Gaussian 09 GINC-KIMIK2031 CBGUSER 000125073 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.0773999999999 0 1 AuxInfo=1/0/N:13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:1.3,2.3,7.3,9.1,10.1,15.1/rA:26OOOOO1O1O1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s9;s10;s11;s12;s8;s13;s1;s2;s3;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21316.inp" -scrdir="/scratch/" chk=000125073.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000125073 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 9 22 10 23 12 24 14 26 13 14 15 11 15 20 10 11 16 12 17 13 18 14 19 21 25 1.4312 0.9718 1.4333 0.9727 1.4294 0.9727 1.3574 0.981 1.2284 1.2244 1.2243 1.44 1.3796 1.0162 1.5423 1.5366 1.097 1.5353 1.0962 1.5176 1.0956 1.5145 1.094 1.1046 1.1025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 12 14 11 11 15 1 1 1 10 10 11 2 2 2 9 9 12 8 8 8 9 9 13 3 3 3 10 10 14 5 5 11 4 4 6 7 7 8 1 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 22 23 24 26 15 20 20 10 11 16 11 16 16 9 12 17 12 17 17 9 13 18 13 18 18 10 14 19 14 19 19 11 21 21 6 12 12 8 25 25 107.699 107.6175 107.4252 111.902 123.4934 118.2631 118.2181 107.5883 108.453 107.9334 113.984 110.4466 108.2584 108.0889 107.7546 107.4183 114.906 109.94 108.4648 112.9401 104.9413 109.1664 112.0947 110.6036 106.7643 107.3918 105.8255 108.5749 112.8232 112.5997 109.3028 123.5405 119.7392 116.3596 122.8869 112.3655 124.7458 127.7642 121.7292 110.5061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 22 23 23 23 24 24 24 26 26 15 15 15 20 20 20 11 11 20 20 1 1 1 11 11 11 16 16 16 1 1 1 10 10 10 16 16 16 2 2 2 9 9 9 17 17 17 8 8 9 9 18 18 3 3 10 10 19 19 1 1 1 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 9 9 9 10 10 10 12 12 12 14 14 11 11 11 11 11 11 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 10 11 16 9 12 17 10 14 19 6 12 9 13 18 9 13 18 7 25 7 25 2 12 17 2 12 17 2 12 17 8 13 18 8 13 18 8 13 18 3 14 19 3 14 19 3 14 19 5 21 5 21 5 21 4 6 4 6 4 6 71.6994 -164.569 -47.4948 62.4514 -62.2826 -178.962 172.5302 -66.7214 50.5186 -0.2111 -179.7386 -124.0919 113.5183 -0.6111 57.7763 -64.6136 -178.743 -0.0029 -179.7487 178.1297 -1.6161 176.2104 -63.4351 59.2425 55.9151 176.2696 -61.0528 -66.2144 54.1401 176.8177 -61.0185 57.2742 176.2988 58.7906 177.0833 -63.8921 -177.884 -59.5913 59.4333 60.552 -55.671 -179.9792 -59.9865 -176.2095 59.4823 176.5469 60.3239 -63.9843 156.2658 -30.6643 33.3292 -153.6008 -87.9317 85.1382 174.9296 -4.5874 -67.918 112.5649 58.1799 -121.3371 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 156 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5758 LenP2D= 19438. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 1.86D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00213 0.00337 0.00465 0.00564 0.00791 0.00971 0.01325 0.01373 0.01651 0.01949 0.02157 0.03851 0.03977 0.04292 0.04445 0.04768 0.04950 0.05159 0.05363 0.05461 0.05789 0.06629 0.06960 0.07304 0.07658 0.08081 0.14238 0.15380 0.15950 0.16006 0.16019 0.16209 0.16300 0.16870 0.17612 0.18173 0.18310 0.18615 0.19338 0.21388 0.21764 0.22036 0.22405 0.23366 0.23792 0.25305 0.28519 0.30361 0.30869 0.32509 0.32784 0.33102 0.33474 0.33963 0.34103 0.34219 0.34464 0.38839 0.39987 0.41047 0.42934 0.44957 0.47321 0.49117 0.50788 0.51845 0.52800 0.53294 0.86612 0.90118 0.92182 RFO step: Lambda=-6.46580327D-08. 1 2 3 0.00146673 0.00000114 0.00000000 0.00000070 0.00000010 0.00000010 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 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 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 2.78521 1.87747 2.76838 1.87749 2.76869 1.88414 2.60596 1.88042 2.36255 2.36870 2.38677 2.77075 2.61080 1.93625 2.94132 2.90755 2.09441 2.92563 2.08305 2.91541 2.10099 2.87933 2.09106 2.11276 2.10310 1.87323 1.89064 1.89345 1.93422 2.13627 2.02461 2.12197 1.95748 1.85192 1.91186 1.96091 1.89384 1.88622 1.91530 1.95157 1.82701 1.91966 1.95412 1.89490 1.92944 1.93369 1.87705 1.95022 1.91625 1.85427 1.89175 1.90811 1.91249 1.95499 1.89917 1.89708 2.16260 2.13062 1.98986 2.17352 1.95974 2.14975 2.16765 2.15119 1.96434 1.30840 -2.82764 -0.79553 1.03080 -1.10429 3.13070 -2.25649 -0.12099 1.95645 -0.05957 3.10110 -2.43259 1.67882 -0.34073 0.68156 -1.49021 2.77342 -0.00797 3.13047 -3.12061 0.01783 -2.73130 -0.57735 1.53105 1.46749 -2.66175 -0.55335 -0.61697 1.53698 -2.63781 -0.73907 1.42322 -2.80721 1.40591 -2.71498 -0.66222 -2.78837 -0.62608 1.42668 1.30825 -0.79842 -2.89627 -0.82435 -2.93102 1.25431 -2.96801 1.20851 -0.88934 2.64384 -0.51312 0.48394 -2.67302 -1.60569 1.52054 3.10667 -0.01614 -1.07935 2.08101 1.01971 -2.10310 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00000 -0.00003 0.00005 0.00005 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00012 0.00000 0.00001 0.00000 0.00010 0.00008 -0.00016 0.00000 -0.00002 0.00009 0.00000 0.00001 0.00002 0.00000 0.00011 0.00002 -0.00001 0.00001 -0.00001 0.00008 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00013 0.00002 -0.00004 0.00007 -0.00002 0.00004 0.00000 0.00009 -0.00007 -0.00001 0.00006 -0.00002 -0.00007 0.00006 0.00007 -0.00013 0.00003 -0.00001 -0.00002 -0.00001 0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00007 -0.00003 -0.00007 -0.00005 0.00009 -0.00002 0.00001 0.00002 -0.00003 0.00004 0.00005 -0.00009 -0.00002 0.00004 -0.00002 -0.00152 -0.00143 -0.00155 -0.00041 -0.00054 -0.00047 -0.00025 -0.00027 -0.00036 -0.00017 -0.00017 -0.00046 -0.00044 -0.00042 0.00009 0.00011 0.00014 0.00022 0.00014 -0.00036 -0.00045 0.00101 0.00115 0.00113 0.00099 0.00114 0.00112 0.00104 0.00119 0.00117 -0.00027 -0.00027 -0.00026 -0.00017 -0.00017 -0.00016 -0.00019 -0.00020 -0.00019 0.00105 0.00106 0.00106 0.00090 0.00092 0.00091 0.00091 0.00093 0.00093 0.00025 0.00019 0.00026 0.00020 0.00021 0.00015 -0.00035 -0.00036 -0.00031 -0.00032 -0.00024 -0.00025 -0.00002 0.00006 0.00005 0.00005 0.00001 0.00003 -0.00008 0.00001 -0.00002 0.00007 0.00007 0.00003 -0.00004 -0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00000 0.00006 0.00000 0.00004 0.00001 0.00001 -0.00002 -0.00013 -0.00011 0.00010 0.00004 -0.00008 -0.00001 0.00013 -0.00012 0.00011 0.00012 -0.00004 0.00002 -0.00008 -0.00001 -0.00004 0.00013 -0.00011 0.00006 -0.00002 -0.00012 0.00003 0.00006 0.00002 0.00005 -0.00004 -0.00027 -0.00005 0.00019 0.00006 0.00008 -0.00001 0.00007 -0.00004 -0.00003 0.00002 0.00003 -0.00005 -0.00009 0.00000 0.00009 -0.00018 -0.00023 -0.00021 0.00094 0.00111 0.00108 -0.00052 -0.00064 -0.00056 -0.00021 -0.00005 -0.00148 -0.00145 -0.00145 -0.00020 -0.00017 -0.00017 0.00046 0.00040 -0.00089 -0.00094 0.00063 0.00050 0.00044 0.00061 0.00048 0.00041 0.00072 0.00060 0.00053 0.00006 0.00003 0.00003 -0.00004 -0.00007 -0.00007 -0.00010 -0.00013 -0.00013 -0.00072 -0.00052 -0.00060 -0.00061 -0.00041 -0.00049 -0.00059 -0.00039 -0.00048 -0.00034 -0.00025 -0.00023 -0.00014 -0.00027 -0.00018 0.00105 0.00121 0.00072 0.00088 0.00086 0.00101 -0.00014 0.00006 0.00005 0.00004 0.00011 0.00010 -0.00023 0.00001 -0.00005 0.00016 0.00006 0.00004 -0.00002 -0.00001 0.00011 0.00000 0.00000 -0.00004 0.00000 0.00015 -0.00001 0.00006 0.00000 0.00002 -0.00002 -0.00026 -0.00009 0.00006 0.00010 -0.00010 0.00002 0.00012 -0.00003 0.00004 0.00012 0.00002 0.00000 -0.00015 0.00006 0.00003 0.00000 -0.00009 0.00005 -0.00005 -0.00013 0.00005 0.00003 0.00000 0.00010 -0.00005 -0.00019 -0.00008 0.00012 0.00001 0.00017 -0.00003 0.00008 -0.00002 -0.00005 0.00006 0.00008 -0.00014 -0.00011 0.00004 0.00007 -0.00170 -0.00166 -0.00176 0.00053 0.00057 0.00061 -0.00076 -0.00091 -0.00092 -0.00038 -0.00022 -0.00194 -0.00189 -0.00187 -0.00011 -0.00005 -0.00004 0.00068 0.00054 -0.00125 -0.00139 0.00164 0.00166 0.00157 0.00159 0.00162 0.00153 0.00177 0.00179 0.00170 -0.00021 -0.00024 -0.00023 -0.00021 -0.00024 -0.00023 -0.00029 -0.00032 -0.00032 0.00033 0.00055 0.00046 0.00029 0.00051 0.00043 0.00032 0.00054 0.00045 -0.00009 -0.00007 0.00004 0.00006 -0.00006 -0.00003 0.00070 0.00084 0.00041 0.00056 0.00061 0.00076 2.78507 1.87753 2.76843 1.87753 2.76880 1.88424 2.60573 1.88042 2.36250 2.36886 2.38684 2.77079 2.61079 1.93624 2.94143 2.90755 2.09441 2.92558 2.08305 2.91556 2.10098 2.87939 2.09107 2.11278 2.10308 1.87297 1.89055 1.89351 1.93433 2.13617 2.02463 2.12209 1.95745 1.85196 1.91197 1.96093 1.89384 1.88607 1.91536 1.95160 1.82701 1.91957 1.95417 1.89485 1.92931 1.93374 1.87708 1.95023 1.91635 1.85422 1.89156 1.90803 1.91261 1.95501 1.89934 1.89705 2.16268 2.13060 1.98980 2.17358 1.95982 2.14961 2.16754 2.15123 1.96441 1.30670 -2.82930 -0.79728 1.03133 -1.10372 3.13131 -2.25725 -0.12190 1.95552 -0.05994 3.10088 -2.43453 1.67694 -0.34260 0.68145 -1.49027 2.77338 -0.00729 3.13101 -3.12186 0.01644 -2.72966 -0.57569 1.53262 1.46908 -2.66013 -0.55182 -0.61520 1.53877 -2.63611 -0.73928 1.42298 -2.80744 1.40571 -2.71522 -0.66245 -2.78866 -0.62640 1.42636 1.30857 -0.79787 -2.89581 -0.82406 -2.93051 1.25474 -2.96769 1.20905 -0.88889 2.64374 -0.51319 0.48398 -2.67295 -1.60575 1.52051 3.10737 -0.01530 -1.07894 2.08157 1.02033 -2.10234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000014 0.005651 0.001467 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.805642e-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 1 1 2 2 3 3 4 4 5 6 7 8 8 8 9 9 9 10 10 11 11 12 12 13 15 9 22 10 23 12 24 14 26 13 14 15 11 15 20 10 11 16 12 17 13 18 14 19 21 25 1.4739 0.9935 1.465 0.9935 1.4651 0.997 1.379 0.9951 1.2502 1.2535 1.263 1.4662 1.3816 1.0246 1.5565 1.5386 1.1083 1.5482 1.1023 1.5428 1.1118 1.5237 1.1065 1.118 1.1129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 9 10 12 14 11 11 15 1 1 1 10 10 11 2 2 2 9 9 12 8 8 8 9 9 13 3 3 3 10 10 14 5 5 11 4 4 6 7 7 8 1 2 3 4 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 22 23 24 26 15 20 20 10 11 16 11 16 16 9 12 17 12 17 17 9 13 18 13 18 18 10 14 19 14 19 19 11 21 21 6 12 12 8 25 25 107.3279 108.326 108.4866 110.8228 122.3993 116.0017 121.5798 112.1552 106.1073 109.5413 112.3518 108.5089 108.0726 109.7389 111.8165 104.6798 109.9884 111.9627 108.5698 110.5485 110.7924 107.547 111.7396 109.793 106.2418 108.3894 109.3265 109.5776 112.0129 108.8144 108.6948 123.9077 122.0758 114.0104 124.5337 112.285 123.1718 124.1972 123.2542 112.5484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 22 23 23 23 24 24 24 26 26 15 15 15 20 20 20 11 11 20 20 1 1 1 11 11 11 16 16 16 1 1 1 10 10 10 16 16 16 2 2 2 9 9 9 17 17 17 8 8 9 9 18 18 3 3 10 10 19 1 1 1 2 2 2 3 3 3 4 4 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 9 9 9 10 10 10 12 12 12 14 14 11 11 11 11 11 11 15 15 15 15 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 10 11 16 9 12 17 10 14 19 6 12 9 13 18 9 13 18 7 25 7 25 2 12 17 2 12 17 2 12 17 8 13 18 8 13 18 8 13 18 3 14 19 3 14 19 3 14 19 5 21 5 21 5 21 4 6 4 6 4 74.9656 -162.0118 -45.5803 59.0607 -63.2712 179.3759 -129.2873 -6.932 112.0961 -3.4131 177.6799 -139.3772 96.1894 -19.5222 39.0505 -85.383 158.9054 -0.4566 179.3626 -178.7977 1.0216 -156.4919 -33.0797 87.7225 84.081 -152.5068 -31.7046 -35.3498 88.0624 -151.1354 -42.3455 81.5447 -160.8411 80.553 -155.5568 -37.9426 -159.7619 -35.8717 81.7426 74.957 -45.7461 -165.9442 -47.232 -167.9351 71.8668 -170.0542 69.2427 -50.9554 151.4806 -29.3997 27.7278 -153.1525 -91.9992 87.1205 177.9994 -0.9249 -61.8424 119.2333 58.4254 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.0773999999999 AuxInfo=1/0/N:13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:1.3,2.3,7.3,9.1,10.1,15.1/rA:26OOOOO1O1O1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s9;s10;s11;s12;s8;s13;s1;s2;s3;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.644440 0.000000 3.557077 2.766034 0.000000 4.708148 3.507817 3.573031 0.000000 3.103658 4.860165 5.254572 7.345988 0.000000 5.414780 3.383094 2.629884 2.268587 7.510586 0.000000 4.997201 3.721242 6.271773 6.190311 5.001104 6.897645 0.000000 2.892087 3.473541 5.232610 5.447686 3.490696 6.407832 2.339019 0.000000 1.431163 2.409480 2.954854 4.463764 2.887287 4.800400 4.098278 2.481896 0.000000 2.400185 1.433253 2.389973 3.023508 4.404322 3.462833 4.144225 3.038480 1.542300 0.000000 2.408676 2.916430 4.342282 5.485652 2.423287 5.957124 2.933315 1.439996 1.536647 2.581990 0.000000 2.995391 2.398601 1.429351 2.387688 5.348347 2.430349 5.651005 4.492582 2.594245 1.535274 3.965797 0.000000 2.883103 4.338402 5.311089 6.845027 1.228445 7.262407 3.876241 2.345972 2.533518 3.923978 1.517599 5.127733 0.000000 4.396335 2.866246 2.348964 1.357428 6.762710 1.224351 6.184666 5.436895 3.935477 2.540629 5.119106 1.514547 6.431788 0.000000 4.204253 3.793786 6.063623 5.816009 4.595479 6.823054 1.224268 1.379634 3.604590 3.772118 2.483873 5.275924 3.397324 5.936791 0.000000 2.053915 2.720776 2.611185 5.012318 2.668826 4.873816 4.787782 3.400972 1.097032 2.182723 2.149667 2.816780 2.754614 4.214386 4.474583 0.000000 2.645954 2.048516 3.332799 2.727046 4.918278 3.851631 3.873746 2.742123 2.175642 1.096175 2.843934 2.150513 4.227509 2.773652 3.321233 3.085567 0.000000 3.363726 2.641706 4.478325 5.746836 2.895363 5.939522 2.514906 2.075990 2.178619 2.874601 1.095560 4.279664 2.112457 5.271987 2.563660 2.486881 3.258816 0.000000 2.733106 3.371316 2.058179 2.645775 5.470203 3.127935 6.259918 4.757923 2.886013 2.201091 4.335800 1.093999 5.320633 2.141519 5.694923 3.169024 2.546203 4.874538 0.000000 2.674675 4.137764 5.541114 5.523976 3.729642 6.733487 3.206561 1.016156 2.793532 3.386262 2.119417 4.672341 2.678285 5.656284 2.064388 3.780098 2.928962 2.987665 4.707502 0.000000 3.720327 5.125185 6.357300 7.589251 2.018738 8.174874 3.789028 2.491474 3.495518 4.768238 2.238683 6.066361 1.104559 7.304532 3.279845 3.839590 4.889045 2.702783 6.239950 2.737041 0.000000 0.971803 3.935513 3.115080 4.574732 3.640277 5.104803 5.845480 3.830528 1.959154 2.640366 3.237416 2.700079 3.672224 4.143547 5.106622 2.214148 3.039499 4.084294 2.206484 3.617134 4.579732 0.000000 3.885325 0.972670 2.383178 4.072094 4.729206 3.415026 4.325576 4.065970 2.572996 1.960655 3.191697 2.560856 4.428951 3.144321 4.491652 2.467054 2.849294 2.797269 3.568362 4.757727 5.315192 4.046194 0.000000 4.166219 3.676954 0.972696 3.767821 5.992939 2.619119 7.217569 6.105205 3.798821 3.233332 5.247049 1.954963 6.142779 2.543268 6.969678 3.427009 4.067109 5.436587 2.234749 6.328877 7.202328 3.542355 3.303484 0.000000 4.728422 4.631548 6.825238 6.090871 5.392886 7.395301 2.033270 2.045657 4.390095 4.456088 3.397797 5.876002 4.178016 6.436316 1.102547 5.353297 3.779402 3.637785 6.175135 2.250687 3.906454 5.631670 5.417054 7.683300 0.000000 5.686750 4.166136 4.293674 0.980977 8.277597 2.391068 6.776790 6.265252 5.390539 3.905937 6.352749 3.260083 7.752190 1.948937 6.491812 5.910208 3.591997 6.529923 3.555002 6.372290 8.474375 5.547778 4.709511 4.395107 6.715862 0.000000 0.8959083 0.3534972 0.2929225 -18.77309 -18.74692 -14.04009 -10.05533 -10.00134 -9.99777 -9.99581 -9.97751 -9.97688 -9.96342 -1.05886 -0.99601 -0.98890 -0.97652 -0.97292 -0.96661 -0.95694 -0.87509 -0.73765 -0.72112 -0.66055 -0.60620 -0.57838 -0.56657 -0.54924 -0.52236 -0.50973 -0.49951 -0.48215 -0.46502 -0.45552 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22.34465 22.41323 22.45500 22.50783 22.56381 22.61485 22.64600 31.44391 41.43007 41.47434 41.49777 41.49870 41.50536 41.51932 41.53424 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83283 -18.79578 -18.78582 -18.78546 -18.77952 -18.77309 -18.74692 -14.04009 -10.05533 -10.00134 -9.99777 -9.99581 -9.97751 -9.97688 -9.96342 -1.05886 -0.99601 -0.98890 -0.97652 -0.97292 -0.96661 -0.95694 -0.87509 -0.73765 -0.72112 -0.66055 -0.60620 -0.57838 -0.56657 -0.54924 -0.52236 -0.50973 -0.49951 -0.48215 -0.46502 -0.45552 -0.43137 -0.43037 -0.41782 -0.40819 -0.39554 -0.38556 -0.37682 -0.36082 -0.36022 -0.35890 -0.34103 -0.32948 -0.31800 -0.30051 -0.29596 -0.26420 -0.26197 -0.25653 -0.24460 -0.23059 -0.21726 -0.21361 -0.08749 -0.06665 -0.02716 -0.00083 0.01706 0.02230 0.05724 0.06618 0.08828 0.10365 0.10480 0.11330 0.12590 0.12987 0.13706 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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 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 H 1S 2S 17 H 1S 2S 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 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 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 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 H 1S|2S|17 H 1S|2S|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 1.13226 0.85954 0.93862 0.90916 1.19265 1.18664 1.09211 0.42156 0.37213 0.34600 1.13228 0.85950 0.94329 0.91015 1.34948 1.14740 0.96821 0.52458 0.37826 0.19620 1.13227 0.85955 0.93965 0.90666 1.17150 1.14366 1.15473 0.37285 0.36110 0.39513 1.13228 0.85946 0.95033 0.86712 1.18087 1.11049 1.18863 0.39565 0.31286 0.40296 1.13253 0.85914 0.98159 0.84445 1.34535 1.08776 0.94206 0.43386 0.20213 0.32872 1.13251 0.85917 0.97849 0.83811 