Gaussian 09 GINC-KIMIK2024 CBGUSER 000255488 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 220.1366999999999 0 1 AuxInfo=1/0/N:17,16,15,14,5,7,8,12,6,9,13,11,10,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:31OOOO1CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s4s6;s2s9;s9;s3s12;s11;s13s14;s2;s3;s5;s5;s7;s7;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10737.inp" -scrdir="/scratch/" chk=000255488.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 000255488 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 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 12 12 13 14 14 15 16 16 16 17 17 17 7 10 11 16 13 17 10 6 7 18 19 8 10 20 21 9 22 11 12 14 13 23 15 15 24 25 26 27 28 29 30 31 1.4594 1.3987 1.3847 1.4468 1.3811 1.4464 1.2017 1.5071 1.5375 1.1069 1.1067 1.3391 1.4903 1.1013 1.1015 1.465 1.1053 1.43 1.3891 1.3917 1.4154 1.0956 1.394 1.4036 1.086 1.0856 1.0936 1.0977 1.094 1.0985 1.0932 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 11 13 6 6 6 7 7 18 5 5 8 1 1 1 5 5 20 6 6 9 8 8 11 1 1 4 2 2 9 9 9 13 3 3 12 11 11 15 13 13 14 2 2 2 26 26 27 3 3 3 29 29 30 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 17 7 18 19 18 19 19 8 10 10 5 20 21 20 21 21 9 22 22 11 12 12 4 6 6 9 14 14 13 23 23 12 15 15 15 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 111.051 117.6243 117.5398 105.0483 111.1215 111.4141 111.5499 111.4834 106.3316 123.6879 107.4805 128.8107 106.9912 105.1536 105.3363 113.9898 113.8418 110.6829 128.8733 118.4801 112.6256 118.0164 123.9325 118.0174 117.3006 109.3127 133.3833 112.7104 125.2496 122.0397 119.6508 121.7207 118.6196 112.1292 125.9163 121.9492 119.4439 121.4767 119.0794 118.8909 121.7076 119.4015 110.455 101.7327 110.3094 111.0316 111.9885 110.8778 101.5884 110.4127 110.5099 110.9718 110.789 112.1012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 7 7 16 16 11 11 11 17 17 13 13 13 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 10 10 5 5 8 8 6 6 22 22 8 8 12 12 8 8 11 11 2 2 9 9 9 9 23 23 3 3 12 12 11 11 24 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 10 10 11 11 16 16 16 13 13 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 15 5 20 21 4 6 9 14 26 27 28 12 15 29 30 31 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 9 22 9 22 1 4 1 4 11 12 11 12 2 14 2 14 13 23 13 23 15 24 15 24 3 15 3 15 14 25 14 25 13 25 13 25 -1.3315 -122.8787 120.1396 178.5315 -0.8815 179.0816 -1.1189 -61.708 -179.6561 62.6354 175.129 -5.6949 -177.6842 64.5312 -60.0683 175.0349 -3.432 -64.1942 117.3388 54.1846 -124.2824 2.9298 118.7256 -113.0078 -117.5583 -1.7626 126.504 123.7345 -120.4697 7.7969 -178.8075 -0.6128 -0.6841 177.5106 2.7788 -176.5034 -175.5841 5.1336 146.3248 -35.8329 -31.956 145.8862 -1.5345 178.6586 -179.5066 0.6865 -177.7184 3.3767 0.1238 -178.7811 179.3384 -0.5668 -0.8797 179.2151 178.4649 -0.7487 -2.5962 178.1902 -178.5409 1.4689 0.5596 -179.4306 0.2489 -179.7607 -179.8436 0.1468 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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= 8515 NPrTT= 43764 LenC2= 7607 LenP2D= 25033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 4.40D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00176 0.00454 0.00752 0.01071 0.01089 0.01540 0.01629 0.01739 0.01900 0.01938 0.01973 0.02001 0.02050 0.02101 0.02109 0.02127 0.02148 0.02214 0.03139 0.03664 0.04426 0.05160 0.05523 0.06001 0.08092 0.09162 0.09896 0.09965 0.10594 0.10599 0.11276 0.11790 0.15553 0.15988 0.16000 0.16000 0.16001 0.16004 0.16022 0.16063 0.16100 0.16538 0.21785 0.22395 0.23245 0.23580 0.24290 0.24627 0.24889 0.25010 0.25413 0.25788 0.27147 0.27606 0.29406 0.30386 0.31747 0.32891 0.32963 0.33184 0.33501 0.33545 0.33852 0.33938 0.34302 0.34363 0.34395 0.34427 0.34642 0.35354 0.35430 0.35605 0.36440 0.38735 0.39229 0.40379 0.40960 0.42364 0.43901 0.45829 0.46285 0.48240 0.49328 0.50066 0.54482 0.91060 1.00067 RFO step: Lambda=-6.64881406D-08. 1 2 0.00061569 0.00000053 0.00000058 0.00000054 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 2.81831 2.69359 2.66231 2.76379 2.65659 2.76311 2.36075 2.88721 2.92080 2.09255 2.08406 2.60180 2.82013 2.07974 2.08814 2.77165 2.07659 2.73143 2.68161 2.66012 2.67111 2.06717 2.67255 2.67302 2.06639 2.06738 2.09285 2.07876 2.09279 2.07838 2.09463 2.09459 1.91429 2.05693 2.04860 1.80187 1.92372 1.97204 1.92470 1.95901 1.88233 2.13013 1.87170 2.28135 1.83571 1.86797 1.87824 1.99564 1.96043 1.91798 2.34845 1.98700 1.94766 2.03994 2.18782 2.05540 2.08495 1.89510 2.30296 2.02732 2.14933 2.10653 2.11478 2.09128 2.07710 2.00929 2.17253 2.10136 2.10314 2.10788 2.07216 2.08515 2.11953 2.07851 1.94285 1.83538 1.94246 1.91440 1.91327 1.91403 1.83457 1.94606 1.94584 1.91243 1.91242 1.91100 -0.35141 -2.48050 1.74193 -3.03682 0.12191 3.13432 -0.01006 -1.06384 -3.13574 1.07620 -3.14011 -0.00038 -3.14121 1.07124 -1.07060 2.78101 -0.36328 -1.44653 1.69236 0.66074 -2.48356 0.42807 2.47207 -1.60991 -1.62689 0.41711 2.61832 2.55712 -1.68206 0.51914 3.13264 -0.02363 -0.00555 3.12137 0.16188 -2.95964 -2.98273 0.17893 3.06571 -0.08456 -0.06145 3.07146 -0.00901 3.13530 3.14059 0.00171 -3.13471 -0.00059 -0.00187 3.13225 -3.13859 0.00191 0.00009 3.14059 3.14005 0.00024 0.00587 -3.13394 -3.13802 0.00103 0.00161 3.14066 -0.00176 -3.14087 3.14090 0.00179 0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00006 0.00000 -0.00001 0.00000 0.00000 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-0.00006 -0.00006 -0.00006 0.00057 0.00060 0.00063 0.00067 0.00058 0.00062 -0.00071 -0.00068 -0.00074 -0.00078 -0.00075 -0.00081 -0.00069 -0.00067 -0.00072 -0.00002 0.00008 -0.00007 0.00003 -0.00029 -0.00036 -0.00025 -0.00032 0.00022 0.00025 0.00012 0.00015 0.00012 -0.00002 0.00009 -0.00005 -0.00003 0.00003 0.00001 0.00006 -0.00009 -0.00008 0.00006 0.00007 0.00005 0.00003 0.00000 -0.00002 -0.00005 -0.00004 -0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00004 -0.00008 0.00006 0.00002 0.00003 -0.00001 0.00007 -0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00013 0.00001 0.00000 0.00006 0.00000 -0.00005 -0.00009 0.00007 -0.00003 -0.00001 0.00005 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00003 -0.00001 0.00003 0.00002 -0.00001 0.00009 -0.00002 0.00003 0.00002 -0.00007 -0.00006 0.00004 0.00004 0.00003 -0.00004 0.00001 0.00007 -0.00006 -0.00003 0.00004 0.00000 -0.00002 0.00002 -0.00004 0.00002 -0.00011 0.00003 0.00007 0.00006 0.00004 -0.00010 -0.00005 0.00013 -0.00008 0.00002 0.00007 -0.00009 0.00000 0.00006 -0.00006 0.00002 0.00003 -0.00005 0.00002 0.00002 -0.00004 0.00004 0.00003 0.00000 0.00002 -0.00006 -0.00004 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00005 0.00029 0.00024 0.00031 -0.00037 -0.00027 -0.00138 -0.00162 0.00127 0.00119 0.00122 -0.00042 -0.00049 0.00034 0.00033 0.00038 -0.00021 0.00006 -0.00026 0.00001 -0.00024 0.00003 -0.00019 -0.00020 -0.00020 -0.00020 -0.00021 -0.00021 -0.00023 -0.00024 -0.00024 0.00015 -0.00003 -0.00019 -0.00037 0.00012 0.00025 0.00042 0.00055 -0.00029 -0.00062 -0.00011 -0.00044 -0.00045 -0.00021 -0.00015 0.00008 0.00032 0.00033 0.00000 0.00000 0.00015 0.00008 -0.00010 -0.00017 -0.00013 -0.00006 -0.00013 -0.00007 0.00012 0.00010 0.00004 0.00003 0.00004 0.00005 0.00011 0.00012 0.00003 -0.00010 0.00007 0.00002 0.00000 -0.00003 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00001 -0.00001 0.00001 0.00001 -0.00006 -0.00006 0.00007 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 0.00001 0.00010 0.00021 -0.00007 0.00014 0.00003 -0.00009 -0.00006 -0.00002 0.00000 -0.00002 0.00004 -0.00002 0.00012 -0.00004 -0.00003 -0.00003 0.00001 -0.00003 0.00004 -0.00004 0.00000 -0.00012 0.00005 0.00007 0.00003 0.00005 -0.00008 -0.00012 0.00019 -0.00007 0.00000 0.00005 -0.00005 0.00001 0.00001 -0.00003 0.00002 0.00004 -0.00006 0.00001 0.00000 -0.00001 0.00004 0.00002 0.00000 0.00001 -0.00003 -0.00004 -0.00001 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00084 0.00083 0.00090 -0.00048 -0.00043 -0.00131 -0.00140 0.00106 0.00101 0.00105 -0.00041 -0.00046 0.00028 0.00027 0.00031 0.00035 0.00066 0.00038 0.00068 0.00034 0.00064 -0.00089 -0.00088 -0.00093 -0.00098 -0.00096 -0.00102 -0.00092 -0.00091 -0.00096 0.00013 0.00004 -0.00026 -0.00034 -0.00017 -0.00011 0.00017 0.00023 -0.00007 -0.00036 0.00001 -0.00028 -0.00033 -0.00024 -0.00007 0.00003 0.00030 0.00035 0.00001 0.00006 0.00006 0.00000 -0.00004 -0.00010 -0.00008 -0.00003 -0.00013 -0.00008 0.00007 0.00006 0.00002 0.00001 0.00002 0.00003 0.00008 0.00009 2.81833 2.69349 2.66238 2.76381 2.65660 2.76309 2.36080 2.88721 2.92080 2.09255 2.08406 2.60179 2.82019 2.07975 2.08813 2.77166 2.07660 2.73137 2.68155 2.66019 2.67109 2.06717 2.67257 2.67300 2.06636 2.06738 2.09286 2.07876 2.09280 2.07837 2.09465 2.09460 1.91439 2.05714 2.04853 1.80201 1.92375 1.97195 1.92464 1.95899 1.88233 2.13011 1.87174 2.28133 1.83583 1.86794 1.87821 1.99561 1.96045 1.91795 2.34849 1.98696 1.94766 2.03982 2.18787 2.05547 2.08498 1.89516 2.30288 2.02720 2.14952 2.10646 2.11479 2.09133 2.07705 2.00930 2.17255 2.10133 2.10316 2.10792 2.07210 2.08516 2.11953 2.07850 1.94289 1.83540 1.94246 1.91441 1.91324 1.91399 1.83456 1.94606 1.94585 1.91244 1.91245 1.91097 -0.35057 -2.47967 1.74283 -3.03730 0.12149 3.13301 -0.01147 -1.06278 -3.13472 1.07725 -3.14052 -0.00085 -3.14093 1.07152 -1.07028 2.78137 -0.36262 -1.44616 1.69304 0.66108 -2.48291 0.42718 2.47119 -1.61084 -1.62786 0.41615 2.61730 2.55620 -1.68297 0.51818 3.13276 -0.02358 -0.00581 3.12103 0.16172 -2.95975 -2.98256 0.17916 3.06564 -0.08493 -0.06144 3.07118 -0.00934 3.13506 3.14052 0.00173 -3.13441 -0.00024 -0.00186 3.13231 -3.13853 0.00191 0.00005 3.14049 3.13997 0.00021 0.00574 -3.13402 -3.13795 0.00108 0.00163 3.14066 -0.00175 -3.14085 3.14098 0.00188 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000015 0.002404 0.000616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.214621e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 3 4 5 5 5 5 6 6 7 7 8 8 9 9 11 12 12 13 14 14 15 16 16 16 17 17 17 7 10 11 16 13 17 10 6 7 18 19 8 10 20 21 9 22 11 12 14 13 23 15 15 24 25 26 27 28 29 30 31 1.4914 1.4254 1.4088 1.4625 1.4058 1.4622 1.2493 1.5278 1.5456 1.1073 1.1028 1.3768 1.4923 1.1005 1.105 1.4667 1.0989 1.4454 1.419 1.4077 1.4135 1.0939 1.4143 1.4145 1.0935 1.094 1.1075 1.1 1.1075 1.0998 1.1084 1.1084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 11 13 6 6 6 7 7 18 5 5 8 1 1 1 5 5 20 6 6 9 8 8 11 1 1 4 2 2 9 9 9 13 3 3 12 11 11 15 13 13 14 2 2 2 26 26 27 3 3 3 29 29 30 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 10 16 17 7 18 19 18 19 19 8 10 10 5 20 21 20 21 21 9 22 22 11 12 12 4 6 6 9 14 14 13 23 23 12 15 15 15 24 24 14 25 25 26 27 28 27 28 28 29 30 31 30 31 31 109.6806 117.8536 117.3759 103.2396 110.2211 112.9896 110.277 112.243 107.8496 122.0477 107.2404 130.7116 105.1786 107.027 107.6154 114.3417 112.3245 109.8921 134.5563 113.8466 111.5928 116.8797 125.3529 117.7656 119.4591 108.5815 131.9501 116.1569 123.1474 120.6955 121.1682 119.8215 119.0089 115.1239 124.477 120.399 120.5012 120.7725 118.7262 119.4702 121.44 119.0897 111.317 105.1598 111.2949 109.687 109.6222 109.6657 105.1133 111.5011 111.4883 109.574 109.5736 109.4923 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 7 7 16 16 11 11 11 17 17 13 13 13 7 7 18 18 19 19 6 6 6 18 18 18 