Gaussian 09 GINC-KIMIK2025 CBGUSER 000246651 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 250.14609999999988 0 1 AuxInfo=1/0/N:12,15,17,14,19,8,9,10,11,16,13,18,5,6,7,1,3,4,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1OO1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s6s8;s6s9;s5;s1s6;s13;s14;s2s15;s16;s2s7;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12700.inp" -scrdir="/scratch/" chk=000246651.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 000246651 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 19 13 16 18 7 7 8 9 12 10 11 13 18 10 20 21 11 22 23 24 25 26 27 28 29 30 14 15 31 16 32 17 19 33 19 34 1.2257 1.4021 1.4035 1.2198 1.2162 1.5007 1.5011 1.4927 1.4854 1.4908 1.4005 1.4548 1.5434 1.1106 1.1122 1.542 1.112 1.1112 1.1171 1.1116 1.1156 1.1136 1.0998 1.1026 1.1024 1.4959 1.3397 1.0951 1.4479 1.1042 1.3851 1.4286 1.0764 1.3806 1.0794 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 9 10 10 11 3 3 4 5 5 5 10 10 20 5 5 5 11 11 22 6 6 6 8 8 24 6 6 6 9 9 26 5 5 5 28 28 29 1 1 6 13 13 15 14 14 16 2 2 15 16 16 19 2 2 7 17 17 18 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 18 9 12 12 11 13 13 4 18 18 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 6 14 14 15 31 31 16 32 32 15 17 17 19 33 33 7 19 19 18 34 34 104.724 110.4091 110.3414 110.3884 112.2807 123.9368 118.3787 126.0533 116.2398 117.7068 108.9415 113.3429 107.9943 110.2719 109.1762 107.0089 109.5541 107.9258 113.2858 109.0512 109.9736 106.926 110.949 107.5473 111.0508 109.7082 110.4795 106.9755 111.0608 109.6058 107.7381 110.2492 110.4086 107.6845 115.1648 108.8877 109.0182 108.3183 108.3986 106.7297 120.1301 121.9531 117.7213 119.8177 117.6999 122.4817 123.7498 120.9973 115.2525 115.8745 110.5318 133.5937 107.2136 127.0976 125.6887 114.696 111.4142 133.8897 106.1164 126.8076 127.076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 16 16 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 3 3 4 4 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 6 6 13 13 31 31 14 14 32 32 2 2 15 15 16 16 33 33 2 2 7 7 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 18 18 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 15 17 7 19 10 20 21 10 20 21 11 22 23 11 22 23 28 29 30 28 29 30 8 24 25 8 24 25 9 26 27 9 26 27 1 14 1 14 2 19 2 19 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 15 31 15 31 16 32 16 32 2 17 2 17 19 33 19 33 18 34 18 34 17 34 17 34 179.9461 0.0144 -179.8462 0.0438 60.387 -62.7793 178.8511 -177.3111 59.5226 -58.8469 -59.7862 -178.4038 63.4095 177.9394 59.3219 -58.8648 -61.3489 176.7971 60.7103 60.9652 -60.8888 -176.9756 55.2523 -64.7331 178.5354 -98.2335 141.7811 25.0496 -54.3587 -176.423 66.6724 100.7459 -21.3184 -138.223 164.0625 -20.918 12.0652 -172.9154 -179.7756 0.3664 0.2956 -179.5623 -57.5428 61.1465 178.8462 67.4404 -173.8704 -56.1707 -175.2624 -56.5731 61.1266 55.916 177.6052 -63.531 173.8337 -64.4771 54.3867 -69.2154 52.4738 171.3377 -3.4988 176.2105 -178.4216 1.2876 -179.7445 0.4759 0.5607 -179.2189 4.8683 -175.2199 -175.3406 4.5712 -0.0642 -179.9414 -179.9794 0.1434 0.088 -179.9158 179.9674 -0.0364 -0.0825 179.9213 179.7789 -0.2173 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8712 LenP2D= 27990. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.67D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00127 0.00270 0.00471 0.00498 0.00746 0.00941 0.00972 0.01292 0.01340 0.01616 0.01681 0.01799 0.01852 0.01898 0.01981 0.02138 0.02186 0.02579 0.02890 0.04024 0.04295 0.04518 0.04728 0.04959 0.05345 0.05505 0.05998 0.06170 0.06851 0.07288 0.07757 0.08548 0.08744 0.08840 0.08891 0.09029 0.09774 0.09803 0.12654 0.14833 0.14896 0.15321 0.15999 0.16003 0.16008 0.16070 0.16112 0.16300 0.17702 0.21667 0.21941 0.22219 0.22664 0.22750 0.24445 0.24896 0.25006 0.25066 0.25543 0.27062 0.27763 0.28242 0.29576 0.30789 0.31707 0.31893 0.32182 0.32220 0.32374 0.32395 0.32477 0.32645 0.32651 0.32932 0.33198 0.33240 0.33407 0.33445 0.33519 0.33777 0.34266 0.36049 0.36452 0.36581 0.38193 0.39829 0.41029 0.44606 0.44804 0.46469 0.48950 0.53573 0.57521 0.73403 0.93822 0.96509 RFO step: Lambda=-1.65002382D-08. 1 2 0.00039230 0.00000013 0.00000008 0.00000006 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 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 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 2.41865 2.67901 2.64000 2.45721 2.44440 2.79603 2.80177 2.78878 2.79359 2.79893 2.63587 2.70935 2.92026 2.11862 2.08983 2.91206 2.08927 2.11626 2.09375 2.07703 2.08096 2.09309 2.11429 2.08722 2.08749 2.82156 2.58853 2.06637 2.71839 2.07335 2.65544 2.70276 2.05614 2.63205 2.05340 1.84815 1.93618 1.96721 1.96879 1.97234 2.23431 2.07553 2.18530 2.02445 2.07344 1.92467 1.95419 1.89938 1.90062 1.90110 1.88279 1.92566 1.89706 1.95162 1.90327 1.90273 1.88249 1.92387 1.89945 1.94216 1.89495 1.90988 1.89264 1.92694 1.88065 1.89766 1.94278 1.90424 1.91097 1.97873 1.91199 1.91458 1.88525 1.88613 