1.10723 1.18617 1.09658 0.29056 0.40987 0.29670 1.13249 0.85923 0.97567 0.84139 1.03177 1.25283 1.11018 0.37357 0.40260 0.23645 1.15915 0.83119 0.82865 0.67134 1.16938 0.97701 0.98301 0.48134 0.09064 0.14955 1.17439 0.81400 0.74340 0.59346 0.88700 0.90734 0.77814 0.06109 0.15139 0.07784 1.17440 0.81393 0.74508 0.55342 0.87177 0.89496 0.80453 0.01671 0.14183 0.09811 1.17423 0.81402 0.73564 0.57510 0.88485 0.85528 0.91364 -0.00106 0.01436 0.16139 1.17434 0.81396 0.74500 0.57873 0.90998 0.84303 0.84499 0.10814 0.13072 0.10775 1.17467 0.81385 0.80506 0.48030 0.95040 0.86260 0.66450 0.15015 0.05502 0.15142 1.17457 0.81385 0.81112 0.18965 0.87316 0.80330 0.79016 0.14128 0.13894 0.11024 1.17450 0.81429 0.79892 0.33217 0.74133 0.87272 0.92365 0.16626 0.12674 0.10524 0.51560 0.20029 0.51560 0.19587 0.50205 0.17941 0.51901 0.24065 0.49274 0.18092 0.51429 0.28759 0.49614 0.14429 0.48986 0.15197 0.49184 0.13429 0.51836 0.31838 0.47475 0.13099 -2.7871 1.6884 -4.9136 5.8959 -84.3673 -95.5001 -86.7595 -5.6900 2.8263 7.2351 4.5083 -6.6245 2.1162 -5.6900 2.8263 7.2351 -16.1833 9.1372 9.6861 -78.3812 -19.6572 -59.7740 8.0983 1.1472 -32.8446 9.7433 -3007.9528 -1126.0894 -358.8574 25.0677 116.1912 -8.4596 32.4199 -11.4357 1.5706 -693.8137 -584.8031 -239.4063 69.5975 -33.5184 -0.3390 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 0 210.0773999999999 AuxInfo=1/0/N:13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:1.3,2.3,7.3,9.1,10.1,15.1/rA:26OOOOO1O1O1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s9;s10;s11;s12;s8;s13;s1;s2;s3;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743467 0.000000 2.813477 3.054214 0.000000 4.894011 3.328876 3.670749 0.000000 3.485131 4.509200 5.118784 7.263454 0.000000 5.133952 3.515405 2.715009 2.330802 7.310476 0.000000 4.872087 4.918050 6.719138 6.265488 4.814358 7.766065 0.000000 2.660547 4.208159 4.977316 5.490612 3.616107 6.605104 2.337836 0.000000 1.473872 2.471626 2.788311 4.462557 2.896636 4.756304 4.198279 2.469974 0.000000 2.514990 1.464964 2.444301 2.976639 4.286890 3.523453 4.449469 3.210190 1.556479 0.000000 2.407883 3.236049 4.319116 5.353456 2.468827 6.065261 2.883576 1.466218 1.538607 2.571263 0.000000 2.762152 2.495739 1.465128 2.411816 5.345983 2.445962 5.785691 4.273063 2.543007 1.548175 3.866269 0.000000 3.131614 4.337770 5.191443 6.805766 1.250206 7.242490 3.641685 2.477074 2.550655 3.896463 1.542767 5.089817 0.000000 4.280286 2.873865 2.438402 1.379014 6.644870 1.253462 6.626102 5.486756 3.899447 2.546910 5.097571 1.523676 6.397931 0.000000 4.005969 4.906685 6.134786 5.947981 4.603204 7.410989 1.263025 1.381577 3.678465 4.084979 2.495866 5.228914 3.374769 6.229559 0.000000 2.119772 2.533119 2.766990 5.050430 2.435268 4.884549 4.948752 3.384607 1.108314 2.178587 2.157241 3.009899 2.595788 4.268994 4.576502 0.000000 3.028365 2.044419 3.385702 2.745556 4.828697 4.005736 3.777222 2.892776 2.218348 1.102305 2.667766 2.167687 4.176473 2.853677 3.451351 3.068661 0.000000 3.361388 2.893281 4.768452 5.249550 2.966767 6.101523 2.460234 2.090173 2.182182 2.660163 1.111798 4.162896 2.139090 5.145202 2.571703 2.643969 2.571129 0.000000 2.583545 3.422056 2.111287 2.663165 5.700715 3.144957 5.760285 4.074600 2.867471 2.173996 4.038314 1.106543 5.294229 2.151011 5.009251 3.569960 2.428985 4.498424 0.000000 2.222322 4.660231 4.781335 5.556025 3.968806 6.582499 3.253168 1.024618 2.625319 3.438176 2.125291 4.162604 2.963298 5.474311 2.107426 3.577714 3.223484 2.976345 3.743805 0.000000 3.884107 5.292605 6.199239 7.589646 2.073050 8.224462 3.416164 2.612259 3.504649 4.788849 2.243615 5.997561 1.118026 7.307143 3.179342 3.692829 4.883417 2.720805 6.075838 3.110860 0.000000 0.993515 3.913571 2.174870 4.915117 3.929951 4.731500 5.818510 3.647818 2.007893 2.796889 3.252191 2.579669 3.850384 4.069359 4.983707 2.277168 3.523358 4.130437 2.480060 3.185705 4.689247 0.000000 3.833885 0.993524 2.743877 3.909904 4.341974 3.477555 5.664722 4.752126 2.630392 2.012083 3.609296 2.696509 4.447700 3.131505 5.608165 2.282796 2.875376 3.416239 3.727326 5.124607 5.496752 3.802708 0.000000 3.806522 3.470319 0.997043 3.706812 5.957447 2.136810 7.561147 5.924462 3.718205 3.156453 5.237023 2.016701 6.107514 2.342184 7.033086 3.594985 4.051343 5.586845 2.711851 5.749435 7.140962 3.120106 3.058331 0.000000 4.488342 5.787574 6.713003 6.336570 5.496753 7.946511 2.091743 2.080035 4.462137 4.813604 3.444186 5.748537 4.265757 6.723919 1.112915 5.435265 4.101917 3.654323 5.328307 2.350092 3.952633 5.450846 6.511018 7.610514 0.000000 5.866653 3.963665 4.400866 0.995074 8.133546 2.446165 7.038686 6.433776 5.386290 3.866227 6.265390 3.288134 7.709982 1.966582 6.812586 5.898576 3.641780 6.072293 3.589895 6.534219 8.504156 5.839254 4.493223 4.249766 7.192970 0.000000 0.9021103 0.3369320 0.2862238 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= 168 168 168 169 169 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 6328 NPrTT= 32733 LenC2= 5746 LenP2D= 19335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.77D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -853.242555450337 -853.334788533737 -0.092233083400 -853.462133997346 -0.127345463609 -852.539167868710 0.922966128636 -853.526363769648 -0.987195900938 -853.613507942307 -0.087144172659 -853.618301320738 -0.004793378431 -853.618605500574 -0.000304179836 -853.618676228379 -0.000070727805 -853.618685696179 -0.000009467800 -853.618623456585 0.000062239594 -853.618623663247 -0.000000206662 -853.618623674829 -0.000000011582 -853.618623718487 -0.000000043658 -853.618623731944 -0.000000013457 -853.618623732259 -0.000000000316 -853.618623732276 -0.000000000016 -853.618623732275 0.000000000001 -853.618623732 18 8.509822008343e+02 -4.163786838297e+03 1.379915502953e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.09653342e+00 6.64255628e-01 -1.93314225e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 8 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.016194357 -0.000306261 -0.026257578 0.001822867 -0.025351157 0.004871390 0.019666824 0.015994960 0.014711347 0.012511532 -0.008347596 -0.025458862 -0.001760373 0.036438125 0.005545531 -0.025650597 0.003487785 0.024927775 -0.000252178 -0.011056491 0.048086811 -0.004898172 -0.016297974 -0.002874903 -0.009422565 0.001605441 0.008758275 0.005309960 -0.004661909 0.003598178 0.000419470 0.004761959 -0.013451706 0.001042835 0.005560077 -0.003818033 0.002391417 -0.003893722 0.014428860 0.012212888 -0.005269024 -0.008475812 0.001115800 0.005916619 -0.042877192 -0.001176961 0.001613174 0.011054583 0.001545308 -0.003542865 -0.001683466 -0.003233857 -0.007087798 0.005609468 0.001588245 -0.003152464 -0.015596896 -0.002112535 0.002316820 -0.005224518 0.004577043 -0.009394167 -0.006499515 -0.006566334 0.013342895 -0.005484519 -0.005882551 0.010395215 0.015100536 -0.012934796 0.008916899 0.007499434 0.001839092 -0.004631344 -0.008642232 -0.008346718 -0.007357196 0.002153044 0.048086811 0.013110874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -853.653102071347 -853.653227182880 -0.000125111533 -853.653225734767 0.000001448114 -853.653228706652 -0.000002971886 -853.653042617075 0.000186089577 -853.653041672671 0.000000944404 -853.653042889045 -0.000001216374 -853.653042884316 0.000000004729 -853.653042894233 -0.000000009917 -853.653042894606 -0.000000000373 -853.653042894714 -0.000000000108 -853.653042894722 -0.000000000008 -853.653042895 12 8.500167148062e+02 -4.137072709348e+03 1.367045372711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113383071. IVT= 109418 IEndB= 109418 NGot= 939524096 MDV= 828729798 LenX= 828729798 LenY= 828699773 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= 14878 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.848776 -18.807244 -18.800914 -18.787208 -18.786349 -18.784741 -18.748310 -14.044000 -10.075202 -10.007158 -10.003769 -9.999146 -9.983257 -9.980755 -9.966899 -1.058385 -0.987445 -0.979731 -0.971112 -0.958464 -0.952369 -0.949660 -0.863347 -0.741101 -0.718259 -0.657309 -0.602497 -0.576213 -0.573565 -0.539485 -0.526037 -0.494701 -0.489335 -0.477047 -0.467874 -0.457254 -0.441174 -0.430814 -0.413168 -0.401372 -0.392983 -0.383770 -0.378412 -0.363393 -0.358789 -0.354477 -0.337173 -0.334118 -0.323388 -0.313079 -0.305876 -0.278633 -0.272225 -0.260322 -0.248407 -0.238303 -0.216803 -0.215772 -0.093392 -0.086002 -0.039194 0.003763 0.009476 0.019076 0.059228 0.072508 0.082763 0.097452 0.097897 0.105065 0.110312 0.117107 0.126492 0.133262 0.142362 0.147327 0.161418 0.180675 0.187429 0.198563 0.208062 0.219887 0.236942 0.253855 0.263942 0.278880 0.283135 0.286878 0.300997 0.317623 0.329782 0.337354 0.353283 0.372577 0.379970 0.386166 0.391068 0.399281 0.408992 0.428257 0.442407 0.445756 0.458683 0.485424 0.495765 0.500154 0.526437 0.553724 0.577558 0.580952 0.592731 0.600719 0.601983 0.631275 0.648765 0.658732 0.700194 0.706393 0.718226 0.738092 0.746946 0.762520 0.766397 0.779821 0.805434 0.812028 0.833841 0.837901 0.853987 0.870308 0.884251 0.897152 0.910152 0.922893 0.948252 0.987313 0.990072 1.018144 1.039777 1.048074 1.071254 1.081188 1.109999 1.137056 1.153960 1.183417 1.188346 1.242879 1.349555 1.442675 1.563296 1.614804 1.628672 1.655009 1.696592 1.730658 1.764090 22.328727 22.391968 22.436079 22.495906 22.551536 22.615946 22.633634 31.435699 41.421877 41.467983 41.476159 41.484965 41.507458 41.510785 41.517513 29.115789 29.117316 29.118490 29.118047 29.117179 29.117973 29.118322 22.045723 15.956432 15.958207 15.955641 15.957230 15.958404 15.958547 15.956077 2.504126 2.575335 2.650657 2.622680 2.494860 2.662139 2.596586 2.147414 1.830375 1.723175 1.760731 1.818268 1.734497 1.707862 1.499272 1.628093 1.516607 1.400813 1.544238 1.750721 1.777033 1.985936 1.650663 1.661286 1.754580 1.981153 1.714723 2.050434 2.016719 2.258326 1.688821 1.984475 2.052522 2.153680 2.389929 2.274793 2.416487 2.314114 2.191208 2.161041 2.316773 2.263097 2.212742 2.029731 2.356825 2.120941 1.778306 1.579053 2.009862 1.764233 1.353823 1.640240 2.080376 1.590969 1.829235 1.671562 2.045446 1.718629 1.754724 1.662605 2.225210 1.865310 1.635063 1.335288 1.822431 1.723771 1.890731 1.967538 2.408983 2.114015 1.514369 1.553662 1.893426 2.175204 2.142753 1.773525 1.761857 1.754424 1.728032 1.806994 2.262857 1.923088 1.873728 1.761903 2.306758 2.188485 2.808950 2.248153 2.990458 2.514184 3.281552 2.090745 2.734357 2.534328 2.239266 2.320714 2.565065 2.238473 2.454936 2.460248 2.429444 2.701562 2.718444 2.633945 2.575451 2.858451 2.573466 2.682719 2.620390 2.991098 2.761674 2.870119 3.033806 2.821250 2.853523 2.852815 2.803143 2.749460 3.056252 2.771593 2.861604 2.880035 2.956507 2.914900 2.742948 2.896264 2.784705 2.724623 2.810782 2.734001 3.146044 2.873428 3.116825 3.281586 3.643126 4.867956 4.906764 4.972414 5.055049 5.017476 4.895061 4.849680 57.410972 57.398749 57.406489 57.404978 57.397862 57.391622 57.378187 80.075503 105.854065 105.847013 105.847766 105.847880 105.845235 105.846801 105.847086 8.500167148062D+02 PT3048.700S 2017-07-18T11:06:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O O N C C C C C C C H H H H H H H H H H H -0.450668 -0.409365 -0.437087 -0.400642 -0.157594 -0.195385 -0.216173 -0.341273 -0.188045 -0.114740 -0.127444 -0.256638 -0.107977 