.78735 0.33852 0.78393 0.86565 0.84877 0.21690 0.15289 0.16613 0.51885 0.22546 0.51552 0.23677 0.51593 0.23931 0.51571 0.24606 0.51604 0.23929 0.51594 0.24771 0.50513 0.22353 0.50331 0.20014 0.51552 0.25045 0.51513 0.23205 0.51586 0.24161 0.51568 0.25288 0.51584 0.25417 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.008865 0.214868 0.094394 0.453128 0.423081 0.356109 -0.585901 0.366074 0.401662 -0.717465 -0.499481 -0.466928 -0.449239 -0.388547 -0.672884 -0.260762 -0.430499 -0.421682 -0.243134 -0.241528 -0.148500 0.255693 0.247710 0.244759 0.238228 0.244675 0.236346 0.271337 0.296553 0.234028 0.252824 0.242530 0.231432 0.229983 0.00000 1.77339348e-01 -1.24935529e+00 -8.69243195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4508 -3.1755 -2.2094 3.8947 -97.9809 -123.1356 -127.2471 -1.6533 -2.8912 -10.5909 18.1403 -7.0144 -11.1258 -1.6533 -2.8912 -10.5909 1.5240 -128.3270 7.6171 -16.4192 -5.0764 3.6624 9.6766 2.3158 -20.9069 -19.7558 -4970.3460 -2869.6375 -241.0973 -17.2555 47.3469 -90.8421 -74.2775 31.7398 56.8542 -1246.2436 -1110.7378 -507.4074 -22.8887 -18.9062 18.6448 0 -823.5672706 6.95E-9 2.118E-5 13.4868488,-5.2150521,-8.2717967,-1.2291965,-2.1495665,-7.8740967 C01 [X(C20H13N1)] 0.1773393 -1.2493553 -0.8692432 @ -0.000036156 0.000036621 0.000005822 0.000017617 0.000018786 -0.000024943 -0.000049593 -0.000062109 -0.000030488 0.000003625 -0.000012451 0.000022727 -0.000045175 0.000017891 0.000020313 0.000068397 0.000087300 -0.000041984 -0.000001238 -0.000011227 0.000015763 -0.000002142 -0.000002677 0.000002414 -0.000012163 -0.000004737 -0.000005720 -0.000003068 0.000006495 -0.000001923 -0.000021210 -0.000001358 -0.000007714 0.000027410 -0.000002017 -0.000005168 0.000032450 0.000007029 0.000000070 -0.000058288 0.000000077 0.000001332 0.000001525 -0.000028468 0.000027143 0.000015388 -0.000042083 0.000000574 0.000007575 0.000009206 -0.000009121 0.000008742 -0.000004581 0.000004107 -0.000011758 -0.000005570 0.000004651 -0.000002732 0.000018169 -0.000003096 0.000062787 -0.000036908 -0.000006475 0.000000202 0.000003041 0.000017223 -0.000000167 0.000000307 0.000002513 0.000000577 0.000000488 0.000004986 -0.000003058 -0.000001388 0.000007306 -0.000004250 -0.000001327 0.000003561 0.000006886 -0.000003229 -0.000004843 0.000003108 0.000003426 0.000003267 -0.000007723 -0.000005356 -0.000005498 -0.000000291 0.000004222 -0.000003152 0.000003603 0.000002527 -0.000000516 -0.000003692 0.000003268 0.000002335 0.000003377 0.000005921 0.000002450 -0.000000564 0.000000710 0.000002086 254.22069999999985 AuxInfo=1/0/N:20,19,16,18,17,13,14,12,11,15,21,10,7,5,6,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s2;s7;s8;s4s9;s4;s5s11;s5;s6;s6;s13s14;s8;s9;s17;s18s19;s1s15;s7;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000187330 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H13N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 254.22069999999985 0 1 AuxInfo=1/0/N:20,19,16,18,17,13,14,12,11,15,21,10,7,5,6,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s2;s7;s8;s4s9;s4;s5s11;s5;s6;s6;s13s14;s8;s9;s17;s18s19;s1s15;s7;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-504.inp" -scrdir="/scratch/" chk=000187330-Freq.chk nprocshared=4 mem=3GB #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 