Gaussian 09 GINC-KIMIK2151 CBGUSER 000153034 EM64L-G09RevD.01 30-Aug-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 198.11129999999991 0 1 AuxInfo=1/0/N:15,14,13,11,7,8,12,6,10,9,5,3,4,1,2/E:(12,13)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s5s9;s9;s11;s10;s12s13;s12;s6;s7;s7;s8;s8;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12848.inp" -scrdir="/scratch/" chk=000153034.chk nprocshared=12 mem=21GB #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 000153034 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 14 12 12 12 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 14.0030740 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 0 0 0 0 2 0 0 0 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 R26 R27 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 6 7 8 9 5 5 10 7 8 16 17 18 19 20 10 11 13 12 21 14 15 14 22 23 24 25 26 1.4203 1.4335 1.4256 1.3635 1.2537 1.2538 1.4222 1.4847 1.5137 1.0794 1.0823 1.0823 1.0957 1.0981 1.3949 1.395 1.3949 1.3949 1.0866 1.3949 1.4912 1.3948 1.087 1.0868 1.0953 1.0946 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 4 1 1 7 7 8 1 1 6 6 17 2 2 2 6 6 19 2 2 10 5 5 9 9 9 12 11 11 14 10 10 14 12 12 13 12 12 12 24 24 25 2 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 4 10 10 8 16 8 16 16 17 18 17 18 18 6 19 20 19 20 20 10 11 11 9 13 13 12 21 21 14 15 15 14 22 22 13 23 23 24 25 26 25 26 26 116.9885 122.2039 118.8963 118.8998 112.5777 119.7596 119.2217 119.5135 114.9679 117.3792 117.4083 119.441 118.2443 114.6505 109.0131 109.3456 111.9267 109.0299 108.2657 109.2116 121.0663 118.9372 119.9965 120.7427 119.2495 120.0077 119.9953 121.9566 118.0114 120.0018 119.9908 120.0074 119.9942 122.1847 117.8211 120.0046 120.7198 119.2755 110.8771 110.0801 111.4399 108.8699 107.0043 108.4674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 3 3 4 4 8 8 16 16 1 1 1 7 7 7 16 16 16 2 2 11 11 2 2 10 10 5 5 9 9 9 9 21 21 11 11 15 15 11 11 11 14 14 14 10 10 22 22 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 8 8 8 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 14 6 19 20 10 11 9 13 9 13 17 18 17 18 2 19 20 2 19 20 2 19 20 5 13 5 13 12 21 12 21 14 22 14 22 14 15 14 15 13 23 13 23 24 25 26 24 25 26 12 23 12 23 149.3899 -91.4997 29.6497 -149.9594 30.0082 179.9274 0.0077 -0.1031 179.9772 5.5142 153.3857 -145.2289 2.6426 -126.5814 114.1117 -4.5992 -60.4696 -179.7765 61.5126 91.5509 -27.7559 -146.4669 0.0523 179.9714 -179.915 0.0041 -179.9676 2.2821 0.0004 -177.7499 179.9153 -0.0919 -0.005 179.9877 -0.0039 179.9781 177.834 -2.184 0.003 -179.892 -179.979 0.126 -38.2333 82.2955 -157.3138 141.7487 -97.7225 22.6682 0.0015 179.898 -179.9916 -0.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 156 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= 5815 LenP2D= 19695. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.40D-04 NBF= 172 NBsUse= 172 1.00D-06 EigRej= -1.00D+00 NBFU= 172 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00123 0.00142 0.00410 0.01736 0.01920 0.01970 0.02010 0.02101 0.02152 0.02159 0.02164 0.02313 0.02412 0.02513 0.02929 0.04049 0.05294 0.05791 0.06697 0.07225 0.09543 0.10455 0.11401 0.12235 0.13535 0.13828 0.15782 0.15946 0.16003 0.16036 0.16048 0.16160 0.16189 0.19169 0.21556 0.21912 0.23154 0.23257 0.23635 0.24715 0.25088 0.26815 0.27875 0.31381 0.32104 0.33162 0.33476 0.33967 0.34176 0.34193 0.34289 0.34454 0.34710 0.35216 0.35421 0.35627 0.35779 0.36019 0.36253 0.38957 0.40064 0.41774 0.43465 0.44053 0.46740 0.47205 0.48997 0.56589 0.77025 0.81733 1.09901 RFO step: Lambda=-4.84546894D-09. 