0.153722 -0.055813 0.284109 0.288523 0.318548 0.240342 0.326344 0.198115 0.359576 0.358178 0.373867 0.163263 0.394258 0.00000 -18.78474 -18.74831 -14.04400 -10.07520 -10.00716 -10.00377 -9.99915 -9.98326 -9.98076 -9.96690 -1.05839 -0.98744 -0.97973 -0.97111 -0.95846 -0.95237 -0.94966 -0.86335 -0.74110 -0.71826 -0.65731 -0.60250 -0.57621 -0.57357 -0.53948 -0.52604 -0.49470 -0.48933 -0.47705 -0.46787 -0.45725 -0.44117 -0.43081 -0.41317 -0.40137 -0.39298 -0.38377 -0.37841 -0.36339 -0.35879 -0.35448 -0.33717 -0.33412 -0.32339 -0.31308 -0.30588 -0.27863 -0.27223 -0.26032 -0.24841 -0.23830 -0.21680 -0.21577 -0.09339 -0.08600 -0.03919 0.00376 0.00948 0.01908 0.05923 0.07251 0.08276 0.09745 0.09790 0.10506 0.11031 0.11711 0.12649 0.13326 0.14236 0.14733 0.16142 0.18067 0.18743 0.19856 0.20806 0.21989 0.23694 0.25385 0.26394 0.27888 0.28314 0.28688 0.30100 0.31762 0.32978 0.33735 0.35328 0.37258 0.37997 0.38617 0.39107 0.39928 0.40899 0.42826 0.44241 0.44576 0.45868 0.48542 0.49576 0.50015 0.52644 0.55372 0.57756 0.58095 0.59273 0.60072 0.60198 0.63128 0.64877 0.65873 0.70019 0.70639 0.71823 0.73809 0.74695 0.76252 0.76640 0.77982 0.80543 0.81203 0.83384 0.83790 0.85399 0.87031 0.88425 0.89715 0.91015 0.92289 0.94825 0.98731 0.99007 1.01814 1.03978 1.04807 1.07125 1.08119 1.11000 1.13706 1.15396 1.18342 1.18835 1.24288 1.34955 1.44268 1.56330 1.61480 1.62867 1.65501 1.69659 1.73066 1.76409 22.32873 22.39197 22.43608 22.49591 22.55154 22.61595 22.63363 31.43570 41.42188 41.46798 41.47616 41.48497 41.50746 41.51078 41.51751 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 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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 H 1S 2S 17 H 1S 2S 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 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 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 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 H 1S|2S|17 H 1S|2S|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 1.13230 0.85952 0.93790 0.92359 1.23057 1.14924 1.07047 0.45876 0.36826 0.36028 1.13237 0.85944 0.94847 0.91359 1.32531 1.10977 0.99989 0.51758 0.32675 0.28114 1.13230 0.85954 0.93789 0.91475 1.12031 1.01131 1.31887 0.37602 0.31466 0.51257 1.13234 0.85939 0.95466 0.88298 1.16301 1.04148 1.24862 0.37399 0.24969 0.48525 1.13258 0.85911 0.98338 0.85782 1.34715 1.04008 0.96895 0.44308 0.24391 0.30336 1.13255 0.85915 0.97740 0.85817 1.12441 1.21762 1.02898 0.28820 0.40276 0.35368 1.13255 0.85920 0.97559 0.86217 1.04388 1.19462 1.13075 0.38824 0.38493 0.28975 1.15919 0.83119 0.82968 0.68300 1.13978 0.99960 0.97161 0.43291 0.13596 0.16000 1.17445 0.81399 0.73993 0.60996 0.88208 0.88957 0.77314 0.06267 0.11852 0.08149 1.17446 0.81399 0.74526 0.55286 0.86536 0.96331 0.71579 0.02718 0.22178 0.03035 1.17429 0.81403 0.73261 0.60475 0.88141 0.90671 0.84025 0.01254 0.07914 0.07728 1.17439 0.81401 0.74258 0.58892 0.88874 0.71957 0.96385 0.07279 0.01840 0.24614 1.17473 0.81387 0.80534 0.48319 0.95782 0.79878 0.69047 0.14821 0.06737 0.13761 1.17465 0.81390 0.80952 0.22347 0.89636 0.80059 0.73369 0.12290 0.09201 0.15618 1.17456 0.81432 0.79904 0.35826 0.74102 0.83033 0.93470 0.16896 0.11046 0.11841 0.50808 0.23027 0.51433 0.20430 0.49686 0.19251 0.50692 0.21591 0.48198 0.16855 0.50743 0.29882 0.47029 0.13295 0.48372 0.17093 0.46563 0.14701 0.51039 0.31174 0.46805 0.13230 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 O O O O O O O N C C C C C C C H H H H H H H H H H H -0.490898 -0.414315 -0.498241 -0.391398 -0.179413 -0.242927 -0.261686 -0.342901 -0.145787 -0.110344 -0.123006 -0.229400 -0.077375 0.176724 -0.050072 0.261654 0.281371 0.310634 0.277172 0.349472 0.193749 0.396757 0.345346 0.387362 0.177870 0.399654 0.00000 -1.40810735e+00 1.95342767e-01 -1.40336539e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5791 0.4965 -3.5670 5.0774 -88.6044 -98.1897 -84.9958 6.6136 -5.5136 3.3559 1.9923 -7.5931 5.6008 6.6136 -5.5136 3.3559 -28.1743 9.5696 -0.5164 -73.0020 -29.4392 -32.7640 2.7716 -7.3341 -12.3685 0.0345 -3220.4655 -1083.2859 -418.4410 327.6648 -6.3490 175.8609 -76.4207 -31.0255 -48.4349 -742.9461 -600.2960 -236.4047 -28.8753 -58.4782 -19.3473 0 -853.6530429 8.25E-9 2.423E-5 1.4812026,-5.6452597,4.1640571,4.9170717,-4.0992311,2.4950472 C01 [X(C7H11N1O7)] -1.4081073 0.1953428 -1.4033654 @ -0.000010633 -0.000004263 0.000011356 0.000017128 -0.000026685 0.000008135 0.000032863 -0.000030310 0.000017116 -0.000004004 0.000049186 -0.000000013 0.000016473 -0.000019445 -0.000015209 -0.000036763 0.000035225 0.000008726 0.000010640 -0.000017640 0.000034635 -0.000059145 -0.000044649 -0.000038885 -0.000000192 0.000024345 -0.000038160 -0.000000503 0.000006914 0.000006948 -0.000003263 -0.000007703 0.000033776 0.000006759 0.000008253 -0.000040580 -0.000000991 0.000017860 0.000049930 0.000035276 -0.000093566 -0.000008553 0.000017793 0.000054359 -0.000054681 0.000014388 -0.000008089 0.000016374 -0.000013874 -0.000001080 -0.000009914 0.000006390 0.000001584 -0.000006960 -0.000003136 0.000003952 0.000002217 0.000017318 0.000018087 0.000006654 0.000001502 0.000001970 0.000002699 -0.000013168 0.000009586 0.000018138 -0.000019273 0.000005880 -0.000006509 -0.000013026 0.000017813 0.000006962 -0.000003202 0.000001710 0.000001759 0.000004642 -0.000003294 -0.000005962 210.0773999999999 AuxInfo=1/0/N:13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:1.3,2.3,7.3,9.1,10.1,15.1/rA:26OOOOO1O1O1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s9;s10;s11;s12;s8;s13;s1;s2;s3;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000125073 