Gaussian 09 GINC-KIMIK2069 CBGUSER 000035808 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.13779999999997 1 1 AuxInfo=1/0/N:14,11,13,12,10,9,6,4,8,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30NNNCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s5;s7;s3;s9;s10s12;s11;s4;s4;s6;s6;s8;s2;s3;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29852.inp" -scrdir="/scratch/" chk=000035808.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000035808 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 14 14 14 4 5 8 7 8 20 6 11 21 6 15 16 7 9 17 18 10 19 12 22 13 23 14 24 25 13 26 27 28 29 30 1.45 1.3797 1.337 1.3798 1.3369 1.0164 1.4568 1.4565 1.0197 1.524 1.0974 1.0962 1.3969 1.3899 1.0968 1.0969 1.3899 1.0779 1.4021 1.0824 1.4022 1.0823 1.5166 1.0963 1.0962 1.4112 1.0877 1.0878 1.0953 1.0953 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 7 7 8 6 6 11 1 1 1 6 6 15 1 1 7 3 3 3 4 4 17 2 2 5 1 1 2 5 5 12 7 7 13 3 3 3 14 14 24 9 9 13 10 10 12 11 11 11 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 8 8 8 20 20 11 21 21 6 15 16 15 16 16 7 9 9 4 17 18 17 18 18 5 10 10 2 19 19 12 22 22 13 23 23 14 24 25 24 25 25 13 26 26 12 27 27 28 29 30 29 30 30 125.8444 124.3125 109.8432 109.8451 125.1884 124.9666 110.9416 109.7979 109.8548 111.0562 107.9093 109.2857 110.4101 111.2999 106.7267 106.1341 131.3502 122.5157 110.3934 110.4681 110.2815 109.3753 108.9599 107.2948 106.1369 131.3416 122.5215 108.0407 126.4134 125.5458 115.6275 122.2916 122.0807 115.6251 121.7903 122.5846 110.1442 110.5977 110.3156 109.0339 108.7261 107.9668 121.8563 119.1427 119.001 121.854 119.1409 119.0051 111.2504 111.3119 110.197 108.2162 107.8774 107.8538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 8 8 8 4 4 8 8 4 4 5 5 8 8 20 20 7 7 20 20 11 11 11 21 21 21 6 6 6 21 21 21 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 7 7 2 2 5 5 5 5 22 22 7 7 23 23 3 3 3 24 24 24 25 25 25 9 9 26 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 4 4 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 13 6 15 16 6 15 16 7 9 7 9 2 19 2 19 5 10 5 10 1 19 1 19 4 17 18 4 17 18 14 24 25 14 24 25 3 17 18 3 17 18 3 17 18 2 10 2 10 12 22 12 22 13 23 13 23 13 26 13 26 12 27 12 27 28 29 30 28 29 30 28 29 30 10 27 10 27 90.0022 -148.8575 -33.1658 -89.999 31.1413 146.833 -179.9952 0.008 0.0058 -179.9909 179.9859 0.0774 -0.0151 -179.9236 -0.0148 179.9855 179.9787 -0.021 0.0186 179.9282 -179.9749 -0.0654 -179.5693 59.3296 -59.1098 58.8119 -62.2893 179.2713 179.5858 -59.8194 59.556 -58.8287 61.7662 -178.8585 179.221 -59.0296 57.9729 59.5618 -178.6888 -61.6863 -58.7763 62.973 179.9755 0.0053 -179.9949 -179.9976 0.0022 -179.9894 -0.1755 0.0143 179.8282 179.9893 0.0033 -0.0105 -179.9965 -0.0227 179.9506 -179.837 0.1363 0.0019 -179.9855 179.9878 0.0004 -59.87 60.9101 -179.4749 178.5997 -60.6203 58.9948 61.1162 -178.1037 -58.4887 0.0152 -179.9973 -179.9581 0.0293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 180 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6163 LenP2D= 20670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.35D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00187 0.00202 0.00329 0.00429 0.00586 0.00810 0.01766 0.01990 0.02014 0.02021 0.02043 0.02122 0.02150 0.02159 0.02187 0.02228 0.02488 0.02598 0.04350 0.04501 0.04690 0.04856 0.05549 0.05637 0.05683 0.05719 0.05819 0.08850 0.09167 0.09738 0.12485 0.12813 0.12960 0.13468 0.15951 0.15984 0.16000 0.16002 0.16010 0.16038 0.16084 0.16186 0.16374 0.21174 0.21991 0.22418 0.22736 0.22824 0.23580 0.23991 0.24244 0.24841 0.27200 0.29556 0.30757 0.33897 0.33999 0.34070 0.34119 0.34189 0.34216 0.34276 0.34294 0.34881 0.35073 0.35175 0.35716 0.35856 0.36387 0.37062 0.37619 0.39127 0.39522 0.42163 0.43738 0.44311 0.44605 0.44958 0.45371 0.46643 0.47865 0.51051 0.56492 0.57074 RFO step: Lambda=-3.60834300D-08. 1 2 3 0.00179143 0.00000193 0.00000000 0.00000441 0.00000417 0.00000417 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 2.80315 2.68478 2.56780 2.66818 2.57936 1.92939 2.74458 2.79625 1.93334 2.96093 2.08394 2.08073 2.69677 2.66441 2.08911 2.11132 2.66354 2.05282 2.66205 2.06617 2.66205 2.06648 2.90481 2.10941 2.09543 2.69709 2.06725 2.06723 2.08553 2.09074 2.08497 2.19024 2.19518 1.89269 1.90834 2.19920 2.17562 2.06450 2.01252 1.98746 1.96193 1.89350 1.89496 1.91536 1.91484 1.88135 1.86489 2.29599 2.12224 1.90903 1.92179 1.97205 1.90149 1.88750 1.87038 1.84740 2.30715 2.12863 1.91137 2.18457 2.18711 2.03335 2.13605 2.11378 2.03053 2.13488 2.11777 1.93332 1.94307 1.90263 1.91557 1.90428 1.86329 2.12586 2.08042 2.07691 2.12576 2.08015 2.07728 1.93485 1.93979 1.92912 1.89020 1.89239 1.87563 1.48045 -2.68138 -0.64126 -1.54035 0.58100 2.62112 -3.05062 0.10343 -0.01227 -3.14140 3.04956 -0.10913 0.01157 3.13607 -0.00149 3.13739 -3.13601 0.00288 -0.00629 -3.13076 3.12834 0.00387 -1.53833 2.65582 0.56517 2.30630 0.21727 -1.87338 -3.12603 -0.98936 1.06163 -0.67785 1.45882 -2.77338 3.11214 -1.06956 0.95780 1.00330 3.10478 -1.15104 -1.06071 1.04077 3.06814 0.00827 -3.13095 3.13891 -0.00031 3.12801 -0.01058 0.00043 -3.13817 -3.13862 0.00113 -0.00010 3.13965 -0.00014 -3.14050 3.13849 -0.00187 0.00038 3.14071 -3.13939 0.00093 -1.03516 1.06805 -3.13404 3.09541 -1.08456 0.99652 1.05938 -3.12059 -1.03950 -0.00027 -3.14059 3.14009 -0.00023 -0.00003 0.00003 -0.00002 -0.00001 0.00002 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00005 0.00001 0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -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 0.00001 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 -0.00001 -0.00001 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 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00007 -0.00001 0.00001 0.00004 0.00000 -0.00010 -0.00018 -0.00006 -0.00007 0.00001 -0.00002 0.00004 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00012 0.00011 -0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00021 0.00011 -0.00010 -0.00004 0.00006 0.00013 -0.00009 0.00004 -0.00001 -0.00001 0.00001 0.00021 -0.00016 0.00000 -0.00007 0.00000 0.00002 0.00001 -0.00001 0.00000 0.00003 0.00003 -0.00006 -0.00002 0.00000 0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00003 0.00005 -0.00007 0.00000 0.00001 0.00001 0.00002 -0.00002 0.00003 -0.00001 -0.00001 0.00008 -0.00004 -0.00001 0.00003 -0.00005 -0.00001 0.00035 0.00041 0.00048 0.00064 0.00071 0.00077 0.00026 0.00022 0.00001 -0.00002 -0.00035 -0.00020 -0.00009 0.00006 -0.00013 -0.00002 0.00028 0.00039 0.00014 -0.00001 -0.00026 -0.00042 0.00148 0.00153 0.00162 0.00089 0.00094 0.00103 0.00027 0.00019 0.00025 0.00089 0.00081 0.00087 0.00082 0.00071 0.00069 0.00084 0.00073 0.00072 0.00077 0.00066 0.00064 0.00007 -0.00003 0.00010 0.00000 0.00001 -0.00005 -0.00003 -0.00009 -0.00009 -0.00006 0.00003 0.00007 0.00002 -0.00002 0.00008 0.00004 -0.00004 0.00003 -0.00008 -0.00001 -0.00008 -0.00001 -0.00006 -0.00005 0.00001 -0.00003 -0.00003 0.00003 -0.00001 0.00002 -0.00005 0.00006 -0.00001 -0.00006 0.00004 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 0.00007 0.00005 -0.00003 0.00000 0.00000 -0.00004 -0.00003 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00004 0.00003 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 -0.00001 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0.00018 -0.00004 0.00003 -0.00006 0.00002 -0.00009 0.00011 -0.00005 -0.00001 0.00003 0.00000 -0.00011 -0.00011 -0.00001 -0.00009 0.00001 -0.00002 -0.00001 -0.00001 0.00006 0.00005 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00011 0.00008 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00008 0.00021 -0.00028 -0.00001 0.00007 0.00024 -0.00003 0.00001 -0.00003 -0.00001 0.00003 0.00031 0.00001 -0.00007 -0.00011 -0.00014 0.00000 0.00002 -0.00002 0.00000 0.00002 0.00006 -0.00008 -0.00004 0.00001 0.00003 -0.00003 0.00003 0.00000 0.00009 0.00009 0.00012 -0.00018 -0.00009 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00004 -0.00001 0.00049 0.00060 0.00065 0.00096 0.00107 0.00112 0.00031 0.00034 -0.00008 -0.00005 -0.00040 -0.00032 0.00001 0.00009 -0.00011 0.00004 0.00062 0.00077 0.00007 -0.00002 -0.00065 -0.00074 0.00164 0.00158 0.00162 0.00119 0.00113 0.00117 0.00024 0.00013 0.00022 0.00064 0.00053 0.00062 0.00141 0.00153 0.00140 0.00144 0.00157 0.00143 0.00130 0.00142 0.00129 0.00012 -0.00002 0.00010 -0.00004 0.00010 -0.00010 0.00012 -0.00008 -0.00025 -0.00008 -0.00008 0.00009 -0.00009 -0.00011 0.00010 0.00008 0.00011 0.00010 -0.00006 -0.00007 0.00000 0.00004 0.00003 -0.00004 -0.00001 -0.00002 0.00015 0.00019 0.00017 -0.00003 -0.00002 -0.00001 0.00000 2.80307 2.68489 2.56774 2.66817 2.57939 1.92939 2.74447 2.79613 1.93332 2.96084 2.08395 2.08071 2.69677 2.66440 2.08917 2.11137 2.66354 2.05282 2.66206 2.06616 2.66206 2.06647 2.90480 2.10944 2.09544 2.69707 2.06725 2.06724 2.08553 2.09075 2.08498 2.19012 2.19526 1.89268 1.90833 2.19921 2.17562 2.06448 2.01260 1.98766 1.96164 1.89349 1.89504 1.91560 1.91482 1.88136 1.86486 2.29598 2.12227 1.90934 1.92180 1.97198 1.90138 1.88736 1.87038 1.84742 2.30713 2.12863 1.91139 2.18463 2.18702 2.03331 2.13607 2.11381 2.03050 2.13491 2.11777 1.93340 1.94316 1.90275 1.91539 1.90418 1.86326 2.12588 2.08043 2.07688 2.12578 2.08014 2.07726 1.93488 1.93979 1.92913 1.89021 1.89235 1.87561 1.48094 -2.68078 -0.64061 -1.53940 0.58207 2.62224 -3.05031 0.10377 -0.01235 -3.14146 3.04915 -0.10944 0.01158 3.13617 -0.00161 3.13743 -3.13539 0.00365 -0.00622 -3.13078 3.12769 0.00313 -1.53670 2.65740 0.56679 2.30749 0.21840 -1.87221 -3.12579 -0.98922 1.06185 -0.67722 1.45935 -2.77276 3.11355 -1.06803 0.95920 1.00474 3.10635 -1.14960 -1.05941 1.04219 3.06943 0.00839 -3.13097 3.13901 -0.00035 3.12811 -0.01068 0.00055 -3.13825 -3.13888 0.00105 -0.00019 3.13974 -0.00024 -3.14062 3.13860 -0.00178 0.00050 3.14081 -3.13945 0.00087 -1.03516 1.06809 -3.13401 3.09536 -1.08457 0.99651 1.05952 -3.12041 -1.03933 -0.00030 -3.14061 3.14009 -0.00023 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000010 0.008821 0.001792 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.709340e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 7 8 9 9 10 10 11 11 11 12 12 13 14 14 14 4 5 8 7 8 20 6 11 21 6 15 16 7 9 17 18 10 19 12 22 13 23 14 24 25 13 26 27 28 29 30 1.4834 1.4207 1.3588 1.4119 1.3649 1.021 1.4524 1.4797 1.0231 1.5669 1.1028 1.1011 1.4271 1.4099 1.1055 1.1173 1.4095 1.0863 1.4087 1.0934 1.4087 1.0935 1.5372 1.1162 1.1089 1.4272 1.0939 1.0939 1.1036 1.1064 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 7 7 8 6 6 11 1 1 1 6 6 15 1 1 7 3 3 3 4 4 17 2 2 5 1 1 2 5 5 12 7 7 13 3 3 3 14 14 24 9 9 13 10 10 12 11 11 11 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 5 8 8 8 20 20 11 21 21 6 15 16 15 16 16 7 9 9 4 17 18 17 18 18 5 10 10 2 19 19 12 22 22 13 23 23 14 24 25 24 25 25 13 26 26 12 27 27 28 29 30 29 30 30 125.4913 125.7745 108.4433 109.3399 126.0052 124.6536 118.2871 115.3091 113.8728 112.41 108.4897 108.5734 109.742 109.7124 107.7932 106.8504 131.5506 121.5953 109.3796 110.1107 112.9901 108.9473 108.1459 107.1649 105.8483 132.1899 121.9616 109.5133 125.1669 125.3119 116.5024 122.3869 121.1105 116.341 122.3198 121.3391 110.7708 111.3295 109.0127 109.754 109.107 106.7584 121.8028 119.1991 118.9981 121.797 119.1838 119.0191 110.8586 111.1417 110.5304 108.3004 108.4259 107.4656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 8 8 8 4 4 8 8 4 4 5 5 8 8 20 20 7 7 20 20 11 11 11 21 21 21 6 6 6 21 21 21 1 1 1 15 15 15 16 16 16 1 1 9 9 1 1 7 7 2 2 5 5 5 5 22 22 7 7 23 23 3 3 3 24 24 24 25 25 25 9 9 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 4 4 4 4 4 4 5 5 5 5 8 8 8 8 7 7 7 7 8 8 8 8 6 6 6 6 6 6 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 13 13 13 6 15 16 6 15 16 7 9 7 9 2 19 2 19 5 10 5 10 1 19 1 19 4 17 18 4 17 18 14 24 25 14 24 25 3 17 18 3 17 18 3 17 18 2 10 2 10 12 22 12 22 13 23 13 23 13 26 13 26 12 27 12 27 28 29 30 28 29 30 28 29 30 10 27 10 84.8235 -153.6319 -36.7416 -88.2556 33.289 150.1793 -174.7879 5.9262 -0.7031 -179.989 174.7266 -6.2524 0.6629 179.6839 -0.0856 179.7592 -179.6799 0.1649 -0.3601 -179.3793 179.2409 0.2217 -88.14 152.1674 32.382 132.1414 12.4488 -107.3366 -179.1085 -56.686 60.8268 -38.8382 83.5843 -158.9028 178.3126 -61.2814 54.8781 57.485 177.891 -65.9495 -60.7741 59.6319 175.7913 0.474 -179.3905 179.8465 -0.0179 179.222 -0.6063 0.0244 -179.8039 -179.8299 0.0646 -0.0059 179.8886 -0.0083 -179.9376 179.8223 -0.107 0.0221 179.9492 -179.8736 0.0535 -59.3105 61.1948 -179.5675 177.3537 -62.141 57.0967 60.6978 -178.7968 -59.5592 -0.0154 -179.9427 179.914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.13779999999997 AuxInfo=1/0/N:14,11,13,12,10,9,6,4,8,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30NNNCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s5;s7;s3;s9;s10s12;s11;s4;s4;s6;s6;s8;s2;s3;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.163762 0.000000 3.729140 5.712474 0.000000 1.450040 3.562570 2.447825 0.000000 1.379750 2.219539 4.629627 2.519817 0.000000 2.452131 4.339578 1.456772 1.523956 3.338368 0.000000 2.219478 1.379775 5.789858 3.631187 1.396861 4.406859 0.000000 1.337013 1.336853 4.567237 2.464946 2.223442 3.288094 2.223359 0.000000 2.523805 3.553235 4.880779 3.149912 1.389933 3.792147 2.443443 3.587131 0.000000 3.553206 2.523737 6.988838 4.906231 2.443505 5.613330 1.389927 3.586998 2.891240 0.000000 4.851612 6.665743 1.456464 3.750824 5.652864 2.400032 6.741199 5.592531 5.834541 7.871550 0.000000 3.707542 4.098682 6.230376 4.525871 2.362997 5.113118 2.748594 4.529149 1.402138 2.458891 7.087498 0.000000 4.098708 3.707523 7.143620 5.233532 2.748670 5.874119 2.362984 4.529121 2.458895 1.402166 7.991313 1.411202 0.000000 6.141954 8.046725 2.437759 4.884487 6.975375 3.741606 8.130407 6.905175 7.063216 9.273741 1.516575 8.334330 9.332143 0.000000 2.070180 3.865959 2.707071 1.097423 3.328221 2.166391 4.237766 2.606460 4.106599 5.577404 4.060434 5.452089 6.056191 5.015879 0.000000 2.086647 4.205082 2.713941 1.096150 2.692332 2.176601 3.981586 3.284210 2.872310 5.104852 4.074946 4.254131 5.175934 5.030373 1.760203 0.000000 2.695006 4.459242 2.107745 2.152775 3.133478 1.096797 4.238767 3.670040 3.297772 5.266995 2.655918 4.504202 5.340487 4.061631 3.067833 2.525671 0.000000 2.680432 4.141233 2.105487 2.147507 3.696090 1.096872 4.482686 3.075705 4.417964 5.730114 2.651393 5.654048 6.202298 4.052969 2.498653 3.070766 1.766747 0.000000 2.158804 2.150463 4.607971 2.813705 3.266107 3.501361 3.262539 1.077897 4.596755 4.591469 5.589653 5.597412 5.595318 6.819865 2.564558 3.759407 4.120900 3.064506 0.000000 3.142031 1.016376 6.578218 4.492303 3.203060 5.214156 2.133794 2.092269 4.491320 2.891438 7.477168 4.869697 4.236623 8.865141 4.672519 5.181522 5.365495 4.875933 2.546359 0.000000 3.989348 6.103675 