000187330 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000082 0.000026 0.011026 0.003545 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.272235e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.9746845164 236 556 236 70 70 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 34 34 34 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 0 254.22069999999985 AuxInfo=1/0/N:20,19,16,18,17,13,14,12,11,15,21,10,7,5,6,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s2;s7;s8;s4s9;s4;s5s11;s5;s6;s6;s13s14;s8;s9;s17;s18s19;s1s15;s7;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.668926 0.000000 4.477494 1.480244 0.000000 6.086720 1.463009 2.534470 0.000000 5.731223 2.506784 1.449298 2.872955 0.000000 3.595824 2.597782 1.441488 3.883101 2.461940 0.000000 3.945814 1.413625 2.558178 2.450255 3.820769 3.133445 0.000000 4.892120 2.492299 3.869215 2.850468 4.988706 4.546795 1.424305 0.000000 6.274731 2.907318 4.385961 2.476114 5.189663 5.378106 2.484476 1.451518 0.000000 6.735107 2.494821 3.831106 1.410937 4.282780 5.073622 2.819438 2.460108 1.419165 0.000000 7.055764 2.518583 2.902042 1.448403 2.464310 4.327011 3.774386 4.292357 3.786663 2.471914 0.000000 6.897004 2.878862 2.517370 2.453791 1.451242 3.797321 4.275522 5.133385 4.921815 3.727819 1.374525 0.000000 6.134946 3.824333 2.500176 4.295970 1.424130 2.837009 5.030008 6.295204 6.595659 5.705093 3.739650 2.472202 0.000000 4.235945 3.864912 2.473682 5.000657 2.810624 1.412048 4.520646 5.940293 6.726549 6.295265 5.126985 4.256312 2.422150 0.000000 2.671465 3.181174 2.636088 4.596149 3.906357 1.537894 3.061960 4.337707 5.442436 5.511940 5.382648 5.120523 4.358880 2.490962 0.000000 5.494727 4.361451 2.886405 5.186482 2.455044 2.471893 5.318410 6.700557 7.261811 6.577562 4.913916 3.762749 1.399493 1.414883 3.822930 0.000000 4.860919 3.806737 5.056488 4.287805 6.287096 5.465910 2.498722 1.438066 2.488182 3.769829 5.727205 6.540960 7.523393 6.847797 4.910073 7.768389 0.000000 7.343516 4.344324 5.823063 3.803849 6.597196 6.782851 3.790387 2.491279 1.437723 2.509078 4.978584 6.213537 8.011035 8.146778 6.724506 8.699349 2.846268 0.000000 6.160893 4.953015 6.303051 5.130930 7.447658 6.815134 3.768546 2.460926 2.850959 4.268372 6.535100 7.517103 8.746160 8.208031 6.270934 9.083806 1.394089 2.455724 0.000000 7.297594 5.171582 6.628620 4.934831 7.582117 7.388125 4.278219 2.854135 2.459255 3.771731 6.218309 7.376003 8.962366 8.786374 7.068894 9.500304 2.456282 1.393895 1.436534 0.000000 1.193700 3.842620 3.522179 5.300697 4.816769 2.538347 3.313831 4.449881 5.757561 6.066973 6.217155 6.018343 5.248435 3.309851 1.477831 4.635725 4.689666 6.938756 6.057527 7.063466 0.000000 2.874010 2.183743 2.822371 3.453250 4.215875 2.888528 1.091203 2.143065 3.448356 3.905751 4.674383 4.953817 5.219902 4.221507 2.442216 5.227409 2.672821 4.632212 4.061316 4.870348 2.329807 0.000000 7.821256 3.482291 4.696862 2.164139 4.894184 6.014938 3.916120 3.457302 2.176389 1.097426 2.672711 4.041859 6.282544 7.161609 6.548850 7.294481 4.656593 2.745868 4.918969 4.130468 7.150293 5.001167 0.000000 8.089723 3.501264 3.997255 2.192635 3.463705 5.418877 4.635195 4.901795 4.095582 2.680473 1.096042 2.153104 4.622935 6.188622 6.447298 5.880060 6.309811 5.058856 6.934055 