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C7H11NO7)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.0773999999999 0 1 AuxInfo=1/0/N:13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:1.3,2.3,7.3,9.1,10.1,15.1/rA:26OOOOO1O1O1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s9;s10;s11;s12;s8;s13;s1;s2;s3;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22672.inp" -scrdir="/scratch/" chk=000125073-Freq.chk nprocshared=4 mem=3GB #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 000125073 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 16 16 16 16 16 16 16 14 12 12 12 12 12 12 12 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 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 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000151 0.000053 0.057894 0.016695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.967596e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1066.3575968165 172 404 172 58 58 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 26 26 26 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 0 210.0773999999999 AuxInfo=1/0/N:13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:1.3,2.3,7.3,9.1,10.1,15.1/rA:26OOOOO1O1O1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s9;s10;s11;s12;s8;s13;s1;s2;s3;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.743466 0.000000 2.813477 3.054213 0.000000 4.894011 3.328876 3.670749 0.000000 3.485132 4.509199 5.118784 7.263454 0.000000 5.133952 3.515405 2.715009 2.330801 7.310476 0.000000 4.872087 4.918050 6.719137 6.265488 4.814358 7.766065 0.000000 2.660546 4.208158 4.977315 5.490612 3.616107 6.605104 2.337837 0.000000 1.473872 2.471626 2.788311 4.462557 2.896635 4.756304 4.198279 2.469974 0.000000 2.514990 1.464963 2.444300 2.976639 4.286890 3.523453 4.449470 3.210190 1.556479 0.000000 2.407884 3.236049 4.319116 5.353456 2.468828 6.065261 2.883576 1.466218 1.538608 2.571264 0.000000 2.762152 2.495739 1.465128 2.411815 5.345983 2.445962 5.785691 4.273063 2.543008 1.548175 3.866270 0.000000 3.131613 4.337770 5.191442 6.805766 1.250206 7.242489 3.641685 2.477074 2.550654 3.896463 1.542767 5.089817 0.000000 4.280286 2.873864 2.438401 1.379014 6.644869 1.253462 6.626102 5.486755 3.899447 2.546910 5.097571 1.523675 6.397930 0.000000 4.005970 4.906685 6.134786 5.947981 4.603204 7.410989 1.263025 1.381578 3.678466 4.084979 2.495866 5.228915 3.374769 6.229559 0.000000 2.119772 2.533119 2.766990 5.050430 2.435267 4.884549 4.948752 3.384606 1.108314 2.178588 2.157241 3.009900 2.595787 4.268994 4.576502 0.000000 3.028366 2.044418 3.385702 2.745555 4.828697 4.005735 3.777222 2.892776 2.218349 1.102305 2.667766 2.167687 4.176473 2.853677 3.451352 3.068661 0.000000 3.361388 2.893281 4.768452 5.249550 2.966767 6.101523 2.460233 2.090173 2.182182 2.660163 1.111798 4.162896 2.139090 5.145202 2.571703 2.643969 2.571130 0.000000 2.583546 3.422056 2.111287 2.663165 5.700716 3.144957 5.760285 4.074600 2.867471 2.173996 4.038315 1.106543 5.294229 2.151011 5.009252 3.569961 2.428985 4.498424 0.000000 2.222322 4.660230 4.781335 5.556025 3.968806 6.582499 3.253168 1.024618 2.625320 3.438175 2.125291 4.162604 2.963298 5.474311 2.107426 3.577713 3.223485 2.976344 3.743805 0.000000 3.884107 5.292605 6.199239 7.589647 2.073050 8.224462 3.416165 2.612260 3.504650 4.788850 2.243615 5.997562 1.118027 7.307144 3.179343 3.692829 4.883418 2.720806 6.075839 3.110861 0.000000 0.993515 3.913570 2.174871 4.915117 3.929951 4.731500 5.818509 3.647817 2.007893 2.796889 3.252191 2.579670 3.850383 4.069359 4.983707 2.277168 3.523358 4.130437 2.480060 3.185704 4.689247 0.000000 3.833885 0.993524 2.743877 3.909904 4.341973 3.477555 5.664722 4.752126 2.630392 2.012083 3.609296 2.696509 4.447699 3.131505 5.608166 2.282796 2.875376 3.416239 3.727326 5.124606 5.496752 3.802708 0.000000 3.806521 3.470318 0.997043 3.706812 5.957446 2.136810 7.561147 5.924461 3.718204 3.156452 5.237023 2.016700 6.107513 2.342184 7.033086 3.594985 4.051342 5.586844 2.711851 5.749435 7.140962 3.120106 3.058331 0.000000 4.488343 5.787574 6.713003 6.336570 5.496754 7.946511 2.091743 2.080036 4.462137 4.813604 3.444186 5.748537 4.265757 6.723919 1.112915 5.435265 4.101917 3.654323 5.328308 2.350093 3.952634 5.450846 6.511018 7.610514 0.000000 5.866653 3.963665 4.400866 0.995074 8.133545 2.446164 7.038685 6.433775 5.386289 3.866226 6.265390 3.288133 7.709982 1.966582 6.812586 5.898576 3.641779 6.072293 3.589894 6.534219 8.504156 5.839254 4.493222 4.249766 7.192970 0.000000 C7H11NO7 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 0 210.0773999999999 AuxInfo=1/0/N:13,15,11,9,10,12,14,8,5,7,1,2,3,4,6/CRV:1.3,2.3,7.3,9.1,10.1,15.1/rA:26OOOOO1O1O1NCCCCC3C3C3HHHHHHHHHHH/rB:;;;;;;;s1;s2s9;s8s9;s3s10;s5s11;s4s6s12;s7s8;s9;s10;s11;s12;s8;s13;s1;s2;s3;s15;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9021103 0.3369320 0.2862238 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= 6328 NPrTT= 32733 LenC2= 5746 LenP2D= 19335. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 2.77D-03 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 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= 168 168 168 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -853.297041332685 -853.379458763357 -0.082417430672 -853.491840607706 -0.112381844349 -852.628509256017 0.863331351690 -853.571565999124 -0.943056743107 -853.646219767958 -0.074653768834 -853.652786957513 -0.006567189555 -853.653028118231 -0.000241160718 -853.653099732945 -0.000071614714 -853.653108041314 -0.000008308369 -853.653072896340 0.000035144974 -853.653072994153 -0.000000097813 -853.653073038618 -0.000000044465 -853.653073146842 -0.000000108224 -853.653073163791 -0.000000016949 -853.653073164467 -0.000000000676 -853.653073164602 -0.000000000134 -853.653073164594 0.000000000007 -853.653073165 18 8.500166351263e+02 -4.137072739444e+03 1.367045434337e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383355. IVT= 109702 IEndB= 109702 NGot= 402653184 MDV= 291858602 LenX= 291858602 LenY= 291828577 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= 14878 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281467. 