Gaussian 09 GINC-KIMIK2019 CBGUSER 000244161 EM64L-G09RevD.01 1-Feb-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 272.12689999999986 0 1 AuxInfo=1/0/N:20,19,12,11,13,14,17,10,16,15,18,9,8,3,5,7,4,6,2,1/E:(5,6)(9,10)(12,13)(15,16,17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s1;s2s11;s10;s10;s8s14;s9s13;s15s16;s1s3s10;s2;s19;s11;s11;s12;s12;s13;s14;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3072.inp" -scrdir="/scratch/" chk=000244161.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 000244161 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 19 19 19 20 20 20 11 18 12 19 18 8 9 8 9 15 16 13 14 18 12 21 22 23 24 16 25 15 26 17 17 27 20 28 29 30 31 32 1.4915 1.3848 1.4585 1.4734 1.2409 1.2886 1.2875 1.2879 1.2884 1.4918 1.4925 1.4146 1.4138 1.5002 1.5206 1.1043 1.103 1.1148 1.1124 1.4075 1.094 1.4084 1.0919 1.4073 1.4077 1.0929 1.5274 1.1128 1.1131 1.1051 1.1034 1.1034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 4 4 6 5 5 7 13 13 14 1 1 1 12 12 21 2 2 2 11 11 23 10 10 16 10 10 15 8 8 14 9 9 13 15 15 16 1 1 3 2 2 2 20 20 28 19 19 19 30 30 31 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 6 15 15 7 16 16 14 18 18 12 21 22 21 22 22 11 23 24 23 24 24 16 25 25 15 26 26 14 17 17 13 17 17 16 27 27 3 10 10 20 28 29 28 29 29 30 31 32 31 32 32 117.6222 112.6771 124.6765 117.6215 117.702 124.772 117.6354 117.5927 120.323 117.8596 121.8155 108.1203 106.7152 109.0208 111.0536 111.6635 110.1018 107.7453 110.9314 111.1117 108.3573 110.5854 108.0854 118.7986 120.2481 120.953 118.6868 120.8184 120.4946 118.8507 118.4795 122.6697 119.0393 118.391 122.5697 116.952 121.5994 121.4486 124.7773 111.2423 123.9794 107.4451 109.5889 109.6039 111.102 111.0626 108.03 110.3892 110.4684 110.5401 108.554 108.5352 108.2863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 11 11 19 19 19 12 12 12 4 4 6 6 5 5 7 7 14 14 18 18 13 13 18 18 13 13 14 14 1 1 1 21 21 21 22 22 22 10 10 25 25 10 10 26 26 8 8 14 14 9 9 13 13 2 2 2 28 28 28 29 29 29 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 19 11 11 11 18 18 12 12 12 19 19 19 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 12 21 22 3 10 11 23 24 20 28 29 14 17 14 17 13 17 13 17 16 25 16 25 15 26 15 26 1 3 1 3 2 23 24 2 23 24 2 23 24 9 17 9 17 8 17 8 17 16 27 16 27 15 27 15 27 30 31 32 30 31 32 30 31 32 135.3523 -105.114 13.7742 4.6173 -175.7291 178.3358 -63.211 57.0514 -178.4206 -57.5967 60.7945 -2.0998 177.988 177.9043 -2.0078 -0.6373 179.3116 179.3464 -0.7047 -0.0925 179.686 -179.5929 0.1856 -0.0508 -179.8512 179.4294 -0.3711 -176.3078 3.3492 4.1998 -176.1433 -69.3895 170.5181 52.2227 173.8516 53.7592 -64.5362 50.542 -69.5505 172.1542 -179.8725 0.1809 0.3505 -179.5961 -179.7907 0.1176 0.0105 179.9187 179.873 -0.056 -0.0356 -179.9646 179.9362 -0.1346 -0.1168 179.8123 -178.9325 -58.8613 60.9734 61.2021 -178.7267 -58.892 -59.0718 60.9994 -179.1659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 160 192 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8671 LenP2D= 27523. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.21D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00323 0.00412 0.00441 0.00470 0.00500 0.00704 0.00735 0.01514 0.01560 0.01571 0.01913 0.01931 0.01963 0.01969 0.01989 0.01998 0.02191 0.05160 0.05297 0.05392 0.05513 0.05633 0.05648 0.05663 0.05710 0.06062 0.09248 0.09574 0.10839 0.11011 0.11143 0.13471 0.13518 0.13569 0.15935 0.15989 0.15999 0.16001 0.16008 0.16011 0.21766 0.21871 0.22412 0.23509 0.23515 0.23626 0.24899 0.24971 0.25000 0.25000 0.25001 0.25002 0.25010 0.25095 0.25121 0.25601 0.29664 0.30209 0.30453 0.32054 0.32273 0.32305 0.32373 0.33063 0.33129 0.33184 0.33254 0.33305 0.33311 0.33326 0.33372 0.34359 0.34485 0.34532 0.35348 0.36547 0.37050 0.40451 0.40577 0.43566 0.43972 0.44397 0.44409 0.47957 0.70458 0.70512 0.70655 0.70767 0.80316 RFO step: Lambda=-6.47586673D-09. 1 2 3 0.00181767 0.00000105 0.00000000 0.00000063 0.00000001 0.00000001 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 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 2.81848 2.62512 2.75658 2.78438 2.36440 2.43521 2.43311 2.43397 2.43486 2.81912 2.82045 2.67295 2.67146 2.83801 2.87636 2.08476 2.08476 2.10633 2.10217 2.65991 2.06738 2.66165 2.06336 2.65912 2.66005 2.06520 2.88628 2.10297 2.10323 2.08826 2.08504 2.08516 2.05513 1.96908 2.17597 2.05290 2.05431 2.17757 2.05316 2.05246 2.09941 2.05646 2.12730 1.89523 1.85136 1.90158 1.93944 1.94202 1.93126 1.87741 1.93828 1.93846 1.89603 1.92617 1.88737 2.07370 2.09820 2.11129 2.07201 2.10927 2.10190 2.07463 2.06764 2.14091 2.07743 2.06634 2.13942 2.04092 2.12228 2.11999 2.18174 1.93746 2.16390 1.87451 1.91257 1.91292 1.94003 1.93828 1.88556 1.92689 1.92848 1.92846 1.89516 1.89458 1.88928 2.11507 -2.08227 -0.00276 0.10234 -3.05318 3.08649 -1.12409 0.97697 -3.13339 -1.02401 1.04232 0.00325 -3.13689 -3.13848 0.00457 0.00025 -3.14122 -3.14152 0.00020 0.00059 3.13994 -3.13564 0.00372 0.00007 -3.13966 3.13607 -0.00367 -3.11067 0.01717 0.03639 -3.11896 -1.25878 2.92487 0.85846 2.99455 0.89502 -1.17140 0.83403 -1.26550 2.95127 3.14089 -0.00083 0.00155 -3.14017 -3.14061 -0.00053 -0.00087 3.13921 3.14040 -0.00017 0.00032 -3.14025 -3.14134 -0.00077 0.00038 3.14095 -3.13798 -1.04123 1.04920 1.05324 -3.13320 -1.04277 -1.04659 1.05016 3.14059 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00000 -0.00008 0.00007 0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 0.00004 -0.00003 0.00003 0.00004 -0.00007 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00113 -0.00112 -0.00108 -0.00010 -0.00015 0.00156 0.00161 0.00157 0.00008 0.00011 0.00008 -0.00005 -0.00006 -0.00005 -0.00006 -0.00010 -0.00008 -0.00009 -0.00007 -0.00004 0.00003 -0.00005 0.00001 0.00007 0.00002 0.00008 0.00003 -0.00027 -0.00032 -0.00028 -0.00033 0.00002 -0.00005 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00006 -0.00003 0.00002 0.00000 -0.00005 -0.00007 -0.00008 -0.00006 -0.00002 -0.00001 0.00004 0.00001 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00004 0.00015 0.00014 0.00015 0.00008 0.00007 0.00008 0.00010 0.00009 0.00010 2.81848 2.62510 2.75657 2.78439 2.36435 2.43520 2.43311 2.43397 2.43485 2.81912 2.82045 2.67296 2.67147 2.83795 2.87635 2.08475 2.08476 2.10633 2.10219 2.65990 2.06738 2.66164 2.06336 2.65912 2.66005 2.06520 2.88627 2.10298 2.10324 