Gaussian 09 GINC-KIMIK2030 CBGUSER 000210890 EM64L-G09RevD.01 20-Nov-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 228.1685999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,8,9,10,11,18,12,5,6,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.2,16.2/rA:36NNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2s3s4;s11;s11;s13;s14;s15s16;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1978.inp" -scrdir="/scratch/" chk=000210890.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 000210890 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 7 8 11 9 10 12 12 18 12 32 18 33 34 18 35 36 9 19 20 10 21 22 23 24 25 26 13 14 15 27 16 28 17 29 17 30 31 1.494 1.4995 1.4279 1.5033 1.4984 1.4613 1.4329 1.3166 1.2927 1.0171 1.427 1.0209 1.0147 1.4171 1.0119 1.0209 1.5373 1.115 1.1146 1.5389 1.1147 1.1139 1.1169 1.1114 1.1147 1.1123 1.4149 1.4144 1.3926 1.0894 1.3948 1.0854 1.3985 1.0898 1.3976 1.09 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 7 8 9 9 10 12 12 18 18 33 18 18 35 1 1 1 9 9 19 1 1 1 10 10 21 2 2 2 7 7 23 2 2 2 8 8 25 1 1 13 2 2 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 3 3 5 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 10 12 12 18 32 33 34 34 35 36 36 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 14 14 3 4 4 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 5 6 6 112.0828 118.1636 116.0806 111.9622 114.085 113.726 126.4257 119.1471 113.871 115.7355 110.9837 117.9262 115.7332 112.2568 112.761 106.4762 111.1716 110.6986 109.437 106.0581 111.1087 111.7088 107.248 109.5587 109.5127 107.5972 110.6033 112.2823 106.6986 109.8651 110.7911 106.4881 113.1298 106.3994 111.0389 110.1643 109.2501 106.6292 120.478 120.531 118.6689 115.3345 121.8382 122.8261 120.3625 120.1078 119.5287 120.0563 121.1303 118.809 120.745 119.4879 119.767 120.9865 119.31 119.7034 119.1799 120.3918 120.4282 117.6407 127.6115 114.6762 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 18 18 12 12 32 32 33 33 34 34 35 35 36 36 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 14 14 1 1 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 18 18 12 12 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 19 20 9 19 20 10 21 22 10 21 22 13 14 13 14 7 23 24 7 23 24 8 25 26 8 25 26 3 4 3 4 2 4 5 6 2 3 3 6 3 6 3 5 3 5 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31 32.7673 -88.8205 156.0993 -106.2897 132.1225 17.0424 26.4149 -96.2645 146.0685 166.3828 43.7034 -73.9636 -24.5877 162.0155 -162.0499 24.5533 28.0792 -95.0393 148.6557 159.0351 35.9167 -80.3883 30.9012 -90.1935 154.1597 -100.2375 138.6678 23.021 169.9574 -9.6627 -59.956 120.4239 -41.0442 138.5717 169.4934 -13.7646 173.525 -6.0664 6.0326 -171.1275 136.4264 -40.7337 158.2231 -24.953 21.2234 -161.9527 -63.6947 60.8145 178.2001 55.4697 179.9789 -62.6355 172.0149 -63.4759 53.9097 -61.8559 57.0855 173.9035 62.0564 -179.0022 -62.1843 179.8496 -61.209 55.609 -173.2317 6.4098 0.2864 179.9279 173.2195 -6.0047 -0.2951 -179.5192 -0.2164 179.8712 -179.86 0.2276 0.2357 -179.8535 179.4777 -0.6115 0.1485 -179.8599 -179.9393 0.0523 -0.1586 179.8498 179.9309 -0.0607 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 216 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9172 LenP2D= 29753. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 7.59D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00322 0.00406 0.00479 0.00624 0.00731 0.01200 0.01337 0.01442 0.01537 0.01775 0.01799 0.01908 0.02020 0.02060 0.02114 0.02128 0.02133 0.02141 0.02152 0.02282 0.02628 0.03014 0.03226 0.03656 0.04203 0.04913 0.05234 0.05379 0.05576 0.05902 0.05994 0.06722 0.08050 0.08855 0.09014 0.09117 0.09156 0.09582 0.09731 0.10674 0.12421 0.14606 0.15261 0.15800 0.15984 0.16002 0.16014 0.16049 0.16134 0.17009 0.18394 0.20136 0.21807 0.21959 0.22031 0.22474 0.23628 0.23798 0.24309 0.25266 0.26228 0.26682 0.27012 0.27940 0.29981 0.31118 0.31477 0.31783 0.31953 0.31969 0.32023 0.32089 0.32219 0.32383 0.32484 0.32554 0.34660 0.34786 0.34828 0.35114 0.35173 0.35409 0.35645 0.38542 0.40564 0.42013 0.42431 0.42584 0.43554 0.44082 0.44463 0.44749 0.45138 0.45616 0.45949 0.46327 0.47383 0.49403 0.56254 0.64468 0.69460 RFO step: Lambda=-3.51780716D-07. 