1.019698 2.642973 4.710274 2.041625 5.996931 5.019297 4.706704 7.118128 2.042032 6.041432 7.100512 2.634280 2.999204 2.474717 2.415925 2.952260 5.193801 7.034663 0.000000 2.882237 4.387147 4.326289 2.983374 2.170439 3.497724 3.431192 4.140134 1.082358 3.973589 5.276637 2.179344 3.447395 6.373248 3.975211 2.422298 2.972000 4.334834 5.041031 5.373114 3.968445 0.000000 4.381587 2.873844 7.899899 5.795279 3.427899 6.491050 2.165240 4.132315 3.973478 1.082302 8.752428 3.450583 2.184491 10.183227 6.374210 6.079712 6.188161 6.481651 5.024294 2.856852 8.096767 5.055810 0.000000 5.012413 6.781392 2.108666 4.074454 5.569851 2.661425 6.670248 5.859699 5.558717 7.666664 1.096252 6.694911 7.643977 2.141536 4.628766 4.296068 2.444215 3.013715 6.028733 7.620891 2.414753 4.972002 8.569253 0.000000 4.995238 6.565724 2.105109 4.063727 5.896642 2.655055 6.818506 5.495823 6.282577 7.983248 1.096172 7.511320 8.262152 2.137526 4.263828 4.631702 3.012148 2.432160 5.350350 7.273009 2.952145 5.884909 8.774226 1.773334 0.000000 4.642207 5.185130 6.741413 5.270529 3.357156 5.765823 3.835987 5.563548 2.152823 3.429924 7.529537 1.087743 2.159424 8.686399 6.230678 4.838060 5.060804 6.410288 6.620455 5.953557 6.423261 2.506927 4.335027 7.034664 8.056150 0.000000 5.185176 4.642178 8.172573 6.312449 3.836087 6.917881 3.357158 5.563509 3.429968 2.152847 8.972832 2.159488 1.087766 10.308248 7.139285 6.212595 6.324587 7.242413 6.617358 5.036947 8.098203 4.330459 2.515020 8.559793 9.252039 2.466011 0.000000 6.342028 8.212292 2.709876 5.029210 7.330565 4.064324 8.444534 6.983223 7.560260 9.671089 2.168839 8.893076 9.840785 1.095320 4.918424 5.236858 4.628020 4.268044 6.747097 8.985051 3.000914 6.912628 10.549710 3.064165 2.495692 9.320009 10.857686 0.000000 6.363934 8.393855 2.718923 5.046439 7.078493 4.075124 8.333353 7.281276 6.978080 9.419295 2.169625 8.222495 9.335341 1.095345 5.246831 4.951488 4.285737 4.629858 7.304774 9.276933 2.481416 6.161615 10.387691 2.498099 3.061708 8.459504 10.281495 1.774711 0.000000 6.993366 8.806381 3.387704 5.819869 7.780138 4.547097 8.889519 7.709438 7.846155 9.991953 2.155223 9.058182 10.036679 1.094778 5.997270 6.017204 4.734906 4.722801 7.611813 9.592204 3.639508 7.174578 10.878442 2.470721 2.462727 9.377473 10.981371 1.770448 1.770203 0.000000 1.5750602 0.3061049 0.2696524 -10.11037 -10.09011 -10.06457 -10.06418 -10.05476 -10.05432 -10.05072 -10.00892 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6.666487 4.586508 3.256299 5.311985 2.175061 2.119032 4.559916 2.966784 7.175643 4.951177 4.317083 8.682459 4.803520 5.284931 5.478517 4.920997 2.573824 0.000000 4.516957 6.526992 1.023078 3.268188 5.212398 2.103927 6.440385 5.469058 5.243394 7.528518 2.112245 6.505347 7.524913 2.606606 3.661809 3.334838 2.282584 2.809087 5.616309 7.414046 0.000000 2.941278 4.462100 4.410887 3.053928 2.198829 3.575444 3.478509 4.206172 1.093370 4.005186 5.764639 2.184379 3.471080 6.734710 4.054752 2.475385 3.021432 4.387959 5.114830 5.454397 4.583764 0.000000 4.482974 2.944912 7.994954 5.919739 3.481041 6.586968 2.197857 4.219972 4.005384 1.093534 8.927795 3.472720 2.186925 10.348411 6.548322 6.205026 6.270794 6.517895 5.125696 2.954600 8.490139 5.098662 0.000000 4.902499 6.474333 2.153399 3.825591 6.054633 2.807404 6.942533 5.247566 6.656090 8.234863 1.116250 7.971679 8.664323 2.183742 3.601475 4.481522 3.634312 2.535020 4.884271 7.120531 2.651034 6.326024 9.007185 0.000000 4.309166 6.070932 2.118529 3.057072 5.587434 2.797236 6.556953 4.725821 6.217719 7.915090 1.108855 7.612180 8.348865 2.169858 2.442240 3.563469 3.844516 2.912152 4.322174 6.767785 2.981517 5.846664 8.725680 1.785876 0.000000 4.715554 5.259824 6.800867 5.349555 3.395088 5.817739 3.880150 5.633115 2.164417 3.453854 8.174528 1.093943 2.178881 9.183705 6.334490 4.911584 5.080294 6.420981 6.697290 6.041630 6.877389 2.507374 4.357955 8.616734 8.275810 0.000000 5.275641 4.710797 8.244113 6.417169 3.883992 6.985284 3.393020 5.639329 3.454043 2.164247 9.461705 2.179103 1.093933 10.699970 7.283178 6.319202 6.368135 7.251233 6.702661 5.123897 8.499116 4.355839 2.510953 9.712541 9.433220 2.488232 0.000000 6.066705 8.128364 2.747298 4.597106 7.078008 4.133628 8.301651 6.844265 7.257174 9.541245 2.188355 8.625919 9.654690 1.103615 4.299512 4.545202 4.811045 4.676595 6.655150 8.950341 2.849096 6.540498 10.484078 3.107382 2.522283 9.020158 10.684004 0.000000 6.509651 8.446748 2.767579 5.145325 7.457287 4.141987 8.617884 7.227588 7.635514 9.815141 2.194016 8.943807 9.931491 1.106374 5.058039 5.295659 4.641560 4.458954 7.049670 9.235026 2.481666 6.967698 10.728454 2.550980 3.100117 9.329639 10.933463 1.791319 0.000000 6.693516 8.505819 3.440586 5.345978 7.865449 4.681592 8.921399 7.183750 8.284336 10.234859 2.183976 9.665113 10.541329 1.103321 4.888149 5.628723 5.488764 4.817269 6.767129 9.197786 3.660038 7.722074 11.082376 2.507640 2.509795 10.182010 11.599005 1.790257 1.781605 0.000000 1.7211445 0.2948563 0.2599186 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= 169 169 169 169 169 MxSgAt= 30 MxSgA2= 30. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 34272 LenC2= 6134 LenP2D= 20548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 167 167 167 167 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -591.756511224156 -591.765074176531 -0.008562952375 -591.829998825028 -0.064924648497 -590.351787144434 1.478211680595 -591.967179214854 -1.615392070421 -591.986809133850 -0.019629918996 -591.999345592953 -0.012536459103 -591.999869137392 -0.000523544438 -591.999973379195 -0.000104241803 -591.999983057091 -0.000009677896 -591.999987686306 -0.000004629215 -591.999988786574 -0.000001100268 -592.000129423331 -0.000140636757 -592.000129588724 -0.000000165393 -592.000129565438 0.000000023286 -592.000129630563 -0.000000065126 -592.000129634793 -0.000000004230 -592.000129634929 -0.000000000136 -592.000129634968 -0.000000000039 -592.000129634963 0.000000000006 -592.000129635 20 5.900308203994e+02 -3.084198609403e+03 1.040167519483e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.62826052e+00 -1.18813273e+00 1.71301107e-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 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.019300158 -0.001917422 -0.011906431 -0.018608598 -0.024108500 0.011081263 -0.008334706 -0.014557795 -0.004861909 0.011268493 -0.004253234 -0.008526333 0.002239698 0.012140697 -0.001340131 0.000248401 0.001771991 -0.003206111 -0.018073388 0.002549220 0.005632028 0.009104925 -0.014209601 -0.000194257 -0.003557185 0.009404848 -0.000490344 -0.006598629 0.005868505 0.001248948 0.014446548 0.000581433 0.000881483 0.006034402 0.007950999 -0.003631881 -0.010127637 -0.002394669 0.003838481 0.007259067 0.000062524 0.000924591 0.004860176 -0.001876506 -0.001795940 -0.001376057 0.004022005 -0.003123689 -0.009926799 0.008852079 0.010035374 0.003008413 -0.004758935 0.003939448 0.004093612 -0.004086648 -0.001182891 -0.001764335 -0.003617580 0.001162710 0.002945560 0.006036567 -0.009304493 0.004738381 0.005074652 -0.002499926 -0.007206668 -0.002162319 0.002793870 -0.003328013 0.009126930 0.010845041 -0.002913078 -0.005652540 0.003075006 -0.000540143 0.004201477 -0.000560191 -0.003557453 0.002106474 0.000837582 0.000925100 -0.004172911 -0.002903224 0.000805462 0.005625395 -0.004527454 0.004634292 0.002392865 0.003759378 0.024108500 0.007221348 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -592.014397322621 -592.014429328722 -0.000032006101 -592.014367263272 0.000062065449 -592.014366049421 0.000001213851 -592.014367790328 -0.000001740907 -592.014367786637 0.000000003691 -592.014367816319 -0.000000029682 -592.014367818779 -0.000000002461 -592.014367818817 -0.000000000038 -592.014367818838 -0.000000000021 -592.014367819 10 5.890522682559e+02 -3.060167621178e+03 1.029000448912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383079. IVT= 109426 IEndB= 109426 NGot= 402653184 MDV= 291858878 LenX= 291858878 LenY= 291828853 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 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 -14.243346 -14.239252 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.15924 0.83095 0.83511 0.71397 1.00907 0.99234 1.07439 0.09933 0.07864 0.33628 1.15913 0.83112 0.83239 0.73333 0.99147 1.02759 1.10572 0.10788 0.20743 0.38479 1.15921 0.83125 0.82077 0.72313 0.90027 0.94433 1.23787 0.06850 0.13607 0.49609 1.17438 0.81411 0.74361 0.64730 0.73645 0.95473 0.93278 0.06883 0.19079 0.12580 1.17430 0.81399 0.76307 0.33510 0.80877 0.92633 0.87225 -0.10025 -0.04457 0.15875 1.17433 0.81429 0.73315 0.62476 0.82708 0.93166 0.87180 0.05199 0.21669 0.13487 1.17431 0.81400 0.76298 0.32549 0.95724 0.79622 0.84918 -0.08086 -0.01255 0.16265 1.17434 0.81429 0.77860 0.40841 0.86451 0.89907 0.81373 0.06338 0.10409 0.14972 1.17435 0.81411 0.75283 0.53852 0.94194 0.88336 0.80198 0.11896 0.07487 0.20588 1.17435 0.81414 0.75199 0.54288 0.90554 0.91204 0.80829 0.07811 0.10324 0.20905 1.17435 0.81434 0.73452 0.60801 0.82943 0.85712 0.93488 0.04730 0.12945 0.19240 1.17443 0.81412 0.75979 0.54926 0.89351 0.92979 0.77225 -0.03144 0.14320 0.19401 1.17444 0.81414 0.76131 0.54195 0.94682 0.88367 0.76339 0.11582 0.00958 0.17283 1.17422 0.81438 0.72472 0.69258 0.87338 0.91535 0.92647 0.13941 0.21523 0.20533 0.51113 0.23552 0.50915 0.22476 0.51442 0.24063 0.51078 0.28333 0.50117 0.18800 0.47794 0.14936 0.49905 0.20197 0.50944 0.22211 0.50847 0.22242 0.51285 0.27879 0.51763 0.27937 0.51030 0.22737 0.51021 0.22484 0.50821 0.25642 0.50903 0.27439 0.50785 0.25730 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.129327 -0.380847 -0.317483 -0.388789 0.292259 -0.380621 0.251332 -0.070139 -0.306788 -0.299621 -0.321802 -0.198918 -0.183946 -0.681070 0.253343 0.266083 0.244942 0.205890 0.310831 0.372702 0.298984 0.268451 0.269103 0.208356 0.203002 0.262337 0.264951 0.235372 