2.08826 2.08504 2.08516 2.05518 1.96904 2.17598 2.05289 2.05431 2.17757 2.05316 2.05245 2.09940 2.05647 2.12730 1.89531 1.85131 1.90156 1.93944 1.94195 1.93133 1.87742 1.93832 1.93844 1.89604 1.92616 1.88734 2.07370 2.09817 2.11131 2.07201 2.10928 2.10189 2.07463 2.06763 2.14092 2.07743 2.06634 2.13941 2.04092 2.12226 2.12000 2.18173 1.93750 2.16387 1.87455 1.91261 1.91285 1.94002 1.93830 1.88555 1.92688 1.92848 1.92847 1.89516 1.89458 1.88928 2.11394 -2.08339 -0.00383 0.10224 -3.05334 3.08805 -1.12248 0.97854 -3.13331 -1.02390 1.04240 0.00321 -3.13695 -3.13852 0.00450 0.00015 -3.14130 3.14158 0.00013 0.00054 3.13997 -3.13569 0.00374 0.00014 -3.13965 3.13615 -0.00364 -3.11093 0.01685 0.03611 -3.11929 -1.25876 2.92483 0.85844 2.99459 0.89499 -1.17139 0.83403 -1.26557 2.95124 3.14091 -0.00083 0.00150 -3.14024 -3.14069 -0.00060 -0.00090 3.13920 3.14044 -0.00015 0.00033 -3.14026 -3.14134 -0.00075 0.00040 3.14099 -3.13783 -1.04109 1.04935 1.05332 -3.13313 -1.04269 -1.04649 1.05025 3.14068 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000005 0.005273 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.205326e-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 1 2 2 3 4 5 6 7 8 9 10 10 10 11 11 11 12 12 13 13 14 14 15 16 17 19 19 19 20 20 20 11 18 12 19 18 8 9 8 9 15 16 13 14 18 12 21 22 23 24 16 25 15 26 17 17 27 20 28 29 30 31 32 1.4915 1.3892 1.4587 1.4734 1.2512 1.2887 1.2875 1.288 1.2885 1.4918 1.4925 1.4145 1.4137 1.5018 1.5221 1.1032 1.1032 1.1146 1.1124 1.4076 1.094 1.4085 1.0919 1.4071 1.4076 1.0929 1.5274 1.1128 1.113 1.1051 1.1034 1.1034 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 12 4 4 6 5 5 7 13 13 14 1 1 1 12 12 21 2 2 2 11 11 23 10 10 16 10 10 15 8 8 14 9 9 13 15 15 16 1 1 3 2 2 2 20 20 28 19 19 19 30 30 31 1 2 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 18 19 6 15 15 7 16 16 14 18 18 12 21 22 21 22 22 11 23 24 23 24 24 16 25 25 15 26 26 14 17 17 13 17 17 16 27 27 3 10 10 20 28 29 28 29 29 30 31 32 31 32 32 117.7502 112.8198 124.6742 117.6223 117.7035 124.7654 117.6374 117.5971 120.2873 117.8265 121.8855 108.5888 106.0753 108.9523 111.1218 111.2697 110.6533 107.5676 111.055 111.0658 108.6343 110.3611 108.1384 118.814 120.2179 120.9679 118.7175 120.8525 120.4299 118.8677 118.4669 122.6654 119.0279 118.3925 122.5796 116.9362 121.5975 121.4663 125.0044 111.0082 123.9822 107.4018 109.5821 109.6024 111.1553 111.0555 108.0349 110.4026 110.4936 110.4929 108.5849 108.5515 108.248 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 18 11 11 19 19 19 12 12 12 4 4 6 6 5 5 7 7 14 14 18 18 13 13 18 18 13 13 14 14 1 1 1 21 21 21 22 22 22 10 10 25 25 10 10 26 26 8 8 14 14 9 9 13 13 2 2 2 28 28 28 29 29 1 1 1 1 1 2 2 2 2 2 2 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 19 19 11 11 11 18 18 12 12 12 19 19 19 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 18 18 18 18 12 12 12 12 12 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 12 21 22 3 10 11 23 24 20 28 29 14 17 14 17 13 17 13 17 16 25 16 25 15 26 15 26 1 3 1 3 2 23 24 2 23 24 2 23 24 9 17 9 17 8 17 8 17 16 27 16 27 15 27 15 27 30 31 32 30 31 32 30 31 121.1846 -119.3056 -0.158 5.8637 -174.9344 176.8429 -64.4054 55.9763 -179.53 -58.6717 59.7206 0.1863 -179.7306 -179.8215 0.2616 0.0145 -179.9785 180.0044 0.0114 0.0336 179.9056 -179.6587 0.2134 0.0039 -179.8895 179.6833 -0.2101 -178.228 0.9837 2.085 -178.7034 -72.1226 167.5829 49.186 171.5752 51.2807 -67.1162 47.7865 -72.508 169.0951 179.9599 -0.0474 0.0888 -179.9184 -179.9439 -0.0306 -0.05 179.8633 179.9317 -0.0097 0.0181 -179.9233 -179.9854 -0.044 0.0218 179.9632 -179.7928 -59.658 60.1146 60.3461 -179.5192 -59.7465 -59.9651 60.1696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.12689999999986 AuxInfo=1/0/N:20,19,12,11,13,14,17,10,16,15,18,9,8,3,5,7,4,6,2,1/E:(5,6)(9,10)(12,13)(15,16,17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s1;s2s11;s10;s10;s8s14;s9s13;s15s16;s1s3s10;s2;s19;s11;s11;s12;s12;s13;s14;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.907305 0.000000 2.327666 4.113123 0.000000 4.830061 6.274294 6.373248 0.000000 6.389436 8.325633 4.988343 7.159507 0.000000 6.309891 7.941831 7.226927 2.282053 6.334873 0.000000 7.190476 9.159596 6.443318 6.331983 2.282516 4.876063 0.000000 5.066234 6.737378 6.168287 1.288593 6.109995 1.287949 5.092866 0.000000 6.150866 8.149202 5.205569 6.110201 1.287526 5.096297 1.288415 4.982925 0.000000 2.381985 4.661054 2.423143 4.183735 4.188320 4.808161 4.809476 3.790085 3.793349 0.000000 1.491460 2.406479 2.802043 6.121208 7.531105 7.750954 8.554467 6.489196 7.449952 3.774997 0.000000 2.438700 1.458476 4.072884 6.191564 8.607529 8.042883 9.445034 6.772129 8.415092 4.686153 1.520570 0.000000 3.680129 5.809902 2.864182 5.023275 2.774378 5.027007 3.648931 4.295806 2.499567 1.414575 4.950558 5.958778 0.000000 2.750266 4.841923 3.688835 2.770629 5.026940 3.647830 5.027343 2.497268 4.298894 1.413788 4.234083 4.821301 2.453410 0.000000 4.158060 6.099529 4.849006 2.380816 4.779876 2.381284 4.165924 1.491766 3.765997 2.427717 5.642388 6.173662 2.804046 1.408354 0.000000 4.810216 6.877621 4.269527 4.779897 2.380721 4.169331 2.380927 3.766131 1.492472 2.429054 6.186394 7.078919 1.407489 2.806423 2.399560 0.000000 5.043256 7.039724 5.123917 3.643606 3.643009 2.763584 2.760292 2.491614 2.491360 2.847216 6.515948 7.210009 2.468940 2.470590 1.407333 1.407661 0.000000 1.384814 3.709087 1.240940 5.160135 5.092445 6.168117 6.128837 5.043954 4.995539 1.500234 2.461169 3.593113 2.497029 2.546730 3.821009 3.789051 4.346816 0.000000 4.227678 1.473450 5.560869 6.752691 9.524597 8.512843 10.188947 7.360567 9.264448 5.875874 3.752591 2.440335 7.034842 5.826902 6.957839 7.976558 7.978565 5.095394 0.000000 5.071135 2.419346 6.001453 7.196867 9.448791 8.681166 10.088020 7.646447 9.214788 6.240277 4.816911 3.751346 7.207197 6.243844 7.215865 8.047997 8.084314 5.632267 1.527359 0.000000 2.095567 3.378836 3.343317 6.472813 8.005616 8.160319 9.027869 6.896562 7.932473 4.309148 1.104318 2.176723 5.462398 4.719854 6.102702 6.680545 6.991823 3.051048 4.597861 5.795347 0.000000 2.124492 2.607343 2.349814 6.907578 7.302159 8.350741 8.580122 7.129462 7.399695 3.983420 1.103034 2.183378 4.937212 4.739249 6.122407 6.273583 6.814348 2.514474 4.022601 4.866756 1.809281 0.000000 3.397334 2.128734 4.787242 7.223473 