1.88467 2.11672 2.10251 2.06386 2.07566 2.12365 2.08370 2.18114 2.05674 2.04530 2.06918 1.90071 2.31329 1.88253 2.18603 2.21462 2.05904 1.94244 2.28170 1.85095 2.24050 2.19174 3.14151 -0.00010 -3.14006 0.00022 1.02423 -1.09494 3.10856 -3.03213 1.13189 -0.94780 -1.02167 -3.10781 1.09913 3.03555 0.94941 -1.12683 -1.10550 3.07054 1.00464 1.10402 -1.00313 -3.06903 0.95672 -1.11965 3.07898 -2.13555 2.07126 -0.01330 -0.95535 -3.08038 1.13311 2.14186 0.01683 -2.05287 3.07231 -0.08432 -0.01742 3.10914 3.14149 0.00151 0.00022 -3.13976 -0.97621 1.10290 -3.11752 1.17451 -3.02957 -0.96681 -3.05949 -0.98038 1.08239 0.96953 3.05742 -1.11495 3.05191 -1.14340 0.96742 -1.18003 0.90785 3.01867 -0.02872 3.09237 3.12778 -0.03432 3.12976 -0.00840 0.00820 -3.12997 0.00844 -3.13312 -3.13655 0.00506 -0.00004 -3.14108 3.14153 0.00049 0.00017 -3.14138 3.14120 -0.00036 -0.00024 3.14131 3.13982 -0.00181 -0.00004 -0.00003 0.00002 -0.00001 0.00001 -0.00002 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00004 -0.00001 0.00000 -0.00005 -0.00008 -0.00005 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00006 -0.00004 0.00000 0.00005 -0.00001 0.00002 -0.00006 0.00001 0.00005 0.00001 0.00001 0.00007 0.00010 0.00011 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00003 -0.00001 -0.00004 -0.00003 0.00000 0.00005 0.00004 -0.00007 0.00000 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00003 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 -0.00004 0.00002 -0.00008 0.00005 -0.00003 0.00005 -0.00001 -0.00007 0.00002 0.00006 0.00000 -0.00003 0.00003 0.00002 -0.00004 0.00002 0.00002 0.00005 -0.00008 -0.00008 -0.00002 0.00000 0.00006 -0.00006 -0.00008 -0.00008 0.00023 0.00021 0.00021 0.00008 0.00013 0.00011 -0.00021 -0.00015 -0.00018 -0.00007 -0.00010 -0.00004 0.00020 0.00018 0.00023 -0.00003 -0.00002 -0.00001 0.00003 0.00005 0.00006 0.00003 0.00004 0.00002 -0.00003 -0.00002 -0.00003 -0.00004 -0.00009 0.00003 -0.00003 0.00007 0.00000 0.00009 0.00002 0.00006 0.00004 0.00006 0.00010 0.00008 0.00010 0.00004 0.00002 0.00004 -0.00007 -0.00007 -0.00010 -0.00005 -0.00005 -0.00007 -0.00012 -0.00012 -0.00015 0.00010 0.00015 0.00016 0.00021 0.00002 0.00000 -0.00003 -0.00004 -0.00011 -0.00018 -0.00010 -0.00017 -0.00002 -0.00001 0.00004 0.00006 0.00006 0.00001 0.00004 -0.00001 -0.00007 -0.00002 -0.00001 0.00004 -0.00003 -0.00004 0.00004 0.00000 0.00001 -0.00006 -0.00007 -0.00006 0.00000 -0.00001 0.00003 0.00004 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00004 0.00005 0.00005 -0.00001 0.00006 -0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 -0.00005 0.00001 -0.00002 0.00004 0.00003 0.00000 0.00001 -0.00005 -0.00002 0.00000 -0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00004 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00002 -0.00004 -0.00002 0.00001 -0.00002 0.00002 0.00001 -0.00005 0.00005 0.00001 -0.00002 0.00001 0.00001 0.00004 0.00000 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0.00005 -0.00003 0.00000 0.00005 -0.00001 0.00003 -0.00004 0.00000 0.00002 0.00001 0.00002 0.00011 0.00015 0.00016 -0.00001 0.00005 -0.00003 0.00000 0.00000 0.00000 0.00004 0.00003 0.00006 -0.00005 -0.00003 -0.00005 0.00004 0.00008 0.00004 -0.00006 -0.00005 -0.00005 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00004 0.00000 -0.00002 -0.00002 0.00003 0.00003 0.00002 -0.00003 -0.00002 -0.00004 0.00002 0.00002 -0.00004 -0.00003 -0.00003 0.00006 -0.00005 0.00006 -0.00001 -0.00004 0.00002 0.00002 -0.00001 -0.00003 0.00004 0.00000 -0.00005 0.00005 0.00002 0.00009 -0.00012 0.00004 0.00024 -0.00016 -0.00016 -0.00016 -0.00014 -0.00014 0.00026 0.00028 0.00029 0.00013 0.00013 0.00012 -0.00029 -0.00028 -0.00030 -0.00019 -0.00019 -0.00018 0.00021 0.00022 0.00023 0.00000 0.00001 0.00002 -0.00040 -0.00039 -0.00038 -0.00002 -0.00002 -0.00003 0.00035 0.00034 0.00034 0.00046 0.00056 0.00004 0.00013 0.00001 0.00000 0.00000 -0.00001 0.00012 0.00008 0.00009 0.00015 0.00011 0.00012 0.00004 0.00001 0.00001 -0.00005 -0.00004 -0.00008 0.00003 0.00004 0.00001 -0.00009 -0.00009 -0.00012 0.00027 0.00054 0.00018 0.00045 0.00020 0.00008 -0.00006 -0.00018 -0.00019 -0.00044 -0.00007 -0.00032 -0.00023 -0.00008 0.00000 0.00016 0.00014 0.00011 -0.00002 -0.00005 0.00001 0.00004 0.00002 0.00005 2.41860 2.67893 2.64007 2.45719 2.44441 2.79592 2.80162 2.78867 2.79360 2.79890 2.63591 2.70936 2.92026 2.11864 2.08984 2.91209 2.08928 2.11628 2.09374 2.07702 2.08095 2.09310 2.11429 2.08723 2.08750 2.82161 2.58850 2.06637 2.71844 2.07334 2.65547 2.70273 2.05614 2.63207 2.05341 1.84817 1.93629 1.96736 1.96895 1.97233 2.23436 2.07550 2.18530 2.02444 2.07344 1.92471 1.95421 1.89944 1.90056 1.90107 1.88274 1.92570 1.89715 1.95166 1.90320 1.90268 1.88243 1.92387 1.89941 1.94217 1.89495 1.90988 1.89265 1.92692 1.88066 1.89770 1.94278 1.90422 1.91095 1.97876 1.91202 1.91460 1.88521 1.88611 1.88464 2.11674 2.10252 2.06382 2.07563 2.12362 2.08376 2.18109 2.05680 2.04529 2.06915 1.90073 