6.396029 7.275105 5.607225 2.411752 0.000000 7.836072 3.973968 3.492427 3.454448 2.189367 4.643523 5.367509 6.198499 5.892786 4.617899 2.151971 1.096102 2.659425 4.845070 6.049301 4.054675 7.611721 7.119734 8.551886 8.335792 6.965047 6.026858 4.744576 2.496923 0.000000 7.189162 4.678345 3.482146 4.889668 2.174519 3.932356 5.960423 7.151902 7.297522 6.267135 4.036409 2.664209 1.096146 3.423351 5.451162 2.172053 8.435064 8.675568 9.606197 9.714128 6.332834 6.233703 6.692430 4.729745 2.380616 0.000000 4.076452 4.754360 3.459811 5.983641 3.906256 2.164466 5.200391 6.608757 7.528777 7.224637 6.198021 5.349769 3.413038 1.096581 2.631191 2.173348 7.357781 8.920391 8.739875 9.445554 3.249610 4.712645 8.135721 7.265254 5.917218 4.327675 0.000000 3.171963 4.158177 3.438882 5.512917 4.522046 2.158577 4.117932 5.344434 6.424655 6.462629 6.185956 5.800800 4.715618 2.570119 1.106323 3.938466 5.848893 7.682388 7.178273 8.002009 2.089671 3.506424 7.469864 7.243843 6.643249 5.770225 2.321634 0.000000 3.206450 2.888664 2.803885 4.202062 4.162502 2.193406 2.570722 3.660194 4.735022 4.925134 5.162951 5.158881 4.878145 3.368374 1.104727 4.581949 4.210244 5.942974 5.505867 6.259268 2.110420 2.128910 5.960913 6.160794 6.157749 5.944271 3.633211 1.772272 0.000000 6.175482 5.454828 3.980630 6.250873 3.452253 3.458032 6.388977 7.780410 8.354014 7.649534 5.879707 4.645251 2.175252 2.181724 4.669899 1.094648 8.818321 9.791434 10.147361 10.588317 5.396000 6.237204 8.335309 6.792011 4.747625 2.518835 2.503179 4.606050 5.504344 0.000000 4.033287 4.137599 5.164294 4.920267 6.503584 5.289738 2.726335 2.189699 3.478617 4.645313 6.340227 6.978464 7.614967 6.610929 4.506256 7.664828 1.096560 3.942814 2.166754 3.454727 4.029541 2.438804 5.607978 7.042827 8.064230 8.594436 6.975457 5.384276 3.909900 8.665515 0.000000 8.360529 4.986315 6.435563 4.154653 7.024668 7.518089 4.669637 3.480903 2.189555 2.748368 5.097940 6.425001 8.448081 8.841102 7.593938 9.266236 3.942735 1.096488 3.454724 2.167342 7.907491 5.592826 2.529291 4.939866 7.222972 9.006487 9.678211 8.538233 6.813616 10.349892 5.039268 0.000000 6.476862 5.926686 7.215501 6.201038 8.419407 7.595519 4.658313 3.455639 3.946205 5.363558 7.613904 8.562486 9.678273 8.968120 6.898040 9.924957 2.162978 3.439493 1.095369 2.193173 6.526007 4.765336 5.996678 8.027302 9.607054 10.571838 9.410055 7.748198 6.152321 10.967955 2.500208 4.349787 0.000000 8.289408 6.244992 7.709211 5.916478 8.627200 8.481097 5.373651 3.949528 3.454880 4.667631 7.135230 8.345600 10.018722 9.880404 8.136280 10.585403 3.439891 2.163591 2.192965 1.095526 8.104160 5.945641 4.845943 7.204187 9.269462 10.743485 10.535551 9.049853 7.304001 11.674665 4.349255 2.502358 2.512679 0.000000 C20H13N 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 0 254.22069999999985 AuxInfo=1/0/N:20,19,16,18,17,13,14,12,11,15,21,10,7,5,6,9,8,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.1/rA:34N1C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3C3C2HHHHHHHHHHHHH/rB:;s2;s2;s3;s3;s2;s7;s8;s4s9;s4;s5s11;s5;s6;s6;s13s14;s8;s9;s17;s18s19;s1s15;s7;s10;s11;s12;s13;s14;s15;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5267558 0.2371548 0.1670913 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= 11628 NPrTT= 60511 LenC2= 10364 LenP2D= 34147. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 2.43D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -823.334160905931 -823.413629634363 -0.079468728431 -823.425821969519 -0.012192335156 -823.115484188121 0.310337781397 -823.541187195157 -0.425703007036 -823.566275257735 -0.025088062578 -823.566955756803 -0.000680499068 -823.567034762494 -0.000079005691 -823.567062148570 -0.000027386076 -823.567065616262 -0.000003467691 -823.567263246837 -0.000197630575 -823.567263627416 -0.000000380580 -823.567263402597 0.000000224820 -823.567263734914 -0.000000332317 -823.567263763658 -0.000000028744 -823.567263764225 -0.000000000568 -823.567263764441 -0.000000000216 -823.567263764466 -0.000000000025 -823.567263764484 -0.000000000018 -823.567263764 19 8.192116141047e+02 -4.781085002434e+03 1.703331440048e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 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= 27966 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728648. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.16D-14 1.00D-09 XBig12= 1.49D+03 2.19D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.16D-14 1.00D-09 XBig12= 1.97D+02 2.58D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.16D-14 1.00D-09 XBig12= 1.85D+00 1.08D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.16D-14 1.00D-09 XBig12= 9.50D-04 2.53D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 84 vectors produced by pass 4 Test12= 1.16D-14 1.00D-09 XBig12= 1.92D-07 3.46D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 15 vectors produced by pass 5 Test12= 1.16D-14 1.00D-09 XBig12= 2.28D-11 4.33D-07. 3 vectors produced by pass 6 Test12= 1.16D-14 1.00D-09 XBig12= 7.74D-15 6.48D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 510 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 246.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.866 15.891 245.944 3.151 -1.867 96.508 853.266 38.650 545.315 9.579 -11.977 168.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4064.900S 2017-10-12T12:48:42.000+02:00 -14.01910 -9.95565 -9.95501 -9.93994 -9.93610 -9.93166 -9.92863 -9.92623 -9.92342 -9.92318 -9.91848 -9.91778 -9.91636 -9.91489 -9.91440 -9.91363 -9.91328 -9.91279 -9.91251 -9.91243 -9.91136 -0.84269 -0.81576 -0.79651 -0.76752 -0.74644 -0.72141 -0.71565 -0.68943 -0.68208 -0.65541 -0.64601 -0.59076 -0.57652 -0.56161 -0.54564 -0.54109 -0.50521 -0.47748 -0.47517 -0.46614 -0.45746 -0.43944 -0.43528 -0.41994 -0.40748 -0.39830 -0.39631 -0.38976 -0.37769 -0.37551 -0.36815 -0.36691 -0.35157 -0.34597 -0.33927 -0.32969 -0.31251 -0.31174 -0.30631 -0.30333 -0.29607 -0.29123 -0.28969 -0.28003 -0.26678 -0.24856 -0.23338 -0.21041 -0.18708 -0.09482 -0.07703 -0.04831 -0.03366 -0.01929 -0.01541 -0.00877 0.00720 0.05047 0.06309 0.09084 0.09631 0.09883 0.10679 0.10785 0.11522 0.11654 0.12158 0.12785 0.13132 0.13422 0.14032 0.14980 0.16320 0.16813 0.17597 0.18456 0.19424 0.20401 0.20664 0.21514 0.21781 0.22324 0.23235 0.23378 0.24271 0.24725 0.25642 0.26102 0.26450 0.26909 0.28234 0.28446 0.29433 0.29528 0.30698 0.31354 0.31945 0.32069 0.32901 0.33243 0.33531 0.34170 0.34623 0.35017 0.35484 0.36207 0.36282 0.36931 0.37188 0.37569 0.37750 0.38119 0.38567 0.38874 0.39343 0.39964 0.40182 0.40242 0.41517 0.42158 