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= 14878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.16D-15 1.23D-09 XBig12= 1.61D+02 4.41D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.16D-15 1.23D-09 XBig12= 5.97D+01 3.16D+00. 78 vectors produced by pass 2 Test12= 8.16D-15 1.23D-09 XBig12= 2.79D-01 5.01D-02. 78 vectors produced by pass 3 Test12= 8.16D-15 1.23D-09 XBig12= 2.31D-04 1.69D-03. 60 vectors produced by pass 4 Test12= 8.16D-15 1.23D-09 XBig12= 3.95D-08 2.43D-05. 7 vectors produced by pass 5 Test12= 8.16D-15 1.23D-09 XBig12= 2.51D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 8.16D-15 1.23D-09 XBig12= 6.09D-16 2.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 382 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.880 -8.298 114.216 2.254 -1.781 83.010 165.275 -33.991 217.853 4.720 1.862 156.893 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1143.200S 2017-07-18T11:12:41.000+02:00 -18.84877 -18.80725 -18.80091 -18.78722 -18.78634 -18.78475 -18.74832 -14.04401 -10.07520 -10.00716 -10.00376 -9.99914 -9.98326 -9.98076 -9.96689 -1.05838 -0.98744 -0.97973 -0.97111 -0.95847 -0.95237 -0.94966 -0.86335 -0.74110 -0.71826 -0.65731 -0.60249 -0.57621 -0.57357 -0.53948 -0.52604 -0.49470 -0.48933 -0.47705 -0.46787 -0.45725 -0.44117 -0.43081 -0.41317 -0.40137 -0.39298 -0.38377 -0.37841 -0.36339 -0.35879 -0.35448 -0.33717 -0.33412 -0.32339 -0.31308 -0.30588 -0.27863 -0.27223 -0.26033 -0.24841 -0.23831 -0.21681 -0.21577 -0.09339 -0.08600 -0.03918 0.00377 0.00948 0.01907 0.05923 0.07251 0.08276 0.09746 0.09790 0.10507 0.11032 0.11711 0.12649 0.13326 0.14237 0.14733 0.16143 0.18068 0.18743 0.19856 0.20807 0.21990 0.23696 0.25386 0.26395 0.27894 0.28318 0.28688 0.30102 0.31764 0.32979 0.33739 0.35331 0.37263 0.37996 0.38616 0.39107 0.39929 0.40899 0.42823 0.44240 0.44576 0.45869 0.48543 0.49577 0.50015 0.52646 0.55373 0.57756 0.58095 0.59273 0.60072 0.60197 0.63128 0.64877 0.65875 0.70021 0.70641 0.71823 0.73809 0.74695 0.76252 0.76640 0.77983 0.80543 0.81204 0.83383 0.83790 0.85398 0.87031 0.88425 0.89716 0.91015 0.92292 0.94826 0.98731 0.99009 1.01814 1.03978 1.04807 1.07125 1.08118 1.10999 1.13706 1.15395 1.18342 1.18836 1.24286 1.34956 1.44268 1.56331 1.61481 1.62868 1.65501 1.69659 1.73066 1.76408 22.32873 22.39197 22.43609 22.49591 22.55154 22.61595 22.63363 31.43569 41.42188 41.46799 41.47616 41.48497 41.50746 41.51078 41.51751 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 O O O O O O O N C C C C C C C H H H H H H H H H H H -0.490871 -0.414330 -0.498228 -0.391405 -0.179433 -0.242926 -0.261721 -0.343013 -0.146020 -0.110279 -0.122879 -0.229241 -0.077366 0.176680 -0.049841 0.261669 0.281348 0.310592 0.277125 0.349458 0.193744 0.396763 0.345360 0.387360 0.177807 0.399649 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 O O O O O O O N C C C C C C C -0.094108 -0.068970 -0.110867 0.008244 -0.179433 -0.242926 -0.261721 0.006444 0.115649 0.171069 0.187712 0.047884 0.116378 0.176680 0.127966 0.00000 1.40864673e+00 2.44726844e-01 -1.39492282e+00 1.15879566e+02 -8.29821246e+00 1.14215639e+02 2.25416791e+00 -1.78061568e+00 8.30102531e+01 -4.7010 -0.0008 0.0004 0.0005 4.1156 6.4492 25.9340 36.4835 43.1601 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8572 36.4253 43.1133 70.4960 75.5978 87.9020 110.9418 144.0880 174.6025 189.0102 200.4617 209.3290 264.0876 281.2999 290.6699 378.5675 408.0718 439.0775 452.8530 459.2105 474.4784 528.6726 559.6065 592.9391 606.5435 619.4472 638.1086 687.8553 749.9307 781.9650 825.6345 834.0647 914.6840 924.1127 962.3482 989.4663 1011.3254 1032.5486 1047.7951 1077.1045 1085.5274 1107.8217 1165.1186 1180.2171 1222.5507 1228.0485 1261.5320 1269.8690 1290.5154 1303.1466 1315.4866 1352.1174 1357.8492 1360.2708 1373.5594 1378.6468 1382.5002 1458.4635 1627.8504 1641.3606 1644.0906 2907.4001 2951.8946 2973.0743 3007.5863 3014.4957 3078.0013 3467.5114 3521.4437 3525.5599 3526.6465 3528.6322 9.4726 7.1532 8.3257 7.5247 7.3500 6.0633 4.2310 6.2099 4.1555 6.7502 7.6513 5.0768 5.9723 3.3579 3.9224 1.9320 1.8604 4.5093 1.5069 3.0889 2.9645 2.4050 1.1994 4.3169 3.3930 2.9068 2.3530 1.1341 4.9696 4.0597 4.6060 2.6497 2.8645 3.1051 1.5945 4.7177 3.3497 3.3295 2.9797 2.2497 3.4348 2.4457 1.4579 1.2303 1.2984 1.7601 1.2404 1.3247 1.5506 1.4713 1.3064 1.3077 1.2172 1.2459 1.2757 1.4209 1.9491 1.8544 6.1389 9.2918 9.3135 1.0879 1.0874 1.0808 1.0843 1.0830 1.0869 1.0653 1.0784 1.0645 1.0657 1.0658 0.0037 0.0056 0.0091 0.0220 0.0247 0.0276 0.0307 0.0760 0.0746 0.1421 0.1812 0.1311 0.2454 0.1566 0.1953 0.1631 0.1825 0.5122 0.1821 0.3838 0.3932 0.3960 0.2213 0.8942 0.7355 0.6572 0.5645 0.3162 1.6467 1.4626 1.8499 1.0860 1.4120 1.5623 0.8700 2.7213 2.0186 2.0914 1.9274 1.5378 2.3847 1.7685 1.1660 1.0097 1.1434 1.5640 1.1631 1.2586 1.5215 1.4721 1.3320 1.4086 1.3223 1.3583 1.4181 1.5912 2.1949 2.3240 9.5845 14.7489 14.8325 5.4181 5.5825 5.6285 5.7787 5.7982 6.0670 7.5466 7.8793 7.7955 7.8095 7.8184 1.9706 0.8061 5.2664 7.5029 3.8831 2.9006 7.1435 2.7630 17.1402 8.6652 5.0026 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