1 2 3 0.00144575 0.00000224 0.00000000 0.00000733 0.00000727 0.00000727 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 2.79016 2.78706 2.64904 2.80917 2.81465 2.69142 2.68298 2.50319 2.49316 1.95986 2.62792 1.92208 1.92100 2.63368 1.92295 1.93248 2.90571 2.10419 2.09031 2.91508 2.10155 2.09111 2.09544 2.08510 2.09465 2.08372 2.70513 2.70530 2.66320 2.06798 2.66335 2.06818 2.67303 2.07239 2.67275 2.07238 2.06891 2.03453 2.12437 2.12425 2.00453 2.02161 2.09838 2.11213 1.92685 2.03007 2.12203 2.08382 2.11965 2.03567 2.08655 1.93624 1.94861 1.90669 1.92282 1.87586 1.87093 1.92176 1.95618 1.90629 1.91977 1.88119 1.87657 1.93652 1.92086 1.89843 1.92630 1.92796 1.85178 1.95065 1.92762 1.89872 1.89101 1.91227 1.88236 2.11373 2.11543 2.05402 2.03961 2.06401 2.17954 2.10794 2.09860 2.07629 2.10767 2.09938 2.07562 2.11421 2.07620 2.09272 2.11443 2.07596 2.09270 2.06805 2.10748 2.10765 2.07151 2.19356 2.01803 0.47737 -1.67465 2.54224 -2.65507 1.47609 -0.59021 0.51696 -1.62602 2.57945 -2.63378 1.50642 -0.57129 -0.23457 2.90828 2.91665 -0.22369 0.52680 -1.61039 2.65099 3.09598 0.95879 -1.06302 0.47481 -1.63181 2.58859 -2.06724 2.10934 0.04655 -3.09496 0.03961 -0.55848 2.57609 -1.03398 2.11515 -3.00184 0.12464 3.06337 -0.08586 0.05252 -3.07546 -2.76142 0.39379 -2.73981 0.38708 0.09539 -3.06090 -1.04055 1.09349 3.13583 1.12624 -3.02292 -0.98057 -3.12399 -0.98996 1.05239 -1.03225 1.09555 -3.13816 1.13198 -3.02340 -0.97392 -3.11014 -0.98233 1.06714 3.14085 -0.02963 -0.00195 3.11074 3.13459 -0.04174 -0.00578 3.10107 0.00747 3.13773 -3.10559 0.02467 0.00824 3.13553 -3.09908 0.02821 -0.00510 3.13880 -3.13525 0.00865 -0.00273 3.13655 -3.12988 0.00940 0.00002 0.00000 0.00001 -0.00005 0.00004 -0.00003 0.00010 0.00003 -0.00001 0.00001 0.00013 0.00004 0.00007 0.00008 0.00004 0.00003 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00006 0.00002 -0.00005 0.00003 0.00013 0.00000 0.00003 -0.00002 0.00000 -0.00008 0.00005 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 -0.00001 0.00003 0.00004 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00014 -0.00006 -0.00008 0.00000 0.00003 -0.00003 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00011 -0.00016 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00003 -0.00004 -0.00002 -0.00003 -0.00008 -0.00006 -0.00005 -0.00005 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 -0.00004 0.00002 -0.00007 -0.00015 -0.00021 -0.00032 0.00032 -0.00009 0.00001 0.00000 0.00020 0.00002 0.00005 0.00022 0.00006 -0.00011 -0.00006 0.00003 0.00001 0.00002 -0.00003 -0.00006 0.00004 -0.00004 0.00002 0.00002 -0.00005 0.00002 0.00003 0.00000 -0.00004 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00010 0.00010 0.00032 0.00015 0.00056 -0.00036 0.00000 0.00022 0.00004 0.00012 -0.00041 0.00038 0.00001 0.00009 0.00004 -0.00004 -0.00010 0.00001 -0.00001 0.00020 -0.00009 -0.00004 0.00003 -0.00018 0.00006 -0.00003 0.00000 -0.00006 0.00003 0.00006 0.00000 -0.00004 0.00010 0.00006 0.00010 -0.00017 -0.00006 0.00002 -0.00001 -0.00002 0.00022 -0.00006 -0.00016 -0.00002 0.00014 -0.00012 0.00003 0.00001 -0.00004 0.00004 -0.00007 0.00003 -0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00001 0.00013 0.00009 -0.00021 0.00011 0.00014 0.00015 -0.00068 -0.00065 -0.00064 -0.00034 -0.00046 -0.00046 0.00045 0.00032 0.00033 0.00061 0.00066 -0.00022 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0.00004 -0.00001 0.00020 0.00037 -0.00057 0.00061 0.00061 0.00071 -0.00050 -0.00050 -0.00040 -0.00085 -0.00061 -0.00069 0.00026 0.00050 0.00042 0.00058 0.00020 -0.00059 -0.00096 -0.00070 -0.00083 -0.00075 0.00167 0.00154 0.00162 0.00019 -0.00023 -0.00025 -0.00218 -0.00260 -0.00263 0.00038 0.00041 0.00289 0.00292 -0.00304 -0.00307 -0.00059 -0.00019 0.00037 0.00041 -0.00120 -0.00157 -0.00083 -0.00120 -0.00126 -0.00087 -0.00093 -0.00054 0.00036 0.00041 0.00043 0.00026 0.00031 0.00033 0.00024 0.00029 0.00032 0.00063 0.00086 0.00087 0.00044 0.00067 0.00068 0.00048 0.00071 0.00072 -0.00011 -0.00004 0.00025 0.00032 0.00023 -0.00001 -0.00013 -0.00038 -0.00015 -0.00011 -0.00024 -0.00019 -0.00008 -0.00006 0.00016 0.00018 -0.00006 0.00002 -0.00011 -0.00002 0.00018 0.00010 0.00016 0.00007 2.79014 2.78704 2.64902 2.80889 2.81438 2.69084 2.68342 2.50313 2.49323 1.95986 2.62820 1.92211 1.92108 2.63402 1.92301 1.93240 2.90561 2.10422 2.09031 2.91510 2.10149 2.09105 2.09549 2.08511 2.09467 2.08378 2.70507 2.70531 2.66322 2.06795 2.66326 2.06818 2.67293 2.07238 2.67275 2.07237 2.06889 2.03453 2.12424 2.12439 2.00511 2.02184 2.09892 2.11209 1.92690 2.03022 2.12195 2.08364 2.11911 2.03629 2.08656 1.93636 1.94846 1.90672 1.92283 1.87587 1.87091 1.92209 1.95600 1.90626 1.91950 1.88117 1.87673 1.93643 1.92086 1.89841 1.92646 1.92797 1.85172 1.95044 1.92769 1.89879 1.89142 1.91198 1.88230 2.11386 2.11535 2.05397 2.03978 2.06410 2.17928 2.10791 2.09885 2.07608 2.10774 2.09937 2.07555 2.11428 2.07611 2.09274 2.11441 2.07596 2.09273 2.06802 2.10752 2.10764 2.07171 2.19393 2.01746 0.47798 -1.67404 2.54294 -2.65557 1.47559 -0.59061 0.51612 -1.62663 