1 2 0.00084267 0.00000085 0.00000082 0.00000002 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 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 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 2.85384 2.86507 2.79661 2.62190 2.45428 2.43600 2.79057 2.82317 2.85754 2.07178 2.07262 2.07016 2.09451 2.09281 2.70217 2.68567 2.67346 2.66957 2.06698 2.68574 2.86613 2.64969 2.06599 2.06940 2.08384 2.08968 2.09002 2.06578 2.15402 2.04241 2.08650 1.97931 2.00091 2.10755 2.07424 2.02184 2.00316 2.00408 2.08145 2.08015 2.02663 1.84635 1.91953 1.92914 1.93454 1.92512 1.90867 2.07143 2.14960 2.06183 2.14766 2.03910 2.09642 2.12706 2.08716 2.06897 2.07424 2.10649 2.10245 2.10720 2.05344 2.12255 2.09945 2.09159 2.09215 1.95447 1.93715 1.93608 1.88360 1.88255 1.86656 -3.10134 -1.01133 1.09792 3.07658 -0.03712 -2.79757 0.34533 0.36766 -2.77263 0.03824 2.70820 -2.66821 0.00175 -2.82511 1.37794 -0.73855 -1.62748 2.57558 0.45909 1.09137 -0.98877 -3.10525 0.03878 -3.10416 -3.12928 0.01096 3.11877 -0.02501 0.00492 -3.13886 3.12132 -0.02029 -0.01900 3.12257 -0.01280 3.13146 3.13096 -0.00796 0.00480 -3.13804 -3.13946 0.00088 0.01858 2.12494 -2.08569 -3.12030 -1.01394 1.05862 0.01099 -3.12936 -3.13058 0.01226 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00008 -0.00003 0.00002 -0.00003 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 0.00001 0.00000 -0.00001 0.00005 0.00000 0.00001 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 0.00000 0.00006 0.00004 0.00003 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00003 -0.00004 -0.00002 0.00005 -0.00004 0.00001 0.00001 -0.00002 0.00002 0.00005 -0.00008 0.00007 -0.00001 -0.00005 0.00018 0.00018 0.00018 -0.00020 -0.00022 0.00058 0.00059 0.00062 0.00062 -0.00014 -0.00005 -0.00003 0.00006 0.00017 0.00013 0.00019 0.00025 0.00021 0.00027 0.00015 0.00011 0.00016 0.00011 0.00011 0.00014 0.00013 -0.00003 -0.00003 -0.00006 -0.00006 -0.00010 -0.00008 -0.00009 -0.00007 -0.00006 -0.00026 -0.00006 -0.00026 0.00010 0.00009 0.00030 0.00029 0.00230 0.00244 0.00236 0.00209 0.00223 0.00215 -0.00002 -0.00001 -0.00004 -0.00004 0.00000 0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00004 0.00016 0.00017 0.00017 -0.00013 0.00003 0.00030 0.00028 0.00037 0.00035 0.00001 0.00007 -0.00002 0.00003 -0.00008 -0.00005 -0.00010 -0.00008 -0.00006 -0.00010 -0.00006 -0.00003 -0.00008 0.00009 0.00011 -0.00006 -0.00004 -0.00011 -0.00010 0.00005 0.00007 0.00006 -0.00003 0.00004 -0.00005 -0.00005 -0.00006 -0.00007 -0.00007 0.00004 0.00005 0.00005 0.00006 0.00032 0.00033 0.00037 0.00031 0.00032 0.00036 -0.00004 -0.00005 0.00005 0.00004 -0.00006 0.00010 -0.00001 0.00002 -0.00003 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00000 -0.00002 0.00002 0.00003 0.00000 0.00000 -0.00001 -0.00003 0.00004 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00006 -0.00004 -0.00003 -0.00001 0.00009 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00005 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00006 -0.00005 0.00000 0.00002 -0.00002 0.00002 0.00006 -0.00010 0.00007 -0.00004 -0.00001 0.00034 