Gaussian 09 GINC-KIMIK2035 CBGUSER 000279558 EM64L-G09RevD.01 22-Mar-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 230.15469999999988 0 1 AuxInfo=1/0/N:16,10,18,17,8,15,14,11,7,5,6,12,13,9,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:31O1O1O1NC3C3C3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4;s5;;s1s5s6;s8;s6;s2s7s11;s3s4s8;s5;s7;s10;s14;s15s17;s8;s8;s10;s10;s4;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13771.inp" -scrdir="/scratch/" chk=000279558.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 000279558 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 10 10 10 11 11 14 14 15 15 16 16 16 17 17 18 9 12 13 6 13 23 7 9 14 9 11 12 15 10 13 19 20 16 21 22 12 24 17 25 18 26 27 28 29 18 30 31 1.2145 1.2129 1.2099 1.4093 1.4291 1.0319 1.408 1.4838 1.4001 1.526 1.3464 1.5069 1.396 1.5365 1.5122 1.1106 1.1105 1.5237 1.11 1.11 1.4739 1.1027 1.4011 1.0941 1.4025 1.0954 1.0976 1.0961 1.0961 1.3954 1.0904 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 13 7 7 9 4 4 9 5 5 12 10 10 10 13 13 19 1 1 5 8 8 8 16 16 21 6 6 12 2 2 7 3 3 4 5 5 17 7 7 18 10 10 10 27 27 28 14 14 18 15 15 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 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 16 16 16 17 17 17 18 18 18 13 23 23 9 14 14 9 11 11 12 15 15 13 19 20 19 20 20 5 6 6 16 21 22 21 22 22 12 24 24 7 11 11 4 8 8 17 25 25 18 26 26 27 28 29 28 29 29 18 30 30 17 31 31 125.389 115.1521 119.4589 121.0234 119.9613 119.0153 112.7416 125.962 121.2964 120.971 119.8166 119.2124 110.6174 109.6777 109.677 110.4764 110.4849 105.7954 123.6009 119.7073 116.6918 111.5236 109.6076 109.607 110.3595 110.3596 105.1906 123.2583 121.9178 114.8238 120.8428 122.3981 116.7591 121.239 125.9159 112.8451 119.951 119.501 120.548 120.0742 119.2721 120.6538 110.83 111.9956 111.9956 107.0986 107.0986 107.5544 120.0518 119.7373 120.2109 120.1451 119.6743 120.1806 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 23 23 6 6 23 23 9 9 14 14 7 7 14 14 7 7 9 9 4 4 11 11 4 4 9 9 5 5 15 15 5 5 12 12 13 13 13 19 19 19 20 20 20 10 10 19 19 20 20 8 8 8 21 21 21 22 22 22 6 6 24 24 5 5 25 25 7 7 26 26 14 14 30 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 17 6 6 6 6 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 18 9 11 9 11 3 8 3 8 12 15 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 186 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7733 LenP2D= 25257. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.82D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00282 0.00452 0.00584 0.00702 0.00783 0.00885 0.01307 0.01412 0.01429 0.01522 0.01572 0.01677 0.01794 0.01865 0.02081 0.02085 0.02092 0.02105 0.02113 0.02124 0.02151 0.03459 0.03568 0.04219 0.04791 0.05158 0.05515 0.05568 0.08244 0.09202 0.12141 0.13064 0.14238 0.15687 0.15999 0.16000 0.16000 0.16000 0.16000 0.16003 0.16053 0.20813 0.21851 0.21991 0.22030 0.22611 0.22627 0.24076 0.24515 0.24814 0.24998 0.25000 0.25059 0.26317 0.28689 0.28841 0.30185 0.30536 0.31243 0.32547 0.32556 0.32595 0.32600 0.33113 0.33412 0.33708 0.33961 0.34114 0.34202 0.34227 0.34346 0.34709 0.34777 0.39204 0.39992 0.40716 0.41632 0.42492 0.44445 0.45459 0.45771 0.46964 0.48431 0.56542 0.73080 0.98256 0.99475 RFO step: Lambda=-2.77265885D-08. 1 2 0.00086751 0.00000062 0.00000049 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 2.41172 2.41213 2.38435 2.63709 2.66026 1.95033 2.69321 2.79837 2.67864 2.85317 2.61106 2.84282 2.66930 2.91257 2.89409 2.09778 2.09781 2.91524 2.08902 2.08906 2.77547 2.06307 2.66405 2.06847 2.66887 2.06838 2.08757 2.09117 2.09107 2.67861 2.06906 2.06969 2.23890 1.96778 2.07650 2.09637 2.09609 2.09073 1.94735 2.21520 2.12063 2.10421 2.08739 2.09158 1.97175 1.92004 1.92004 1.89857 1.89925 1.85001 2.14842 2.07454 2.06022 1.95366 1.90426 1.90410 1.92527 1.92540 1.84799 2.11647 2.11196 2.05476 2.10608 2.10865 2.06846 2.13388 2.16718 1.98212 2.09315 2.07030 2.11974 2.09671 2.06242 2.12405 1.93596 1.94391 1.94337 1.87887 1.87901 1.87980 2.09424 2.09472 2.09422 2.09880 2.09241 2.09198 3.13654 -0.00385 -0.00136 3.14144 0.00401 -3.13752 -3.14147 0.00018 -0.00094 3.14031 -3.14114 0.00011 3.14135 -0.00179 -0.00164 3.13842 0.00028 3.14100 -3.13992 0.00080 0.00262 -3.13750 -3.14010 0.00296 3.13901 -0.00175 -0.00127 3.14116 -3.13947 0.00265 0.00246 -3.13860 -0.00037 3.14127 3.14089 -0.00066 3.13709 -1.01019 1.00113 1.01179 -3.13548 -1.12417 -1.01993 1.11598 3.12729 -0.00613 3.13540 2.13121 -1.01045 -2.14396 0.99758 -3.14025 1.05054 -1.04804 1.01906 -1.07334 3.11127 -1.01648 -3.10888 1.07573 3.14061 -0.00152 -0.00180 3.13926 -0.00041 3.14097 -3.14111 0.00027 0.00024 -3.14139 -3.14140 0.00016 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0.00015 0.00003 0.00006 -0.00007 0.00014 -0.00022 0.00015 -0.00021 -0.00001 -0.00001 -0.00002 -0.00002 -0.00040 -0.00039 -0.00041 -0.00028 -0.00027 -0.00029 -0.00023 -0.00022 -0.00024 -0.00151 -0.00146 -0.00161 -0.00156 -0.00164 -0.00160 -0.00005 -0.00005 -0.00006 -0.00003 -0.00003 -0.00004 -0.00009 -0.00009 -0.00010 -0.00015 0.00021 -0.00003 0.00034 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 2.41169 2.41206 2.38435 2.63715 2.66021 1.95034 2.69322 2.79843 2.67863 2.85324 2.61106 2.84287 2.66928 2.91261 2.89397 2.09780 2.09782 2.91519 2.08904 2.08907 2.77557 2.06304 2.66411 2.06848 2.66894 2.06839 2.08762 2.09123 2.09112 2.67863 2.06908 