2.57877 -2.63352 1.50691 -0.57087 -0.23399 2.90848 2.91606 -0.22465 0.52611 -1.61122 2.65024 3.09766 0.96033 -1.06140 0.47500 -1.63204 2.58834 -2.06942 2.10673 0.04392 -3.09458 0.04003 -0.55558 2.57902 -1.03701 2.11208 -3.00244 0.12445 3.06374 -0.08546 0.05132 -3.07703 -2.76224 0.39260 -2.74108 0.38621 0.09446 -3.06144 -1.04019 1.09389 3.13627 1.12650 -3.02261 -0.98024 -3.12375 -0.98967 1.05270 -1.03162 1.09641 -3.13729 1.13242 -3.02273 -0.97324 -3.10966 -0.98162 1.06786 3.14074 -0.02967 -0.00171 3.11107 3.13483 -0.04175 -0.00592 3.10070 0.00732 3.13762 -3.10583 0.02448 0.00816 3.13547 -3.09892 0.02839 -0.00516 3.13882 -3.13536 0.00863 -0.00255 3.13665 -3.12972 0.00948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000032 0.007836 0.001446 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.383453e-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 1 1 2 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 13 13 14 14 15 15 16 16 17 7 8 11 9 10 12 12 18 12 32 18 33 34 18 35 36 9 19 20 10 21 22 23 24 25 26 13 14 15 27 16 28 17 29 17 30 31 1.4765 1.4748 1.4018 1.4865 1.4894 1.4242 1.4198 1.3246 1.3193 1.0371 1.3906 1.0171 1.0165 1.3937 1.0176 1.0226 1.5376 1.1135 1.1061 1.5426 1.1121 1.1066 1.1089 1.1034 1.1084 1.1027 1.4315 1.4316 1.4093 1.0943 1.4094 1.0944 1.4145 1.0967 1.4144 1.0967 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 7 7 8 9 9 10 12 12 18 18 33 18 18 35 1 1 1 9 9 19 1 1 1 10 10 21 2 2 2 7 7 23 2 2 2 8 8 25 1 1 13 2 2 3 11 11 15 11 11 16 13 13 17 14 14 17 15 15 16 3 3 5 1 1 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 11 11 10 12 12 18 32 33 34 34 35 36 36 9 19 20 19 20 20 10 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 13 14 14 3 4 4 15 27 27 16 28 28 17 29 29 17 30 30 16 31 31 5 6 6 116.5699 121.7175 121.7105 114.8513 115.8297 120.2282 121.0163 110.4002 116.3144 121.5831 119.3939 121.447 116.6351 119.5504 110.9382 111.6471 109.2452 110.1697 107.4791 107.1965 110.1086 112.0808 109.2221 109.9949 107.7842 107.5194 110.9547 110.0571 108.7719 110.3689 110.4641 106.099 111.7642 110.4442 108.7884 108.347 109.5648 107.851 121.1076 121.2055 117.6869 116.8613 118.2591 124.8782 120.7759 120.2411 118.9627 120.7608 120.2854 118.9245 121.1354 118.9576 119.9039 121.148 118.9439 119.9031 118.4907 120.7497 120.7595 118.6885 125.6818 115.6245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002 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 8 8 8 11 11 11 7 7 7 11 11 11 7 7 8 8 10 10 10 12 12 12 9 9 9 12 12 12 9 9 10 10 18 18 12 12 32 32 33 33 34 34 35 35 36 36 1 1 1 19 19 19 20 20 20 1 1 1 21 21 21 22 22 22 1 1 14 14 1 1 13 13 11 11 27 27 11 11 28 28 13 13 29 29 14 14 30 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 18 18 12 12 18 18 18 18 18 18 18 18 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 19 20 9 19 20 10 21 22 10 21 22 13 14 13 14 7 23 24 7 23 24 8 25 26 8 25 26 3 4 3 4 2 4 5 6 2 3 3 6 3 6 3 5 3 5 2 23 24 2 23 24 2 23 24 2 25 26 2 25 26 2 25 26 15 27 15 27 16 28 16 28 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 27.3513 -95.9506 145.6594 -152.1244 84.5737 -33.8163 29.6199 -93.1643 147.7918 -150.9044 86.3114 -32.7325 -13.4397 166.6323 167.1115 -12.8164 30.1836 -92.2685 151.8904 177.3868 54.9346 -60.9064 27.2044 -93.4957 148.3152 -118.4439 120.856 2.667 -177.328 2.2697 -31.9983 147.5993 -59.2426 121.1894 -171.9929 7.1412 175.518 -4.9196 3.0092 -176.2108 -158.2175 22.5625 -156.9796 22.1779 5.4655 -175.3769 -59.6189 62.6521 179.67 64.5285 -173.2004 -56.1826 -178.9916 -56.7206 60.2972 -59.1437 62.7706 -179.8031 64.8577 -173.228 -55.8017 -178.1977 -56.2835 61.1429 179.9576 -1.6979 -0.112 178.2325 179.599 -2.3913 -0.3313 177.6783 0.4281 179.7788 -177.9372 1.4134 0.4723 179.6525 -177.5641 1.6161 -0.292 179.8403 -179.6366 0.4957 -0.1565 179.7112 -179.3289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:17,15,16,13,14,7,8,9,10,11,18,12,5,6,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.2,16.2/rA:36NNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2s3s4;s11;s11;s13;s14;s15s16;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.025320 0.000000 5.212146 2.445569 0.000000 4.644183 2.408256 2.394284 0.000000 6.879733 4.283134 2.347922 4.716885 0.000000 5.815558 3.065405 2.453347 4.130984 2.394348 0.000000 1.494024 2.499985 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4.496695 4.372042 0.000000 4.629367 7.346614 9.683332 9.098092 11.222338 9.460648 4.964541 5.937952 6.430389 6.977806 3.455027 8.697408 2.164573 3.914952 1.096663 3.429350 2.179499 10.016974 5.044070 4.453256 6.459248 5.977552 6.638437 6.905589 6.800496 7.936124 