0.00035 0.00034 -0.00033 -0.00019 0.00088 0.00087 0.00099 0.00098 -0.00013 0.00002 -0.00006 0.00010 0.00009 0.00008 0.00009 0.00017 0.00015 0.00016 0.00009 0.00007 0.00008 0.00020 0.00022 0.00007 0.00009 -0.00014 -0.00013 -0.00001 0.00001 -0.00004 -0.00011 -0.00006 -0.00012 -0.00011 -0.00032 -0.00013 -0.00034 0.00014 0.00014 0.00035 0.00035 0.00262 0.00277 0.00273 0.00241 0.00255 0.00251 -0.00006 -0.00006 0.00001 0.00001 2.85378 2.86516 2.79660 2.62192 2.45425 2.43597 2.79059 2.82318 2.85754 2.07179 2.07260 2.07014 2.09451 2.09281 2.70217 2.68565 2.67343 2.66958 2.06698 2.68572 2.86614 2.64972 2.06599 2.06940 2.08383 2.08965 2.09005 2.06576 2.15405 2.04240 2.08647 1.97934 2.00090 2.10757 2.07420 2.02183 2.00309 2.00404 2.08142 2.08014 2.02672 1.84637 1.91954 1.92912 1.93453 1.92511 1.90867 2.07140 2.14962 2.06184 2.14762 2.03913 2.09643 2.12704 2.08721 2.06893 2.07425 2.10651 2.10242 2.10718 2.05350 2.12251 2.09945 2.09160 2.09213 1.95450 1.93722 1.93598 1.88367 1.88250 1.86654 -3.10100 -1.01098 1.09826 3.07626 -0.03731 -2.79668 0.34620 0.36865 -2.77165 0.03810 2.70822 -2.66827 0.00185 -2.82502 1.37802 -0.73846 -1.62731 2.57573 0.45926 1.09146 -0.98869 -3.10517 0.03899 -3.10394 -3.12921 0.01105 3.11863 -0.02514 0.00492 -3.13885 3.12128 -0.02040 -0.01906 3.12244 -0.01291 3.13114 3.13083 -0.00830 0.00494 -3.13790 -3.13911 0.00123 0.02120 2.12770 -2.08296 -3.11789 -1.01138 1.06114 0.01093 -3.12942 -3.13058 0.01226 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000005 0.004068 0.000843 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.668564e-09 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 1 1 2 2 3 4 5 6 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 15 6 7 8 9 5 5 10 7 8 16 17 18 19 20 10 11 13 12 21 14 15 14 22 23 24 25 26 1.5102 1.5161 1.4799 1.3874 1.2987 1.2891 1.4767 1.494 1.5121 1.0963 1.0968 1.0955 1.1084 1.1075 1.4299 1.4212 1.4147 1.4127 1.0938 1.4212 1.5167 1.4022 1.0933 1.0951 1.1027 1.1058 1.106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 4 1 1 7 7 8 1 1 6 6 17 2 2 2 6 6 19 2 2 10 5 5 9 9 9 12 11 11 14 10 10 14 12 12 13 12 12 12 24 24 25 2 5 5 5 6 6 6 6 6 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 9 4 10 10 8 16 8 16 16 17 18 17 18 18 6 19 20 19 20 20 10 11 11 9 13 13 12 21 21 14 15 15 14 22 22 13 23 23 24 25 26 25 26 26 118.3605 123.4164 117.0213 119.5474 113.406 114.6436 120.7536 118.8452 115.8426 114.7723 114.8255 119.2582 119.1839 116.1171 105.7879 109.9808 110.5315 110.8408 110.301 109.3588 118.6842 123.1631 118.1341 123.0516 116.8321 120.1163 121.8714 119.5853 118.5432 118.8452 120.6928 120.4618 120.7335 117.6532 121.6133 120.2898 119.8391 119.8711 111.983 110.9908 110.9291 107.9222 107.862 106.9458 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 3 3 4 4 8 8 16 16 1 1 1 7 7 7 16 16 16 2 2 11 11 2 2 10 10 5 5 9 9 9 9 21 21 11 11 15 15 11 11 11 14 14 14 10 10 22 2 2 2 2 2 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 8 8 8 9 9 10 10 10 10 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 15 15 14 14 14 6 19 20 10 11 9 13 9 13 17 18 17 18 2 19 20 2 19 20 2 19 20 5 13 5 13 12 21 12 21 14 22 14 22 14 15 14 15 13 23 13 23 24 25 26 24 25 26 12 23 12 -177.6939 -57.9448 62.9062 176.2753 -2.1267 -160.2887 19.7862 21.0653 -158.8597 2.1907 155.1685 -152.8772 0.1006 -161.8672 78.9501 -42.3155 -93.2475 147.5697 26.3041 62.5307 -56.6521 -177.9177 2.2221 -177.8552 -179.2948 0.6279 178.6924 -1.4332 0.2822 -179.8435 178.8386 -1.1627 -1.0888 178.9099 -0.7337 179.4196 179.3907 -0.4561 0.2748 -179.7967 -179.8781 0.0505 1.0645 121.75 -119.5011 -178.7798 -58.0943 60.6546 0.6294 -179.2991 -179.3693 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 198.11129999999991 AuxInfo=1/0/N:15,14,13,11,7,8,12,6,10,9,5,3,4,1,2/E:(12,13)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s5s9;s9;s11;s10;s12s13;s12;s6;s7;s7;s8;s8;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.465817 0.000000 6.636081 4.078596 0.000000 4.838090 2.468873 2.195218 0.000000 5.526847 2.826058 1.253688 1.253754 0.000000 1.420337 2.393751 5.917661 3.944376 4.728925 0.000000 1.433452 3.013339 5.556537 3.690511 4.524665 1.484651 0.000000 2.441260 1.425649 5.391852 3.708240 4.150796 1.513750 2.586491 0.000000 4.428994 1.363534 3.575916 2.743003 2.448780 3.599605 4.040496 2.378244 0.000000 5.367087 2.401679 2.305945 2.306041 1.422154 4.605296 4.692686 3.622757 1.394929 0.000000 4.893458 2.376095 4.721901 4.136821 3.722303 4.225809 4.884142 2.762242 1.394972 2.416082 0.000000 6.120842 3.652476 4.932962 4.949206 4.211793 5.568527 6.089208 4.131809 2.416055 2.789720 1.394915 0.000000 6.505781 3.669234 2.712161 3.563666 2.430390 5.861769 5.936808 4.750446 2.416143 1.394885 2.789945 2.416068 0.000000 6.830362 4.153184 4.106554 4.720968 3.710077 6.265731 6.540138 4.953765 2.789807 2.415899 2.416102 1.394934 1.394838 0.000000 6.962255 4.875567 6.393956 6.413132 5.702943 6.529004 7.176850 5.056073 3.781613 4.280880 2.499762 1.491160 3.781710 2.499987 0.000000 2.168990 2.961300 6.509108 4.404898 5.322376 1.079429 2.224479 2.199102 4.278366 5.294859 4.907274 6.291930 6.598708 7.022712 7.221171 0.000000 2.157095 2.860317 4.757550 3.161305 3.812603 2.226014 1.082291 2.783579 3.591316 4.009670 4.514491 5.571562 5.171075 5.849929 6.739559 3.117623 0.000000 2.157464 3.829154 5.982673 4.051601 5.049563 2.212814 1.082347 3.520182 4.930755 5.458115 5.877958 7.089808 6.745869 7.466122 8.221282 2.529026 1.822081 0.000000 3.121167 2.065938 6.132725 4.463562 4.883849 2.138636 3.489197 1.095745 2.899421 4.245818 2.952207 4.317941 5.287382 5.316441 5.035612 2.376959 3.839706 4.318218 0.000000 2.420028 2.099367 5.639446 4.238473 4.462846 2.130519 2.854410 1.098058 2.527276 3.737884 2.557490 3.778746 4.659467 4.675848 4.563376 3.016360 2.840747 3.909711 1.788359 0.000000 4.633451 2.644115 5.700550 4.827212 4.619360 4.001692 4.910781 2.500210 2.175109 3.413285 1.086579 2.133100 3.875624 3.386710 2.671671 4.592237 4.751547 5.921747 2.364407 2.252984 0.000000 7.348449 4.573372 2.439013 3.934989 2.687992 6.731070 6.651987 5.726266 3.415426 2.177757 3.876405 3.385966 1.087028 2.131311 4.630537 7.463043 5.808592 7.377664 6.311509 5.653734 4.961647 0.000000 7.838086 5.239993 4.750660 5.673164 4.575669 7.330843 7.568766 6.011824 3.876572 3.395902 3.405803 2.162397 2.146950 1.086828 2.719408 8.101663 6.835608 8.495914 6.345493 5.670299 4.285660 2.433674 0.000000 6.503964 4.941725 6.985448 6.748174 6.180663 6.228830 6.923791 4.809907 4.044083 4.781854 2.685994 2.141824 4.498854 3.331674 1.095328 6.937008 6.572808 7.994623 4.745705 4.168437 2.493968 5.414959 3.654709 0.000000 7.548710 5.243916 6.865237 6.840262 6.165999 6.968238 