19 19 19 5 5 10 10 5 5 8 8 6 6 22 22 8 8 12 12 8 8 11 11 2 2 9 9 9 9 23 23 3 3 12 12 11 11 24 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 7 7 7 10 10 11 11 16 16 16 13 13 17 17 17 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 15 15 15 15 15 15 15 5 20 21 4 6 9 14 26 27 28 12 15 29 30 31 8 10 8 10 8 10 1 20 21 1 20 21 1 20 21 9 22 9 22 1 4 1 4 11 12 11 12 2 14 2 14 13 23 13 23 15 24 15 24 3 15 3 15 14 25 14 25 13 25 13 -20.1344 -142.1221 99.8051 -173.997 6.9851 179.583 -0.5766 -60.9538 -179.6645 61.6617 -179.9148 -0.022 -179.9779 61.3778 -61.3406 159.3404 -20.8146 -82.8801 96.9649 37.8577 -142.2973 24.5266 141.6392 -92.2411 -93.2137 23.8989 150.0186 146.5122 -96.3752 29.7445 179.4869 -1.3537 -0.3179 178.8416 9.2753 -169.5749 -170.898 10.2518 175.6524 -4.8451 -3.5208 175.9817 -0.5162 179.6392 179.9423 0.0978 -179.6056 -0.034 -0.1071 179.4645 -179.8281 0.1092 0.0053 179.9426 179.9114 0.0138 0.3363 -179.5613 -179.7954 0.0588 0.0921 179.9463 -0.1011 -179.9587 179.9603 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 220.1366999999999 AuxInfo=1/0/N:17,16,15,14,5,7,8,12,6,9,13,11,10,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:31OOOO1CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s4s6;s2s9;s9;s3s12;s11;s13s14;s2;s3;s5;s5;s7;s7;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.071408 0.000000 6.324636 5.509365 0.000000 2.223076 5.281409 4.205004 0.000000 2.409395 4.760528 6.817277 3.605462 0.000000 2.357148 3.867991 5.348003 2.474909 1.507103 0.000000 1.459413 6.055991 7.319496 3.467564 1.537493 2.416293 0.000000 3.657016 2.653062 4.838345 3.160709 2.510636 1.339082 3.709402 0.000000 4.531243 2.343398 3.614039 3.264931 3.912691 2.530184 4.931147 1.465015 0.000000 1.398689 4.944414 5.038656 1.201651 2.416971 1.490315 2.356408 2.552593 3.192677 0.000000 5.785944 1.384748 4.135533 4.541086 4.933111 3.706012 6.075438 2.481811 1.430023 4.487623 0.000000 4.636613 3.621898 2.320192 2.860399 4.634966 3.155739 5.364863 2.519536 1.389145 3.248828 2.416811 0.000000 5.927630 4.140960 1.381085 3.943939 6.031141 4.544089 6.744563 3.798644 2.424517 4.547454 2.761269 1.415351 0.000000 6.852648 2.465520 3.717165 5.286230 6.254864 4.938043 7.310175 3.778171 2.468470 5.494265 1.391691 2.821284 2.409179 0.000000 6.919118 3.719769 2.471713 5.042170 6.730731 5.286659 7.607433 4.302904 2.840391 5.524457 2.414015 2.456539 1.394009 1.403630 0.000000 7.456283 1.446835 6.427708 6.640801 6.086133 5.289541 7.395735 4.095618 3.683090 6.351190 2.422559 4.834931 5.051722 2.862596 4.264856 0.000000 7.687867 6.435440 1.446429 5.514257 8.226898 6.742118 8.725394 6.161202 4.835129 6.414828 5.056081 3.658790 2.418022 4.275206 2.874189 7.129528 0.000000 3.155481 5.112459 7.133608 4.288801 1.106911 2.167693 2.199857 2.884735 4.291420 3.158250 5.308900 4.985476 6.381391 6.630617 7.098978 6.415371 8.560405 0.000000 3.196607 4.533210 7.460882 4.361925 1.106678 2.171175 2.198844 2.828896 4.241215 3.208739 4.995922 5.195756 6.530770 6.364020 7.039391 5.716631 8.824020 1.771699 0.000000 2.045238 6.912642 7.841710 4.082001 2.225656 3.191573 1.101284 4.452542 5.676715 3.066196 6.893163 5.994339 7.384006 8.118132 8.339390 8.273630 9.267080 2.392147 2.972933 0.000000 2.047799 6.448626 8.069537 4.081486 2.224015 3.148890 1.101485 4.372876 5.580810 3.049826 6.596906 6.105902 7.443684 7.836959 8.218407 7.698309 9.436169 3.002973 2.392145 1.811900 0.000000 4.441026 2.308309 5.659553 4.243438 2.716852 2.103922 4.161087 1.105326 2.148010 3.519675 2.648146 3.379698 4.524379 4.013619 4.793966 3.636361 6.923162 2.851081 2.732711 4.852090 4.756768 0.000000 4.015720 4.516178 2.481325 2.194892 4.399965 2.988356 4.887798 2.798112 2.174999 2.716562 3.430506 1.095639 2.165457 3.915796 3.430589 5.815838 3.923318 4.716055 5.151705 5.387819 5.710965 3.777351 0.000000 7.811399 2.765543 4.612376 6.307410 7.086064 5.849301 8.198497 4.648202 3.457855 6.480537 2.166692 3.907255 3.390142 1.086005 2.152050 2.575165 4.934575 7.459107 7.071363 9.040861 8.659709 4.712992 5.001558 0.000000 7.911826 4.611549 2.781702 5.944834 7.812180 6.359980 8.658330 5.388190 3.925998 6.523775 3.394681 3.446284 2.170858 2.155203 1.085618 4.917768 2.601757 8.178592 8.115996 9.385493 9.258064 5.853141 4.329127 2.464415 0.000000 8.141272 2.096500 6.432404 7.206076 6.731463 5.890637 8.098692 4.603981 4.041772 6.971668 2.733103 5.056593 5.099424 2.854414 4.191021 1.093636 7.026918 6.925511 6.455088 8.906035 8.502566 4.104360 6.073092 2.393543 4.718825 0.000000 7.629736 1.986024 7.373827 7.121313 6.019172 5.479903 7.369005 4.391169 4.325812 6.665171 3.262469 5.600654 5.993356 3.917744 5.310967 1.097740 8.156609 6.313054 5.477583 8.238502 7.581115 3.729595 6.500345 3.671457 6.004724 1.806314 0.000000 7.737338 2.094991 6.462263 6.781644 6.625164 5.738493 7.808436 4.630190 4.053039 6.620462 2.737673 5.072983 5.117446 2.851341 4.199700 1.094015 7.029032 7.095435 6.243487 8.756771 8.025653 4.369365 6.085208 2.369663 4.724532 1.813522 1.804959 0.000000 7.917999 7.377379 1.984263 5.754938 8.689357 7.239872 9.043318 6.813440 5.591398 6.740943 5.992645 4.298287 3.256887 5.318613 3.928707 8.154237 1.098531 8.998357 9.380068 9.495031 9.783443 7.641522 4.301417 6.020400 3.698825 8.068803 9.159842 8.077028 0.000000 8.391912 6.478726 2.095306 6.284208 8.676080 7.210193 9.320893 6.472327 5.104472 7.074480 5.137508 4.060261 2.748248 4.215831 2.862139 7.037934 1.093218 8.915139 9.239509 9.847907 10.072391 7.100124 4.462441 4.740118 2.377318 6.769489 8.088231 6.997836 1.805975 0.000000 7.881698 6.444224 2.096831 5.675268 8.490148 6.985371 8.955296 6.406421 5.041387 6.614898 5.102688 3.992746 