9.534360 9.128724 10.481768 7.852845 9.417078 5.704596 2.150005 1.114760 6.938048 5.904186 7.267807 8.112251 8.294366 4.498375 2.745189 4.131544 2.457197 2.570127 0.000000 2.632213 2.129193 4.695499 5.517161 8.908577 7.536179 9.498542 6.264244 8.563579 4.796445 2.176961 1.112440 6.167915 4.612594 5.888230 7.146561 7.067252 3.960337 2.698527 4.087165 2.559805 3.102880 1.802818 0.000000 4.046913 6.057415 2.552557 6.094359 2.455639 6.096914 3.996621 5.389814 2.719479 2.181077 5.094577 6.228368 1.094029 3.445099 3.898059 2.182178 3.457644 2.693875 7.361215 7.493473 5.591919 4.854147 7.114844 6.607944 0.000000 2.414689 4.301545 4.021370 2.441247 6.098007 3.984073 6.093011 2.707091 5.390731 2.184681 3.791268 4.140273 3.447074 1.091912 2.176342 3.898265 3.453690 2.784585 5.170726 5.768274 4.236934 4.502294 5.214643 3.742548 4.353517 0.000000 6.109628 8.033882 6.195304 3.995709 3.991453 2.450617 2.442702 2.718058 2.714313 3.940070 7.588980 8.235047 3.459913 3.462315 2.187848 2.186568 1.092855 5.439591 8.896102 8.932604 8.051956 7.904024 9.328455 8.037210 4.361207 4.357092 0.000000 4.337628 2.123383 6.026302 6.124457 9.783587 8.017608 10.221832 6.879031 9.384124 5.952290 4.065622 2.683366 7.200015 5.641403 6.689579 8.021456 7.833084 5.353230 1.112778 2.189731 4.799489 4.588477 3.098706 2.460155 7.673817 4.845155 8.695578 0.000000 4.886415 2.123792 6.154146 7.714082 10.407659 9.551734 11.184955 8.374762 10.215676 6.751422 4.099504 2.708805 7.918375 6.774928 7.963742 8.937037 8.993221 5.813695 1.113066 2.189451 4.797974 4.298148 2.539141 3.063325 8.167392 6.085589 9.936185 1.801088 0.000000 6.076451 3.391496 7.103338 7.795487 10.441869 9.305519 10.976746 8.322185 10.161961 7.249746 5.794432 4.595303 8.225203 7.140087 8.035818 8.995220 8.940115 6.700800 2.174877 1.105076 6.718716 5.896546 4.850470 4.799888 8.550339 6.606426 9.732687 2.542563 2.528440 0.000000 5.309163 2.662239 5.833201 7.949957 9.355902 9.316863 10.212946 8.283393 9.269538 6.433075 4.920912 4.043591 7.273840 6.667196 7.682995 8.205407 8.421602 5.693680 2.174648 1.103436 5.925859 4.721570 4.307785 4.629909 7.401043 6.316348 9.303503 3.105845 2.541160 1.792980 0.000000 4.838403 2.680644 5.731808 6.445354 8.695284 7.766487 9.186287 6.798175 8.383208 5.626134 4.914833 4.040899 6.523421 5.546895 6.387920 7.236240 7.206683 5.257331 2.175518 1.103386 5.946465 5.010480 4.666495 4.267265 6.891037 5.163516 8.001094 2.529188 3.106397 1.792727 1.788591 0.000000 0.4200775 0.1655608 0.1365276 -18.78825 -18.77587 -14.23758 -14.23612 -10.06071 -10.01270 -10.01242 -9.98210 -9.98073 -9.97905 -9.97584 -9.97546 -9.96882 -9.95572 -9.89499 -1.13716 -1.13579 -1.03983 -0.98243 -0.98116 -0.96545 -0.94564 -0.86484 -0.79140 -0.77564 -0.73193 -0.68855 -0.68480 -0.67476 -0.63799 -0.58687 -0.55922 -0.55644 -0.53680 -0.52857 -0.49874 -0.49692 -0.49481 -0.49216 -0.48531 -0.48097 -0.47001 -0.46331 -0.44950 -0.43943 -0.43658 -0.42447 -0.40850 -0.39959 -0.39373 -0.38806 -0.38373 -0.37487 -0.34849 -0.34157 -0.32721 -0.31891 -0.30032 -0.29772 -0.29167 -0.28827 -0.28487 -0.28360 -0.28075 -0.27855 -0.26425 -0.26233 -0.25935 -0.22005 -0.16640 -0.16236 -0.12276 -0.07199 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85931 0.94783 0.90050 1.01814 1.21560 1.19002 0.21037 0.42147 0.38591 1.13240 0.85937 0.94540 0.91732 1.18769 1.15423 1.06566 0.38284 0.32349 0.30466 1.13252 0.85915 0.97643 0.85669 1.25562 1.05454 1.07039 0.43492 0.25316 0.33680 1.13277 0.85880 0.99365 0.92945 0.99217 1.28009 1.01023 0.26025 0.41776 0.31221 1.13278 0.85879 0.99434 0.93008 1.32428 0.91981 1.03710 0.43223 0.22556 0.32623 1.13278 0.85879 0.99393 0.93107 0.97956 1.13761 1.16440 0.25137 0.33984 0.39344 1.13278 0.85880 0.99386 0.93113 1.01646 1.10050 1.16468 0.26778 0.32258 0.39525 1.15966 0.83046 0.89468 0.64794 0.94730 0.99140 0.97037 0.09530 0.20224 0.23964 1.15966 0.83046 0.89493 0.64586 0.98291 0.95294 0.97349 0.16829 0.11948 0.24905 1.17435 0.81386 0.75558 0.48300 0.88734 0.88325 0.83961 -0.05535 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0.50873 0.26160 -6.3452 0.8690 2.2375 6.7841 -109.8354 -130.3631 -120.7746 1.2960 -0.1256 16.2553 10.4889 -10.0387 -0.4502 1.2960 -0.1256 16.2553 -170.5172 28.1300 -32.9878 -20.0229 -0.7928 55.9364 -11.7819 13.9580 -22.4601 3.7169 -6658.7725 -2161.9761 -1161.1192 213.7423 317.9879 279.2699 409.1648 208.7282 315.9810 -1475.0419 -1382.5538 -583.0376 219.9943 14.8067 43.1924 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.12689999999986 AuxInfo=1/0/N:20,19,12,11,13,14,17,10,16,15,18,9,8,3,5,7,4,6,2,1/E:(5,6)(9,10)(12,13)(15,16,17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s1;s2s11;s10;s10;s8s14;s9s13;s15s16;s1s3s10;s2;s19;s11;s11;s12;s12;s13;s14;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.944224 0.000000 2.342925 3.803519 0.000000 4.825909 6.591293 6.386033 0.000000 6.393043 8.005923 4.987157 7.159485 0.000000 6.307588 8.149890 7.239658 2.282131 6.334603 0.000000 7.193082 8.967856 6.446699 6.332497 2.282518 4.875336 0.000000 5.063488 6.953998 6.180869 1.288658 6.109788 1.287999 5.092800 0.000000 6.153702 7.918388 5.207983 6.110303 1.287548 5.095782 1.288472 4.982684 0.000000 2.383492 4.566730 2.433401 4.183886 4.188093 4.808899 4.809794 3.790514 3.793373 0.000000 1.491473 2.405199 2.819351 6.113976 7.537338 7.747796 8.557944 6.484965 7.454318 3.777476 0.000000 2.447169 1.458719 3.942427 6.295621 8.456378 8.095517 9.338207 6.829959 8.295294 4.623346 1.522103 0.000000 3.683124 5.601771 2.869423 5.023096 2.774243 5.026998 3.649054 4.295650 2.499525 1.414464 4.955274 5.851297 0.000000 2.748630 4.932402 3.700997 2.770808 5.026288 3.648449 5.027156 2.497638 4.298379 1.413677 4.232429 4.830863 2.452779 0.000000 4.156847 6.189177 4.860440 2.380922 4.779600 2.381387 4.165883 1.491814 3.765729 2.428118 5.640652 6.179261 2.803839 1.408483 0.000000 4.812290 6.722802 4.275377 4.779770 2.380806 4.168876 2.381071 3.765781 1.492519 2.429215 6.189509 6.988556 1.407563 2.805861 2.399179 0.000000 5.043766 7.013378 5.132923 3.643660 3.643102 2.763013 2.760435 2.491333 2.491400 2.847759 6.516500 7.167942 2.469102 2.470489 1.407146 1.407638 0.000000 1.389154 3.545516 1.251188 5.162250 5.092418 6.171088 6.130021 5.046506 4.996278 1.501811 2.466507 3.508879 2.497865 2.548889 3.823368 3.790358 4.348924 0.000000 4.247550 1.473432 5.214479 