7.770202 5.458485 4.226096 4.769001 2.959513 2.131295 4.304361 3.070321 1.094574 7.532935 7.422621 8.788198 5.242444 5.130852 2.981115 5.129785 3.229619 1.781388 0.000000 7.748097 5.734637 6.708592 7.028865 6.184927 7.411334 7.923894 5.977002 4.543421 4.790974 3.387330 2.148825 4.012189 2.632403 1.095363 8.167602 7.383014 8.970301 6.053838 5.403698 3.696513 4.672870 2.422192 1.761050 1.776932 0.000000 0.7730058 0.4553456 0.3059669 -9.99767 -9.96828 -9.96763 -9.96227 -9.94941 -9.94360 -9.93454 -9.92575 -9.92213 -9.90908 -1.13341 -1.02762 -1.01487 -0.96130 -0.83036 -0.76929 -0.72558 -0.69376 -0.68422 -0.61257 -0.60670 -0.59172 -0.55312 -0.54673 -0.50203 -0.48450 -0.47954 -0.47357 -0.47063 -0.44177 -0.43030 -0.42455 -0.42406 -0.41276 -0.40380 -0.37640 -0.37148 -0.36073 -0.35359 -0.34534 -0.33672 -0.31026 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41.48998 41.55663 41.60123 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|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81010 -18.78425 -18.77954 -18.77816 -14.20446 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-0.13018 0.02450 0.04361 0.09271 0.01665 0.19132 0.21073 -0.37668 -1.37864 -0.18648 -0.17313 -0.07884 -0.11585 0.13371 -0.29846 0.15057 -0.99045 -1.27317 -0.03417 1.19430 1.35050 -0.12409 0.63157 0.35889 0.33239 -0.17509 0.81476 0.01287 -0.06581 0.07130 -0.11034 0.03336 0.02243 0.03811 0.03021 -0.05159 -0.00468 0.02517 0.00200 0.02007 -0.05387 -0.13911 0.06784 0.00905 -0.00016 0.00057 0.00065 -0.00241 0.00871 0.00379 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13259 0.85905 0.97200 0.93261 1.32609 1.00785 1.03944 0.45233 0.26408 0.27033 1.13225 0.85937 0.94389 0.89018 1.02204 1.18674 1.25706 0.18868 0.30292 0.42199 1.13265 0.85891 0.98279 0.91871 1.21250 1.05938 1.05575 0.36211 0.27403 0.35907 1.13268 0.85886 0.98653 0.92160 0.90721 1.38458 1.02848 0.18838 0.42993 0.34621 1.15952 0.83051 0.89679 0.58348 0.97782 1.01121 0.98447 0.09204 0.16093 0.27926 1.17427 0.81406 0.76629 0.49243 0.89628 0.87820 0.84365 0.09115 0.06144 0.04291 1.17429 0.81423 0.76914 0.58036 0.97592 0.76727 0.89608 0.19864 0.05019 0.12890 1.17433 0.81409 0.75134 0.62119 0.84566 0.80418 0.98069 0.05037 0.09665 0.21324 1.17436 0.81385 0.77941 0.24358 0.79857 0.97177 0.80595 -0.01577 -0.00015 0.14559 1.17419 0.81392 0.76040 0.33098 0.92980 0.82335 0.89794 -0.07754 -0.03843 0.18433 1.17424 0.81399 0.74387 0.56033 0.91918 0.92581 0.82875 0.08754 0.19763 0.25805 1.17441 0.81389 0.76433 0.37040 0.91014 0.92626 0.75076 -0.20857 -0.14788 0.14009 1.17436 0.81399 0.75766 0.54185 0.90194 0.96601 0.75864 0.07860 0.14303 0.20285 1.17432 0.81404 0.74938 0.55049 0.93019 0.91227 0.80255 0.19830 0.05605 0.23437 1.17414 0.81428 0.72529 0.72196 0.93182 0.89230 0.93659 0.22164 0.15923 0.23346 0.52442 0.22622 0.51839 0.24969 0.51956 0.25266 0.52113 0.25732 0.51285 0.24768 0.51787 0.21128 0.50972 0.19854 0.51828 0.23040 0.51241 0.25605 0.50999 0.24268 0.51302 0.25364 -2.4696 -5.1981 0.5451 5.7807 -80.0262 -96.3790 -87.2573 8.0536 5.8322 -5.2672 7.8613 -8.4915 0.6302 8.0536 5.8322 -5.2672 -39.9324 -48.1493 5.4126 -11.6266 23.7351 13.9633 1.9336 8.9556 8.5527 -17.0159 -2693.0349 -1689.3060 -227.0928 124.1849 125.2222 20.6119 8.6004 -6.7482 2.2880 -735.7705 -504.3865 -287.3228 -52.5675 4.8969 -7.9633 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 