0.42559 0.43069 0.44541 0.45401 0.46015 0.46871 0.47272 0.47954 0.48630 0.49505 0.50153 0.50561 0.51986 0.52713 0.54000 0.54643 0.54979 0.56829 0.58103 0.59961 0.60735 0.61029 0.62161 0.62318 0.63562 0.64179 0.65131 0.66176 0.67399 0.69637 0.70566 0.72653 0.73669 0.77292 0.77688 0.80098 0.82368 0.83100 0.84771 0.86651 0.89026 0.91698 0.93530 0.93578 0.94350 0.96193 0.97480 0.98237 0.98583 0.99158 1.00061 1.00976 1.03863 1.05774 1.10427 1.12973 1.13601 1.14899 1.16350 1.17415 1.18366 1.21257 1.22272 1.24320 1.24586 1.26239 1.29420 1.32564 1.34422 1.38295 1.41988 1.44125 1.46294 1.47823 22.24430 22.41735 22.48237 22.51145 22.51912 22.56494 22.57034 22.59018 22.61265 22.62609 22.64315 22.67722 22.68127 22.70875 22.74318 22.75775 22.77050 22.78121 22.78933 22.81914 31.48417 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 N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.008875 0.214911 0.094313 0.453171 0.422999 0.356085 -0.585904 0.366137 0.401733 -0.717509 -0.499542 -0.466869 -0.449213 -0.388521 -0.672920 -0.260745 -0.430512 -0.421700 -0.243139 -0.241518 -0.148477 0.255692 0.247717 0.244783 0.238215 0.244677 0.236340 0.271335 0.296560 0.234019 0.252804 0.242535 0.231438 0.229979 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 N C C C C C C C C C C C C C C C C C C C C -0.008875 0.214911 0.094313 0.453171 0.422999 0.356085 -0.330213 0.366137 0.401733 -0.469791 -0.254759 -0.228654 -0.204537 -0.152181 -0.105025 -0.026726 -0.177707 -0.179165 -0.011701 -0.011539 -0.148477 0.00000 -1.95061676e-01 -1.19652835e+00 9.37131291e-01 3.95866239e+02 1.58914284e+01 2.45944200e+02 3.15101437e+00 -1.86725398e+00 9.65077835e+01 -6.6634 -0.0005 -0.0004 0.0004 3.1555 5.0306 38.8904 60.6993 68.9091 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.8794 60.6977 68.9071 94.8445 128.6073 159.9584 180.6255 217.9641 267.3972 282.1897 305.4041 319.5022 369.0601 382.2768 401.1828 420.7338 464.5966 467.6001 475.6470 504.5584 517.6419 528.1605 563.2345 569.4975 596.0407 621.7013 652.6570 695.2859 715.6295 747.1643 756.3083 772.0825 782.2074 787.6936 806.0861 818.7712 848.1740 862.4395 894.0141 894.7445 908.5790 920.4751 924.9970 935.1219 967.3003 971.7998 976.9249 988.5532 993.1089 1009.2599 1018.8872 1094.9034 1126.7764 1157.3079 1172.7857 1173.7355 1191.5958 1199.0830 1212.3743 1230.1547 1250.1453 1275.6104 1286.9938 1298.4750 1301.3290 1327.2455 1372.8780 1397.3378 1412.1757 1423.3023 1434.1613 1440.5072 1447.0779 1458.7805 1483.7413 1495.9626 1560.4119 1569.3625 1592.1207 1607.2342 1629.8118 1638.0890 2190.2622 2999.6264 3054.1639 3117.8546 3121.4320 3122.2096 3124.6852 3127.4945 3131.8374 3144.5336 3146.7247 3162.6728 3163.3509 3181.5519 5.9305 6.5614 5.5476 5.5572 5.3189 5.5112 4.0170 4.6432 4.0741 5.1930 5.9540 4.8181 4.8635 2.7799 3.3267 6.3417 4.5365 4.4086 2.7268 4.2330 3.4669 6.0962 3.5280 4.9490 4.6729 6.5717 4.9524 5.0326 4.0461 4.3784 1.3020 1.6619 2.3138 3.7198 3.7241 2.0117 2.3764 1.4481 2.0682 3.5812 2.0041 1.9691 1.8382 2.1379 2.0448 2.1340 1.3974 1.4107 1.3502 3.5759 2.2740 2.2006 1.7761 1.4518 1.1807 1.1889 1.1385 1.3021 1.9659 1.6068 2.0975 2.1349 2.3979 1.5936 1.4785 2.3222 4.8512 5.1423 2.1596 2.5854 3.7782 2.8683 3.2227 1.1181 2.8463 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