7.127716 9.075246 8.736018 9.885659 7.593308 8.920863 5.728516 3.752833 2.442544 6.744318 5.890879 7.019954 7.734217 7.891518 4.899068 0.000000 5.111975 2.418654 5.556467 7.760230 8.860182 9.069509 9.726614 8.036443 8.789877 6.093062 4.814132 3.752443 6.857602 6.387024 7.371173 7.773031 8.036733 5.407902 1.527352 0.000000 2.086334 3.375458 3.515555 6.339846 8.153505 8.078556 9.118974 6.809637 8.041161 4.361807 1.103208 2.178088 5.564667 4.687565 6.071366 6.756853 7.011451 3.143709 4.599559 5.791777 0.000000 2.123757 2.579050 2.325702 6.935540 7.288687 8.378239 8.578562 7.154913 7.394335 3.985201 1.103205 2.179941 4.931254 4.755301 6.139921 6.273895 6.824888 2.503509 4.006219 4.831362 1.814574 0.000000 3.401503 2.130379 4.712046 7.277198 9.429076 9.152377 10.402133 7.878794 9.331268 5.662144 2.154850 1.114622 6.865575 5.902657 7.262021 8.047089 8.258307 4.449079 2.759304 4.135012 2.448280 2.590568 0.000000 2.616326 2.128819 4.572781 5.567865 8.731117 7.525805 9.348715 6.261805 8.406561 4.695023 2.175440 1.112420 6.028462 4.567858 5.836001 7.013788 6.971558 3.859609 2.692458 4.089864 2.575432 3.095692 1.803295 0.000000 4.050934 5.742387 2.552146 6.094103 2.455647 6.096980 3.996836 5.389658 2.719592 2.180641 5.101525 6.083148 1.094013 3.444382 3.897846 2.182390 3.457858 2.693452 6.950093 6.961606 5.742528 4.837270 7.018985 6.445110 0.000000 2.411211 4.534990 4.035421 2.440087 6.097499 3.983897 6.092587 2.706454 5.390172 2.184917 3.787469 4.215663 3.446768 1.091882 2.175745 3.897660 3.453099 2.787468 5.410659 6.123982 4.139087 4.526698 5.252072 3.764257 4.353222 0.000000 6.109887 8.022736 6.204033 3.995728 3.991867 2.449456 2.443121 2.717605 2.714658 3.940616 7.589047 8.197644 3.460171 3.462243 2.187662 2.186735 1.092858 5.441703 8.825214 8.912207 8.064508 7.916200 9.293911 7.943817 4.361587 4.356361 0.000000 4.332119 2.123333 5.682111 6.464169 9.286433 8.171355 9.846946 7.049777 8.977733 5.751278 4.063784 2.694370 6.858408 5.642261 6.680064 7.712682 7.669402 5.130177 1.112845 2.190449 4.812219 4.568322 3.130848 2.463879 7.230301 5.038828 8.544172 0.000000 4.902917 2.123695 5.875874 8.006113 10.027396 9.724786 10.922937 8.553038 9.923808 6.630840 4.104297 2.702957 7.678831 6.819524 8.005014 8.732424 8.913541 5.658141 1.112984 2.189293 4.795087 4.307533 2.546958 3.038985 7.827854 6.268870 9.867694 1.801132 0.000000 6.105231 3.391139 6.656052 8.364637 9.784646 9.682200 10.544251 8.698494 9.671973 7.073525 5.792702 4.597287 7.836359 7.253478 8.158666 8.669186 8.847043 6.464529 2.175031 1.105061 6.718041 5.869805 4.861884 4.797522 7.980329 6.941101 9.664556 2.538070 2.534190 0.000000 5.378050 2.668256 5.416243 8.525019 8.841610 9.758874 9.943885 8.717169 8.931321 6.354485 4.927407 4.043299 7.000148 6.866580 7.903459 8.016521 8.457574 5.519053 2.174900 1.103356 5.919832 4.698949 4.298453 4.630847 6.930992 6.698341 9.369235 3.106597 2.536006 1.793250 0.000000 4.873023 2.672024 5.214058 7.111308 8.004398 8.227734 8.763158 7.263584 7.881110 5.444029 4.899118 4.041154 6.102714 5.713746 6.573684 6.906550 7.150138 4.987230 2.174939 1.103419 5.938408 4.943138 4.668237 4.280843 6.260480 5.577834 7.979276 2.534758 3.105900 1.792926 1.788121 0.000000 0.4090998 0.1671611 0.1398688 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8701 LenP2D= 27622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.20D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 214 214 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1060.37265070203 -1060.33377020973 0.038880492299 -1057.99945742513 2.334312784604 -1060.26083353558 -2.261376110449 -1059.32381814090 0.937015394678 -1060.93922791774 -1.615409776842 -1060.84794652650 0.091281391246 -1060.93250975036 -0.084563223858 -1060.98074518040 -0.048235430044 -1060.99513709169 -0.014391911291 -1060.99611839985 -0.000981308160 -1060.99623626067 -0.000117860816 -1060.99624318122 -0.000006920554 -1060.99628078967 -0.000037608449 -1060.99626002786 0.000020761810 -1060.99628090372 -0.000020875859 -1060.99628028073 0.000000622988 -1060.99628438011 -0.000004099383 -1060.99628476234 -0.000000382222 -1060.99628477813 -0.000000015789 -1060.99628478902 -0.000000010896 -1060.99628478947 -0.000000000450 -1060.99628478956 -0.000000000089 -1060.99628478954 0.000000000023 -1060.99628479 24 1.056485827531e+03 -5.480532759692e+03 1.864861485226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.49641147e+00 3.41874050e-01 8.80294215e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.001522697 -0.001437977 0.002244677 -0.000115954 0.000098226 -0.000079400 -0.000754583 0.012936499 -0.008506369 -0.000078839 -0.000082424 -0.000079233 0.000020826 0.000081241 0.000000847 0.000105772 0.000002395 0.000114379 0.000021748 -0.000037059 -0.000048036 0.000006794 0.000035396 -0.000017311 -0.000033899 -0.000073907 0.000048320 0.000811657 -0.001246857 0.000392565 0.000160241 -0.000258166 0.000168121 -0.000137493 0.000196414 -0.000068524 -0.000311816 -0.000147888 0.000093873 0.000182949 0.000320569 0.000002091 0.000128478 -0.000058354 -0.000025694 0.000035205 -0.000104938 0.000028647 -0.000095276 -0.000015736 -0.000041186 0.001503098 -0.010076296 0.005995993 0.000029241 0.000010112 0.000001258 -0.000025145 0.000019500 -0.000011067 -0.000259005 0.000204887 -0.000124038 0.000139268 -0.000187955 -0.000150480 0.000020942 -0.000052286 0.000316549 0.000184477 -0.000177051 -0.000252402 0.000031839 0.000001414 0.000005385 -0.000040118 0.000022489 -0.000007167 -0.000001409 0.000005127 0.000013001 -0.000023102 -0.000020436 -0.000025200 0.000015314 0.000036755 0.000018656 0.000027985 -0.000031385 0.000010963 -0.000043378 -0.000002730 -0.000004994 0.000016883 0.000040419 -0.000014222 0.012936499 0.002022920 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1060.99660877281 -1060.99662575758 -0.000016984769 -1060.99662572120 0.000000036377 -1060.99662570912 0.000000012078 -1060.99662584127 -0.000000132150 -1060.99662586012 -0.000000018842 -1060.99662586289 -0.000000002777 -1060.99662586304 -0.000000000150 -1060.99662586303 0.000000000013 -1060.99662586302 0.000000000007 -1060.99662586 10 1.056440303790e+03 -5.485289870607e+03 1.867279327473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399630. IVT= 171830 IEndB= 171830 NGot= 939524096 MDV= 621819667 LenX= 621819667 LenY= 621769050 