2.718264 4.210582 2.873367 7.030490 1.093646 8.943241 8.998550 9.592539 9.562318 7.182420 4.369701 4.753139 2.444179 7.012027 8.073404 6.764093 1.804343 1.814071 0.000000 0.6089455 0.3163229 0.2155511 -9.95673 -9.95430 -9.95125 -9.95014 -9.94034 -9.92219 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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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13241 0.85923 0.95709 0.87816 0.99336 1.20507 1.22337 0.14581 0.40405 0.42022 1.13227 0.85940 0.94108 0.89294 1.17694 0.96792 1.30830 0.38247 0.13665 0.47719 1.13229 0.85937 0.94444 0.89343 1.03633 1.11550 1.29659 0.19079 0.32703 0.45928 1.13244 0.85921 0.97374 0.83936 1.17187 1.16618 1.07705 0.28261 0.35369 0.33362 1.17420 0.81421 0.72245 0.66180 0.86986 0.90855 0.92476 0.09861 0.17307 0.21267 1.17431 0.81401 0.74951 0.40555 0.90897 0.87809 0.83208 -0.08662 0.03409 0.13533 1.17438 0.81418 0.74830 0.60907 0.82903 0.87241 0.89967 0.07820 0.12483 0.16432 1.17437 0.81387 0.75294 0.56922 0.91756 0.90013 0.79957 0.02238 0.13767 0.20617 1.17427 0.81384 0.75171 0.42094 0.90503 0.92049 0.81348 -0.08232 -0.21203 0.20720 1.17453 0.81379 0.80379 0.21923 0.81638 0.86359 0.81325 0.04437 0.16940 0.14971 1.17438 0.81383 0.77028 0.33422 0.89466 0.82626 0.83859 0.04310 -0.05579 0.19754 1.17433 0.81388 0.75290 0.57840 0.90539 0.96384 0.76158 0.12141 0.16800 0.21475 1.17439 0.81397 0.77425 0.29850 0.91094 0.81899 0.83208 -0.10013 -0.02784 0.20384 1.17425 0.81407 0.74197 0.53065 0.90513 0.93928 0.81845 0.04699 0.12187 0.27577 1.17427 0.81407 0.74409 0.53720 0.93619 0.90774 0.81197 0.15887 0.02411 0.27326 1.17432 0.81427 0.75140 0.67969 0.95428 0.72432 0.97299 0.20105 0.07997 0.18465 1.17432 0.81428 0.75131 0.67899 0.71929 0.98254 0.95194 0.06470 0.22968 0.17306 0.51043 0.24408 0.51034 0.24218 0.51675 0.25467 0.51665 0.25463 0.50871 0.24610 0.50391 0.19825 0.51891 0.23923 0.51876 0.23627 0.51692 0.26091 0.51466 0.24436 0.51670 0.25850 0.51390 0.24058 0.51809 0.26623 0.51699 0.26128 0.6965 -5.2980 -2.1105 5.7453 -69.2414 -96.1274 -101.8521 2.0534 9.0613 -4.9382 19.8322 -7.0538 -12.7785 2.0534 9.0613 -4.9382 9.8114 -93.6870 29.6451 35.2097 10.9745 5.9850 -4.6972 -5.8948 -7.3239 16.5168 -3300.1279 -1950.7880 -269.4793 312.8968 23.7886 277.7718 -156.7209 -57.3795 -139.5452 -988.5009 -709.3445 -418.5662 -70.3406 24.6073 93.9044 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 0 220.1366999999999 AuxInfo=1/0/N:17,16,15,14,5,7,8,12,6,9,13,11,10,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:31OOOO1CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s4s6;s2s9;s9;s3s12;s11;s13s14;s2;s3;s5;s5;s7;s7;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417566 0.000000 6.578769 5.633036 0.000000 2.311674 5.756594 4.354038 0.000000 2.412522 4.827737 7.035089 3.659123 0.000000 2.369493 4.065827 5.508613 2.506047 1.527846 0.000000 1.491384 6.186186 7.539093 3.557421 1.545621 2.409340 0.000000 3.713596 2.729962 4.942941 3.232310 2.542113 1.376815 3.706203 0.000000 4.712435 2.422683 3.703935 3.492103 3.977739 2.623056 5.001412 1.466693 0.000000 1.425387 5.318122 5.236355 1.249253 2.431659 1.492349 2.384909 2.608271 3.380351 0.000000 6.062434 1.408834 4.227547 4.933997 4.971371 3.830343 6.163133 2.481404 1.445411 4.783261 0.000000 4.815585 3.713615 2.379412 2.986759 4.772665 3.259773 5.492082 2.563865 1.419045 3.397238 2.452333 0.000000 6.168280 4.232338 1.405808 4.172433 6.168550 4.664975 6.895405 3.844838 2.467360 4.757917 2.824810 1.413491 0.000000 7.176449 2.476923 3.762754 5.722098 6.318149 5.074286 7.434337 3.786324 2.479529 5.821532 1.407675 2.825428 2.443209 0.000000 7.230792 3.760128 2.495458 5.419662 6.834711 5.421769 7.758566 4.327515 2.863566 5.820569 2.450230 2.453806 1.414253 1.414504 0.000000 7.869001 1.462533 6.513346 7.185332 6.180619 5.517197 7.569419 4.191450 3.762942 6.779688 2.459506 4.911504 5.120256 2.864174 4.278658 0.000000 8.034850 6.519427 1.462177 5.797104 8.454030 6.927986 8.992397 6.258077 4.915630 6.697805 5.126323 3.717566 2.450436 4.295468 2.881780 7.158638 0.000000 2.949585 5.123881 7.458042 4.138369 1.107329 2.174863 2.191209 3.019387 4.412674 3.001072 5.337566 5.220014 6.590639 6.678908 7.225968 6.420624 8.863337 0.000000 3.332228 4.556530 7.564940 4.540090 1.102837 2.206068 2.212616 2.784465 4.224826 3.334092 4.968590 5.231301 6.569923 6.358556 7.056396 5.790630 8.936404 1.786357 0.000000 2.096825 7.055741 8.446401 4.319642 2.236606 3.327838 1.100549 4.621594 5.950826 3.224779 7.099623 6.434265 7.842606 8.390299 8.724249 8.413449 9.907192 2.420448 2.848715 0.000000 2.107767 6.422796 7.860520 4.041844 2.215279 2.955685 1.104995 4.110429 5.346919 2.951055 6.439828 5.851372 7.212218 7.690995 8.035423 7.758531 9.286474 3.079187 2.439830 1.805486 0.000000 4.410919 2.183051 5.816699 4.285163 2.647855 2.080027 4.047825 1.098884 2.131899 3.517425 2.539699 3.462747 4.596600 3.946249 4.794884 3.561432 7.045906 3.001441 2.506677 4.879060 4.398919 0.000000 4.082018 4.598776 2.560446 2.008204 4.541573 3.031682 4.993934 2.822531 2.180417 2.697761 3.451753 1.093901 2.166619 3.919151 3.436651 5.888974 4.019296 5.000981 5.179588 5.890113 5.395869 3.877655 0.000000 8.176905 2.747983 4.651969 6.803243 7.141903 5.999898 8.333132 4.660706 3.475617 6.848962 2.179985 3.918794 3.427017 1.093484 2.164101 2.534336 4.938477 7.469522 7.068642 9.279098 8.558904 4.622968 5.012410 0.000000 8.258339 4.641189 2.789814 6.354097 7.928124 6.507967 8.832860 5.420765 3.957470 6.845873 3.432821 3.453159 2.193404 2.168496 1.094008 4.908080 2.581941 8.310071 8.142734 9.800634 9.093624 5.858772 4.348820 2.471945 0.000000 8.421766 2.131473 