0 198.11129999999991 AuxInfo=1/0/N:15,14,13,11,7,8,12,6,10,9,5,3,4,1,2/E:(12,13)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s5s9;s9;s11;s10;s12s13;s12;s6;s7;s7;s8;s8;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.744830 0.000000 7.702021 4.150934 0.000000 5.752226 2.662578 2.278703 0.000000 6.464141 2.901725 1.298749 1.289078 0.000000 1.510186 2.386297 6.220741 4.322671 5.006139 0.000000 1.516128 3.325507 6.924700 4.783343 5.685895 1.493955 0.000000 2.526172 1.479902 5.619834 4.047734 4.380816 1.512144 2.613202 0.000000 4.945127 1.387447 3.672765 2.924185 2.555117 3.696305 4.611367 2.462888 0.000000 6.162707 2.423678 2.368556 2.391622 1.476703 4.798904 5.625224 3.773640 1.429926 0.000000 5.321956 2.470241 4.798422 4.325674 3.827091 4.349244 5.286335 2.870436 1.421196 2.445609 0.000000 6.720444 3.759815 5.004080 5.111819 4.316658 5.758192 6.672889 4.282360 2.477017 2.842037 1.412674 0.000000 7.400817 3.718628 2.739052 3.613873 2.463354 6.099053 6.942916 4.926147 2.465002 1.414736 2.810112 2.448707 0.000000 7.641492 4.235607 4.133837 4.810703 3.767301 6.500712 7.390290 5.132283 2.849047 2.448474 2.439834 1.421232 1.402157 0.000000 7.458215 5.016354 6.482635 6.605130 5.832987 6.722348 7.616390 5.210541 3.864352 4.358705 2.546232 1.516690 3.838665 2.550654 0.000000 2.205305 2.725843 6.080710 4.279118 4.979669 1.096341 2.239250 2.221224 4.041125 4.968111 4.842408 6.209244 6.299191 6.826379 7.252849 0.000000 2.212487 3.437403 6.974473 4.844087 5.705259 2.244214 1.096782 2.824418 4.543480 5.549121 5.117227 6.436462 6.786050 7.164980 7.327318 3.165686 0.000000 2.212099 4.076532 7.269179 5.051197 6.103888 2.242327 1.095479 3.564680 5.416985 6.279637 6.236479 7.615937 7.649928 8.230614 8.632445 2.557054 1.860329 0.000000 2.953877 2.130625 5.992456 4.727027 4.850883 2.169702 3.478117 1.108365 2.750371 4.082426 2.814694 4.140293 5.077424 5.106716 4.902860 2.570612 3.809863 4.387702 0.000000 2.664994 2.136871 6.174370 4.590589 4.903059 2.162200 2.722782 1.107466 2.792935 4.150381 2.861276 4.209593 5.169571 5.197119 4.958992 3.120574 2.531112 3.796869 1.807963 0.000000 4.736725 2.728434 5.779813 5.030198 4.725996 4.024238 4.949625 2.519852 2.179719 3.440854 1.093800 2.160715 3.903806 3.425601 2.731171 4.640053 4.784563 5.977297 2.299687 2.306279 0.000000 8.308304 4.573977 2.357145 3.858226 2.612259 6.948933 7.748472 5.880899 3.439546 2.152309 3.902918 3.450382 1.093276 2.183663 4.731935 7.064695 7.602109 8.368594 6.068431 6.170492 4.996659 0.000000 8.704749 5.330561 4.770924 5.748479 4.629778 7.588028 8.470891 6.201898 3.944116 3.438265 3.434277 2.183547 2.166731 1.095077 2.758270 7.909509 8.212894 9.317566 6.126547 6.222929 4.330951 2.520732 0.000000 6.908846 5.005743 7.139677 6.957482 6.344980 6.366320 7.238798 4.879738 4.077542 4.880477 2.657593 2.183682 4.631648 3.474705 1.102720 6.966930 6.958782 8.296027 4.485352 4.523175 2.377994 5.610969 3.830502 0.000000 8.195043 5.698506 6.808725 7.198876 6.311962 7.419362 8.435850 5.925796 4.519705 4.868657 3.286167 2.173649 4.184925 2.857294 1.105811 7.836833 8.239569 9.432621 5.469697 5.811729 3.512757 4.959205 2.792302 1.785859 0.000000 8.132638 5.687388 6.902112 7.076849 6.298462 7.437533 8.183725 5.935035 4.504551 4.860998 3.272705 2.173009 4.194452 2.873393 1.105990 8.048795 7.763444 9.203432 5.767574 5.541346 3.494928 4.978133 2.822816 1.785320 1.777349 0.000000 0.7509004 0.3841576 0.2604133 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. 