2.470297 5.008661 0.000000 4.630470 7.364403 9.101211 9.101179 10.554352 9.597257 5.939257 4.964953 6.996177 6.423915 3.454939 8.493725 3.914699 2.164490 3.429346 1.096657 2.179355 9.631502 6.444695 5.979900 5.081349 4.435493 6.865710 7.953885 6.568967 6.897208 5.008522 2.469590 4.342959 0.000000 5.369861 8.308388 10.411238 10.098673 11.912398 10.524154 6.272839 6.272155 7.618991 7.604476 3.968053 9.595399 3.452020 3.452152 2.187016 2.186989 1.094819 10.842408 6.573074 5.982455 6.601898 5.971306 7.627765 8.356966 7.552375 8.342362 4.341174 4.340857 2.521042 2.521043 0.000000 5.863891 3.239881 2.501809 1.037112 4.438294 4.184426 5.258635 5.308706 3.736881 4.432819 7.206359 1.941676 8.066531 7.969761 9.419470 9.339244 10.010350 3.505700 5.691030 5.803714 5.006875 6.238736 3.605934 3.614434 5.200114 4.362790 7.827607 7.633508 10.132366 9.995621 11.087973 0.000000 7.249194 4.769834 2.490609 4.730520 1.017118 3.266653 7.196418 6.116083 6.193985 4.803306 8.535649 3.900241 9.633514 8.974585 10.918235 10.344443 11.258225 2.054857 7.230454 8.189326 6.171360 6.414890 6.524066 6.479551 5.083272 3.976400 9.589639 8.387679 11.762354 10.799092 12.313813 4.410310 0.000000 7.273745 4.968595 3.243024 5.506508 1.016549 2.588181 7.163136 6.288511 6.412128 4.843187 8.508360 4.483076 9.473129 9.044468 10.739389 10.363211 11.161198 2.109029 6.932597 8.209872 6.642576 6.474424 7.003337 6.641008 4.726422 4.190041 9.350086 8.586660 11.509296 10.881014 12.198588 5.396527 1.755806 0.000000 6.265729 3.948821 3.302361 4.773238 2.586586 1.017582 5.742854 5.747637 5.114844 4.223330 7.518230 3.833984 8.183894 8.395172 9.506612 9.684798 10.205199 2.111302 5.257780 6.695581 6.330435 6.161494 5.969747 5.060567 3.842685 4.157419 7.811931 8.227781 10.108951 10.411641 11.253515 4.948535 3.581375 2.491049 0.000000 4.643982 2.300717 2.631456 3.529805 3.272997 1.022623 4.016289 4.281955 3.365255 2.825859 5.944642 2.547494 6.601486 6.915099 7.966717 8.224460 8.707488 2.065425 3.631342 4.959332 4.868032 4.884379 4.269994 3.372287 2.585077 3.104628 6.222245 6.821322 8.583035 9.010193 9.777154 4.021867 4.098120 3.586726 1.762856 0.000000 1.1445713 0.1690410 0.1622375 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 10440 NPrTT= 53082 LenC2= 9145 LenP2D= 29596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.24D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -795.151857535249 -795.132480521353 0.019377013896 -795.376176569895 -0.243696048542 -795.394401065343 -0.018224495448 -795.495182898972 -0.100781833629 -795.497369442339 -0.002186543366 -795.498078955633 -0.000709513294 -795.498279755393 -0.000200799760 -795.498290770628 -0.000011015235 -795.498255762223 0.000035008406 -795.498255253062 0.000000509161 -795.498256303753 -0.000001050691 -795.498256408901 -0.000000105149 -795.498256437370 -0.000000028469 -795.498256438178 -0.000000000808 -795.498256438428 -0.000000000250 -795.498256438437 -0.000000000009 -795.498256438 17 7.916966188039e+02 -4.430211736006e+03 1.553979514652e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.63024685e+00 7.64105249e-01 -1.00305489e+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 35 36 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004100758 -0.015114011 0.015627750 -0.001694554 -0.007863715 0.021634708 -0.010069451 0.000377119 0.002595635 -0.024963279 -0.015523655 -0.007042179 -0.005302414 -0.014932370 -0.001496901 -0.006321901 0.006779314 0.012756106 0.000346256 0.005158862 -0.014718645 -0.005819387 0.006450280 -0.003833749 0.001416683 -0.007340929 0.000310730 0.004041886 0.010758255 -0.013843567 0.013866502 0.007107373 -0.013746442 0.021695110 0.015280977 -0.011807277 0.002304081 -0.002815208 -0.003486761 0.004044553 0.002907975 0.002380381 -0.005394452 -0.008002940 -0.003436935 -0.003837737 0.004948613 0.007713558 -0.010327574 -0.000785369 0.003478547 0.006147029 0.003303714 -0.004161014 0.001403798 -0.005537371 0.002043664 0.009120404 0.007133375 0.004691949 -0.000322316 -0.000518359 -0.001601404 0.004656172 -0.002575041 0.001342005 0.004587488 0.004830392 -0.002544301 -0.003981420 0.001223146 0.001103565 -0.003759494 0.003000962 0.005312148 -0.002121076 -0.006755663 -0.002366461 -0.003665336 -0.001030305 -0.002045403 0.003428765 0.003446599 0.001657888 -0.002206718 -0.003322376 -0.001996975 -0.001335146 0.002604084 0.003213363 -0.006372997 -0.000722477 0.001918478 0.012417261 0.004377713 0.005325863 -0.007587378 0.000695241 0.002603121 0.007007394 0.001751102 -0.010107070 0.008580690 0.006880180 -0.003435045 -0.004082204 -0.006175488 0.005960670 0.024963279 0.007549142 