2.31331 1.88252 2.18600 2.21466 2.05904 1.94239 2.28175 1.85097 2.24059 2.19162 3.14155 0.00013 -3.14022 0.00006 1.02407 -1.09508 3.10842 -3.03186 1.13217 -0.94751 -1.02154 -3.10767 1.09926 3.03526 0.94913 -1.12713 -1.10569 3.07035 1.00447 1.10423 -1.00292 -3.06880 0.95672 -1.11963 3.07900 -2.13596 2.07087 -0.01368 -0.95537 -3.08040 1.13308 2.14220 0.01717 -2.05253 3.07278 -0.08376 -0.01738 3.10927 3.14150 0.00151 0.00022 -3.13977 -0.97609 1.10298 -3.11743 1.17465 -3.02946 -0.96669 -3.05945 -0.98037 1.08240 0.96948 3.05737 -1.11503 3.05194 -1.14335 0.96743 -1.18013 0.90777 3.01855 -0.02845 3.09291 3.12796 -0.03387 3.12996 -0.00832 0.00814 -3.13015 0.00826 -3.13356 -3.13663 0.00474 -0.00028 -3.14116 3.14153 0.00065 0.00031 -3.14128 3.14117 -0.00041 -0.00023 3.14135 3.13984 -0.00176 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000007 0.001910 0.000392 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.750752e-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 R32 R33 R34 R35 1 2 2 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 14 14 15 15 16 17 17 18 19 13 16 18 7 7 8 9 12 10 11 13 18 10 20 21 11 22 23 24 25 26 27 28 29 30 14 15 31 16 32 17 19 33 19 34 1.2799 1.4177 1.397 1.3003 1.2935 1.4796 1.4826 1.4758 1.4783 1.4811 1.3948 1.4337 1.5453 1.1211 1.1059 1.541 1.1056 1.1199 1.108 1.0991 1.1012 1.1076 1.1188 1.1045 1.1047 1.4931 1.3698 1.0935 1.4385 1.0972 1.4052 1.4302 1.0881 1.3928 1.0866 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 8 8 9 10 10 11 3 3 4 5 5 5 10 10 20 5 5 5 11 11 22 6 6 6 8 8 24 6 6 6 9 9 26 5 5 5 28 28 29 1 1 6 13 13 15 14 14 16 2 2 15 16 16 19 2 2 7 17 17 18 2 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 18 9 12 12 11 13 13 4 18 18 10 20 21 20 21 21 11 22 23 22 23 23 8 24 25 24 25 25 9 26 27 26 27 27 28 29 30 29 30 30 6 14 14 15 31 31 16 32 32 15 17 17 19 33 33 7 19 19 18 34 34 105.8913 110.935 112.7127 112.8032 113.0066 128.0166 118.9191 125.2087 115.9922 118.7991 110.2754 111.9666 108.8265 108.8974 108.9252 107.8758 110.332 108.6938 111.8198 109.0491 109.0183 107.8585 110.2294 108.8303 111.2773 108.5727 109.4282 108.4406 110.4053 107.7532 108.7279 111.313 109.1049 109.4904 113.3726 109.549 109.6973 108.0166 108.0674 107.9839 121.2791 120.4648 118.2504 118.9266 121.676 119.387 124.9702 117.8426 117.1869 118.5554 108.9027 132.5419 107.8611 125.2503 126.8885 117.9746 111.2935 130.7319 106.0514 128.3712 125.5775 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 18 18 16 16 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 3 3 4 4 5 5 5 20 20 20 21 21 21 5 5 5 22 22 22 23 23 23 1 1 6 6 13 13 31 31 14 14 32 32 2 2 15 15 16 16 33 33 2 2 7 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 16 16 18 18 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 18 18 18 18 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 15 17 7 19 10 20 21 10 20 21 11 22 23 11 22 23 28 29 30 28 29 30 8 24 25 8 24 25 9 26 27 9 26 27 1 14 1 14 2 19 2 19 6 24 25 6 24 25 6 24 25 6 26 27 6 26 27 6 26 27 15 31 15 31 16 32 16 32 2 17 2 17 19 33 19 33 18 34 18 34 17 34 17 179.9952 -0.006 -179.9122 0.0125 58.6843 -62.7352 178.1073 -173.728 64.8525 -54.305 -58.5376 -178.0642 62.9758 173.924 54.3975 -64.5626 -63.3403 175.9288 57.5619 63.2556 -57.4753 -175.8423 54.8161 -64.1511 176.4125 -122.3582 118.6746 -0.7619 -54.7376 -176.4926 64.9224 122.7193 0.9643 -117.6207 176.0304 -4.8309 -0.998 178.1407 179.9942 0.0868 0.0125 -179.8949 -55.9327 63.1916 -178.6208 67.2942 -173.5815 -55.3939 -175.2958 -56.1715 62.0161 55.5502 175.1771 -63.8819 174.8614 -65.5118 55.4293 -67.6108 52.0161 172.9571 -1.6453 177.1797 179.2087 -1.9663 179.3222 -0.4815 0.4698 -179.3338 0.4839 -179.5147 -179.7114 0.2901 -0.0024 -179.9707 179.9963 0.0279 0.0098 -179.9881 179.9774 -0.0204 -0.014 179.984 179.8983 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 250.14609999999988 AuxInfo=1/0/N:12,15,17,14,19,8,9,10,11,16,13,18,5,6,7,1,3,4,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1OO1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s6s8;s6s9;s5;s1s6;s13;s14;s2s15;s16;s2s7;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.052264 0.000000 8.551013 3.503188 0.000000 7.357530 2.614180 2.170996 0.000000 4.651779 7.136754 10.159130 8.265980 0.000000 2.277498 5.121426 8.468969 6.806581 2.896152 0.000000 7.447343 2.406739 1.219818 1.216170 8.956569 7.263814 0.000000 4.367022 5.810607 8.703517 6.787952 1.500681 2.495594 7.507509 0.000000 3.670174 7.188525 10.467002 8.740940 1.501073 2.500474 9.265762 2.465023 0.000000 3.639903 5.033982 8.073849 6.180286 2.477487 1.485394 6.854666 1.543440 2.908095 0.000000 2.747119 6.569060 9.944154 8.275497 2.486036 1.490786 8.740165 2.913207 1.541995 2.471436 0.000000 5.807986 8.108677 10.966729 9.083818 1.492728 4.296217 9.799012 2.457166 2.458189 3.811242 3.817104 0.000000 1.225657 4.304617 7.787612 6.393444 4.021336 1.400520 6.628418 3.443093 3.405509 2.547675 2.483671 5.266716 0.000000 