6.508556 7.567989 6.792928 6.059994 8.219950 4.715835 4.127368 7.263731 2.781270 5.130719 5.162180 2.851018 4.194547 1.107490 7.025796 6.902153 6.519237 9.024792 8.520218 4.174631 6.142198 2.334169 4.690521 0.000000 8.122242 2.047079 7.508742 7.733850 6.193488 5.793796 7.624477 4.574309 4.469367 7.170028 3.335329 5.741390 6.105303 3.937083 5.348377 1.100032 8.220939 6.375766 5.652305 8.394953 7.786613 3.729604 6.645639 3.628100 6.006033 1.804836 0.000000 8.336977 2.131173 6.516155 7.554326 6.796176 6.049296 8.084406 4.726577 4.134380 7.225810 2.785920 5.138637 5.168509 2.852929 4.197712 1.107455 7.032291 7.175143 6.368745 8.998836 8.150990 4.214038 6.153416 2.330579 4.692322 1.810179 1.804572 0.000000 8.324335 7.512116 2.046013 6.033384 9.020078 7.499000 9.410462 6.988186 5.734884 7.064235 6.106924 4.425193 3.327851 5.362614 3.954755 8.219311 1.099830 9.429292 9.584547 10.286298 9.708930 7.856239 4.486092 6.035333 3.675446 8.098247 9.270006 8.105638 0.000000 8.577549 6.524209 2.134159 6.361530 8.807878 7.305213 9.481371 6.531118 5.150913 7.202102 5.179359 4.089962 2.777246 4.220417 2.870213 7.032712 1.108431 9.105230 9.284601 10.361804 9.861350 7.231024 4.518286 4.729956 2.377268 6.730735 8.106701 6.975286 1.804187 0.000000 8.485391 6.525609 2.133984 6.333675 8.805518 7.290307 9.357447 6.534636 5.151829 7.154791 5.181031 4.090412 2.776777 4.221802 2.869827 7.036993 1.108409 9.309381 9.176255 10.332542 9.537729 7.251899 4.521578 4.731460 2.376457 6.974757 8.111368 6.741322 1.804165 1.810278 0.000000 0.5915565 0.2982910 0.1999400 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= 192 193 193 193 193 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 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 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= 8515 NPrTT= 43764 LenC2= 7558 LenP2D= 24736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.337628261559 -803.423493684541 -0.085865422982 -803.475617708526 -0.052124023985 -803.082445438213 0.393172270313 -803.572950989238 -0.490505551025 -803.605700175270 -0.032749186032 -803.607745399268 -0.002045223997 -803.607833645805 -0.000088246538 -803.607856053942 -0.000022408137 -803.607859923147 -0.000003869206 -803.607817702829 0.000042220319 -803.607818088693 -0.000000385864 -803.607818035868 0.000000052825 -803.607818191953 -0.000000156086 -803.607818204447 -0.000000012494 -803.607818204742 -0.000000000295 -803.607818204843 -0.000000000101 -803.607818204836 0.000000000007 -803.607818205 18 8.007609737290e+02 -4.224842508684e+03 1.447312556422e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.74030640e-01 -2.08438926e+00 -8.30338182e-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 8 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 1 -0.007342925 0.006497471 0.003306711 -0.007398859 -0.005379135 -0.000322243 0.001279491 0.009953496 -0.000067671 0.062768394 0.027301981 0.029765374 -0.008283466 -0.010466660 -0.009733601 -0.020038872 0.018431863 0.004176188 -0.012013167 0.004510642 0.001677591 0.020879955 -0.020837393 -0.009122565 -0.002622369 -0.003040083 -0.000473674 -0.036772710 -0.021478081 -0.019268633 -0.008101025 0.005708637 -0.004390647 0.006731194 0.007483228 0.000794137 -0.013553415 0.009777315 -0.004215927 0.002110226 -0.006272083 0.000325283 0.006440126 -0.001048242 0.002127382 -0.013598661 0.000073439 -0.002506423 -0.005877919 0.013809013 -0.002517317 -0.000510089 0.000898657 0.000856826 0.000163053 0.001173928 0.000008520 -0.004781257 -0.003293406 -0.001728930 -0.004389867 -0.002200346 -0.003432257 -0.002491978 0.002908335 0.004660649 0.003576119 -0.004208754 -0.000175858 0.001633713 -0.005001673 0.000449837 0.005501461 0.000041895 0.001156927 0.007185256 -0.004668931 -0.003995604 0.003043605 -0.007967927 0.000688817 0.004680193 -0.004383874 0.006171712 0.008261463 -0.000291781 0.002036582 0.008639149 -0.004213688 -0.003493034 0.004883180 -0.003817843 0.007241850 0.062768394 0.011339696 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -803.624889078586 -803.624938890453 -0.000049811868 -803.625013546588 -0.000074656135 -803.625009741301 0.000003805287 -803.625014285207 -0.000004543906 -803.625014334329 -0.000000049122 -803.625014390865 -0.000000056536 -803.625014399387 -0.000000008522 -803.625014399604 -0.000000000218 -803.625014399651 -0.000000000047 -803.625014399658 -0.000000000007 -803.625014400 11 7.998386853230e+02 -4.178170926548e+03 1.424437289167e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=198153351. IVT= 138600 IEndB= 138600 NGot= 939524096 MDV= 745310946 LenX= 745310946 LenY= 745271301 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= 19701 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 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 -18.800059 -18.792015 -18.785329 -18.748542 -10.017592 -9.967896 -9.959267 -9.958985 -9.958664 -9.947039 -9.928236 -9.923918 -9.921624 -9.918423 -9.914111 -9.913041 -9.895818 -0.991793 -0.975203 -0.961875 -0.926184 -0.782569 -0.748075 -0.706620 -0.689808 -0.670216 -0.650104 -0.619546 -0.613022 -0.563705 -0.545604 -0.528559 -0.492779 -0.475604 -0.461261 -0.454791 -0.445211 -0.426663 -0.420642 -0.408319 -0.405806 -0.397504 -0.390703 -0.378763 -0.371636 -0.361831 -0.361176 -0.358516 -0.349376 -0.345632 -0.331541 -0.321374 -0.304934 -0.294485 -0.284589 -0.275508 -0.268455 -0.247828 -0.240808 -0.214276 -0.206709 -0.177497 -0.096548 -0.029237 -0.013809 0.033801 0.039453 0.046543 0.049288 0.079929 0.085536 0.093442 0.095538 0.101261 0.116539 0.126940 0.142309 0.144572 0.153473 0.160305 0.163651 0.169760 0.171506 0.176119 0.181179 0.184043 0.187925 0.198960 