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -795.520858375959 -795.520892545530 -0.000034169571 -795.520892131485 0.000000414045 -795.520892873756 -0.000000742271 -795.520892997511 -0.000000123754 -795.520893006134 -0.000000008623 -795.520893006929 -0.000000000796 -795.520893006956 -0.000000000026 -795.520893006938 0.000000000018 -795.520893007 9 7.915711921538e+02 -4.421413199419e+03 1.549581053142e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279904996. IVT= 161182 IEndB= 161182 NGot= 939524096 MDV= 664728149 LenX= 664728149 LenY= 664681052 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= 23436 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 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 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-0.00960 0.01148 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 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 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.15906 0.83120 0.80487 0.71117 0.93996 1.05522 1.10542 0.09543 0.20573 0.26540 1.15926 0.83103 0.82116 0.71561 0.95309 0.92776 1.17459 0.13347 0.05948 0.40301 1.15955 0.83062 0.85915 0.72513 0.98940 0.94256 1.05646 0.24259 0.09269 0.25577 1.15978 0.83043 0.88085 0.79499 1.00126 1.00679 0.91834 0.16691 0.27493 0.32459 1.15907 0.83138 0.82023 0.72683 1.09174 1.03943 1.02164 0.38177 0.29665 0.26093 1.15907 0.83138 0.82034 0.72307 1.06203 1.14979 0.94194 0.31883 0.47112 0.16027 1.17429 0.81420 0.72738 0.66731 0.89553 0.85795 0.89037 0.10576 0.13020 0.16001 1.17429 0.81421 0.73002 0.65081 0.85016 0.89736 0.89397 0.06623 0.15545 0.16026 1.17430 0.81419 0.73241 0.64223 0.83342 0.85022 0.95523 0.05455 0.09866 0.21065 1.17430 0.81419 0.72878 0.65745 0.88772 0.81025 0.94228 0.08084 0.10095 0.19966 1.17442 0.81413 0.76815 0.29501 0.83069 0.84947 0.88756 -0.08544 0.06821 -0.04179 1.17448 0.81424 0.77800 0.26751 0.83361 0.88391 0.79896 0.15308 0.06733 0.20984 1.17432 0.81415 0.74571 0.53075 0.91456 0.85050 0.86942 0.02924 0.24883 0.19341 1.17432 0.81415 0.74565 0.53160 0.91893 0.84587 0.86936 0.05908 0.22773 0.18637 1.17443 0.81411 0.75473 0.53013 0.91763 0.81520 0.86661 0.03749 0.17620 0.14320 1.17443 0.81412 0.75491 0.52908 0.91481 0.81747 0.86720 0.00805 0.20263 0.14628 1.17437 0.81422 0.74956 0.52414 0.92742 0.82935 0.86112 0.15213 0.16260 0.07698 1.17447 0.81447 0.78071 0.19694 0.82377 0.82977 0.85824 0.08704 0.07520 0.13317 0.51367 0.28124 0.51294 0.25723 0.51253 0.26321 0.51317 0.26240 0.50876 0.25198 0.51130 0.24629 0.51504 0.27201 0.51030 0.23803 0.51889 0.24910 0.51855 0.25127 0.51710 0.26661 0.51708 0.26646 0.51634 0.26031 0.50294 0.26071 0.48751 0.17490 0.49411 0.20046 0.49356 0.19985 0.48035 0.15375 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.173468 -0.178464 -0.153916 -0.358863 -0.629667 -0.637848 -0.422989 -0.392760 -0.365891 -0.396445 0.439582 0.019042 -0.370883 -0.373060 -0.229745 -0.228972 -0.271885 0.226213 0.205091 0.229832 0.224255 0.224432 0.239253 0.242404 0.212952 0.251667 0.232003 0.230180 0.216289 0.216460 0.223344 0.236347 0.337592 0.305425 0.306588 0.365905 0.00000 1.34418791e+00 1.57698496e+00 -1.30051840e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.4166 4.0083 -3.3056 6.2182 -96.5582 -106.3974 -101.1886 19.1821 -11.2528 5.2062 4.8232 -5.0160 0.1928 19.1821 -11.2528 5.2062 103.9207 31.3001 -12.4091 24.1906 90.8978 -41.5128 15.8386 7.4976 -5.2444 -26.0657 -6644.3766 -888.5063 -512.4241 356.6378 -60.4395 102.4599 -11.4087 -49.3333 -25.0680 -1229.1336 -1213.1881 -220.8235 13.8567 -23.9666 18.9803 0 -795.520893 5.812E-9 3.615E-5 3.5859228,-3.7292843,0.1433615,14.261424,-8.3661572,3.8706683 C01 [X(C12H18N6)] 1.3441879 1.576985 -1.3005184 @ -0.000033806 0.000033088 0.000067922 -0.000063319 -0.000095745 0.000064778 0.000078467 0.000011625 -0.000011761 0.000001740 -0.000004831 -0.000031325 0.000054671 0.000044046 0.000006573 -0.000028246 -0.000014844 -0.000081884 0.000052596 -0.000019890 0.000001520 0.000017570 0.000002441 -0.000005933 0.000003824 0.000013671 -0.000031160 -0.000026634 0.000071674 0.000004224 -0.000006666 -0.000018963 -0.000049302 -0.000130578 0.000007210 -0.000046104 0.000054026 0.000009169 0.000009062 -0.000029625 -0.000001722 -0.000010669 -0.000025356 0.000029924 0.000024414 0.000021032 0.000001482 0.000019454 -0.000000224 -0.000018058 -0.000027339 -0.000031395 -0.000131579 0.000121556 -0.000006772 0.000017844 -0.000005500 0.000001273 0.000012290 -0.000012107 0.000020813 -0.000020608 -0.000019830 0.000007232 -0.000028233 -0.000008532 0.000014722 -0.000007469 -0.000004909 -0.000000425 0.000004779 -0.000013011 0.000035147 -0.000005685 0.000007700 -0.000019488 -0.000002476 0.000025244 -0.000031598 0.000003974 -0.000007280 -0.000010571 -0.000010166 0.000012358 0.000007013 0.000011970 -0.000008092 0.000002253 -0.000007419 0.000006322 0.000003580 0.000006902 0.000003608 -0.000000289 -0.000004645 0.000006497 0.000016788 0.000012036 0.000043467 0.000017883 0.000037384 -0.000050607 0.000052501 0.000071835 0.000014700 -0.000018139 -0.000011010 -0.000014054 228.1685999999999 AuxInfo=1/0/N:17,15,16,13,14,7,8,9,10,11,18,12,5,6,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.2,16.2/rA:36NNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2s3s4;s11;s11;s13;s14;s15s16;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000210890 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C12H18N6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 228.1685999999999 0 1 AuxInfo=1/0/N:17,15,16,13,14,7,8,9,10,11,18,12,5,6,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.2,16.2/rA:36NNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2s3s4;s11;s11;s13;s14;s15s16;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14769.inp" -scrdir="/scratch/" chk=000210890-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000210890 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 14 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000383 0.000085 0.084915 0.028861 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.516983e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1284.7399882303 216 504 216 66 66 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 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:17,15,16,13,14,7,8,9,10,11,18,12,5,6,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.2,16.2/rA:36NNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2s3s4;s11;s11;s13;s14;s15s16;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.938770 0.000000 5.130694 2.423117 0.000000 4.878042 2.355493 2.428704 0.000000 6.827134 4.335692 2.336044 4.606842 0.000000 5.406921 2.975677 2.418809 3.913534 2.356393 0.000000 1.476491 2.491799 4.912193 4.229027 6.681846 4.937760 0.000000 1.474847 2.510362 4.183238 4.446482 5.811074 4.823215 2.510624 0.000000 2.483342 1.486547 3.760716 2.702755 5.774249 4.225927 1.537635 2.765871 0.000000 2.473688 1.489449 2.902290 3.655806 4.378599 3.288025 2.760764 1.542595 2.507853 0.000000 1.401812 4.340486 6.495043 6.215797 8.119872 6.705618 2.514235 2.512702 3.761091 3.749419 0.000000 4.249429 1.424237 1.419771 1.319322 3.650696 2.874099 3.800352 3.600827 2.466413 2.526432 5.640371 0.000000 2.467334 5.219608 7.532526 7.039250 9.128587 7.458307 2.932195 3.818518 4.393870 4.840846 1.431492 6.569479 0.000000 2.468601 5.233755 7.111254 7.041566 8.667383 7.556067 3.820239 2.931986 4.857211 4.387017 1.431582 6.417401 2.450095 0.000000 3.753597 6.597637 8.870812 8.396083 10.428786 8.802030 4.336681 4.974774 5.776352 6.117922 2.469785 7.937646 1.409303 2.818349 0.000000 3.754384 6.608702 8.518399 8.399855 10.028585 8.882017 4.976122 4.336475 6.134818 5.766839 2.469748 7.813782 2.818121 1.409382 2.431026 0.000000 4.275042 7.213591 9.326314 9.020068 10.853332 9.458151 5.204889 5.203993 6.541508 6.527222 2.873234 8.502992 2.459359 2.459453 1.414504 1.414358 0.000000 5.624864 2.994576 1.324633 3.448756 1.390638 1.393685 5.352342 4.745833 4.406609 3.260962 6.965049 2.389259 7.915144 7.640416 9.253485 9.019800 9.765226 0.000000 2.152401 2.791023 5.112420 4.701855 6.582176 4.591089 1.113489 3.095325 2.187436 2.986295 3.024269 4.136810 3.174293 4.376565 4.546546 5.446719 5.537315 5.278646 0.000000 2.116654 3.425856 5.829194 4.770570 7.696529 5.918159 1.106142 3.370366 2.146996 3.829182 2.662650 4.600698 2.657453 4.006083 3.967328 4.967437 4.972627 6.342268 1.786532 0.000000 2.155235 2.811313 4.187396 4.210798 6.036787 5.347899 3.078232 1.112090 2.972703 2.188499 3.039980 3.569041 4.387010 3.205549 5.464608 4.579655 5.564559 5.013536 3.891256 3.754157 0.000000 2.115250 3.443268 4.811942 5.436667 6.121475 5.305529 3.379129 1.106565 3.837430 2.155649 2.655802 4.481561 4.004192 2.640953 4.962270 3.951801 4.961601 5.225800 3.783950 4.207874 1.789448 0.000000 2.770140 2.137762 4.048164 2.610542 6.263751 5.030218 2.186503 2.936813 1.108858 3.039255 3.910052 2.716818 4.640629 4.823706 5.934594 6.080585 6.573024 4.951358 3.107322 2.465539 2.728041 4.037938 0.000000 3.439318 2.117297 4.079561 2.645402 6.004252 4.285136 2.183603 3.846592 1.103388 3.390835 4.626890 2.737628 5.016179 5.826728 6.391064 7.041794 7.302900 4.618492 2.506433 2.487742 4.063666 4.896554 1.767930 0.000000 2.728487 2.144866 3.488952 4.435344 4.478223 3.065779 2.932168 2.164413 3.053839 1.108442 