0.216575 0.234842 1.00000 -9.08257558e-01 -1.19355346e+00 6.38687708e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.3086 -3.0337 1.6234 4.1435 -38.7503 -57.0124 -81.7879 3.3451 -1.3942 -7.4783 20.4332 2.1711 -22.6044 3.3451 -1.3942 -7.4783 -54.9503 -36.8892 -5.5533 -39.3798 4.8530 23.3430 -11.9184 -8.4872 7.2645 22.9445 -3637.3886 -541.8092 -229.8862 -8.7486 -58.4815 30.4534 13.2660 -50.4430 70.1287 -734.2176 -820.5706 -139.5011 -6.4259 -15.0090 12.3904 0 -592.0143678 9.653E-9 1.648E-5 15.1916209,1.6141707,-16.8057916,2.487022,-1.0365709,-5.5599668 C01[X(C11H16N3)] -1.3205945 -1.2767875 0.5771316 @ 0.000051742 -0.000036466 -0.000002239 -0.000015497 0.000019744 0.000053706 0.000012934 -0.000009663 0.000020021 -0.000023754 -0.000000624 0.000022973 -0.000027711 0.000029191 0.000007219 0.000024060 0.000006067 -0.000053224 0.000013237 -0.000014432 -0.000009146 0.000018170 0.000033831 -0.000009031 0.000013539 -0.000003204 -0.000021612 -0.000011410 -0.000008439 0.000002375 -0.000052854 0.000023559 -0.000011437 -0.000009416 -0.000007684 -0.000001488 0.000010158 0.000012426 -0.000006935 -0.000002054 -0.000015433 0.000010997 -0.000007953 -0.000008599 -0.000001659 0.000013670 -0.000009738 -0.000002112 -0.000024819 0.000007552 0.000003520 0.000007871 -0.000006954 0.000001025 -0.000008601 -0.000000126 0.000017628 -0.000008947 -0.000001171 -0.000013693 -0.000006302 0.000000999 -0.000001033 0.000000095 -0.000004014 -0.000005016 0.000001107 0.000008084 0.000002092 0.000017079 -0.000000222 0.000009568 0.000008446 -0.000005851 0.000007609 0.000000998 -0.000002103 -0.000011564 0.000000514 0.000003435 -0.000006913 0.000002857 -0.000006887 -0.000001407 0.000002393 -0.000000304 -0.000001037 0.000000448 -0.000002973 0.000000811 174.13779999999997 AuxInfo=1/0/N:14,11,13,12,10,9,6,4,8,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30NNNCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s5;s7;s3;s9;s10s12;s11;s4;s4;s6;s6;s8;s2;s3;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000035808 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C11H16N3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.13779999999997 1 1 AuxInfo=1/0/N:14,11,13,12,10,9,6,4,8,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30NNNCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s5;s7;s3;s9;s10s12;s11;s4;s4;s6;s6;s8;s2;s3;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28886.inp" -scrdir="/scratch/" chk=000035808-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 000035808 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000183 0.000054 0.090848 0.031552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.159359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 850.1005151751 172 400 172 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.13779999999997 AuxInfo=1/0/N:14,11,13,12,10,9,6,4,8,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30NNNCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s5;s7;s3;s9;s10s12;s11;s4;s4;s6;s6;s8;s2;s3;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.224519 0.000000 3.787915 5.803794 0.000000 1.483364 3.657842 2.464683 0.000000 1.420724 2.265092 4.690153 2.581843 0.000000 2.535261 4.439588 1.452370 1.566858 3.402374 0.000000 2.287009 1.411943 5.870323 3.725031 1.427071 4.489592 0.000000 1.358820 1.364937 4.650018 2.530498 2.255292 3.388566 2.265637 0.000000 2.581412 3.613722 4.950966 3.222855 1.409943 3.857568 2.476449 3.640862 0.000000 3.634951 2.579400 7.065785 5.008863 2.480460 5.690036 1.409484 3.652201 2.911877 0.000000 4.598223 6.432543 1.479711 3.302304 5.739697 2.517099 6.780942 5.153815 6.219522 8.077850 0.000000 3.779674 4.167237 6.293286 4.608131 2.396866 5.170501 2.786583 4.594013 1.408694 2.477945 7.588236 0.000000 4.182864 3.771806 7.215370 5.333040 2.790440 5.942172 2.394387 4.598469 2.478011 1.408698 8.402627 1.427241 0.000000 5.979068 7.914822 2.483073 4.580113 7.051075 3.839028 8.187073 6.629250 7.353287 9.452844 1.537159 8.719083 9.660095 0.000000 2.110458 3.996672 2.699691 1.102776 3.415315 2.199652 4.368463 2.699093 4.199409 5.723112 3.037924 5.562456 6.192900 4.295962 0.000000 2.110263 4.305663 2.724343 1.101074 2.749970 2.198009 4.077989 3.348136 2.938651 5.209203 3.750758 4.332964 5.276629 4.767472 1.780611 0.000000 2.793306 4.569623 2.106100 2.191360 3.191957 1.105509 4.318210 3.784529 3.340632 5.330722 3.404044 4.534581 5.387061 4.556050 3.101940 2.519726 0.000000 2.735783 4.188916 2.150629 2.189458 3.715574 1.117264 4.508532 3.146730 4.444170 5.747874 2.683292 5.665453 6.213687 4.154132 2.556982 3.102169 1.788706 0.000000 2.174120 2.181111 4.703789 2.871269 3.304973 3.618601 3.313058 1.086308 4.658100 4.667246 4.886689 5.669971 5.673702 6.364840 2.641941 3.815561 4.256135 3.179161 0.000000 3.202173 1.020989 6.666487 4.586507 3.256299 5.311984 2.175060 2.119032 4.559916 2.966784 7.175643 4.951177 4.317083 8.682458 4.803519 5.284931 5.478516 