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41.580247 29.116526 29.116088 29.116421 29.116648 15.956188 15.955614 15.958347 15.956108 15.958775 15.958318 15.954804 15.954240 15.953875 15.956106 15.954440 15.953940 15.952159 2.456062 2.532566 2.533980 2.722317 1.585199 1.605259 1.626745 1.702481 1.675655 1.668154 1.709934 1.644200 1.497670 1.559736 1.703194 1.425164 1.725495 1.712590 1.331621 1.149907 1.478009 1.159776 1.150459 1.481475 1.269627 1.478048 1.628709 1.259967 1.369134 1.434151 1.849965 1.307530 1.244876 1.651620 1.629219 1.484191 2.185372 2.139879 2.119701 1.342835 1.782164 2.331948 2.349983 1.460806 1.873375 1.660297 1.622612 1.885277 1.931093 1.931856 1.930822 1.904595 1.175526 1.156266 1.298241 1.263496 1.308503 1.823511 1.838486 1.463430 1.492072 1.513123 1.178473 2.079364 2.098251 1.213524 1.506999 1.279374 1.672649 1.234634 1.510762 1.530753 1.129218 1.280641 1.100046 1.653676 1.692455 1.532227 1.528596 1.570544 1.781407 2.089765 1.472948 1.876878 1.436483 1.693756 1.764219 1.554090 1.457456 1.731306 1.801489 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O O 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 H -0.218778 -0.275168 -0.255061 -0.189765 -0.560185 0.154688 -0.314402 -0.293868 0.287383 0.131957 0.162917 -0.454495 0.301024 -0.368427 -0.381758 -0.536946 -0.540112 0.245483 0.247481 0.228572 0.228724 0.245198 0.297836 0.241855 0.244971 0.222166 0.240979 0.224794 0.245527 0.215681 0.221730 0.00000 -9.96790 -9.95927 -9.95898 -9.95866 -9.94704 -9.92824 -9.92392 -9.92162 -9.91842 -9.91411 -9.91304 -9.89582 -0.99179 -0.97520 -0.96187 -0.92618 -0.78257 -0.74807 -0.70662 -0.68981 -0.67022 -0.65010 -0.61955 -0.61302 -0.56371 -0.54560 -0.52856 -0.49278 -0.47560 -0.46126 -0.45479 -0.44521 -0.42666 -0.42064 -0.40832 -0.40581 -0.39750 -0.39070 -0.37876 -0.37164 -0.36183 -0.36118 -0.35852 -0.34938 -0.34563 -0.33154 -0.32137 -0.30493 -0.29449 -0.28459 -0.27551 -0.26846 -0.24783 -0.24081 -0.21428 -0.20671 -0.17750 -0.09655 -0.02924 -0.01381 0.03380 0.03945 0.04654 0.04929 0.07993 0.08554 0.09344 0.09554 0.10126 0.11654 0.12694 0.14231 0.14457 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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 -18.80006 -18.79201 -18.78533 -18.74854 -10.01759 -9.96790 -9.95927 -9.95898 -9.95866 -9.94704 -9.92824 -9.92392 -9.92162 -9.91842 -9.91411 -9.91304 -9.89582 -0.99179 -0.97520 -0.96187 -0.92618 -0.78257 -0.74807 -0.70662 -0.68981 -0.67022 -0.65010 -0.61955 -0.61302 -0.56371 -0.54560 -0.52856 -0.49278 -0.47560 -0.46126 -0.45479 -0.44521 -0.42666 -0.42064 -0.40832 -0.40581 -0.39750 -0.39070 -0.37876 -0.37164 -0.36183 -0.36118 -0.35852 -0.34938 -0.34563 -0.33154 -0.32137 -0.30493 -0.29449 -0.28459 -0.27551 -0.26846 -0.24783 -0.24081 -0.21428 -0.20671 -0.17750 -0.09655 -0.02924 -0.01381 0.03380 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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 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 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.13248 0.85920 0.96009 0.89080 0.97805 1.14948 1.26472 0.16604 0.36025 0.46256 1.13230 0.85940 0.94100 0.90309 1.16928 0.95686 1.30976 0.38456 0.15257 0.47887 1.13234 0.85935 0.94639 0.90214 1.00471 1.11557 1.30732 0.17778 0.33890 0.47131 1.13252 0.85915 0.97447 0.87009 1.13820 1.20806 1.03206 0.29572 0.35616 0.37581 1.17423 0.81421 0.72363 0.66445 0.85793 0.90507 0.92530 0.09944 0.16176 0.22897 1.17436 0.81399 0.74596 0.44207 0.89845 0.87965 0.81119 -0.07502 -0.08313 0.21844 1.17443 0.81419 0.74802 0.62265 0.84291 0.77218 0.96548 0.09316 0.06993 0.19967 1.17439 0.81386 0.75190 0.60510 0.91384 0.95642 0.73009 0.01964 0.16188 0.21333 1.17432 0.81385 0.75014 0.44957 0.90098 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28 29 30 31 O O O O 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 H -0.223665 -0.287698 -0.255813 -0.242240 -0.554998 0.174026 -0.302606 -0.340450 0.342190 0.156702 0.156790 -0.504155 0.305224 -0.371051 -0.373814 -0.534571 -0.537580 0.245633 0.241893 0.229350 0.224988 0.261499 0.341156 0.238090 0.241759 0.222781 0.243698 0.222708 0.248347 0.215841 0.215965 0.00000 4.64765146e-01 -2.69057904e+00 -1.34835702e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1813 -6.8388 -0.3427 6.9485 -66.2284 -102.7708 -100.5924 3.9009 3.8030 1.4129 23.6355 -12.9069 -10.7286 3.9009 3.8030 1.4129 20.9052 -151.4595 47.9439 54.8182 -2.5072 18.5051 -6.0271 -4.8468 8.2191 6.1499 -3386.3835 -2236.8573 -206.5247 408.4865 -74.1176 395.1571 -56.0583 -157.7831 -97.0104 -1105.6711 -724.5190 -428.0722 -23.3126 -48.0913 101.7812 0 -803.6250144 5.834E-9 2.337E-5 17.5724173,-9.5960007,-7.9764166,2.9002452,2.8274517,1.0504835 C01 [X(C13H14O4)] 0.4647651 -2.690579 -0.1348357 @ 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-0.000000301 0.000001057 -0.000004123 0.000008435 -0.000007450 -0.000000735 -0.000000412 0.000003049 -0.000007087 -0.000003665 0.000002561 -0.000008130 0.000001015 220.1366999999999 AuxInfo=1/0/N:17,16,15,14,5,7,8,12,6,9,13,11,10,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:31OOOO1CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s4s6;s2s9;s9;s3s12;s11;s13s14;s2;s3;s5;s5;s7;s7;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000255488 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C13H14O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 220.1366999999999 0 1 AuxInfo=1/0/N:17,16,15,14,5,7,8,12,6,9,13,11,10,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:31OOOO1CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s4s6;s2s9;s9;s3s12;s11;s13s14;s2;s3;s5;s5;s7;s7;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11543.inp" -scrdir="/scratch/" chk=000255488-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 