2.383383 2.809744 6.294928 4.979868 4.909707 2.479558 5.144274 3.913505 4.625684 2.963583 3.845601 6.074525 1.495884 0.000000 2.814142 2.415381 5.832680 4.965546 6.112673 3.699297 4.806159 5.136304 5.693528 4.295817 4.935624 7.190048 2.454662 1.339681 0.000000 4.261602 1.402058 4.496034 3.987750 7.211853 4.938297 3.574379 6.057368 6.971727 5.251345 6.272704 8.221805 3.820830 2.458967 1.447915 0.000000 5.298261 2.290490 4.284033 4.468285 8.544812 6.256729 3.690593 7.406067 8.236902 6.633685 7.537279 9.510987 5.057464 3.792000 2.603946 1.385063 0.000000 6.339567 1.403513 2.274540 2.289256 8.485229 6.523931 1.454783 7.121069 8.570668 6.395673 7.970353 9.396097 5.674039 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2.890510 4.417147 4.223867 5.731265 6.854189 6.890260 5.761820 5.651438 4.679723 4.661323 5.667960 7.932565 8.612031 8.601662 3.089998 0.000000 5.308776 3.344269 5.172428 5.632214 9.357552 6.705709 4.701465 8.423960 8.826066 7.372654 7.833731 10.550711 5.385036 4.363626 3.010668 2.218855 1.088060 3.312396 2.257809 8.029685 9.091325 9.729744 8.481109 8.025781 6.774814 7.547727 8.458394 10.427710 11.297076 11.071007 4.878679 2.887114 0.000000 7.491431 3.344973 2.817526 4.226615 10.735950 8.293130 2.967478 9.542312 10.537206 8.524143 9.636505 11.864295 7.181409 5.816287 4.748877 3.350137 2.270629 2.209465 1.086611 9.150336 9.942144 11.548900 10.248653 9.106695 7.654590 9.599719 10.185987 11.748375 12.753115 12.167002 5.824277 5.158309 2.757939 0.000000 0.7844351 0.1330223 0.1165922 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= 214 214 214 214 214 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 53745 LenC2= 8568 LenP2D= 27421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.75D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.654515837861 -929.667875130920 -0.013359293058 -927.680941176452 1.986933954468 -929.839766731257 -2.158825554805 -929.987950466229 -0.148183734972 -929.863922860036 0.124027606193 -930.068935908573 -0.205013048538 -930.105585403867 -0.036649495294 -930.108806968698 -0.003221564831 -930.112105346022 -0.003298377324 -930.112247563184 -0.000142217162 -930.112267026349 -0.000019463166 -930.112280643905 -0.000013617556 -930.112271067488 0.000009576418 -930.112281762633 -0.000010695146 -930.112282197402 -0.000000434769 -930.112282237795 -0.000000040392 -930.112282256743 -0.000000018948 -930.112282267129 -0.000000010386 -930.112282267886 -0.000000000757 -930.112282267896 -0.000000000010 -930.112282267875 0.000000000021 -930.112282268 22 9.266759667060e+02 -4.925938269089e+03 1.692548615769e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.92746463e-01 -5.86275871e-01 6.14113348e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 8 8 8 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 -0.010929792 -0.067521885 0.020410338 0.011503024 0.000809622 0.001765979 0.100128493 0.010826709 0.016608346 -0.066963005 0.069861064 -0.030821619 0.004951599 -0.002285772 0.017194449 -0.003270538 0.011733220 0.008125860 -0.026274127 -0.073883453 0.013895226 -0.008021048 0.005139518 -0.011105296 -0.005356296 0.005515285 -0.009510695 0.003668430 0.002457124 -0.009696890 0.000015115 -0.009773391 -0.007900947 -0.005258072 0.003500280 -0.016023611 0.010463436 0.048897880 -0.020156734 -0.026809685 0.017826577 -0.010680776 0.026516552 -0.020966856 0.012669580 -0.024444758 -0.002481248 -0.004162303 0.007185284 0.000717143 0.001731413 -0.008431522 0.005426581 -0.003373937 0.004301631 -0.000066017 0.000822401 0.001072245 -0.003895168 0.004230743 -0.000408369 -0.003324017 -0.000288658 0.003254555 0.001026753 -0.000547586 0.003736203 0.000660502 0.003104553 0.000627069 -0.000192533 0.007144002 -0.008716218 -0.001305355 0.000242761 0.004074834 0.008869594 0.000137137 0.000780301 0.001359801 0.005213421 0.005071868 -0.003883554 0.008130404 -0.001427201 -0.001522287 0.000382986 0.001231414 0.001895447 0.000279314 0.006880462 -0.003669935 0.002354796 -0.003337324 0.004953061 -0.002749448 -0.001302854 -0.007933402 0.001790547 0.005488294 0.001228714 0.000784243 0.100128493 0.019952949 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -930.136464257731 -930.136487899938 -0.000023642207 -930.136487818327 0.000000081611 -930.136487970985 -0.000000152659 -930.136488012891 -0.000000041906 -930.136488052746 -0.000000039855 -930.136488058061 -0.000000005315 -930.136488058373 -0.000000000312 -930.136488058393 -0.000000000020 -930.136488058429 -0.000000000035 -930.136488058 10 9.259543575079e+02 -4.878987360787e+03 1.669546090375e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063483. IVT= 166458 IEndB= 166458 NGot= 939524096 MDV= 643857434 LenX= 643857434 LenY= 643808593 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.872012 -18.802311 -18.800381 -18.733218 -14.219659 -14.044965 -14.004552 -10.032195 -10.009770 -10.008678 -9.960535 -9.952211 -9.951014 -9.945934 -9.938278 -9.937711 -9.935178 -9.932822 -9.922300 -1.114220 -1.063760 -0.954969 -0.948282 -0.878133 -0.839690 -0.786818 -0.781128 -0.740689 -0.713257 -0.687809 -0.661791 -0.616529 -0.605254 -0.588508 -0.572755 -0.546263 -0.531894 -0.501298 -0.492278 -0.483544 -0.479472 -0.455694 -0.445435 -0.436589 -0.432101 -0.427983 -0.425859 -0.419687 -0.411507 -0.406986 -0.392789 -0.385590 -0.374364 -0.363788 -0.362331 -0.347572 -0.341620 -0.336433 -0.328338 -0.321952 -0.312718 -0.299202 -0.293342 -0.266745 -0.259768 -0.240914 -0.229118 -0.213504 -0.210690 -0.178403 -0.149472 -0.102218 -0.029093 -0.001134 0.032766 0.034578 0.063322 0.064671 0.067991 0.075770 0.090186 0.095787 0.099437 0.103762 0.107421 0.110005 0.114756 0.118302 0.131439 0.137538 0.145929 0.154010 0.156771 0.161842 0.167304 0.170529 0.173156 0.185045 0.188439 0.193910 0.200954 0.214008 0.216184 0.220016 0.226840 0.233102 0.236428 0.248477 0.260725 0.267087 0.272248 0.281649 0.287739 0.289942 0.300669 0.307274 0.315677 0.320604 0.327300 0.331820 0.340682 0.344549 0.347468 0.354522 0.362165 0.367955 0.376913 0.381735 0.384883 0.389966 0.405250 0.421417 0.431906 0.439392 0.447652 0.460793 0.464242 0.469431 0.488026 0.496758 0.528559 0.531503 0.542539 0.551430 0.553742 0.558738 0.565320 0.581277 0.619205 0.629163 0.643218 0.657181 0.668950 0.676879 0.713940 0.726346 0.751345 0.757847 0.762346 0.785917 0.805645 0.806892 0.819571 0.842704 0.850339 0.867522 0.880304 0.889586 0.903376 0.911237 0.921114 0.933220 0.944236 0.956948 0.990979 1.008316 1.015981 1.021481 1.041701 1.059231 1.080533 1.109384 1.123962 1.135354 1.138183 1.145736 1.170426 1.191920 1.205404 1.242587 1.317421 1.330073 1.364667 1.380149 1.458776 1.480765 1.494760 1.558156 1.688501 1.709378 1.728052 22.257146 22.387328 22.449674 22.478596 22.508685 22.553726 22.566485 22.587371 22.606789 22.652705 22.686528 22.730827 31.330598 31.499440 31.515459 41.446692 41.474712 41.544139 41.560780 29.115316 29.117023 29.117251 29.117939 22.046895 22.046277 22.049621 15.954862 15.955308 15.958070 15.954863 15.954443 15.957422 15.953561 15.954058 15.957923 15.957059 15.957919 15.957590 2.453395 2.514601 2.805183 2.364576 1.890967 1.969623 1.941202 1.805877 1.816631 1.492601 1.677204 1.826702 1.677811 1.513316 1.680933 1.829695 1.588039 1.463251 2.003351 1.713240 1.613446 1.346987 1.546843 2.408065 1.341851 1.189440 1.169466 1.629067 1.410452 1.618835 1.169198 1.665783 1.543260 1.235163 2.056671 1.336196 1.520314 1.201571 1.632201 1.227051 1.421286 1.553549 1.589196 1.427992 2.459566 2.418627 2.570398 1.550217 2.003749 2.350350 1.658797 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6PY 6PZ 4 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 1.13251 0.85921 0.96969 0.86726 1.29579 1.02360 1.05768 0.46419 0.23550 0.40013 1.13241 0.85922 0.96133 0.89178 1.06855 1.12046 1.22714 0.24649 0.28514 0.43639 1.13278 0.85881 0.99210 0.93567 0.85831 1.35294 1.06689 0.18400 0.45448 0.37890 1.13279 0.85879 0.99388 0.93403 1.19211 1.05018 1.03449 0.35640 0.28674 0.36189 1.15940 0.83093 0.83323 0.73062 0.91169 0.90533 1.19470 0.05805 0.04790 0.39161 1.15922 0.83105 0.82170 0.70592 0.96347 0.95342 1.15011 0.10586 0.05929 0.40014 1.15960 0.83055 0.89028 0.63018 0.96161 0.98162 0.98664 0.05612 0.15513 0.29880 1.17434 0.81421 0.73276 0.62007 0.80399 0.91820 0.90836 0.04222 0.16938 0.17322 1.17434 0.81421 0.73277 0.62299 0.92913 0.79052 0.91173 0.17009 0.04067 0.18410 1.17429 0.81418 0.73278 0.64471 0.94825 0.76116 0.93437 0.12562 0.05822 0.17680 1.17428 0.81417 0.73191 0.64282 0.76771 0.95465 0.92532 0.04196 0.16089 0.16862 1.17429 0.81433 0.73475 0.68543 0.87238 0.91186 0.89288 0.15450 0.19132 0.18128 1.17452 0.81414 0.78758 0.22654 0.88724 0.85004 0.75976 0.07177 0.02390 0.16364 1.17440 0.81399 0.75962 0.54069 0.90037 0.94322 0.75788 0.05422 0.10658 0.22958 1.17436 0.81398 0.75564 0.55602 0.89556 0.96596 0.76082 0.00190 0.15009 0.20987 1.17450 0.81387 0.78130 0.34896 0.96950 0.72006 0.83065 -0.10402 -0.12220 0.19129 1.17434 0.81417 0.75290 0.53774 0.88018 0.95181 0.79990 0.01673 0.17661 0.24492 1.17434 0.81411 0.77887 0.24799 0.74249 0.87820 0.91880 0.01058 -0.02989 0.19282 1.17437 0.81417 0.75932 0.51313 0.96902 0.87499 0.77609 0.15743 0.05142 0.21515 0.50879 0.29972 0.51417 0.26380 0.51430 0.26550 0.50929 0.29010 0.51073 0.25768 0.51707 0.27672 0.50461 0.23020 0.51126 0.26109 0.50885 0.29813 0.51264 0.26033 0.51270 0.26132 0.51327 0.24194 0.50221 0.20581 0.50786 0.21650 0.50415 0.20088 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 O O O O 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 -0.305573 -0.228911 -0.214878 -0.201291 -0.063439 -0.150187 0.049469 -0.356759 -0.370546 -0.370375 -0.382329 -0.613005 0.240859 -0.280557 -0.284195 0.396102 -0.349321 0.271678 -0.305103 0.191482 0.222034 0.220192 0.200601 0.231595 0.206212 0.265191 0.227655 0.193018 0.227031 0.225975 0.244784 0.291982 0.275636 0.294973 0.00000 -1.47882077e+00 -5.96633218e-01 4.22657976e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7588 -1.5165 1.0743 4.1931 -111.4323 -121.0922 -110.9396 -30.5329 0.2261 -0.2844 3.0558 -6.6042 3.5484 -30.5329 0.2261 -0.2844 -125.3393 -12.7959 -40.7472 5.3989 -106.9509 18.9028 22.7153 -0.6049 -3.1084 -16.6372 -9698.8042 -1631.0696 -283.9932 -501.0884 -166.6511 -182.1789 -30.9428 -76.0756 -15.1735 -1942.9070 -1628.1267 -310.1527 9.5612 -4.9370 40.4442 0 -930.1364881 4.378E-9 1.645E-5 2.2718797,-4.9100262,2.6381464,-22.7004622,0.1680936,-0.2114262 C01 [X(C12H15N3O4)] -1.4788208 -0.5966332 0.422658 @ 0.000005090 0.000035187 -0.000001845 -0.000033335 -0.000025174 0.000008591 -0.000010139 0.000001313 -0.000000035 -0.000007385 0.000007793 -0.000003055 0.000006892 -0.000016963 0.000053374 -0.000017184 0.000019658 0.000000438 0.000017065 0.000019914 -0.000000194 -0.000037515 -0.000010247 -0.000030575 -0.000005321 0.000051714 -0.000023789 0.000005771 0.000004158 -0.000003248 0.000015238 -0.000014230 -0.000002936 0.000018787 -0.000012892 -0.000039278 0.000004159 -0.000068314 0.000009877 0.000020160 0.000017506 -0.000001708 -0.000026050 -0.000014630 0.000000860 0.000016426 0.000038156 -0.000019002 0.000007038 0.000003402 0.000021661 0.000033256 -0.000011933 0.000009851 -0.000015860 -0.000010779 -0.000003572 0.000006000 -0.000001271 0.000004933 0.000003703 0.000000395 -0.000001375 0.000001199 -0.000010259 0.000000885 0.000002189 -0.000006498 0.000005926 0.000000248 -0.000005162 0.000001422 -0.000004499 0.000000745 -0.000000454 -0.000000737 -0.000000083 0.000000079 -0.000000680 -0.000004385 0.000000097 -0.000003635 -0.000000976 0.000004059 -0.000004971 -0.000001774 -0.000000314 -0.000003386 -0.000001331 -0.000002297 -0.000003140 -0.000001397 0.000003352 0.000005784 0.000003407 0.000002441 -0.000000728 0.000001593 0.000003198 0.000005559 0.000013360 0.000002631 250.14609999999988 AuxInfo=1/0/N:12,15,17,14,19,8,9,10,11,16,13,18,5,6,7,1,3,4,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1OO1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s6s8;s6s9;s5;s1s6;s13;s14;s2s15;s16;s2s7;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000246651 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C12H15N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.14609999999988 0 1 AuxInfo=1/0/N:12,15,17,14,19,8,9,10,11,16,13,18,5,6,7,1,3,4,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1OO1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s6s8;s6s9;s5;s1s6;s13;s14;s2s15;s16;s2s7;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13558.inp" -scrdir="/scratch/" chk=000246651-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 000246651 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 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 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| 0.000076 0.000022 0.101590 0.028662 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.105835e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1353.3504138976 220 516 220 70 70 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.14609999999988 AuxInfo=1/0/N:12,15,17,14,19,8,9,10,11,16,13,18,5,6,7,1,3,4,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1OO1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s6s8;s6s9;s5;s1s6;s13;s14;s2s15;s16;s2s7;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.123205 0.000000 8.679949 3.583586 0.000000 7.581833 2.714038 2.302926 0.000000 4.882979 7.535499 10.765721 8.839228 0.000000 2.331855 5.245105 8.736996 7.103526 2.880012 0.000000 7.547837 2.426181 1.300298 1.293521 9.475569 7.469437 0.000000 4.631034 6.292577 9.388831 7.422619 1.479595 2.480582 8.103703 0.000000 3.917533 7.521336 10.954096 9.227020 1.482633 2.481930 9.682048 2.440298 0.000000 3.730250 5.248122 8.481263 6.576699 2.482323 1.478305 7.182233 1.545334 2.899749 0.000000 2.783070 6.686521 10.204696 8.581315 2.482050 1.481130 8.942935 2.898120 1.540995 2.467926 0.000000 6.157414 8.686221 11.784192 9.817269 1.475759 4.293162 10.511647 2.460332 2.464157 3.815664 3.815285 0.000000 1.279893 4.394990 7.974643 6.630282 4.179898 1.394844 6.766669 3.641774 3.568574 2.582810 2.477380 5.518914 0.000000 2.409420 2.903873 6.481739 5.194133 5.105348 2.479215 5.276184 4.177040 4.799710 3.017609 3.841771 6.392750 1.493107 0.000000 2.806404 2.455347 5.919800 5.114263 6.388207 3.717807 4.856199 5.487937 5.938497 4.385727 4.943695 7.640681 2.466620 1.369790 0.000000 4.242290 1.417670 4.560453 4.103154 7.520643 4.968223 3.599412 6.452357 7.227621 5.368077 6.288159 8.726294 3.831952 2.490855 1.438508 0.000000 5.254450 2.296761 4.271526 4.552635 8.875207 6.291458 3.670872 7.827193 8.503971 6.766037 7.546837 10.062115 5.069863 3.837759 2.603331 1.405199 0.000000 6.380596 1.397029 2.319563 2.348531 8.899954 6.640523 1.433727 7.620621 8.904202 6.616367 8.076371 10.012369 5.749146 4.268260 3.603679 2.246346 2.255471 0.000000 6.491496 2.303229 2.914629 3.686059 9.657344 7.212039 2.569356 8.473875 9.466292 7.441536 8.566258 10.801209 