2.06971 2.23890 1.96768 2.07660 2.09637 2.09609 2.09072 1.94727 2.21525 2.12067 2.10426 2.08738 2.09154 1.97181 1.91998 1.92007 1.89849 1.89933 1.84999 2.14837 2.07463 2.06018 1.95364 1.90425 1.90405 1.92530 1.92545 1.84800 2.11647 2.11194 2.05477 2.10609 2.10869 2.06841 2.13393 2.16716 1.98210 2.09316 2.07031 2.11972 2.09673 2.06243 2.12403 1.93595 1.94392 1.94336 1.87887 1.87901 1.87980 2.09422 2.09473 2.09423 2.09878 2.09241 2.09200 3.13652 -0.00396 -0.00157 3.14114 0.00378 -3.13781 -3.14151 0.00009 -0.00098 3.14026 -3.14110 0.00014 3.14133 -0.00149 -0.00173 3.13864 0.00026 3.14098 -3.13988 0.00084 0.00252 -3.13790 -3.14011 0.00265 3.13916 -0.00172 -0.00121 3.14109 -3.13933 0.00243 0.00261 -3.13881 -0.00038 3.14126 3.14086 -0.00068 3.13670 -1.01057 1.00072 1.01151 -3.13576 -1.12446 -1.02015 1.11576 3.12705 -0.00764 3.13394 2.12959 -1.01201 -2.14560 0.99598 -3.14030 1.05049 -1.04810 1.01903 -1.07337 3.11122 -1.01657 -3.10897 1.07562 3.14045 -0.00131 -0.00183 3.13960 -0.00040 3.14098 -3.14110 0.00028 0.00023 -3.14139 -3.14141 0.00016 0.00016 -3.14140 -3.14122 0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000009 0.003628 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.718852e-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 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 8 8 10 10 10 11 11 14 14 15 15 16 16 16 17 17 18 9 12 13 6 13 23 7 9 14 9 11 12 15 10 13 19 20 16 21 22 12 24 17 25 18 26 27 28 29 18 30 31 1.2762 1.2764 1.2617 1.3955 1.4078 1.0321 1.4252 1.4808 1.4175 1.5098 1.3817 1.5044 1.4125 1.5413 1.5315 1.1101 1.1101 1.5427 1.1055 1.1055 1.4687 1.0917 1.4098 1.0946 1.4123 1.0945 1.1047 1.1066 1.1065 1.4175 1.0949 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 13 7 7 9 4 4 9 5 5 12 10 10 10 13 13 19 1 1 5 8 8 8 16 16 21 6 6 12 2 2 7 3 3 4 5 5 17 7 7 18 10 10 10 27 27 28 14 14 18 15 15 17 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 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 16 16 16 17 17 17 18 18 18 13 23 23 9 14 14 9 11 11 12 15 15 13 19 20 19 20 20 5 6 6 16 21 22 21 22 22 12 24 24 7 11 11 4 8 8 17 25 25 18 26 26 27 28 29 28 29 29 18 30 30 17 31 31 128.2793 112.7456 118.9748 120.1131 120.0969 119.79 111.5751 126.9217 121.5031 120.5626 119.5986 119.8388 112.973 110.0103 110.0103 108.7803 108.8189 105.998 123.0956 118.8624 118.042 111.9363 109.106 109.0969 110.3099 110.3175 105.8821 121.2651 121.0061 117.7288 120.6694 120.8167 118.5139 122.2622 124.1705 113.5672 119.9284 118.6195 121.4521 120.1326 118.1682 121.6992 110.9223 111.3779 111.3467 107.6512 107.6592 107.7046 119.9913 120.0188 119.9899 120.2523 119.8861 119.8616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 23 23 6 6 23 23 9 9 14 14 7 7 14 14 7 7 9 9 4 4 11 11 4 4 9 9 5 5 15 15 5 5 12 12 13 13 13 19 19 19 20 20 20 10 10 19 19 20 20 8 8 8 21 21 21 22 22 22 6 6 24 24 5 5 25 25 7 7 26 26 14 14 30 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 17 17 17 6 6 6 6 13 13 13 13 7 7 7 7 9 9 9 9 14 14 14 14 9 9 9 9 11 11 11 11 12 12 12 12 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 12 12 12 12 17 17 17 17 18 18 18 18 18 18 18 9 11 9 11 3 8 3 8 12 15 12 15 1 6 1 6 17 25 17 25 1 5 1 5 12 24 12 24 2 11 2 11 18 26 18 26 16 21 22 16 21 22 16 21 22 3 4 3 4 3 4 27 28 29 27 28 29 27 28 29 2 7 2 7 18 30 18 30 17 31 17 31 15 31 15 179.7105 -0.2207 -0.0779 179.991 0.2299 -179.7668 -179.9932 0.0101 -0.054 179.9265 -179.9742 0.0064 179.9859 -0.1023 -0.0937 179.8181 0.016 179.9661 -179.9044 0.0457 0.1501 -179.7655 -179.9145 0.1699 179.8519 -0.1 -0.0729 179.9751 -179.8785 0.1521 0.141 -179.8285 -0.0212 179.9815 179.9596 -0.0378 179.7421 -57.8795 57.3604 57.9715 -179.6501 -64.4102 -58.4376 63.9409 179.1807 -0.3514 179.6452 122.1091 -57.8943 -122.8397 57.1569 -179.9231 60.1915 -60.0483 58.3877 -61.4976 178.2625 -58.2401 -178.1255 61.6346 179.9435 -0.0871 -0.103 179.8664 -0.0236 179.9644 -179.9723 0.0157 0.0137 -179.9882 -179.989 0.0091 0.0088 -179.9893 -179.9791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 230.15469999999988 AuxInfo=1/0/N:16,10,18,17,8,15,14,11,7,5,6,12,13,9,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:31O1O1O1NC3C3C3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4;s5;;s1s5s6;s8;s6;s2s7s11;s3s4s8;s5;s7;s10;s14;s15s17;s8;s8;s10;s10;s4;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.374503 0.000000 4.915856 4.724673 0.000000 2.683854 4.810889 2.302065 0.000000 2.381455 3.632854 5.382806 3.792819 0.000000 2.375000 3.579698 2.874979 1.409313 2.562091 0.000000 3.636465 2.369818 5.329183 4.301273 1.407990 2.899136 0.000000 4.793361 6.776187 2.428367 2.450871 6.240922 3.806061 6.697204 0.000000 1.214543 4.161101 4.367171 2.444883 1.483783 1.525968 2.517438 4.852836 0.000000 6.290934 7.514668 2.800688 3.793726 7.554273 5.024012 7.833201 1.536544 6.238327 0.000000 3.585681 2.357806 2.810096 2.455093 2.897171 1.346381 2.538397 4.510747 2.505163 5.443068 0.000000 4.161646 1.212873 4.211376 3.811360 2.537133 2.482312 1.506943 5.978754 2.948264 6.905027 1.473937 0.000000 4.105111 5.265960 1.209917 1.429059 5.069938 2.522118 5.335480 1.512155 3.822033 2.506771 3.028513 4.502203 0.000000 2.842977 4.799507 6.713841 4.929715 1.400062 3.848261 2.431373 7.329424 2.485363 8.723418 4.297044 3.819052 6.289487 0.000000 4.804737 2.815634 6.625337 5.697205 2.426052 4.294581 1.395959 8.088589 3.792422 9.197371 3.815344 2.504581 