000255488 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 16 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 1 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000211 0.000049 0.032707 0.008641 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.419243e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1150.2699059518 198 464 198 62 62 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 0 220.1366999999999 AuxInfo=1/0/N:17,16,15,14,5,7,8,12,6,9,13,11,10,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:31OOOO1CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s4s6;s2s9;s9;s3s12;s11;s13s14;s2;s3;s5;s5;s7;s7;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.417567 0.000000 6.578769 5.633036 0.000000 2.311674 5.756595 4.354038 0.000000 2.412522 4.827738 7.035089 3.659123 0.000000 2.369493 4.065827 5.508612 2.506047 1.527846 0.000000 1.491385 6.186186 7.539093 3.557421 1.545621 2.409341 0.000000 3.713596 2.729962 4.942940 3.232310 2.542113 1.376815 3.706203 0.000000 4.712436 2.422683 3.703935 3.492104 3.977740 2.623056 5.001412 1.466694 0.000000 1.425387 5.318123 5.236356 1.249253 2.431659 1.492349 2.384910 2.608271 3.380352 0.000000 6.062435 1.408834 4.227546 4.933998 4.971372 3.830344 6.163134 2.481404 1.445411 4.783262 0.000000 4.815585 3.713615 2.379412 2.986759 4.772665 3.259772 5.492082 2.563865 1.419044 3.397239 2.452333 0.000000 6.168280 4.232338 1.405808 4.172433 6.168549 4.664975 6.895404 3.844837 2.467360 4.757917 2.824810 1.413491 0.000000 7.176450 2.476923 3.762754 5.722098 6.318149 5.074286 7.434338 3.786325 2.479529 5.821533 1.407675 2.825428 2.443209 0.000000 7.230792 3.760129 2.495458 5.419663 6.834712 5.421769 7.758567 4.327516 2.863566 5.820570 2.450230 2.453807 1.414253 1.414504 0.000000 7.869001 1.462533 6.513346 7.185333 6.180619 5.517197 7.569419 4.191450 3.762942 6.779689 2.459506 4.911503 5.120256 2.864175 4.278658 0.000000 8.034850 6.519427 1.462177 5.797104 8.454030 6.927985 8.992397 6.258077 4.915630 6.697805 5.126322 3.717565 2.450436 4.295467 2.881779 7.158637 0.000000 2.949585 5.123881 7.458042 4.138369 1.107329 2.174863 2.191210 3.019387 4.412674 3.001072 5.337566 5.220014 6.590638 6.678908 7.225968 6.420623 8.863336 0.000000 3.332228 4.556531 7.564940 4.540090 1.102837 2.206068 2.212616 2.784466 4.224827 3.334092 4.968591 5.231301 6.569922 6.358557 7.056397 5.790630 8.936403 1.786357 0.000000 2.096825 7.055741 8.446401 4.319642 2.236605 3.327838 1.100549 4.621594 5.950826 3.224778 7.099624 6.434265 7.842605 8.390299 8.724250 8.413449 9.907192 2.420448 2.848715 0.000000 2.107767 6.422797 7.860520 4.041844 2.215279 2.955685 1.104995 4.110429 5.346919 2.951055 6.439828 5.851372 7.212217 7.690996 8.035423 7.758531 9.286474 3.079187 2.439830 1.805486 0.000000 4.410920 2.183051 5.816699 4.285163 2.647856 2.080028 4.047826 1.098884 2.131899 3.517426 2.539699 3.462747 4.596599 3.946249 4.794884 3.561431 7.045905 3.001442 2.506678 4.879061 4.398920 0.000000 4.082019 4.598777 2.560446 2.008204 4.541573 3.031682 4.993935 2.822532 2.180417 2.697762 3.451753 1.093901 2.166618 3.919151 3.436652 5.888974 4.019296 5.000981 5.179588 5.890113 5.395870 3.877656 0.000000 8.176905 2.747982 4.651969 6.803243 7.141903 5.999898 8.333132 4.660706 3.475616 6.848962 2.179984 3.918793 3.427017 1.093484 2.164101 2.534336 4.938477 7.469521 7.068642 9.279098 8.558904 4.622967 5.012410 0.000000 8.258339 4.641189 2.789813 6.354097 7.928124 6.507966 8.832860 5.420764 3.957469 6.845873 3.432820 3.453158 2.193404 2.168495 1.094007 4.908080 2.581940 8.310071 8.142734 9.800634 9.093624 5.858771 4.348820 2.471945 0.000000 8.421766 2.131473 6.508556 7.567989 6.792929 6.059994 8.219950 4.715835 4.127368 7.263732 2.781269 5.130718 5.162180 2.851018 4.194547 1.107491 7.025795 6.902153 6.519238 9.024791 8.520218 4.174630 6.142198 2.334168 4.690520 0.000000 8.122243 2.047078 7.508742 7.733850 6.193489 5.793796 7.624477 4.574309 4.469367 7.170029 3.335329 5.741390 6.105303 3.937083 5.348377 1.100032 8.220939 6.375766 5.652305 8.394953 7.786613 3.729604 6.645640 3.628100 6.006033 1.804836 0.000000 8.336977 2.131173 6.516155 7.554327 6.796176 6.049296 8.084406 4.726577 4.134380 7.225811 2.785920 5.138637 5.168510 2.852930 4.197713 1.107455 7.032291 7.175143 6.368745 8.998836 8.150990 4.214038 6.153417 2.330579 4.692322 1.810179 1.804571 0.000000 8.324335 7.512117 2.046013 6.033384 9.020079 7.499000 9.410462 6.988187 5.734884 7.064235 6.106925 4.425194 3.327851 5.362614 3.954756 8.219311 1.099831 9.429292 9.584547 10.286298 9.708930 7.856240 4.486092 6.035333 3.675446 8.098247 9.270007 8.105639 0.000000 8.577548 6.524210 2.134159 6.361530 8.807878 7.305212 9.481372 6.531118 5.150913 7.202102 5.179359 4.089962 2.777246 4.220417 2.870213 7.032712 1.108431 9.105229 9.284601 10.361804 9.861350 7.231024 4.518286 4.729956 2.377268 6.730734 8.106701 6.975287 1.804187 0.000000 8.485391 6.525610 2.133984 6.333676 8.805519 7.290307 9.357448 6.534637 5.151829 7.154792 5.181031 4.090412 2.776778 4.221802 2.869827 7.036993 1.108409 9.309381 9.176255 10.332543 9.537729 7.251899 4.521578 4.731461 2.376457 6.974757 8.111369 6.741323 1.804165 1.810279 0.000000 C13H14O4 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 0 220.1366999999999 AuxInfo=1/0/N:17,16,15,14,5,7,8,12,6,9,13,11,10,4,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1/rA:31OOOO1CC3CC3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s8;s1s4s6;s2s9;s9;s3s12;s11;s13s14;s2;s3;s5;s5;s7;s7;s8;s12;s14;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5915565 