4.920997 2.573824 0.000000 4.516957 6.526992 1.023078 3.268188 5.212398 2.103926 6.440385 5.469058 5.243394 7.528518 2.112245 6.505346 7.524913 2.606607 3.661809 3.334838 2.282584 2.809086 5.616309 7.414046 0.000000 2.941278 4.462100 4.410887 3.053928 2.198829 3.575443 3.478510 4.206171 1.093370 4.005186 5.764639 2.184379 3.471080 6.734710 4.054752 2.475385 3.021432 4.387959 5.114829 5.454396 4.583764 0.000000 4.482973 2.944911 7.994954 5.919738 3.481041 6.586968 2.197857 4.219971 4.005384 1.093533 8.927795 3.472720 2.186925 10.348410 6.548322 6.205025 6.270793 6.517894 5.125695 2.954600 8.490138 5.098662 0.000000 4.902498 6.474332 2.153399 3.825591 6.054632 2.807403 6.942532 5.247565 6.656089 8.234862 1.116249 7.971679 8.664323 2.183742 3.601475 4.481521 3.634312 2.535020 4.884269 7.120530 2.651034 6.326024 9.007184 0.000000 4.309166 6.070932 2.118529 3.057073 5.587434 2.797236 6.556953 4.725822 6.217719 7.915090 1.108854 7.612180 8.348865 2.169858 2.442240 3.563469 3.844516 2.912153 4.322174 6.767785 2.981518 5.846664 8.725680 1.785876 0.000000 4.715554 5.259824 6.800868 5.349555 3.395088 5.817739 3.880151 5.633115 2.164417 3.453854 8.174528 1.093943 2.178881 9.183705 6.334490 4.911584 5.080294 6.420982 6.697290 6.041630 6.877389 2.507374 4.357955 8.616734 8.275811 0.000000 5.275642 4.710798 8.244113 6.417169 3.883993 6.985284 3.393021 5.639329 3.454043 2.164247 9.461706 2.179103 1.093933 10.699970 7.283179 6.319203 6.368135 7.251233 6.702661 5.123897 8.499115 4.355840 2.510953 9.712541 9.433221 2.488232 0.000000 6.066704 8.128364 2.747298 4.597107 7.078008 4.133629 8.301651 6.844265 7.257174 9.541246 2.188356 8.625919 9.654690 1.103616 4.299512 4.545202 4.811046 4.676595 6.655150 8.950341 2.849096 6.540498 10.484078 3.107382 2.522283 9.020159 10.684004 0.000000 6.509651 8.446748 2.767579 5.145325 7.457287 4.141987 8.617884 7.227588 7.635514 9.815141 2.194017 8.943807 9.931492 1.106375 5.058039 5.295659 4.641561 4.458954 7.049669 9.235026 2.481666 6.967698 10.728454 2.550981 3.100118 9.329640 10.933464 1.791319 0.000000 6.693515 8.505819 3.440585 5.345978 7.865448 4.681592 8.921398 7.183750 8.284335 10.234858 2.183975 9.665113 10.541329 1.103321 4.888149 5.628723 5.488764 4.817269 6.767128 9.197785 3.660038 7.722074 11.082376 2.507640 2.509795 10.182010 11.599004 1.790258 1.781605 0.000000 C11H16N3(1+) 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 0 174.13779999999997 AuxInfo=1/0/N:14,11,13,12,10,9,6,4,8,7,5,3,2,1/CRV:3.3,4.3,5.3,6.3,9.3,10.3,11.3/rA:30NNNCC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHH/rB:;;s1;s1;s3s4;s2s5;s1s2;s5;s7;s3;s9;s10s12;s11;s4;s4;s6;s6;s8;s2;s3;s9;s10;s11;s11;s12;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7211442 0.2948564 0.2599186 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= 6786 NPrTT= 34272 LenC2= 6134 LenP2D= 20548. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 6.67D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -591.777934266919 -591.788244168071 -0.010309901152 -591.858597593737 -0.070353425666 -590.562746253857 1.295851339880 -591.985534450829 -1.422788196973 -592.001836737111 -0.016302286282 -592.013755337431 -0.011918600320 -592.014252438252 -0.000497100821 -592.014324614054 -0.000072175802 -592.014331018720 -0.000006404666 -592.014334033866 -0.000003015146 -592.014352115784 -0.000018081917 -592.014352112382 0.000000003401 -592.014352290463 -0.000000178080 -592.014352336507 -0.000000046044 -592.014352351670 -0.000000015163 -592.014352351984 -0.000000000314 -592.014352352006 -0.000000000022 -592.014352352019 -0.000000000013 -592.014352352 19 5.890523599348e+02 -3.060167665562e+03 1.029000438100e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383367. IVT= 109714 IEndB= 109714 NGot= 402653184 MDV= 291858590 LenX= 291858590 LenY= 291828565 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113282512. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 6.64D-15 1.08D-09 XBig12= 5.76D+02 1.70D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 6.64D-15 1.08D-09 XBig12= 7.91D+01 1.89D+00. 90 vectors produced by pass 2 Test12= 6.64D-15 1.08D-09 XBig12= 5.21D-01 8.20D-02. 90 vectors produced by pass 3 Test12= 6.64D-15 1.08D-09 XBig12= 7.82D-05 1.01D-03. 48 vectors produced by pass 4 Test12= 6.64D-15 1.08D-09 XBig12= 1.01D-08 1.10D-05. 4 vectors produced by pass 5 Test12= 6.64D-15 1.08D-09 XBig12= 4.56D-13 5.94D-08. 