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833821 -18.826901 -18.826827 -18.825291 -18.825070 -18.787878 -18.775977 -14.237811 -14.236135 -10.061127 -10.012914 -10.012513 -9.982540 -9.980852 -9.978437 -9.976121 -9.975467 -9.968654 -9.955778 -9.894822 -1.137349 -1.135787 -1.035449 -0.982630 -0.981154 -0.961864 -0.945536 -0.864984 -0.791524 -0.775607 -0.731254 -0.688665 -0.684837 -0.674858 -0.637859 -0.587646 -0.558979 -0.556562 -0.536577 -0.527578 -0.498553 -0.497365 -0.494931 -0.492266 -0.485514 -0.481353 -0.467957 -0.463423 -0.449461 -0.441152 -0.434918 -0.423775 -0.406755 -0.399836 -0.394013 -0.387765 -0.382315 -0.375669 -0.348253 -0.341288 -0.326562 -0.318794 -0.300437 -0.297749 -0.291774 -0.288270 -0.285538 -0.284572 -0.278651 -0.277955 -0.264388 -0.262339 -0.258776 -0.220420 -0.166583 -0.162499 -0.123494 -0.072122 -0.029855 0.011891 0.028436 0.050121 0.053358 0.061451 0.072296 0.081548 0.087048 0.106240 0.109423 0.112558 0.122832 0.123932 0.128173 0.134559 0.143875 0.148713 0.155942 0.158900 0.165550 0.173255 0.178806 0.182125 0.185508 0.190536 0.197345 0.205542 0.213671 0.225270 0.237087 0.241411 0.247947 0.254137 0.265866 0.268417 0.271567 0.277115 0.283687 0.285212 0.289797 0.290739 0.297337 0.305904 0.316268 0.327011 0.331048 0.341482 0.350560 0.353598 0.360928 0.378388 0.384513 0.386179 0.407434 0.412172 0.417189 0.446860 0.451730 0.458024 0.473387 0.499168 0.510008 0.514492 0.515193 0.527839 0.532092 0.533386 0.541826 0.555133 0.576664 0.610931 0.619243 0.636224 0.639283 0.649067 0.662110 0.667990 0.691220 0.701001 0.714837 0.725211 0.741613 0.759426 0.771388 0.783074 0.805595 0.818499 0.833128 0.841538 0.855335 0.880765 0.898565 0.902279 0.922910 0.937829 0.949697 0.962523 0.972317 0.993784 0.999606 1.001503 1.014057 1.036035 1.072485 1.075635 1.078449 1.089571 1.107251 1.126769 1.181834 1.194404 1.224709 1.254223 1.276987 1.290222 1.326659 1.377005 1.405753 1.525212 1.540981 1.635646 1.714101 1.724334 1.748260 1.761311 22.202726 22.455886 22.464350 22.505142 22.509076 22.556522 22.567982 22.619129 22.632595 22.641612 22.722893 31.304108 31.332231 41.421457 41.427007 41.479702 41.509870 41.523657 41.532491 41.543084 29.115591 29.116495 29.116741 29.116545 29.116657 29.116951 29.118076 22.046693 22.046694 15.956004 15.953827 15.953946 15.953164 15.952797 15.957776 15.952752 15.952955 15.958733 15.960144 15.956617 2.502110 2.502927 2.487507 2.819395 2.819782 2.749413 2.533349 1.606086 1.905112 1.754925 1.619501 1.964091 1.720040 1.923792 1.708844 1.767075 1.643583 2.204681 2.053210 1.695579 1.747885 1.659792 2.046587 1.749414 1.810538 1.528078 1.475544 2.488768 2.261063 1.479882 1.334097 2.087868 1.318147 1.386410 1.308094 1.395818 1.604943 1.437196 1.299383 1.476932 1.760247 1.388152 1.492367 1.859325 2.364875 2.039424 2.213220 2.346764 2.409040 2.242697 2.582764 2.584142 2.480997 2.159542 2.353581 2.480593 1.979716 2.050724 2.194781 2.728373 2.586009 2.233842 2.940534 2.009520 1.493951 1.409573 1.317795 1.692915 1.887521 1.715200 2.111461 1.925015 1.756960 2.491148 1.302545 1.634588 1.454422 2.164393 1.308565 1.317767 1.424044 2.527789 1.358295 1.556668 1.960098 2.515513 1.369400 2.163385 1.937377 1.089561 1.223912 2.153795 1.708725 1.299237 1.557458 1.345923 1.584982 1.903474 1.621769 1.583035 1.753206 1.790121 1.973547 1.881359 1.575120 1.775862 1.612114 2.235057 1.932365 1.961611 2.598173 2.661699 2.430745 2.178161 1.704858 1.817170 2.409376 2.310622 2.280866 2.378671 2.177492 1.912042 2.450825 2.341585 2.556893 2.129495 2.434175 2.690813 2.837056 1.985952 2.094906 2.642622 2.704922 2.541312 2.530013 2.621223 2.566025 2.508747 2.341312 2.346924 2.501073 2.549080 2.569212 2.563537 2.440177 2.667919 2.409107 2.647830 2.872427 2.735946 2.739983 2.740964 2.933112 2.935243 2.746267 2.736173 2.892777 2.692092 2.683276 2.870116 2.869734 2.982143 2.664019 2.591091 3.012701 3.028248 2.702900 2.584990 2.742891 3.063269 2.757024 2.718803 2.972568 2.924237 3.860763 3.996603 3.066361 4.849049 4.848978 5.044519 5.344014 5.121906 5.363408 5.348891 57.410055 57.401897 57.408890 57.407810 57.408958 57.400075 57.384753 57.381909 57.394602 57.399517 57.384450 80.067016 80.067055 105.851878 105.850994 105.849322 105.848163 105.839079 105.839619 105.837074 1.056440303790D+03 PT3446.300S Thu Feb 1 16:10:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.281509 -0.273068 -0.230232 -0.187371 -0.181183 -0.182788 -0.183807 0.021010 0.022904 0.292667 -0.290052 -0.226728 -0.487763 -0.466083 0.438965 0.433990 -0.488157 0.216412 -0.205604 -0.675750 0.223439 0.260757 0.193756 0.204845 0.330542 0.328848 0.340350 0.193188 0.190914 0.206211 0.231628 0.229670 0.00000 -18.78788 -18.77598 -14.23781 -14.23614 -10.06113 -10.01291 -10.01251 -9.98254 -9.98085 -9.97844 -9.97612 -9.97547 -9.96865 -9.95578 -9.89482 -1.13735 -1.13579 -1.03545 -0.98263 -0.98115 -0.96186 -0.94554 -0.86498 -0.79152 -0.77561 -0.73125 -0.68866 -0.68484 -0.67486 -0.63786 -0.58765 -0.55898 -0.55656 -0.53658 -0.52758 -0.49855 -0.49737 -0.49493 -0.49227 -0.48551 -0.48135 -0.46796 -0.46342 -0.44946 -0.44115 -0.43492 -0.42377 -0.40675 -0.39984 -0.39401 -0.38776 -0.38231 -0.37567 -0.34825 -0.34129 -0.32656 -0.31879 -0.30044 -0.29775 -0.29177 -0.28827 -0.28554 -0.28457 -0.27865 -0.27795 -0.26439 -0.26234 -0.25878 -0.22042 -0.16658 -0.16250 -0.12349 -0.07212 -0.02985 0.01189 0.02844 0.05012 0.05336 0.06145 0.07230 0.08155 0.08705 0.10624 0.10942 0.11256 0.12283 0.12393 0.12817 0.13456 0.14387 0.14871 0.15594 0.15890 0.16555 0.17326 0.17881 0.18212 0.18551 0.19054 0.19735 0.20554 0.21367 0.22527 0.23709 0.24141 0.24795 0.25414 0.26587 0.26842 0.27157 0.27712 0.28369 0.28521 0.28980 0.29074 0.29734 0.30590 0.31627 0.32701 0.33105 0.34148 0.35056 0.35360 0.36093 0.37839 0.38451 0.38618 0.40743 0.41217 0.41719 0.44686 0.45173 0.45802 0.47339 0.49917 0.51001 0.51449 0.51519 0.52784 0.53209 0.53339 0.54183 0.55513 0.57666 0.61093 0.61924 0.63622 0.63928 0.64907 0.66211 0.66799 0.69122 0.70100 0.71484 0.72521 0.74161 0.75943 0.77139 0.78307 0.80559 0.81850 0.83313 0.84154 0.85534 0.88076 0.89857 0.90228 0.92291 0.93783 0.94970 0.96252 0.97232 0.99378 0.99961 1.00150 1.01406 1.03604 1.07248 1.07564 1.07845 1.08957 1.10725 1.12677 1.18183 1.19440 1.22471 1.25422 1.27699 1.29022 1.32666 1.37701 1.40575 1.52521 1.54098 1.63565 1.71410 1.72433 1.74826 