6.121088 4.737687 3.714121 2.291945 1.430241 1.392820 0.000000 4.553991 6.026391 9.084253 7.229389 2.164980 2.787080 7.831828 1.121127 2.752852 2.183397 3.337226 2.797524 3.630895 4.041423 5.225570 6.140015 7.457034 7.310284 8.105704 0.000000 5.643757 6.644954 9.473590 7.372838 2.113824 3.426938 8.201832 1.105891 3.392575 2.172466 3.887461 2.660108 4.569260 4.888215 6.206898 7.016787 8.399409 7.907243 8.893038 1.800298 0.000000 4.619150 8.572168 12.031330 10.307398 2.114543 3.428833 10.759165 3.390524 1.105593 3.887023 2.170048 2.663022 4.469571 5.792972 6.887396 8.220223 9.469271 9.958510 10.481413 3.761822 4.212578 0.000000 3.782097 7.375722 10.789500 9.177131 2.164854 2.792148 9.550578 2.752813 1.119874 3.342443 2.180254 2.796715 3.557881 4.723525 5.729808 7.001969 8.211221 8.719753 9.202794 2.590904 3.762226 1.798844 0.000000 4.337911 5.823065 8.940430 6.967225 2.743578 2.114307 7.646596 2.169405 3.307223 1.107963 2.746440 4.076624 3.267437 3.721942 5.069469 6.011803 7.403283 7.161927 8.032944 3.091247 2.463274 4.100706 4.022621 0.000000 4.006370 4.329112 7.436702 5.492310 3.428003 2.138383 6.136999 2.173944 3.889233 1.099114 3.424451 4.622164 2.737279 2.580828 3.901097 4.653765 6.056394 5.660111 6.584835 2.474242 2.510432 4.925030 4.145221 1.790545 0.000000 2.255750 6.890754 10.467113 9.031474 3.444053 2.097862 9.247387 3.876628 2.195641 3.396280 1.101195 4.646739 2.497427 3.987292 4.851421 6.270243 7.412920 8.245314 8.560091 4.119782 4.916820 2.560341 2.480904 3.739331 4.222728 0.000000 3.515147 7.186963 10.642301 8.946079 2.756281 2.115189 9.373366 3.317548 2.172273 2.751713 1.107617 4.089620 3.175680 4.435342 5.569792 6.868729 8.141416 8.571169 9.115393 4.028301 4.115339 2.464464 3.092195 2.565034 3.760157 1.803705 0.000000 6.244579 8.686164 11.735084 9.855010 2.177083 4.616184 10.493883 2.804335 2.807246 4.252293 4.250183 1.118834 5.669017 6.481744 7.636465 8.687822 9.969099 9.971851 10.710443 2.679114 3.090177 3.092705 2.677899 4.751065 4.925971 4.941967 4.761019 0.000000 6.602811 9.593055 12.776719 10.825416 2.118638 4.880457 11.496281 3.408855 2.697748 4.594425 4.086199 1.104507 6.118234 7.148487 8.378972 9.545262 10.870583 10.943618 11.682803 3.808967 3.657353 2.420520 3.141187 4.718807 5.507942 4.805627 4.219506 1.798930 0.000000 6.934171 8.922838 11.829977 9.757523 2.120623 4.881723 10.565427 2.697229 3.413875 4.088570 4.596233 1.104653 6.151239 6.857601 8.152135 9.130524 10.492754 10.210349 11.111806 3.145682 2.420411 3.660242 3.809769 4.209493 4.768477 5.530481 4.735462 1.799626 1.787066 0.000000 3.392880 2.576968 5.997023 4.417615 5.021080 2.744014 4.725663 3.872317 5.037828 2.702347 4.219834 6.263391 2.267101 1.093476 2.131198 2.740197 4.144216 3.967387 4.741795 3.804933 4.366778 6.083380 5.053991 3.349948 1.923127 4.613972 4.700325 6.400405 7.113138 6.558237 0.000000 2.425755 3.432881 6.726662 6.135841 6.724029 4.011877 5.759087 6.016919 6.039478 4.969349 4.996707 7.971008 2.626104 2.117532 1.097171 2.171477 2.890510 4.417147 4.223867 5.731265 6.854189 6.890259 5.761820 5.651438 4.679722 4.661322 5.667960 7.932564 8.612030 8.601662 3.089998 0.000000 5.308777 3.344269 5.172428 5.632214 9.357552 6.705710 4.701466 8.423960 8.826067 7.372655 7.833731 10.550712 5.385036 4.363626 3.010669 2.218855 1.088060 3.312396 2.257808 8.029685 9.091326 9.729744 8.481110 8.025782 6.774814 7.547727 8.458395 10.427710 11.297077 11.071007 4.878678 2.887115 0.000000 7.491431 3.344973 2.817525 4.226616 10.735950 8.293131 2.967479 9.542312 10.537206 8.524142 9.636505 11.864295 7.181409 5.816287 4.748878 3.350136 2.270630 2.209464 1.086611 9.150336 9.942144 11.548900 10.248653 9.106695 7.654590 9.599719 10.185987 11.748375 12.753115 12.167001 5.824276 5.158309 2.757938 0.000000 C12H15N3O4 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 0 250.14609999999988 AuxInfo=1/0/N:12,15,17,14,19,8,9,10,11,16,13,18,5,6,7,1,3,4,2/E:(6,7)(8,9)(17,18)/CRV:2.3,3.3,4.3,5.3,10.3,11.3,12.3,16.1,17.1,18.1/rA:34O1OO1O1NNNCCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;s3s4;s5;s5;s6s8;s6s9;s5;s1s6;s13;s14;s2s15;s16;s2s7;s17s18;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s12;s14;s15;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7844351 0.1330223 0.1165922 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= 53745 LenC2= 8568 LenP2D= 27421. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 1.75D-03 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 213 213 213 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -929.656949966949 -929.658181035253 -0.001231068304 -927.620019245368 2.038161789885 -928.383384035903 -0.763364790535 -929.561091895812 -1.177707859909 -929.952931833645 -0.391839937833 -929.823353075560 0.129578758085 -929.972848589333 -0.149495513773 -930.106430182309 -0.133581592976 -930.126791509457 -0.020361327147 -930.135707328252 -0.008915818795 -930.136140235380 -0.000432907128 -930.136305864511 -0.000165629131 -930.136338015818 -0.000032151308 -930.136357249751 -0.000019233933 -930.136489892432 -0.000132642681 -930.136477369122 0.000012523310 -930.136490410790 -0.000013041668 -930.136490997227 -0.000000586436 -930.136491146277 -0.000000149050 -930.136491221826 -0.000000075549 -930.136491228928 -0.000000007102 -930.136491229332 -0.000000000403 -930.136491229343 -0.000000000012 -930.136491229340 0.000000000003 -930.136491229 25 9.259543381923e+02 -4.878987229917e+03 1.669545986598e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063847. IVT= 166822 IEndB= 166822 NGot= 939524096 MDV= 643857070 LenX= 643857070 LenY= 643808229 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300907193. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.05D-14 1.00D-09 XBig12= 1.90D+03 2.79D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.05D-14 1.00D-09 XBig12= 1.40D+03 1.38D+01. 102 vectors produced by pass 2 Test12= 1.05D-14 1.00D-09 XBig12= 3.17D+00 1.57D-01. 102 vectors produced by pass 3 Test12= 1.05D-14 1.00D-09 XBig12= 3.18D-03 6.77D-03. 71 vectors produced by pass 4 Test12= 1.05D-14 1.00D-09 XBig12= 5.61D-07 7.09D-05. 14 vectors produced by pass 5 Test12= 1.05D-14 1.00D-09 XBig12= 6.43D-11 1.83D-06. 2 vectors produced by pass 6 Test12= 1.05D-14 1.00D-09 XBig12= 1.52D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 215.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.380 6.633 188.067 -12.302 12.317 95.314 719.439 23.556 432.409 -55.141 54.838 162.066 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2168.100S 2018-01-29T16:57:31.000+01:00 -18.87201 -18.80231 -18.80038 -18.73322 -14.21966 -14.04497 -14.00455 -10.03220 -10.00977 -10.00868 -9.96054 -9.95221 -9.95101 -9.94593 -9.93828 -9.93771 -9.93518 -9.93282 -9.92230 -1.11422 -1.06376 -0.95497 -0.94828 -0.87813 -0.83969 -0.78682 -0.78113 -0.74069 -0.71326 -0.68781 -0.66179 -0.61653 -0.60525 -0.58851 -0.57276 -0.54626 -0.53190 -0.50130 -0.49228 -0.48354 -0.47947 -0.45569 -0.44544 -0.43659 -0.43210 -0.42798 -0.42586 -0.41969 -0.41151 -0.40699 -0.39279 -0.38559 -0.37436 -0.36379 -0.36233 -0.34757 -0.34162 -0.33643 -0.32834 -0.32195 -0.31272 -0.29920 -0.29334 -0.26675 -0.25977 -0.24091 -0.22912 -0.21351 -0.21069 -0.17840 -0.14947 -0.10222 -0.02909 -0.00114 0.03277 0.03458 0.06332 0.06467 0.06799 0.07577 0.09018 0.09579 0.09944 0.10376 0.10742 0.11001 0.11476 0.11830 0.13144 0.13754 0.14593 0.15401 0.15677 0.16184 0.16730 0.17053 0.17316 0.18504 0.18844 0.19391 0.20095 0.21401 0.21618 0.22001 0.22684 0.23310 0.23643 0.24848 0.26072 0.26709 0.27225 0.28165 0.28773 0.28994 0.30067 0.30727 0.31567 0.32060 0.32730 0.33182 0.34067 0.34455 0.34746 0.35452 0.36217 0.36795 0.37691 0.38173 0.38488 0.38996 0.40524 0.42141 0.43190 0.43940 0.44765 0.46079 0.46424 0.46943 0.48803 0.49675 0.52856 0.53151 0.54254 0.55143 0.55374 0.55874 0.56532 0.58128 0.61921 0.62916 0.64322 0.65718 0.66895 0.67689 0.71394 0.72634 0.75134 0.75784 0.76235 0.78592 0.80565 0.80689 0.81957 0.84271 0.85035 0.86752 0.88030 0.88958 0.90337 0.91123 0.92112 0.93322 0.94423 0.95694 0.99098 1.00832 1.01598 1.02148 1.04170 1.05923 1.08053 1.10938 1.12396 1.13535 1.13818 1.14574 1.17042 1.19191 1.20540 1.24259 1.31742 1.33007 1.36466 1.38014 1.45878 1.48076 1.49476 1.55816 1.68850 1.70938 1.72805 22.25714 22.38733 22.44967 22.47860 22.50868 22.55373 22.56648 22.58737 22.60679 22.65270 22.68653 22.73082 31.33060 31.49944 31.51546 41.44669 41.47471 41.54414 41.56078 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 O O O O 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 -0.305560 -0.228917 -0.214880 -0.201291 -0.063408 -0.150134 0.049475 -0.356867 -0.370467 -0.370301 -0.382451 -0.613010 0.240827 -0.280571 -0.284186 0.396089 -0.349320 0.271679 -0.305101 0.191507 0.222048 0.220181 0.200587 0.231581 0.206192 0.265214 0.227680 0.193020 0.227031 0.225974 0.244787 0.291976 0.275641 0.294976 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N N N C C C C C C C C C C C C -0.305560 -0.228917 -0.214880 -0.201291 -0.063408 -0.150134 0.049475 0.056687 0.050301 0.067472 0.110443 0.033015 0.240827 -0.035784 0.007791 0.396089 -0.073679 0.271679 -0.010124 0.00000 1.47032602e+00 5.88695918e-01 4.61439164e-01 3.63379687e+02 6.63316152e+00 1.88066963e+02 -1.23022729e+01 1.23167043e+01 9.53137788e+01 -13.5759 -1.6529 0.0004 0.0005 0.0006 5.3908 15.2574 24.6552 39.0318 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.0799 24.4682 38.9296 52.2964 73.1047 108.0190 123.5170 149.3354 171.8062 181.3063 190.0738 217.5288 225.4191 268.5080 312.3548 324.7159 343.0021 347.4418 399.4650 415.3801 420.0942 471.3473 490.2246 541.1568 563.0234 565.2514 612.9209 633.2320 678.4952 695.7560 707.6841 739.3868 745.2988 813.9007 831.1773 836.3230 882.7193 904.9668 907.8832 920.8352 923.7233 963.0737 988.0481 998.8007 1026.2727 1040.5600 1048.3269 1066.2449 1078.4474 1124.2895 1130.9152 1146.4196 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