2 vectors produced by pass 6 Test12= 6.64D-15 1.08D-09 XBig12= 3.28D-16 4.09D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 414 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 217.925 2.182 143.903 9.522 -2.599 76.738 355.492 -6.272 310.862 28.671 -9.851 122.817 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1290.300S Fri May 5 11:15:29 2017 -14.24335 -14.23926 -14.09617 -10.16184 -10.11476 -10.11046 -10.08573 -10.06309 -10.06299 -10.05925 -10.05278 -10.05240 -10.02350 -9.97415 -1.13804 -1.02405 -0.94052 -0.93324 -0.85198 -0.84172 -0.83320 -0.77954 -0.74373 -0.73609 -0.72121 -0.68601 -0.66164 -0.65038 -0.62652 -0.61301 -0.60382 -0.58249 -0.55594 -0.55302 -0.54363 -0.54238 -0.52535 -0.51674 -0.49683 -0.49056 -0.47132 -0.46575 -0.46166 -0.44951 -0.43988 -0.41596 -0.41270 -0.39975 -0.37415 -0.36669 -0.28466 -0.22911 -0.17417 -0.17282 -0.10656 -0.07132 -0.06487 -0.05297 -0.04627 -0.04310 -0.02483 -0.02359 -0.01559 -0.00192 0.00294 0.00798 0.01391 0.01596 0.02938 0.03183 0.05142 0.05534 0.06130 0.07056 0.07833 0.07952 0.08553 0.09559 0.10016 0.11139 0.11419 0.12159 0.12678 0.13988 0.14553 0.14974 0.15901 0.16014 0.18018 0.18544 0.19237 0.19805 0.20175 0.20629 0.21324 0.22217 0.22471 0.23851 0.24539 0.25006 0.25155 0.26260 0.27424 0.28035 0.28286 0.28849 0.29392 0.31374 0.33408 0.35322 0.35982 0.37381 0.39663 0.42583 0.43959 0.45342 0.47135 0.47804 0.48492 0.51609 0.52060 0.53445 0.56624 0.60475 0.65523 0.66494 0.68301 0.68428 0.73933 0.75037 0.76355 0.77906 0.79071 0.80128 0.81347 0.82506 0.85684 0.88236 0.91754 0.92695 0.95133 0.96765 0.97703 0.98892 1.00093 1.00795 1.01227 1.03021 1.07180 1.08867 1.10128 1.13939 1.15267 1.23126 1.30159 1.32398 1.33602 1.36574 22.13365 22.28251 22.36168 22.39456 22.42585 22.43048 22.48522 22.49561 22.51910 22.53930 22.61802 31.29140 31.33957 31.38009 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 N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.129327 -0.380808 -0.317458 -0.388846 0.292225 -0.380651 0.251380 -0.070176 -0.306758 -0.299683 -0.321713 -0.198871 -0.183970 -0.681067 0.253385 0.266100 0.244957 0.205912 0.310859 0.372697 0.298958 0.268440 0.269098 0.208321 0.202973 0.262311 0.264952 0.235368 0.216558 0.234835 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 N N N C C C C C C C C C C C -0.129327 -0.008111 -0.018500 0.130638 0.292225 0.070218 0.251380 0.240682 -0.038317 -0.030585 0.089581 0.063439 0.080982 0.005694 1.00000 -1.31915732e+00 1.38329384e+00 -2.31894038e-01 2.17925181e+02 2.18212000e+00 1.43902900e+02 9.52205503e+00 -2.59876738e+00 7.67380166e+01 -9.7321 -0.0004 -0.0003 0.0004 2.2511 12.4257 26.9110 35.9880 45.1068 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 26.8653 35.5890 45.0965 77.7814 92.2155 199.3329 218.0563 234.0565 249.8811 263.4509 308.7762 355.9891 418.9123 444.2280 465.1585 501.8011 542.7605 567.9967 591.9859 629.4982 677.0801 734.7887 755.6758 761.3041 766.5208 787.9159 809.4891 821.2448 866.6140 872.4660 877.7602 959.4981 992.3798 1003.8923 1011.8695 1035.3105 1045.3438 1069.3915 1107.1059 1127.7672 1147.0518 1155.8560 1181.4574 1185.3180 1214.6933 1233.2880 1259.1755 1269.9192 1283.8250 1293.3710 1314.7928 1352.7992 1355.6270 1366.0631 1399.0151 1406.5873 1422.3865 1452.9421 1455.7941 1461.4480 1472.5004 1475.5748 1482.0545 1491.7422 1499.3606 1534.1082 1614.9958 1628.8016 2884.3487 2898.4707 2985.4837 2990.4785 3040.0362 3050.3090 3083.7825 3104.6319 3120.7262 3160.4764 3167.7895 3178.1925 3189.6445 3264.2539 3526.5408 3582.2669 3.8623 2.5045 2.3409 3.2610 3.1908 3.7266 4.0792 1.3532 1.7379 2.4760 3.4018 3.6674 2.9069 1.8540 3.3271 2.3490 4.7306 3.4898 4.3566 3.9459 1.1656 4.0939 3.7521 4.3086 1.2704 1.4293 1.1086 1.4562 1.3988 2.3332 3.2606 1.3603 3.9628 1.3419 2.1127 2.1811 2.7936 2.7276 1.9335 1.6230 1.5815 1.2739 1.2112 2.6196 1.8126 2.5246 1.1368 1.4739 2.2095 1.2056 1.4731 1.4373 1.4052 1.2874 1.2303 3.1026 4.7520 1.2334 1.7748 1.3045 1.1724 1.0577 1.0588 2.3404 1.0841 4.0476 7.0495 7.0842 1.0700 1.0692 1.0814 1.0464 1.0883 1.0633 1.0985 1.1004 1.1069 1.0879 1.0910 1.0969 1.1009 1.1021 1.0769 1.0833 0.0016 0.0019 0.0028 0.0116 0.0160 0.0872 0.1143 0.0437 0.0639 0.1013 0.1911 0.2738 0.3006 0.2156 0.4241 0.3485 0.8211 0.6633 0.8995 0.9213 0.3148 1.3023 1.2624 1.4713 0.4398 0.5228 0.4280 0.5787 0.6190 1.0464 1.4801 0.7379 2.2994 0.7968 1.2745 1.3774 1.7986 1.8378 1.3963 1.2162 1.2260 1.0028 0.9961 2.1685 1.5757 2.2624 1.0620 1.4004 2.1456 1.1882 1.5003 1.5498 1.5215 1.4155 1.4188 3.6166 5.6645 1.5340 2.2162 1.6415 1.4977 1.3568 1.3703 3.0686 1.4359 5.6126 10.8331 11.0734 5.2447 5.2921 5.6788 5.5135 5.9260 5.8287 6.1548 6.2489 6.3512 6.4022 6.4506 6.5282 6.5988 6.9190 7.8909 8.1903 1.0381 0.4122 0.4028 2.1847 0.5714 0.1376 14.0780 1.9435 2.6881 17.9625 3.4736 23.1781 11.9399 91.3602 2.2678 64.6518 4.5043 2.3671 4.4000 8.0661 97.7055 0.9666 7.6112 9.1488 144.2960 3.3675 6.2832 3.7357 0.1764 0.3155 1.3519 2.4405 22.9621 0.0459 1.8283 13.9755 10.6089 1.3850 4.2222 32.8346 9.5294 8.0448 3.5081 85.9517 43.1679 15.7255 5.2003 4.6640 5.2636 16.7730 2.1342 31.0182 6.5031 23.2745 20.7475 41.3723 11.5643 12.8093 28.3674 5.8840 21.0364 12.5133 7.3923 4.3063 12.6876 35.4678 16.5480 7.0434 54.0341 93.8290 20.3370 40.6193 9.0564 15.2363 37.1017 25.6093 4.6470 0.3202 1.0921 1.1689 0.8947 23.3727 22.3531 191.0797 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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