1.76131 22.20273 22.45589 22.46435 22.50514 22.50908 22.55652 22.56798 22.61913 22.63260 22.64161 22.72289 31.30411 31.33223 41.42146 41.42701 41.47970 41.50987 41.52366 41.53249 41.54308 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 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6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13237 0.85931 0.94748 0.90290 1.03016 1.22242 1.16918 0.22809 0.43127 0.36232 1.13240 0.85937 0.94525 0.91761 1.20449 1.17125 1.03220 0.39417 0.34492 0.27136 1.13255 0.85913 0.97770 0.86100 1.24325 1.04665 1.08134 0.42759 0.27311 0.32974 1.13277 0.85880 0.99364 0.92947 1.02785 1.24154 1.01308 0.28131 0.41032 0.29873 1.13278 0.85879 0.99437 0.93013 1.29686 0.94101 1.04320 0.42289 0.24822 0.31269 1.13278 0.85879 0.99395 0.93109 0.95195 1.11363 1.21593 0.23830 0.34014 0.40611 1.13278 0.85880 0.99386 0.93113 0.98504 1.07570 1.22087 0.25632 0.32071 0.40868 1.15966 0.83046 0.89468 0.64798 0.94810 0.98628 0.97461 0.09997 0.21946 0.21780 1.15966 0.83046 0.89494 0.64588 0.97764 0.95347 0.97819 0.16766 0.14483 0.22431 1.17435 0.81387 0.75563 0.48239 0.88000 0.86712 0.86236 -0.03169 -0.05714 -0.04521 1.17441 0.81408 0.74859 0.63926 0.69994 0.89416 0.99426 0.02932 0.11508 0.19104 1.17440 0.81422 0.74753 0.59168 0.92612 0.91668 0.75137 0.12617 0.12302 0.05027 1.17439 0.81389 0.75765 0.61841 0.86728 0.88613 0.85186 0.15123 0.18000 0.18582 1.17439 0.81387 0.75730 0.62012 0.90526 0.84411 0.85725 0.15143 0.15291 0.19173 1.17439 0.81391 0.76702 0.36687 0.93348 0.80777 0.83491 -0.18569 0.02412 0.02473 1.17439 0.81392 0.76751 0.36790 0.84454 0.90720 0.82403 -0.07269 -0.09900 0.03789 1.17437 0.81394 0.75701 0.61431 0.92790 0.86844 0.82086 0.17207 0.16956 0.16987 1.17458 0.81386 0.80375 0.21626 0.84708 0.83585 0.77577 0.09491 0.11256 0.10828 1.17444 0.81424 0.74822 0.58987 0.83825 0.81887 0.91690 0.12347 0.10279 0.07857 1.17422 0.81436 0.72699 0.68033 0.92965 0.92691 0.86117 0.22105 0.21754 0.12270 0.51223 0.26291 0.50336 0.23469 0.51066 0.29397 0.51071 0.28468 0.49790 0.17091 0.49995 0.17111 0.49533 0.16419 0.51487 0.29197 0.51504 0.29433 0.50792 0.28629 0.50840 0.25913 0.50866 0.26186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.285507 -0.273033 -0.232050 -0.187509 -0.180940 -0.182671 -0.183898 0.020993 0.022939 0.298322 -0.300141 -0.221451 -0.486665 -0.468377 0.438496 0.434317 -0.488312 0.217082 -0.205628 -0.674912 0.224863 0.261952 0.195378 0.204607 0.331186 0.328941 0.340483 0.193170 0.190632 0.205788 0.232467 0.229480 0.00000 -2.46117858e+00 2.52340826e-01 8.95760518e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.2557 0.6414 2.2768 6.6880 -109.0451 -127.6550 -124.5115 4.4863 -0.7672 17.2767 11.3588 -7.2511 -4.1077 4.4863 -0.7672 17.2767 -146.0354 25.2176 -40.6623 -11.3875 7.7100 50.7442 -25.7706 21.2975 -26.3209 4.3433 -6363.0818 -1803.4718 -1617.8113 385.8368 258.1228 398.5965 415.8080 174.9791 381.2403 -1400.0048 -1432.8864 -619.2884 231.7133 -22.9392 97.3710 0 -1060.9966259 6.035E-9 6.937E-6 8.4449666,-5.3910291,-3.0539376,3.3354491,-0.570383,12.8448248 C01 [X(C11H12N2O7)] -2.4611786 0.2523408 0.8957605 @ 0.000010336 0.000007350 -0.000026256 0.000009262 -0.000003200 -0.000001980 0.000009464 -0.000032727 0.000014780 0.000000816 0.000008252 0.000005854 -0.000000068 -0.000007747 -0.000002382 -0.000000247 0.000004475 0.000008290 -0.000001534 -0.000004886 0.000003259 -0.000002503 0.000002348 0.000009745 0.000002713 -0.000003834 -0.000000814 -0.000012340 0.000016315 -0.000003660 -0.000014495 0.000006408 0.000007207 -0.000000624 0.000016567 -0.000004714 0.000006092 -0.000007007 -0.000007271 0.000001866 0.000001050 0.000001218 -0.000002462 0.000003480 0.000004857 -0.000001055 -0.000001542 0.000001391 0.000000458 0.000001832 0.000000663 -0.000001302 0.000009841 -0.000007178 -0.000001292 -0.000000185 -0.000005915 0.000000123 -0.000005018 0.000003079 -0.000001511 0.000005960 -0.000007464 0.000000578 -0.000000681 -0.000008912 -0.000000944 -0.000001782 -0.000000635 0.000002042 0.000001463 -0.000001341 -0.000000853 -0.000002541 -0.000001714 -0.000001482 0.000003257 0.000002922 -0.000000337 -0.000001395 0.000006603 -0.000002112 -0.000001368 0.000003431 0.000000205 0.000002584 0.000001914 0.000000216 -0.000004800 0.000003500 0.000000724 -0.000006792 -0.000001436 0.000000268 -0.000005676 0.000002961 272.12689999999986 AuxInfo=1/0/N:20,19,12,11,13,14,17,10,16,15,18,9,8,3,5,7,4,6,2,1/E:(5,6)(9,10)(12,13)(15,16,17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s1;s2s11;s10;s10;s8s14;s9s13;s15s16;s1s3s10;s2;s19;s11;s11;s12;s12;s13;s14;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000244161 EM64L-G09RevD.01 1-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H12N2O7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 272.12689999999986 0 1 AuxInfo=1/0/N:20,19,12,11,13,14,17,10,16,15,18,9,8,3,5,7,4,6,2,1/E:(5,6)(9,10)(12,13)(15,16,17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s1;s2s11;s10;s10;s8s14;s9s13;s15s16;s1s3s10;s2;s19;s11;s11;s12;s12;s13;s14;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3825.inp" -scrdir="/scratch/" chk=000244161-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 000244161 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 16 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000116 0.000035 0.068675 0.029516 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.041000e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1500.5735983331 224 528 224 74 74 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 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.12689999999986 AuxInfo=1/0/N:20,19,12,11,13,14,17,10,16,15,18,9,8,3,5,7,4,6,2,1/E:(5,6)(9,10)(12,13)(15,16,17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s1;s2s11;s10;s10;s8s14;s9s13;s15s16;s1s3s10;s2;s19;s11;s11;s12;s12;s13;s14;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.944223 0.000000 2.342925 3.803519 0.000000 4.825910 6.591294 6.386034 0.000000 6.393044 8.005922 4.987157 7.159485 0.000000 6.307588 8.149890 7.239658 2.282130 6.334602 0.000000 7.193083 8.967856 6.446699 6.332497 2.282518 4.875336 0.000000 5.063489 6.953998 6.180870 1.288658 6.109788 1.287999 5.092800 0.000000 6.153702 7.918388 5.207984 6.110303 1.287548 5.095782 1.288472 4.982685 0.000000 2.383492 4.566730 2.433401 4.183886 4.188092 4.808899 4.809794 