3.851886 3.260539 4.764585 4.577600 6.013052 5.864133 6.499735 3.432317 2.748345 4.032274 3.089276 2.440706 3.824379 3.777378 0.000000 3.424403 2.119489 2.420981 3.791061 3.694006 3.228827 3.834702 2.175927 3.376879 1.102657 4.612238 2.568947 5.809603 5.005727 7.024796 6.379679 7.288017 2.807124 4.079163 4.878061 2.490951 2.488925 3.732572 4.211389 1.787129 0.000000 2.719034 5.041399 7.433159 6.792033 9.013288 7.147711 2.599953 4.172099 4.091431 4.909092 2.196511 6.392360 1.094330 3.450717 2.162713 3.911875 3.439735 7.744190 2.615252 2.160303 4.808597 4.539237 4.490135 4.499599 4.749600 5.964142 0.000000 2.722038 5.069028 6.656840 6.781042 8.180940 7.350277 4.174478 2.602507 4.927077 4.093947 2.197155 6.106648 3.450969 1.094435 3.912021 2.162453 3.439502 7.251251 4.809102 4.535115 2.653061 2.140621 4.796883 5.982248 4.439121 4.496695 4.372043 0.000000 4.629367 7.346614 9.683332 9.098092 11.222338 9.460649 4.964541 5.937952 6.430389 6.977806 3.455026 8.697408 2.164573 3.914952 1.096663 3.429350 2.179500 10.016974 5.044069 4.453257 6.459248 5.977552 6.638438 6.905588 6.800496 7.936124 2.470297 5.008661 0.000000 4.630470 7.364403 9.101212 9.101179 10.554352 9.597257 5.939258 4.964953 6.996177 6.423915 3.454939 8.493725 3.914700 2.164490 3.429346 1.096658 2.179355 9.631502 6.444696 5.979901 5.081350 4.435493 6.865711 7.953884 6.568968 6.897208 5.008523 2.469590 4.342959 0.000000 5.369861 8.308389 10.411239 10.098673 11.912398 10.524154 6.272839 6.272155 7.618992 7.604476 3.968053 9.595399 3.452021 3.452152 2.187016 2.186988 1.094819 10.842408 6.573074 5.982456 6.601898 5.971306 7.627766 8.356965 7.552376 8.342362 4.341175 4.340857 2.521042 2.521044 0.000000 5.863891 3.239881 2.501809 1.037112 4.438295 4.184427 5.258635 5.308706 3.736881 4.432819 7.206360 1.941677 8.066531 7.969761 9.419471 9.339244 10.010349 3.505700 5.691030 5.803715 5.006875 6.238736 3.605934 3.614434 5.200114 4.362791 7.827606 7.633508 10.132366 9.995621 11.087973 0.000000 7.249195 4.769834 2.490609 4.730521 1.017119 3.266653 7.196418 6.116083 6.193986 4.803306 8.535650 3.900241 9.633514 8.974585 10.918236 10.344444 11.258225 2.054857 7.230455 8.189327 6.171360 6.414890 6.524066 6.479551 5.083272 3.976400 9.589639 8.387679 11.762354 10.799092 12.313814 4.410311 0.000000 7.273745 4.968595 3.243025 5.506509 1.016550 2.588180 7.163136 6.288510 6.412128 4.843186 8.508360 4.483076 9.473129 9.044467 10.739390 10.363211 11.161197 2.109029 6.932597 8.209872 6.642575 6.474423 7.003337 6.641008 4.726421 4.190041 9.350086 8.586659 11.509296 10.881014 12.198587 5.396528 1.755807 0.000000 6.265730 3.948822 3.302362 4.773239 2.586586 1.017582 5.742855 5.747637 5.114844 4.223331 7.518231 3.833985 8.183894 8.395172 9.506613 9.684798 10.205199 2.111302 5.257781 6.695581 6.330435 6.161494 5.969747 5.060567 3.842685 4.157419 7.811931 8.227781 10.108951 10.411641 11.253515 4.948536 3.581376 2.491049 0.000000 4.643982 2.300717 2.631456 3.529806 3.272997 1.022624 4.016289 4.281955 3.365255 2.825859 5.944642 2.547494 6.601485 6.915099 7.966718 8.224460 8.707488 2.065426 3.631342 4.959332 4.868031 4.884379 4.269994 3.372287 2.585076 3.104628 6.222244 6.821322 8.583035 9.010193 9.777154 4.021868 4.098120 3.586726 1.762856 0.000000 C12H18N6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 228.1685999999999 AuxInfo=1/0/N:17,15,16,13,14,7,8,9,10,11,18,12,5,6,4,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,10.3,11.3,12.3,15.2,16.2/rA:36NNN2N2NNCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s1;s2s7;s2s8;s1;s2s3s4;s11;s11;s13;s14;s15s16;s3s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s13;s14;s15;s16;s17;s4;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1445711 0.1690410 0.1622375 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= 10440 NPrTT= 53082 LenC2= 9145 LenP2D= 29596. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 8.24D-04 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 208 208 208 208 208 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -795.177967691785 -795.144964518464 0.033003173321 -795.395253035332 -0.250288516868 -795.460556598144 -0.065303562812 -795.516137444045 -0.055580845902 -795.520025563837 -0.003888119792 -795.520912646755 -0.000887082918 -795.521029164024 -0.000116517269 -795.521040473011 -0.000011308986 -795.520784248138 0.000256224873 -795.520783788390 0.000000459748 -795.520784817647 -0.000001029257 -795.520785011728 -0.000000194081 -795.520785038607 -0.000000026880 -795.520785041358 -0.000000002751 -795.520785041536 -0.000000000178 -795.520785041550 -0.000000000014 -795.520785042 17 7.915718436855e+02 -4.421413661664e+03 1.549581044706e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905356. IVT= 161542 IEndB= 161542 NGot= 939524096 MDV= 664727789 LenX= 664727789 LenY= 664680692 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= 23436 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523516 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279754444. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 9.90D-15 1.00D-09 XBig12= 3.90D+02 1.31D+01. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 9.90D-15 1.00D-09 XBig12= 1.03D+02 2.36D+00. 108 vectors produced by pass 2 Test12= 9.90D-15 1.00D-09 XBig12= 4.09D-01 1.12D-01. 108 vectors produced by pass 3 Test12= 9.90D-15 1.00D-09 XBig12= 1.14D-04 1.06D-03. 69 vectors produced by pass 4 Test12= 9.90D-15 1.00D-09 XBig12= 2.91D-08 2.86D-05. 6 vectors produced by pass 5 Test12= 9.90D-15 1.00D-09 XBig12= 3.23D-12 1.77D-07. 2 vectors produced by pass 6 Test12= 9.90D-15 1.00D-09 XBig12= 9.20D-16 2.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 509 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 178.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 250.539 -2.604 149.127 -5.323 6.924 135.297 380.706 -3.210 285.093 -13.866 16.022 268.307 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2495.700S 2017-11-20T12:46:35.000+01:00 -14.02151 -14.02126 -14.01378 -14.01056 -13.97170 -13.94395 -10.01968 -9.97543 -9.93593 -9.93395 -9.93324 -9.93270 -9.92142 -9.89230 -9.89224 -9.88750 -9.88747 -9.88242 -0.91467 -0.88044 -0.85568 -0.80913 -0.79981 -0.76157 -0.75093 -0.70375 -0.67716 -0.66027 -0.62370 -0.60420 -0.58274 -0.54745 -0.52982 -0.52747 -0.50965 -0.50717 -0.48280 -0.46466 -0.45437 -0.45022 -0.43873 -0.42767 -0.41697 -0.40054 -0.38403 -0.37894 -0.37420 -0.37234 -0.36661 -0.35999 -0.34354 -0.33454 -0.33082 -0.32322 -0.31081 -0.30166 -0.29002 -0.28287 -0.24041 -0.23591 -0.21834 -0.21097 -0.20601 -0.18347 -0.17375 -0.15422 -0.02343 -0.01671 -0.00682 0.02855 0.03788 0.06729 0.07629 0.08890 0.09519 0.09971 0.10748 0.11381 0.11731 0.11998 0.12475 0.12917 0.13714 0.14331 0.14736 0.15299 0.15435 0.15615 0.17026 0.17530 0.18209 0.18596 0.19177 0.20033 0.21348 0.21742 0.22324 0.23858 0.24099 0.25279 0.25979 0.27190 0.27327 0.28304 0.28469 0.29747 0.30322 0.30734 0.31160 0.32845 0.33359 0.34300 0.34857 0.35190 0.36228 0.36490 0.37904 0.38189 0.38320 0.38968 0.39370 0.40450 0.41072 0.41350 0.42126 0.42842 0.43290 0.43718 0.44268 0.44564 0.45468 0.46049 0.47375 0.48696 0.49789 0.50717 0.51053 0.51265 0.52189 0.53434 0.56047 0.56995 0.58229 0.58753 0.60800 0.61818 0.63788 0.64864 0.66067 0.66578 0.66922 0.70282 0.71682 0.72790 0.74862 0.75785 0.78958 0.80548 0.82831 0.84270 0.86621 0.88868 0.89373 0.89862 0.90391 0.92465 0.94088 0.94664 0.95797 0.98259 0.99483 0.99915 0.99965 1.01795 1.02896 1.05048 1.06031 1.06901 1.08057 1.09702 1.12681 1.14489 1.14848 1.17143 1.20185 1.21398 1.26774 1.30586 1.30837 1.31974 1.32303 1.37518 1.39694 1.41858 1.49983 1.54252 1.56822 1.64434 22.30678 22.38448 22.49016 22.50939 22.57074 22.57377 22.58413 22.62374 22.65186 22.66719 22.69989 22.78880 31.41828 31.47932 31.50522 31.53944 31.57518 31.60717 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 N N N N N N C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.172912 -0.178294 -0.153920 -0.358900 -0.629666 -0.637795 -0.423274 -0.392803 -0.366011 -0.396617 0.439254 0.019101 -0.370778 -0.373006 -0.229717 -0.228974 -0.271836 0.226193 0.205135 0.229853 0.224229 0.224459 0.239241 0.242429 0.212923 0.251673 0.231974 0.230168 0.216284 0.216446 0.223315 0.236361 0.337585 0.305415 0.306591 0.365875 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 N N N N N N C C C C C C C C C C C C -0.172912 -0.178294 -0.153920 -0.122540 0.013335 0.034671 0.011713 0.055885 0.115659 0.067979 0.439254 0.019101 -0.138805 -0.142838 -0.013433 -0.012528 -0.048522 0.226193 0.00000 1.39727586e+00 -1.33061983e+00 1.50368753e+00 2.50539326e+02 -2.60370625e+00 1.49127182e+02 -5.32263324e+00 6.92434107e+00 1.35296832e+02 -19.0437 -10.0620 -5.8470 -0.0005 -0.0004 0.0003 18.5338 42.4818 60.6861 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8710 42.3621 60.6167 67.2656 80.4675 110.8214 139.4240 156.6249 186.5260 224.3530 240.7438 264.5259 286.6100 304.5190 340.6393 378.1373 410.6502 415.1784 430.5424 439.2796 479.3559 493.9080 511.3438 519.4304 543.6091 596.2421 611.7706 613.7888 631.3064 680.4206 690.8011 697.3119 713.6329 738.9516 751.3111 802.0752 808.6190 854.9684 866.5623 878.9074 924.2379 952.1588 959.6169 972.1301 974.0197 979.2823 1009.0912 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