6.709557 2.801310 0.000000 7.230354 9.008415 4.313534 4.979333 8.770747 6.312576 9.183472 2.529953 7.377008 1.523726 6.874940 8.346795 3.864096 9.846205 10.566051 0.000000 4.242449 5.031110 7.783700 6.188595 2.425262 4.987079 2.802743 8.622559 3.775711 9.968937 5.155484 4.309568 7.492861 1.401081 2.424761 11.150015 0.000000 5.046579 4.217015 7.745611 6.508291 2.798858 5.165047 2.424405 8.954076 4.282480 10.178760 4.962758 3.798464 7.671994 2.422433 1.402455 11.473390 1.395372 0.000000 4.702557 7.216907 3.150337 2.722276 6.348852 4.077424 6.932191 1.110551 4.925639 2.177954 4.923625 6.350143 2.166764 7.336568 8.318606 2.761550 8.662276 9.093383 0.000000 4.701669 7.216634 3.150931 2.721627 6.348074 4.076928 6.931608 1.110542 4.924851 2.177938 4.923494 6.349803 2.166864 7.335647 8.318007 2.761294 8.661388 9.092634 1.771454 0.000000 6.634681 7.336588 2.719482 4.071105 7.697903 5.164257 7.854332 2.176651 6.463137 1.110014 5.411572 6.829062 2.732411 8.918590 9.183428 2.175029 10.110614 10.227863 3.096082 2.542085 0.000000 6.635394 7.337250 2.719204 4.071701 7.698758 5.164884 7.855133 2.176644 6.463905 1.110016 5.412025 6.829724 2.732565 8.919521 9.184271 2.175032 10.111578 10.228790 2.541884 3.096065 1.763515 0.000000 2.223580 5.639360 3.211045 1.031935 3.960102 2.070577 4.760378 2.571737 2.483320 4.082301 3.325365 4.551772 2.134855 4.873404 6.132173 5.018290 6.224813 6.756138 2.576240 2.575266 4.498585 4.499198 0.000000 4.512321 2.586863 2.138686 2.764611 3.997885 2.144468 3.513678 4.282520 3.525217 4.928897 1.102747 2.180208 2.778461 5.397946 4.676570 6.428096 6.217348 5.918771 4.824668 4.824959 4.786478 4.786584 3.770663 0.000000 2.537066 5.757587 7.048035 5.028416 2.160054 4.192837 3.420244 7.298796 2.680864 8.767955 4.917455 4.695292 6.447303 1.094089 3.895369 9.761427 2.172163 3.417112 7.207414 7.206386 9.042266 9.043204 4.744591 6.012419 0.000000 5.759403 2.498067 6.897475 6.310290 3.415458 4.905042 2.154970 8.609793 4.670211 9.592268 4.150219 2.691172 7.162378 3.896660 1.095381 11.021131 3.420909 2.175598 8.907292 8.906810 9.502954 9.503745 6.869958 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13244 0.85921 0.97208 0.85032 1.32004 1.11521 0.97049 0.40188 0.20568 0.34491 1.13245 0.85920 0.97533 0.84190 1.34138 1.10733 0.95164 0.41314 0.20072 0.33689 1.13243 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0.96765 0.73345 0.04498 0.19127 0.21193 1.17421 0.81435 0.72516 0.67869 0.89213 0.90841 0.92239 0.16381 0.20126 0.21619 1.17439 0.81410 0.75684 0.52635 0.93757 0.93569 0.74644 0.07373 0.03490 0.23373 1.17441 0.81409 0.75870 0.52800 0.95274 0.92448 0.73624 0.14745 -0.04234 0.23187 0.50638 0.25455 0.50639 0.25458 0.51067 0.26740 0.51067 0.26737 0.48120 0.17550 0.49529 0.17637 0.51188 0.20421 0.50973 0.20104 0.51378 0.25765 0.51477 0.27471 0.51477 0.27472 0.51720 0.23929 0.51697 0.23919 -0.0564 4.0628 0.2660 4.0719 -77.5714 -117.8165 -105.2420 2.1038 0.2838 -0.8728 22.6386 -17.6065 -5.0320 2.1038 0.2838 -0.8728 -96.0515 29.8752 4.2296 -18.1296 35.8648 2.9965 -1.8269 -1.5489 3.7962 -0.9139 -6562.5368 -1311.9245 -130.7726 -30.1137 -14.9605 -85.3852 -44.7486 -19.2141 -33.6133 -1392.1213 -1290.8747 -215.1828 -7.4070 -11.9832 2.8166 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 0 230.15469999999988 AuxInfo=1/0/N:16,10,18,17,8,15,14,11,7,5,6,12,13,9,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:31O1O1O1NC3C3C3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4;s5;;s1s5s6;s8;s6;s2s7s11;s3s4s8;s5;s7;s10;s14;s15s17;s8;s8;s10;s10;s4;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.484234 0.000000 4.945146 4.907352 0.000000 2.645162 4.869398 2.338811 0.000000 2.426009 3.701511 5.472623 3.765398 0.000000 2.401790 3.640071 2.945904 1.395490 2.564106 0.000000 3.696912 2.418955 5.450975 4.292652 1.425187 2.907373 0.000000 4.671585 6.916848 2.471453 2.459922 6.211759 3.816646 6.722571 0.000000 1.276229 4.209543 4.410556 2.403440 1.480833 1.509831 2.518274 4.797916 0.000000 6.192736 7.741585 2.866365 3.822091 7.577805 5.074794 7.927090 1.541265 6.219153 0.000000 3.658002 2.388988 2.929913 2.484577 2.930844 1.381716 2.555324 4.595339 2.523677 5.583312 0.000000 4.207889 1.276446 4.348809 3.809971 2.544521 2.484495 1.504354 6.045356 2.933103 7.050510 1.468715 0.000000 4.030005 5.390473 1.261744 1.407751 5.059689 2.522529 5.366659 1.531486 3.776744 2.561930 3.097616 4.561485 0.000000 2.886429 4.880738 6.809554 4.910980 1.417476 3.866248 2.463022 7.282238 2.507551 8.723571 4.348232 3.843766 6.276588 0.000000 4.876047 2.861108 6.773997 5.704915 2.452561 4.319599 1.412533 8.133693 3.809052 9.320049 3.845467 2.524465 6.763508 2.833680 0.000000 7.090448 9.238111 4.397847 5.015324 8.764419 6.359451 9.258030 2.555746 7.337574 1.542679 7.017992 8.485724 3.929910 9.801489 10.665617 0.000000 4.294832 5.107767 7.902837 6.180053 2.447572 5.011465 2.835528 8.598234 3.800576 10.001673 5.206491 4.339874 7.501449 1.409753 2.453756 11.136639 0.000000 5.114569 4.272678 7.886493 6.511095 2.825499 5.192067 2.448014 8.970977 4.306328 10.266380 5.003334 3.823558 7.709201 2.448332 1.412304 11.526151 1.417457 0.000000 4.535808 7.312589 3.179299 2.709055 6.270740 4.053555 6.908281 1.110095 4.832008 2.186034 4.971539 6.369684 2.161578 7.236680 8.310463 2.791005 8.582292 9.054805 0.000000 4.523884 7.309173 3.183478 2.704232 6.258950 4.047631 6.898494 1.110114 4.821600 