3.790514 3.793372 0.000000 1.491472 2.405199 2.819351 6.113976 7.537338 7.747796 8.557945 6.484965 7.454318 3.777476 0.000000 2.447168 1.458719 3.942427 6.295622 8.456377 8.095516 9.338207 6.829959 8.295294 4.623346 1.522103 0.000000 3.683124 5.601771 2.869423 5.023097 2.774243 5.026998 3.649054 4.295651 2.499525 1.414464 4.955274 5.851297 0.000000 2.748631 4.932402 3.700997 2.770809 5.026287 3.648449 5.027155 2.497638 4.298378 1.413677 4.232429 4.830863 2.452779 0.000000 4.156847 6.189177 4.860441 2.380923 4.779600 2.381387 4.165883 1.491814 3.765729 2.428118 5.640652 6.179261 2.803840 1.408483 0.000000 4.812289 6.722802 4.275377 4.779770 2.380806 4.168875 2.381072 3.765781 1.492519 2.429215 6.189509 6.988556 1.407563 2.805860 2.399179 0.000000 5.043766 7.013378 5.132923 3.643660 3.643102 2.763013 2.760435 2.491333 2.491400 2.847758 6.516500 7.167942 2.469102 2.470489 1.407146 1.407638 0.000000 1.389155 3.545516 1.251188 5.162250 5.092417 6.171088 6.130020 5.046506 4.996278 1.501811 2.466507 3.508879 2.497865 2.548889 3.823368 3.790357 4.348923 0.000000 4.247550 1.473432 5.214480 7.127716 9.075246 8.736017 9.885659 7.593308 8.920862 5.728516 3.752834 2.442544 6.744317 5.890879 7.019954 7.734217 7.891517 4.899068 0.000000 5.111975 2.418655 5.556467 7.760231 8.860182 9.069509 9.726614 8.036443 8.789877 6.093063 4.814133 3.752443 6.857602 6.387024 7.371174 7.773031 8.036733 5.407902 1.527352 0.000000 2.086334 3.375458 3.515555 6.339847 8.153505 8.078557 9.118975 6.809638 8.041162 4.361808 1.103208 2.178088 5.564667 4.687566 6.071367 6.756853 7.011451 3.143710 4.599559 5.791777 0.000000 2.123757 2.579050 2.325702 6.935541 7.288687 8.378238 8.578562 7.154913 7.394334 3.985201 1.103206 2.179941 4.931254 4.755301 6.139921 6.273894 6.824888 2.503509 4.006219 4.831362 1.814574 0.000000 3.401503 2.130379 4.712047 7.277199 9.429076 9.152378 10.402134 7.878794 9.331268 5.662145 2.154851 1.114622 6.865575 5.902658 7.262022 8.047089 8.258307 4.449080 2.759304 4.135012 2.448280 2.590569 0.000000 2.616326 2.128819 4.572781 5.567866 8.731117 7.525805 9.348715 6.261805 8.406561 4.695024 2.175441 1.112420 6.028462 4.567858 5.836001 7.013788 6.971558 3.859609 2.692457 4.089865 2.575433 3.095693 1.803295 0.000000 4.050934 5.742387 2.552146 6.094103 2.455646 6.096979 3.996836 5.389657 2.719592 2.180641 5.101526 6.083148 1.094012 3.444381 3.897845 2.182389 3.457858 2.693451 6.950093 6.961607 5.742528 4.837270 7.018986 6.445110 0.000000 2.411211 4.534990 4.035421 2.440087 6.097499 3.983897 6.092587 2.706454 5.390173 2.184918 3.787470 4.215663 3.446768 1.091883 2.175746 3.897660 3.453099 2.787469 5.410658 6.123982 4.139087 4.526698 5.252072 3.764257 4.353223 0.000000 6.109888 8.022736 6.204034 3.995729 3.991867 2.449456 2.443120 2.717605 2.714658 3.940616 7.589048 8.197644 3.460171 3.462243 2.187662 2.186735 1.092858 5.441703 8.825214 8.912208 8.064509 7.916200 9.293911 7.943817 4.361587 4.356361 0.000000 4.332118 2.123334 5.682112 6.464169 9.286433 8.171355 9.846947 7.049777 8.977733 5.751279 4.063785 2.694370 6.858408 5.642261 6.680064 7.712682 7.669401 5.130178 1.112845 2.190450 4.812219 4.568323 3.130848 2.463878 7.230301 5.038827 8.544173 0.000000 4.902917 2.123695 5.875875 8.006114 10.027396 9.724786 10.922937 8.553038 9.923808 6.630841 4.104297 2.702956 7.678831 6.819525 8.005014 8.732424 8.913541 5.658141 1.112985 2.189293 4.795087 4.307533 2.546957 3.038984 7.827855 6.268870 9.867695 1.801132 0.000000 6.105230 3.391140 6.656052 8.364638 9.784646 9.682200 10.544251 8.698494 9.671972 7.073526 5.792703 4.597286 7.836359 7.253478 8.158666 8.669186 8.847043 6.464529 2.175031 1.105061 6.718041 5.869805 4.861884 4.797522 7.980330 6.941100 9.664556 2.538070 2.534191 0.000000 5.378050 2.668256 5.416244 8.525019 8.841610 9.758874 9.943885 8.717169 8.931321 6.354486 4.927408 4.043298 7.000148 6.866580 7.903460 8.016521 8.457574 5.519054 2.174899 1.103355 5.919832 4.698950 4.298452 4.630846 6.930993 6.698341 9.369235 3.106596 2.536006 1.793249 0.000000 4.873022 2.672024 5.214058 7.111308 8.004398 8.227734 8.763158 7.263584 7.881110 5.444030 4.899118 4.041154 6.102714 5.713746 6.573685 6.906550 7.150138 4.987230 2.174938 1.103419 5.938408 4.943138 4.668237 4.280843 6.260481 5.577833 7.979276 2.534758 3.105900 1.792926 1.788121 0.000000 C11H12N2O7 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.12689999999986 AuxInfo=1/0/N:20,19,12,11,13,14,17,10,16,15,18,9,8,3,5,7,4,6,2,1/E:(5,6)(9,10)(12,13)(15,16,17,18)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.1,15.1,16.1,17.1,18.1/rA:32OOO1O1O1O1O1NNC3CCC3C3C3C3C3C3CCHHHHHHHHHHHH/rB:;;;;;;s4s6;s5s7;;s1;s2s11;s10;s10;s8s14;s9s13;s15s16;s1s3s10;s2;s19;s11;s11;s12;s12;s13;s14;s17;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4090998 0.1671611 0.1398688 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 10440 NPrTT= 54412 LenC2= 8701 LenP2D= 27622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 5.20D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 213 213 214 214 214 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1060.37138432054 -1060.32812424957 0.043260070963 -1058.09164624104 2.236478008533 -1060.27850269650 -2.186856455458 -1059.58870705799 0.689795638506 -1060.97283294338 -1.384125885389 -1060.97875985242 -0.005926909043 -1060.99309308327 -0.014333230845 -1060.99465036011 -0.001557276840 -1060.99640515359 -0.001754793483 -1060.99650063397 -0.000095480381 -1060.99652384619 -0.000023212212 -1060.99652977650 -0.000005930315 -1060.99653380520 -0.000004028704 -1060.99663611591 -0.000102310706 -1060.99662678738 0.000009328530 -1060.99663775334 -0.000010965959 -1060.99663824514 -0.000000491800 -1060.99663825478 -0.000000009639 -1060.99663828083 -0.000000026052 -1060.99663830751 -0.000000026680 -1060.99663830805 -0.000000000536 -1060.99663830811 -0.000000000063 -1060.99663830811 0.000000000004 -1060.99663830810 0.000000000009 -1060.99663831 25 1.056440186263e+03 -5.485289325212e+03 1.867278902307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323399998. IVT= 172198 IEndB= 172198 NGot= 939524096 MDV= 621819299 LenX= 621819299 LenY= 621768682 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= 25200 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323237450. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.12D-14 1.01D-09 XBig12= 5.32D+02 1.10D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.12D-14 1.01D-09 XBig12= 1.16D+03 8.24D+00. 96 vectors produced by pass 2 Test12= 1.12D-14 1.01D-09 XBig12= 2.31D+00 1.33D-01. 96 vectors produced by pass 3 Test12= 1.12D-14 1.01D-09 XBig12= 1.46D-03 3.94D-03. 76 vectors produced by pass 4 Test12= 1.12D-14 1.01D-09 XBig12= 3.57D-07 9.41D-05. 23 vectors produced by pass 5 Test12= 1.12D-14 1.01D-09 XBig12= 2.48D-11 4.66D-07. 2 vectors produced by pass 6 Test12= 1.12D-14 1.01D-09 XBig12= 4.83D-15 8.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 485 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 167.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 208.547 -4.267 186.811 30.660 0.410 107.028 426.856 11.256 437.521 102.418 7.545 171.638 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2105S Thu Feb 1 16:19:29 2018 -18.83383 -18.82690 -18.82683 -18.82529 -18.82508 -18.78789 -18.77596 -14.23782 -14.23614 -10.06114 -10.01292 -10.01252 -9.98256 -9.98086 -9.97844 -9.97613 -9.97548 -9.96865 -9.95577 -9.89481 -1.13735 -1.13579 -1.03546 -0.98263 -0.98116 -0.96187 -0.94553 -0.86499 -0.79153 -0.77561 -0.73125 -0.68867 -0.68484 -0.67486 -0.63786 -0.58765 -0.55897 -0.55657 -0.53658 -0.52758 -0.49856 -0.49737 -0.49494 -0.49227 -0.48552 -0.48136 -0.46796 -0.46343 -0.44947 -0.44115 -0.43492 -0.42378 -0.40676 -0.39984 -0.39401 -0.38777 -0.38232 -0.37568 -0.34825 -0.34128 -0.32656 -0.31879 -0.30044 -0.29776 -0.29178 -0.28828 -0.28554 -0.28457 -0.27866 -0.27795 -0.26439 -0.26234 -0.25878 -0.22041 -0.16659 -0.16250 -0.12350 -0.07213 -0.02986 0.01189 0.02844 0.05013 0.05335 0.06145 0.07229 0.08156 0.08705 0.10623 0.10939 0.11255 0.12283 0.12392 0.12816 0.13455 0.14388 0.14871 0.15594 0.15888 0.16555 0.17326 0.17880 0.18211 0.18551 0.19052 0.19734 0.20551 0.21358 0.22525 0.23707 0.24138 0.24793 0.25411 0.26584 0.26842 0.27158 0.27707 0.28368 0.28519 0.28977 0.29072 0.29731 0.30591 0.31627 0.32696 0.33102 0.34145 0.35052 0.35360 0.36092 0.37838 0.38446 0.38617 0.40742 0.41215 0.41717 0.44690 0.45174 0.45803 0.47340 0.49913 0.50998 0.51452 0.51518 0.52783 0.53208 0.53338 0.54182 0.55513 0.57666 0.61093 0.61925 0.63622 0.63928 0.64906 0.66211 0.66799 0.69122 0.70100 0.71484 0.72521 0.74161 0.75944 0.77139 0.78307 0.80558 0.81852 0.83314 0.84154 0.85534 0.88077 0.89854 0.90228 0.92292 0.93781 0.94969 0.96251 0.97232 0.99378 0.99961 1.00149 1.01405 1.03602 1.07247 1.07564 1.07832 1.08950 1.10723 1.12677 1.18181 1.19438 1.22469 1.25417 1.27697 1.29021 1.32665 1.37698 1.40574 1.52519 1.54096 1.63564 1.71408 1.72434 1.74824 1.76130 22.20271 22.45588 22.46434 22.50515 22.50907 22.55651 22.56798 22.61913 22.63258 22.64160 22.72288 31.30410 31.33223 41.42145 41.42700 41.47969 41.50989 41.52365 41.53248 41.54308 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O O O O O N N C C C C C C C C C C C H H H H H H H H H H H H -0.285459 -0.273056 -0.232006 -0.187502 -0.180926 -0.182663 -0.183876 0.021019 0.022957 0.298081 -0.300082 -0.221419 -0.486602 -0.468099 0.438511 0.434169 -0.488243 0.216940 -0.205610 -0.674904 0.224848 0.261911 0.195395 0.204603 0.331194 0.328839 0.340491 0.193155 0.190605 0.205784 0.232464 0.229480 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O O O O N N C C C C C C C C C C C -0.285459 -0.273056 -0.232006 -0.187502 -0.180926 -0.182663 -0.183876 0.021019 0.022957 0.298081 0.186678 0.178579 -0.155407 -0.139260 0.438511 0.434169 -0.147752 0.216940 0.178150 -0.007176 0.00000 -2.50934002e+00 6.00420389e-01 -5.14933430e-01 2.08547053e+02 -4.26679724e+00 1.86811301e+02 3.06595718e+01 4.10357037e-01 1.07028320e+02 -4.6028 -3.9866 -0.0007 0.0003 0.0004 4.2545 8.1554 17.8013 41.7836 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.9911 17.7451 41.7728 50.8227 52.2018 53.0377 74.0692 94.0010 114.5207 141.7445 154.5732 169.0626 195.6568 200.0521 235.3579 238.5682 293.3148 314.7860 321.0399 343.8886 355.8818 410.4530 462.2701 466.4951 476.9705 502.2328 509.5592 585.3579 635.1969 683.6025 686.6338 698.2455 724.9639 738.9397 747.4704 790.6104 807.8036 817.5003 867.6828 899.6365 925.1309 973.9523 980.0494 987.6990 992.7066 1001.0507 1036.4432 1067.8952 1082.4124 1088.1570 1099.4902 1114.5677 1129.8278 1141.9846 1206.6284 1207.6635 1210.2544 1233.0271 1252.2186 1253.9747 1260.1044 1337.8185 1357.3251 1379.9913 1383.4278 1391.4339 1406.0952 1406.6173 1435.4372 1453.3552 1459.9355 1460.2698 1462.4126 1479.2968 1493.0122 1589.2279 1617.3543 1638.1580 2916.2596 2925.7986 2970.3862 2973.2422 2996.8177 3034.5865 3094.8551 3104.1636 3109.5069 3179.6907 3192.7136 3200.6516 5.5309 4.7907 9.0551 15.5851 3.0866 3.4880 4.2474 6.3122 6.9652 12.7162 4.4158 3.3144 4.6187 4.6398 2.6866 1.5071 4.6235 5.5928 4.4342 8.4359 10.1656 2.8536 4.6111 5.5809 6.1151 7.0435 3.9167 4.7126 6.4521 12.1853 8.9361 2.8462 9.1568 6.5484 8.0679 2.9794 2.9214 1.1887 11.2119 5.0826 2.2298 1.4401 1.5995 6.2568 1.4033 2.5096 2.6638 1.4870 3.1249 1.9946 2.0132 3.8423 2.0907 1.6493 6.8374 3.6802 1.5743 1.2282 1.1572 1.7129 2.1069 1.2459 1.3695 10.5017 10.1653 1.2510 1.7189 3.5264 5.6864 1.1490 1.0419 1.0984 3.4501 1.0486 1.0795 8.1892 8.1313 10.8195 1.0564 1.0557 1.1042 1.1052 1.0359 1.0580 1.0991 1.1011 1.1082 1.0928 1.0928 1.0929 0.0002 0.0009 0.0093 0.0237 0.0050 0.0058 0.0137 0.0329 0.0538 0.1505 0.0622 0.0558 0.1042 0.1094 0.0877 0.0505 0.2344 0.3265 0.2693 0.5878 0.7586 0.2832 0.5806 0.7156 0.8197 1.0468 0.5992 0.9514 1.5338 3.3550 2.4823 0.8176 2.8355 2.1067 2.6558 1.0973 1.1232 0.4681 4.9734 2.4237 1.1244 0.8048 0.9052 3.5963 0.8148 1.4817 1.6860 0.9991 2.1571 1.3915 1.4339 2.8123 1.5724 1.2673 5.8653 3.1624 1.3586 1.1001 1.0691 1.5869 1.9711 1.3138 1.4865 11.7832 11.4626 1.4271 2.0024 4.1109 6.9033 1.4299 1.3084 1.3799 4.3473 1.3520 1.4177 12.1860 12.5321 17.1068 5.2931 5.3244 5.7404 5.7566 5.4815 5.7403 6.2025 6.2511 6.3132 6.5095 6.5630 6.5962 0.1456 0.0235 0.2092 0.0065 1.7345 0.9409 1.9587 3.2245 9.3292 5.1208 4.6481 1.1700 0.6640 1.3626 2.5453 1.9176 2.0085 8.9826 6.0007 0.4974 5.7071 3.0505 3.4833 0.3674 2.5699 4.1905 5.5647 0.1475 2.6146 42.5571 24.9222 43.5150 0.0015 10.0393 4.8983 7.0236 6.3202 1.7686 14.9761 27.3326 23.5703 15.8960 28.7275 1.2769 5.4364 35.0680 46.6738 118.4340 98.9082 29.3091 5.4338 260.4989 24.4446 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