0.2982910 0.1999400 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= 8515 NPrTT= 43764 LenC2= 7558 LenP2D= 24736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 198 RedAO= T EigKep= 3.98D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 192 192 192 192 192 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -803.368895513623 -803.444423509634 -0.075527996011 -803.472304315242 -0.027880805608 -803.168564576787 0.303739738455 -803.601739299747 -0.433174722960 -803.621423162606 -0.019683862859 -803.624709702088 -0.003286539482 -803.624919224057 -0.000209521969 -803.624939970615 -0.000020746558 -803.624945175933 -0.000005205318 -803.625015281067 -0.000070105134 -803.625015132270 0.000000148798 -803.625015462751 -0.000000330481 -803.625015487197 -0.000000024446 -803.625015500181 -0.000000012984 -803.625015500709 -0.000000000528 -803.625015500802 -0.000000000093 -803.625015500825 -0.000000000023 -803.625015501 18 7.998386623930e+02 -4.178170719690e+03 1.424437135844e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=198153679. IVT= 138928 IEndB= 138928 NGot= 939524096 MDV= 745310618 LenX= 745310618 LenY= 745270973 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= 19701 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= 939523584 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=198023981. 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= 19701 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= 8.78D-15 1.04D-09 XBig12= 8.11D+02 1.70D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 8.78D-15 1.04D-09 XBig12= 1.95D+02 2.18D+00. 93 vectors produced by pass 2 Test12= 8.78D-15 1.04D-09 XBig12= 9.65D-01 1.06D-01. 93 vectors produced by pass 3 Test12= 8.78D-15 1.04D-09 XBig12= 5.17D-04 2.72D-03. 70 vectors produced by pass 4 Test12= 8.78D-15 1.04D-09 XBig12= 6.77D-08 3.01D-05. 10 vectors produced by pass 5 Test12= 8.78D-15 1.04D-09 XBig12= 7.50D-12 2.61D-07. 2 vectors produced by pass 6 Test12= 8.78D-15 1.04D-09 XBig12= 1.19D-15 2.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 454 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 174.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.498 2.019 184.949 -1.227 0.353 80.330 493.197 -19.332 366.559 -5.667 4.125 124.703 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1772S 2018-02-13T08:07:45.000+01:00 -18.80007 -18.79202 -18.78533 -18.74855 -10.01760 -9.96790 -9.95927 -9.95898 -9.95867 -9.94704 -9.92823 -9.92392 -9.92162 -9.91842 -9.91411 -9.91305 -9.89583 -0.99180 -0.97521 -0.96188 -0.92619 -0.78256 -0.74807 -0.70662 -0.68981 -0.67022 -0.65010 -0.61955 -0.61302 -0.56371 -0.54561 -0.52856 -0.49277 -0.47561 -0.46126 -0.45479 -0.44521 -0.42666 -0.42064 -0.40832 -0.40581 -0.39750 -0.39070 -0.37876 -0.37164 -0.36183 -0.36118 -0.35852 -0.34938 -0.34563 -0.33154 -0.32138 -0.30493 -0.29449 -0.28459 -0.27551 -0.26845 -0.24783 -0.24081 -0.21428 -0.20671 -0.17749 -0.09654 -0.02923 -0.01381 0.03380 0.03945 0.04654 0.04929 0.07992 0.08553 0.09344 0.09554 0.10126 0.11654 0.12694 0.14231 0.14456 0.15347 0.16031 0.16365 0.16976 0.17150 0.17612 0.18117 0.18404 0.18792 0.19896 0.21727 0.22145 0.22304 0.23542 0.23808 0.24196 0.24801 0.26159 0.26546 0.27662 0.28276 0.28678 0.28920 0.29317 0.29852 0.30689 0.31655 0.32207 0.32721 0.33574 0.34516 0.35311 0.36446 0.37065 0.37540 0.39150 0.39801 0.40227 0.40427 0.41036 0.41389 0.41772 0.42908 0.43635 0.45583 0.47417 0.48117 0.49073 0.51301 0.52840 0.53519 0.54298 0.56815 0.59270 0.61301 0.63730 0.64459 0.67342 0.69743 0.70840 0.74554 0.77073 0.77559 0.78603 0.80107 0.81969 0.82603 0.83603 0.84837 0.86189 0.86846 0.89585 0.91219 0.93366 0.93910 0.96647 0.99256 0.99717 1.01791 1.02928 1.03125 1.05527 1.05952 1.06572 1.07223 1.09324 1.09685 1.11817 1.13030 1.16535 1.18495 1.18845 1.21738 1.24545 1.31537 1.33526 1.39340 1.45735 1.47070 1.67946 1.74641 1.80621 1.82948 22.27185 22.46212 22.50293 22.51000 22.51827 22.54140 22.57058 22.59218 22.63505 22.69322 22.72429 22.77094 22.80039 41.50836 41.54237 41.57670 41.58024 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 O 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 H -0.223638 -0.287687 -0.255839 -0.242207 -0.554943 0.174037 -0.302702 -0.340414 0.342065 0.156587 0.156610 -0.504081 0.305393 -0.370894 -0.373924 -0.534453 -0.537598 0.245625 0.241889 0.229371 0.225019 0.261507 0.341158 0.238060 0.241798 0.222750 0.243666 0.222691 0.248341 0.215839 0.215972 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 O O O O C C C C C C C C C C C C C -0.223638 -0.287687 -0.255839 -0.242207 -0.067429 0.174037 0.151688 -0.078906 0.342065 0.156587 0.156610 -0.162922 0.305393 -0.132834 -0.132126 0.154654 0.142555 0.00000 -1.21136706e+00 2.44706520e+00 1.30165533e-01 2.58497581e+02 2.01883867e+00 1.84948692e+02 -1.22655516e+00 3.52773384e-01 8.03302165e+01 0.0003 0.0005 0.0005 3.8024 6.5051 10.1892 36.5896 50.7595 76.5180 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 36.5843 50.7571 76.5167 91.1908 96.4822 111.7164 164.6224 171.7002 175.2885 203.7345 233.2776 256.6939 262.7097 280.7340 313.5043 357.4404 371.3197 389.0431 455.2302 481.7085 517.9217 544.8506 585.8127 589.5522 650.2790 661.5727 683.9565 718.7769 736.2317 755.9187 772.9277 797.2412 842.8916 905.4209 916.9427 934.7015 950.8507 974.9526 985.0030 991.9042 1014.1025 1022.2350 1058.6277 1111.8339 1114.6537 1119.0137 1144.0510 1154.6906 1158.2904 1169.4496 1189.5413 1203.2717 1210.1609 1243.3015 1282.0017 1305.9932 1337.5880 1364.4680 1400.3794 1433.6761 1440.0094 1442.3132 1458.8171 1467.5547 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