2.186049 4.968393 6.364218 2.162094 7.222046 8.299257 2.794708 8.566903 9.040945 1.773114 0.000000 6.556962 7.594791 2.785392 4.098832 7.747577 5.227275 7.977616 2.170923 6.460488 1.105460 5.568338 7.004692 2.786972 8.947353 9.340411 2.187638 10.176070 10.350336 3.093565 2.536497 0.000000 6.564053 7.592082 2.774115 4.099349 7.753950 5.228203 7.981779 2.170824 6.465713 1.105485 5.565989 7.004416 2.782792 8.956680 9.345884 2.187753 10.186092 10.358611 2.539529 3.093490 1.764368 0.000000 2.103435 5.666170 3.246995 1.032071 3.870950 2.031323 4.699930 2.569328 2.392852 4.090048 3.334249 4.511190 2.110586 4.784747 6.082817 5.029079 6.146387 6.694784 2.554413 2.545602 4.503054 4.507033 0.000000 4.554930 2.633802 2.274079 2.788213 4.022078 2.157573 3.535260 4.397526 3.522991 5.114051 1.091731 2.200254 2.871350 5.439544 4.717389 6.622784 6.266274 5.965119 4.902989 4.903824 4.991870 4.984919 3.783746 0.000000 2.554373 5.832599 7.105625 4.989160 2.166498 4.195844 3.445272 7.201633 2.697051 8.704261 4.958687 4.709444 6.395117 1.094587 3.928017 9.644027 2.189945 3.450338 7.059487 7.043749 9.004874 9.015563 4.635582 6.038245 0.000000 5.821834 2.511052 7.044626 6.310610 3.433894 4.917110 2.157070 8.667110 4.673470 9.738039 4.157332 2.699233 7.221072 3.927960 1.094539 11.150879 3.456213 2.194802 8.911482 8.901710 9.686029 9.689910 6.817988 4.843109 5.022101 0.000000 8.137800 9.894715 4.989481 5.947265 9.712376 7.245714 10.115280 3.517675 8.313742 2.194844 7.774811 9.240558 4.748859 10.799599 11.511611 1.104694 12.112878 12.435739 3.806602 3.809928 2.530713 2.529914 6.055433 7.261037 10.686739 11.931028 0.000000 7.049472 9.578649 4.867364 5.189375 8.851869 6.550672 9.437708 2.828565 7.407033 2.202041 7.313255 8.762508 4.258099 9.812562 10.843811 1.106602 11.168060 11.634516 3.157185 2.612641 2.558290 3.114561 5.070108 7.009233 9.583146 11.383368 1.785012 0.000000 7.054146 9.575559 4.860187 5.188205 8.855843 6.549951 9.439852 2.826935 7.409893 2.201604 7.310313 8.761139 4.254127 9.819342 10.847187 1.106545 11.175542 11.640396 2.606862 3.160897 3.114171 2.558799 5.071771 7.003389 9.591333 11.385481 1.785057 1.787114 0.000000 4.963717 6.180103 8.912946 7.083396 3.440612 5.990157 3.930415 9.455039 4.680500 10.898266 6.274730 5.434751 8.439941 2.175000 3.444394 11.967210 1.094899 2.181625 9.383328 9.366508 11.105553 11.117201 6.942197 7.343084 2.528695 4.363304 12.971724 11.953799 11.962903 0.000000 6.189237 4.932668 8.888496 7.591493 3.920730 6.257661 3.439164 10.050772 5.401556 11.326996 5.975976 4.699144 8.766361 3.439159 2.176146 12.604634 2.180519 1.095232 10.140348 10.125993 11.388454 11.397216 7.789742 6.885775 4.357149 2.533238 13.503142 12.718470 12.724868 2.510063 0.000000 1.0763230 0.1858361 0.1589505 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= 197 197 197 197 197 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 9045 NPrTT= 46777 LenC2= 7708 LenP2D= 25153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.95D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 195 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.285297212242 -820.295365906467 -0.010068694225 -818.503035950915 1.792329955552 -820.444432127391 -1.941396176476 -820.575126191625 -0.130694064233 -820.457236988675 0.117889202950 -820.650546582878 -0.193309594203 -820.676261377141 -0.025714794263 -820.679536879253 -0.003275502112 -820.679771894053 -0.000235014800 -820.679793951887 -0.000022057833 -820.679813005248 -0.000019053361 -820.679819769649 -0.000006764401 -820.679824138957 -0.000004369309 -820.679818948740 0.000005190217 -820.679818856288 0.000000092452 -820.679819184082 -0.000000327793 -820.679819239368 -0.000000055286 -820.679819254571 -0.000000015204 -820.679819255110 -0.000000000538 -820.679819255248 -0.000000000138 -820.679819255276 -0.000000000028 -820.679819255 22 8.176182553463e+02 -4.329246744697e+03 1.483657250466e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.21767660e-02 1.59842903e+00 1.04635488e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.023315270 0.077684853 0.005187102 -0.017327869 -0.083243341 -0.005511448 0.004694195 -0.071752838 -0.004696847 -0.004166208 -0.003457890 -0.000274041 0.007652114 0.003303644 0.000206016 0.011587221 0.033959759 0.002265686 0.006614605 -0.007328071 -0.000402309 0.009684174 0.001516565 0.000123975 -0.012684294 -0.075939213 -0.005042408 -0.000938803 -0.006163503 -0.000376174 -0.000889644 -0.042228720 -0.002749138 0.015976285 0.081922219 0.005434046 -0.017244168 0.074578619 0.004799432 -0.002864575 0.012244725 0.000751502 -0.008474219 -0.009903817 -0.000649728 0.006732397 -0.001505239 -0.000050031 -0.003253510 0.013494246 0.000856281 -0.009125490 -0.009893509 -0.000664956 -0.001695397 -0.001092988 0.000172544 -0.001708983 -0.001003151 -0.000328181 -0.000646347 0.002289770 -0.001476771 -0.000655562 0.002023084 0.001745322 -0.001728435 -0.003161766 -0.000233876 -0.004229837 0.006709109 0.000457706 0.001361056 0.000112451 0.000020729 0.001954908 0.000123998 0.000013248 0.004288907 -0.002800929 -0.000159587 -0.000460901 0.003626040 0.005847635 -0.000402110 0.004345237 -0.005342318 -0.002417977 0.002084213 0.000121994 -0.002946803 -0.000543558 -0.000045405 0.083243341 0.021327725 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -820.697278282727 -820.697296328277 -0.000018045550 -820.697283221109 0.000013107168 -820.697298528336 -0.000015307227 -820.697299144365 -0.000000616029 -820.697299216457 -0.000000072092 -820.697299222084 -0.000000005627 -820.697299222761 -0.000000000676 -820.697299222780 -0.000000000019 -820.697299222825 -0.000000000046 -820.697299223 10 8.167342418778e+02 -4.305422174750e+03 1.472212550967e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=231886341. IVT= 148392 IEndB= 148392 NGot= 939524096 MDV= 712072524 LenX= 712072524 LenY= 712029647 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= 21321 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 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 -18.789645 -18.763245 -18.761922 -14.062468 -10.027073 -10.021293 -9.999272 -9.989041 -9.947670 -9.944134 -9.938186 -9.936931 -9.936488 -9.931833 -9.927086 -9.922812 -9.901650 -9.890265 -0.985897 -0.973437 -0.952946 -0.884193 -0.814311 -0.762516 -0.731659 -0.711544 -0.705540 -0.663624 -0.636351 -0.602035 -0.593975 -0.551118 -0.545154 -0.531977 -0.504869 -0.478471 -0.463934 -0.445996 -0.440712 -0.439452 -0.418293 -0.415118 -0.406079 -0.399672 -0.385037 -0.384824 -0.379194 -0.368026 -0.365906 -0.362053 -0.349565 -0.341235 -0.334568 -0.325951 -0.320617 -0.306766 -0.300460 -0.294773 -0.260421 -0.253884 -0.245374 -0.229158 -0.226340 -0.213484 -0.155014 -0.088419 -0.071053 -0.037236 -0.013405 0.033001 0.052504 0.075730 0.089267 0.097457 0.112788 0.115445 0.116518 0.124374 0.132750 0.134852 0.140219 0.150639 0.150899 0.160427 0.169816 0.171540 0.179683 0.184145 0.190594 0.198418 0.208070 0.217515 0.219462 0.223998 0.231760 0.246553 0.253888 0.256217 0.260550 0.264061 0.272766 0.282078 0.286818 0.286859 0.298979 0.301313 0.306291 0.314262 0.315205 0.327624 0.334042 0.334808 0.344263 0.352295 0.355355 0.362176 0.367627 0.372906 0.374787 0.391548 0.398116 0.398447 0.406575 0.410503 0.430730 0.433635 0.462415 0.467889 0.470808 0.477430 0.486085 0.492372 0.496899 0.516757 0.538106 0.543480 0.553736 0.558768 0.578275 0.600311 0.608469 0.624285 0.647057 0.664901 0.687084 0.690945 0.719394 0.749631 0.757240 0.778228 0.790574 0.791755 0.816880 0.835996 0.846976 0.859490 0.890817 0.900671 0.907240 0.931199 0.946885 0.952934 0.974203 0.982848 0.990940 1.018145 1.032535 1.053602 1.070799 1.084210 1.089655 1.092160 1.111547 1.117311 1.135453 1.140001 1.169375 1.204201 1.228002 1.246154 1.290121 1.344306 1.434713 1.451368 1.457136 1.647889 1.680451 1.720222 22.233583 22.417533 22.448357 22.538579 22.550705 22.553874 22.562954 22.610887 22.623552 22.654913 22.667356 22.686536 22.717702 22.762379 31.485599 41.515779 41.529255 41.552676 29.117091 29.117170 29.117043 22.043764 15.957697 15.953959 15.954964 15.954865 15.952046 15.952284 15.955656 15.955200 15.954502 15.953928 15.952454 15.955984 15.958686 15.957639 2.488802 2.546878 2.605193 2.198476 1.553631 1.614833 1.444583 1.688360 1.653819 1.632262 1.692180 1.578610 1.519360 1.593190 1.520428 1.392003 1.447951 1.547805 1.691160 1.495287 0.979988 1.463799 1.540105 1.123233 1.331720 1.636930 1.766440 1.184555 1.706728 1.966383 1.487439 1.784764 1.143040 1.536101 1.332791 1.618136 1.406628 1.196308 1.856064 1.065564 1.448011 1.298401 2.352122 1.686727 2.396269 2.389132 1.956897 1.622340 1.657268 1.911736 1.995285 1.819771 1.401071 1.124941 1.360887 1.415232 1.173311 1.246237 2.066879 1.298916 1.718809 1.112367 1.422077 1.593743 1.304621 1.484283 1.932284 0.885707 1.295596 1.554854 1.438226 1.444683 1.447499 1.493718 1.418137 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80.072570 105.844531 105.845419 105.840994 8.167342418778D+02 PT1595.400S 2018-03-22T15:18:22.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.172259 -0.159968 -0.190457 -0.468892 0.331517 0.361030 0.244977 -0.550467 -0.198315 -0.334806 -0.488998 -0.014464 0.232406 -0.369606 -0.369456 -0.696607 -0.233738 -0.225618 0.239065 0.239035 0.221924 0.221961 0.343304 0.328339 0.283912 0.289227 0.228570 0.210518 0.210510 0.243511 0.243847 0.00000 -10.02129 -9.99927 -9.98904 -9.94767 -9.94413 -9.93819 -9.93693 -9.93649 -9.93183 -9.92709 -9.92281 -9.90165 -9.89026 -0.98590 -0.97344 -0.95295 -0.88419 -0.81431 -0.76252 -0.73166 -0.71154 -0.70554 -0.66362 -0.63635 -0.60204 -0.59398 -0.55112 -0.54515 -0.53198 -0.50487 -0.47847 -0.46393 -0.44600 -0.44071 -0.43945 -0.41829 -0.41512 -0.40608 -0.39967 -0.38504 -0.38482 -0.37919 -0.36803 -0.36591 -0.36205 -0.34956 -0.34124 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1.14000 1.16938 1.20420 1.22800 1.24615 1.29012 1.34431 1.43471 1.45137 1.45714 1.64789 1.68045 1.72022 22.23358 22.41753 22.44836 22.53858 22.55070 22.55387 22.56295 22.61089 22.62355 22.65491 22.66736 22.68654 22.71770 22.76238 31.48560 41.51578 41.52926 41.55268 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 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 -18.78964 -18.76324 -18.76192 -14.06247 -10.02707 -10.02129 -9.99927 -9.98904 -9.94767 -9.94413 -9.93819 -9.93693 -9.93649 -9.93183 -9.92709 -9.92281 -9.90165 -9.89026 -0.98590 -0.97344 -0.95295 -0.88419 -0.81431 -0.76252 -0.73166 -0.71154 -0.70554 -0.66362 -0.63635 -0.60204 -0.59398 -0.55112 -0.54515 -0.53198 -0.50487 -0.47847 -0.46393 -0.44600 -0.44071 -0.43945 -0.41829 -0.41512 -0.40608 -0.39967 -0.38504 -0.38482 -0.37919 -0.36803 -0.36591 -0.36205 -0.34956 -0.34124 -0.33457 -0.32595 -0.32062 -0.30677 -0.30046 -0.29477 -0.26042 -0.25388 -0.24537 -0.22916 -0.22634 -0.21348 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 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 1.13254 0.85914 0.97478 0.87919 1.30397 1.08532 0.97114 0.41472 0.23945 0.36182 1.13257 0.85910 0.97959 0.87005 1.33604 1.07190 0.94182 0.43005 0.23083 0.34952 1.13253 0.85917 0.97568 0.86360 1.33365 1.04303 0.99827 0.44299 0.20541 0.37188 1.15915 0.83107 0.82537 0.75259 0.96802 1.01775 1.13712 0.08043 0.20029 0.46551 1.17431 0.81377 0.75125 0.47232 0.90164 0.92728 0.79243 -0.14424 -0.26661 0.23258 1.17440 0.81394 0.76639 0.34014 0.83002 0.95156 0.78525 -0.06732 -0.16618 0.21028 1.17437 0.81374 0.75476 0.48861 0.92668 0.90918 0.76582 -0.04776 -0.26527 0.21493 1.17426 0.81416 0.72346 0.66390 0.86587 0.89286 0.92287 0.08964 0.17340 0.21374 1.17456 0.81362 0.78531 0.41416 0.94243 0.85834 0.68597 0.21984 0.12245 0.18689 1.17428 0.81431 0.72479 0.60483 0.83435 0.88783 0.93737 0.03257 0.10543 0.21887 1.17435 0.81393 0.75126 0.59731 0.92959 0.93645 0.75725 0.14977 0.15518 0.21873 1.17455 0.81374 0.78625 0.36984 0.93168 0.86326 0.69846 0.12700 0.03387 0.19059 1.17460 0.81402 0.79276 0.27921 0.87967 0.86449 0.71619 0.07555 0.03015 0.16151 1.17439 0.81398 0.75680 0.55948 0.92156 0.95777 0.72709 0.04814 0.19076 0.21346 1.17439 0.81398 0.75617 0.56299 0.91492 0.96639 0.72792 0.05201 0.18512 0.21164 1.17425 0.81437 0.72392 0.68917 0.88780 0.89871 0.91642 0.17001 0.19490 0.21567 1.17442 0.81412 0.75694 0.53873 0.93146 0.92910 0.74124 0.06354 0.04321 0.23660 1.17444 0.81411 0.75902 0.54064 0.94979 0.91480 0.73008 0.14568 -0.04246 0.23441 0.50691 0.25640 0.50696 0.25665 0.51211 0.26539 0.51203 0.26492 0.47809 0.16787 0.49916 0.16664 0.51054 0.20257 0.50885 0.19764 0.51072 0.26311 0.51071 0.28198 0.51072 0.28200 0.51458 0.24299 0.51447 0.24304 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.222058 -0.201487 -0.226200 -0.437286 0.345285 0.361522 0.264948 -0.534158 -0.203562 -0.334635 -0.483840 0.010769 0.211836 -0.363428 -0.365523 -0.685219 -0.229375 -0.220513 0.236690 0.236384 0.222498 0.223050 0.354035 0.334200 0.286887 0.293514 0.226169 0.207305 0.207274 0.242426 0.242491 0.00000 -2.34620413e-01 1.74171797e+00 1.22463211e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5963 4.4270 0.3113 4.4778 -77.7865 -119.8977 -105.8175 1.2602 0.1528 -0.9992 23.3807 -18.7305 -4.6503 1.2602 0.1528 -0.9992 -106.8927 44.5817 5.4595 -20.5008 45.7806 4.3274 -1.5515 1.2662 4.9297 -1.0847 -6576.6646 -1378.4916 -132.6475 -50.1711 -17.7218 -117.5484 -48.3996 -19.3048 -36.6042 -1434.3320 -1306.3143 -225.5497 -9.7740 -14.0071 -1.0043 0 -820.6972992 5.83E-9 1.883E-5 17.3830118,-13.9256381,-3.4573737,0.9369521,0.1136113,-0.7428767 C01 [X(C14H13N1O3)] -0.2346204 1.741718 0.1224632 @ -0.000013847 0.000003963 -0.000016948 0.000008303 0.000033529 0.000027960 0.000011279 -0.000030137 -0.000000660 0.000057137 -0.000000197 0.000012230 -0.000020645 0.000005278 -0.000009321 -0.000016067 -0.000029331 -0.000000684 -0.000002819 0.000009282 0.000007616 -0.000030150 -0.000029938 0.000009386 0.000026555 0.000021750 0.000003001 0.000032770 0.000004908 -0.000000939 0.000031483 -0.000007918 0.000013070 -0.000035900 -0.000063147 0.000017849 -0.000014216 0.000061456 0.000000440 0.000028871 -0.000005371 -0.000010526 0.000031625 -0.000017316 0.000011542 -0.000023303 -0.000012380 -0.000008271 -0.000021130 0.000004734 -0.000006106 -0.000019095 0.000006263 0.000005329 -0.000000159 -0.000009872 -0.000024465 -0.000003070 0.000020457 -0.000013957 -0.000001080 0.000006720 0.000011533 -0.000007797 -0.000005217 0.000003990 -0.000014689 0.000005508 -0.000014829 -0.000005139 0.000009621 0.000017263 -0.000000921 0.000003416 -0.000019137 -0.000000908 -0.000004650 0.000020730 0.000012857 -0.000007253 -0.000004143 -0.000000035 0.000021027 0.000002138 -0.000001268 0.000006715 -0.000028447 -0.000003869 0.000003162 -0.000012709 -0.000004773 -0.000005064 0.000007066 230.15469999999988 AuxInfo=1/0/N:16,10,18,17,8,15,14,11,7,5,6,12,13,9,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:31O1O1O1NC3C3C3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4;s5;;s1s5s6;s8;s6;s2s7s11;s3s4s8;s5;s7;s10;s14;s15s17;s8;s8;s10;s10;s4;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000279558 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 230.15469999999988 0 1 AuxInfo=1/0/N:16,10,18,17,8,15,14,11,7,5,6,12,13,9,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:31O1O1O1NC3C3C3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4;s5;;s1s5s6;s8;s6;s2s7s11;s3s4s8;s5;s7;s10;s14;s15s17;s8;s8;s10;s10;s4;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14313.inp" -scrdir="/scratch/" chk=000279558-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 000279558 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000089 0.000027 0.097544 0.030680 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.747214e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1195.7780856658 206 484 206 64 64 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 31 31 31 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 0 230.15469999999988 AuxInfo=1/0/N:16,10,18,17,8,15,14,11,7,5,6,12,13,9,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:31O1O1O1NC3C3C3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4;s5;;s1s5s6;s8;s6;s2s7s11;s3s4s8;s5;s7;s10;s14;s15s17;s8;s8;s10;s10;s4;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.484235 0.000000 4.945147 4.907352 0.000000 2.645163 4.869398 2.338811 0.000000 2.426008 3.701512 5.472623 3.765398 0.000000 2.401791 3.640071 2.945904 1.395490 2.564106 0.000000 3.696911 2.418956 5.450974 4.292651 1.425187 2.907372 0.000000 4.671585 6.916848 2.471453 2.459922 6.211758 3.816646 6.722570 0.000000 1.276229 4.209543 4.410555 2.403439 1.480833 1.509830 2.518273 4.797915 0.000000 6.192737 7.741586 2.866366 3.822091 7.577805 5.074795 7.927090 1.541265 6.219153 0.000000 3.658002 2.388988 2.929913 2.484577 2.930843 1.381716 2.555324 4.595339 2.523676 5.583312 0.000000 4.207889 1.276446 4.348808 3.809971 2.544521 2.484494 1.504355 6.045356 2.933102 7.050510 1.468714 0.000000 4.030006 5.390473 1.261743 1.407751 5.059689 2.522529 5.366659 1.531486 3.776743 2.561930 3.097616 4.561484 0.000000 2.886428 4.880738 6.809554 4.910980 1.417476 3.866247 2.463022 7.282238 2.507551 8.723570 4.348231 3.843766 6.276588 0.000000 4.876047 2.861108 6.773997 5.704916 2.452562 4.319599 1.412534 8.133693 3.809053 9.320050 3.845467 2.524465 6.763509 2.833680 0.000000 7.090448 9.238111 4.397847 5.015324 8.764418 6.359451 9.258029 2.555746 7.337573 1.542678 7.017992 8.485724 3.929909 9.801488 10.665617 0.000000 4.294832 5.107767 7.902836 6.180053 2.447572 5.011464 2.835527 8.598234 3.800576 10.001673 5.206490 4.339873 7.501448 1.409754 2.453755 11.136638 0.000000 5.114569 4.272678 7.886492 6.511095 2.825499 5.192067 2.448014 8.970976 4.306328 10.266380 5.003333 3.823558 7.709201 2.448333 1.412304 11.526151 1.417457 0.000000 4.535808 7.312589 3.179298 2.709055 6.270739 4.053555 6.908280 1.110095 4.832008 2.186034 4.971539 6.369683 2.161579 7.236680 8.310464 2.791004 8.582292 9.054805 0.000000 4.523884 7.309173 3.183478 2.704232 6.258949 4.047630 6.898494 1.110113 4.821599 2.186049 4.968393 6.364218 2.162094 7.222045 8.299258 2.794708 8.566903 9.040944 1.773114 0.000000 6.556963 7.594792 2.785392 4.098831 7.747577 5.227276 7.977615 2.170923 6.460487 1.105460 5.568339 7.004691 2.786972 8.947352 9.340411 2.187637 10.176070 10.350336 3.093564 2.536496 0.000000 6.564053 7.592083 2.774115 4.099348 7.753949 5.228203 7.981778 2.170824 6.465712 1.105484 5.565989 7.004415 2.782792 8.956679 9.345885 2.187752 10.186092 10.358611 2.539528 3.093489 1.764367 0.000000 2.103436 5.666171 3.246995 1.032071 3.870949 2.031323 4.699929 2.569328 2.392851 4.090048 3.334248 4.511189 2.110586 4.784746 6.082818 5.029079 6.146387 6.694784 2.554413 2.545602 4.503054 4.507032 0.000000 4.554931 2.633802 2.274079 2.788213 4.022078 2.157574 3.535260 4.397526 3.522991 5.114052 1.091732 2.200254 2.871350 5.439544 4.717390 6.622784 6.266274 5.965119 4.902989 4.903824 4.991870 4.984919 3.783746 0.000000 2.554373 5.832599 7.105625 4.989161 2.166498 4.195844 3.445272 7.201633 2.697052 8.704262 4.958686 4.709444 6.395117 1.094587 3.928017 9.644027 2.189945 3.450339 7.059487 7.043749 9.004874 9.015563 4.635582 6.038246 0.000000 5.821835 2.511053 7.044626 6.310611 3.433896 4.917111 2.157071 8.667110 4.673470 9.738040 4.157333 2.699234 7.221072 3.927961 1.094539 11.150879 3.456213 2.194802 8.911483 8.901711 9.686029 9.689910 6.817988 4.843109 5.022101 0.000000 8.137801 9.894715 4.989481 5.947265 9.712376 7.245715 10.115279 3.517675 8.313742 2.194844 7.774812 9.240558 4.748860 10.799599 11.511612 1.104694 12.112878 12.435739 3.806602 3.809928 2.530713 2.529914 6.055433 7.261037 10.686740 11.931028 0.000000 7.049473 9.578649 4.867365 5.189375 8.851869 6.550672 9.437708 2.828565 7.407033 2.202040 7.313256 8.762508 4.258099 9.812562 10.843811 1.106602 11.168060 11.634516 3.157185 2.612642 2.558290 3.114560 5.070108 7.009233 9.583146 11.383368 1.785012 0.000000 7.054147 9.575559 4.860187 5.188205 8.855843 6.549951 9.439852 2.826936 7.409893 2.201604 7.310314 8.761138 4.254127 9.819342 10.847188 1.106545 11.175542 11.640396 2.606862 3.160897 3.114171 2.558799 5.071772 7.003389 9.591333 11.385482 1.785057 1.787114 0.000000 4.963717 6.180103 8.912946 7.083397 3.440612 5.990157 3.930415 9.455039 4.680501 10.898266 6.274730 5.434752 8.439941 2.175001 3.444394 11.967210 1.094900 2.181626 9.383328 9.366508 11.105554 11.117201 6.942198 7.343085 2.528695 4.363305 12.971724 11.953800 11.962903 0.000000 6.189237 4.932668 8.888497 7.591493 3.920730 6.257662 3.439165 10.050772 5.401556 11.326997 5.975976 4.699144 8.766361 3.439160 2.176145 12.604633 2.180519 1.095232 10.140348 10.125993 11.388455 11.397216 7.789742 6.885776 4.357150 2.533237 13.503143 12.718471 12.724869 2.510064 0.000000 C14H13NO3 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 0 230.15469999999988 AuxInfo=1/0/N:16,10,18,17,8,15,14,11,7,5,6,12,13,9,4,2,3,1/CRV:3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1,18.1/rA:31O1O1O1NC3C3C3CC3CC3C3C3C3C3CC3C3HHHHHHHHHHHHH/rB:;;;;s4;s5;;s1s5s6;s8;s6;s2s7s11;s3s4s8;s5;s7;s10;s14;s15s17;s8;s8;s10;s10;s4;s11;s14;s15;s16;s16;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0763230 0.1858361 0.1589505 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= 9045 NPrTT= 46777 LenC2= 7708 LenP2D= 25153. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 206 RedAO= T EigKep= 1.95D-04 NBF= 206 NBsUse= 206 1.00D-06 EigRej= -1.00D+00 NBFU= 206 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= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -820.297111178646 -820.285163769776 0.011947408870 -818.469863246146 1.815300523631 -820.395268845541 -1.925405599395 -820.486721347620 -0.091452502079 -820.597708648176 -0.110987300556 -820.627445555994 -0.029736907817 -820.695523690099 -0.068078134105 -820.696517713208 -0.000994023109 -820.697281060032 -0.000763346824 -820.697317472422 -0.000036412390 -820.697320572440 -0.000003100018 -820.697325555545 -0.000004983104 -820.697258838995 0.000066716550 -820.697322781389 -0.000063942394 -820.697329181912 -0.000006400523 -820.697329185612 -0.000000003699 -820.697329214838 -0.000000029226 -820.697329215971 -0.000000001133 -820.697329216133 -0.000000000162 -820.697329216195 -0.000000000062 -820.697329216203 -0.000000000008 -820.697329216 22 8.167340418949e+02 -4.305421662120e+03 1.472212205343e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=231886681. IVT= 148732 IEndB= 148732 NGot= 939524096 MDV= 712072184 LenX= 712072184 LenY= 712029307 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= 21321 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523576 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=231747279. 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= 21321 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 9.47D-15 1.04D-09 XBig12= 8.05D+02 1.34D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.47D-15 1.04D-09 XBig12= 2.90D+02 2.94D+00. 93 vectors produced by pass 2 Test12= 9.47D-15 1.04D-09 XBig12= 1.20D+00 1.12D-01. 93 vectors produced by pass 3 Test12= 9.47D-15 1.04D-09 XBig12= 5.50D-04 2.68D-03. 73 vectors produced by pass 4 Test12= 9.47D-15 1.04D-09 XBig12= 1.38D-07 4.11D-05. 16 vectors produced by pass 5 Test12= 9.47D-15 1.04D-09 XBig12= 1.88D-11 5.10D-07. 2 vectors produced by pass 6 Test12= 9.47D-15 1.04D-09 XBig12= 3.24D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 9.78D-15 Solved reduced A of dimension 463 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.076 9.563 186.166 0.353 0.060 78.209 468.138 89.965 555.066 1.066 0.443 123.167 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1813.100S 2018-03-22T15:26:11.000+01:00 -18.78965 -18.76325 -18.76193 -14.06247 -10.02708 -10.02130 -9.99928 -9.98905 -9.94767 -9.94414 -9.93819 -9.93694 -9.93649 -9.93184 -9.92710 -9.92281 -9.90165 -9.89027 -0.98590 -0.97344 -0.95295 -0.88419 -0.81431 -0.76252 -0.73166 -0.71155 -0.70554 -0.66363 -0.63635 -0.60204 -0.59398 -0.55112 -0.54516 -0.53198 -0.50487 -0.47847 -0.46394 -0.44600 -0.44071 -0.43945 -0.41830 -0.41512 -0.40608 -0.39967 -0.38504 -0.38483 -0.37920 -0.36803 -0.36591 -0.36206 -0.34957 -0.34124 -0.33457 -0.32595 -0.32062 -0.30677 -0.30046 -0.29477 -0.26042 -0.25389 -0.24538 -0.22916 -0.22634 -0.21349 -0.15501 -0.08842 -0.07106 -0.03724 -0.01341 0.03300 0.05250 0.07573 0.08925 0.09745 0.11279 0.11544 0.11651 0.12437 0.13275 0.13485 0.14021 0.15064 0.15090 0.16042 0.16980 0.17154 0.17967 0.18414 0.19057 0.19840 0.20806 0.21751 0.21945 0.22399 0.23169 0.24654 0.25385 0.25618 0.26055 0.26406 0.27276 0.28205 0.28681 0.28686 0.29898 0.30131 0.30630 0.31424 0.31522 0.32761 0.33403 0.33481 0.34426 0.35230 0.35533 0.36216 0.36759 0.37288 0.37479 0.39154 0.39809 0.39842 0.40657 0.41050 0.43073 0.43363 0.46241 0.46789 0.47081 0.47742 0.48608 0.49237 0.49689 0.51676 0.53810 0.54350 0.55375 0.55876 0.57827 0.60031 0.60847 0.62428 0.64706 0.66491 0.68709 0.69095 0.71939 0.74962 0.75725 0.77821 0.79057 0.79175 0.81688 0.83599 0.84697 0.85949 0.89081 0.90067 0.90724 0.93119 0.94688 0.95292 0.97418 0.98285 0.99088 1.01812 1.03253 1.05359 1.07080 1.08421 1.08965 1.09211 1.11155 1.11729 1.13545 1.14001 1.16937 1.20419 1.22800 1.24615 1.29009 1.34429 1.43472 1.45136 1.45714 1.64789 1.68045 1.72023 22.23358 22.41753 22.44835 22.53857 22.55070 22.55387 22.56295 22.61088 22.62355 22.65491 22.66735 22.68653 22.71769 22.76237 31.48560 41.51578 41.52925 41.55268 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 O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.222054 -0.201474 -0.226172 -0.437255 0.345285 0.361362 0.265008 -0.534148 -0.203580 -0.334676 -0.483739 0.010789 0.211780 -0.363502 -0.365554 -0.685213 -0.229362 -0.220494 0.236697 0.236384 0.222510 0.223056 0.354035 0.334204 0.286920 0.293529 0.226169 0.207306 0.207276 0.242421 0.242490 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 O O O N C C C C C C C C C C C C C C -0.222054 -0.201474 -0.226172 -0.083220 0.345285 0.361362 0.265008 -0.061066 -0.203580 0.110890 -0.149535 0.010789 0.211780 -0.076582 -0.072025 -0.044462 0.013059 0.021996 0.00000 2.10660553e-01 -1.74904336e+00 7.30947266e-03 2.75075724e+02 9.56255451e+00 1.86166271e+02 3.53219564e-01 5.99425613e-02 7.82092354e+01 -5.6842 0.0002 0.0008 0.0008 5.4836 8.5627 21.3758 39.3092 56.5814 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.2442 39.2795 56.5127 67.9706 98.0500 116.9167 129.3204 176.0251 181.8014 216.8587 222.9455 227.7605 262.5900 314.7241 352.3254 373.2667 398.2055 441.3906 452.3264 453.2965 497.8866 544.7113 565.7662 622.2390 655.5228 672.9017 700.1485 731.3327 732.8155 740.9237 795.9426 805.2137 814.9380 841.0300 873.4599 902.7765 920.9311 926.9249 944.9693 985.6529 996.2524 1015.3436 1030.4397 1053.7972 1073.7992 1095.4994 1102.9170 1118.8627 1159.0450 1173.1494 1213.0057 1221.5031 1234.5763 1265.1475 1287.5984 1289.3473 1313.8003 1326.0499 1359.3711 1395.3856 1400.1298 1439.5696 1443.1244 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