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 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= 5727 LenP2D= 19166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.63D-04 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 -741.864747731801 -741.987313463990 -0.122565732189 -742.171267284118 -0.183953820128 -742.180602539625 -0.009335255506 -742.185896704363 -0.005294164738 -742.210261617888 -0.024364913525 -742.212651023536 -0.002389405649 -742.212771018153 -0.000119994617 -742.212784360869 -0.000013342716 -742.212786082399 -0.000001721530 -742.212785963281 0.000000119118 -742.212786359380 -0.000000396099 -742.212786277661 0.000000081719 -742.212786450009 -0.000000172348 -742.212786451586 -0.000000001578 -742.212786451686 -0.000000000100 -742.212786451691 -0.000000000005 -742.212786452 17 7.402301040200e+02 -3.718784650647e+03 1.244999486181e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113384103. IVT= 110450 IEndB= 110450 NGot= 2818572288 MDV= 2707776958 LenX= 2707776958 LenY= 2707746933 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. -9.71623296e-01 -2.04510236e+00 2.14467773e-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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.036169871 -0.049039054 -0.039893845 0.003366381 0.021515763 0.003884313 -0.035608963 0.041511735 -0.017593282 0.048530324 0.007739566 0.014754054 0.000158596 -0.006287032 0.001395353 -0.031298775 0.011405826 0.029214930 -0.008141335 0.033531737 0.003900684 0.017592916 -0.015160287 0.005426701 0.010231423 -0.017901697 0.008198081 -0.011415905 -0.000985093 -0.000758501 -0.010566415 -0.007326312 -0.002043839 -0.002511544 -0.011839342 -0.001731766 -0.017445368 0.000006524 -0.004107747 -0.005664110 0.011832256 -0.003633164 -0.002574467 -0.006630827 -0.003929147 0.011898048 -0.002048380 0.006976777 -0.007628181 0.001949224 -0.005488418 0.009252950 0.004440419 -0.000087019 -0.001270965 -0.007787914 0.005472019 -0.001685402 -0.001878465 -0.004958607 0.004646640 -0.001977006 0.001088149 0.004304361 0.007635329 0.000430631 -0.004708593 -0.001583630 -0.001788516 0.002990705 -0.005953096 0.000855316 -0.003336689 -0.005031771 0.005771373 -0.005285503 -0.000138475 -0.001354530 0.049039054 0.015112356 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -742.241707847439 -742.241725160982 -0.000017313543 -742.241725150719 0.000000010263 -742.241725157400 -0.000000006682 -742.241725166880 -0.000000009479 -742.241725167740 -0.000000000861 -742.241725167761 -0.000000000021 -742.241725167775 -0.000000000014 -742.241725168 8 7.389195335997e+02 -3.641331982543e+03 1.207129097278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=113384103. IVT= 110450 IEndB= 110450 NGot= 2818572288 MDV= 2707776958 LenX= 2707776958 LenY= 2707746933 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. (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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.821769 -18.789541 -18.788976 -18.786405 -14.202106 -10.006147 -9.982479 -9.974172 -9.974109 -9.961847 -9.951344 -9.937031 -9.933564 -9.926559 -9.915637 -1.097490 -1.002887 -0.975744 -0.940009 -0.816741 -0.755130 -0.722924 -0.686886 -0.681040 -0.619470 -0.607414 -0.585202 -0.550966 -0.543182 -0.502080 -0.478740 -0.471335 -0.468863 -0.452781 -0.440094 -0.426598 -0.424494 -0.417456 -0.409649 -0.397111 -0.372577 -0.363253 -0.357455 -0.354533 -0.348163 -0.335411 -0.311538 -0.304529 -0.287144 -0.256354 -0.253762 -0.243260 -0.230929 -0.225436 -0.221238 -0.126247 -0.057794 -0.048375 -0.009452 0.020886 0.046704 0.074341 0.076999 0.080098 0.085653 0.089002 0.097658 0.108356 0.124539 0.132662 0.133084 0.137740 0.153048 0.158537 0.168073 0.171625 0.184311 0.192389 0.199465 0.215547 0.224475 0.228397 0.244513 0.247270 0.257720 0.270411 0.277181 0.281406 0.289160 0.303199 0.307377 0.319625 0.327932 0.333835 0.349447 0.349798 0.353835 0.364158 0.374771 0.376459 0.382043 0.385576 0.391324 0.397928 0.409898 0.424930 0.458434 0.472039 0.476032 0.491805 0.513212 0.515574 0.548728 0.560308 0.590117 0.593520 0.618802 0.628902 0.650704 0.664762 0.679779 0.718467 0.730111 0.738698 0.770921 0.781367 0.790488 0.815661 0.841997 0.861957 0.872631 0.884853 0.894649 0.922204 0.946921 0.972311 0.982204 1.012316 1.023781 1.043559 1.069933 1.079246 1.099630 1.124250 1.142381 1.158683 1.185550 1.226574 1.269226 1.288243 1.326229 1.366450 1.421472 1.574337 1.587672 1.729916 1.788203 22.247167 22.402637 22.515167 22.537081 22.560852 22.599475 22.609899 22.646380 22.680879 22.759881 31.347111 41.456570 41.463811 41.533742 41.562324 29.115390 29.118758 29.116711 29.117025 22.047247 15.956214 15.957771 15.953983 15.956613 15.957467 15.956049 15.954042 15.953397 15.954446 15.955757 2.487894 2.517193 2.330881 2.820384 1.606413 1.718376 1.755302 1.802021 1.629175 1.947625 1.876026 1.526622 1.457605 1.692067 1.776225 1.865098 1.407874 1.599411 1.729269 1.439562 1.457189 2.066974 1.471339 1.518564 0.965611 1.314519 1.373434 1.328365 1.375840 1.850753 1.487382 2.121444 1.547127 1.725727 1.956413 1.887146 2.346923 2.254863 1.929219 2.425042 2.482844 1.567448 1.817201 2.397701 2.056056 2.152195 1.852992 1.296880 1.220448 1.427159 2.358322 1.532069 1.569666 1.394077 1.308546 1.438451 1.631202 1.698607 1.219749 1.497979 2.189464 1.805230 1.521072 2.478394 1.197873 1.444011 1.532402 1.289351 1.208642 1.730706 1.775497 1.379042 1.645401 1.490585 1.782897 1.376911 1.943712 1.471242 1.974927 1.587307 1.767344 1.852880 2.467680 1.859892 2.140931 1.743360 1.744004 1.847485 2.517771 2.519820 1.796028 2.016694 1.764761 2.086020 1.872817 2.172762 2.449591 2.478992 2.037908 2.417928 3.445702 2.043103 2.364825 2.219980 2.517467 2.589113 2.363985 2.287626 2.406111 2.548207 2.590780 2.324949 2.421360 2.694939 2.747144 2.967293 2.669150 2.868269 2.891711 2.890394 2.971155 2.925157 2.767851 2.867160 2.550729 2.629398 2.693409 2.969738 2.752691 2.922227 2.820872 2.734577 2.728922 2.789837 2.709413 2.865715 3.891918 3.030520 4.936646 5.017995 5.314019 5.431564 57.410537 57.412924 57.408637 57.398878 57.406617 57.379558 57.391791 57.395088 57.398237 57.384233 80.066483 105.850278 105.850662 105.841767 105.839808 7.389195335997D+02 PT6053.100S 2017-08-30T16:35:16.000+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 N C C C C C C C C C C H H H H H H H H H H H -0.256364 -0.205119 -0.215904 -0.184456 0.023974 -0.060671 -0.355027 -0.351740 0.282852 0.201073 -0.509395 0.506166 -0.338922 -0.421950 -0.810702 0.249360 0.231921 0.227774 0.221551 0.239470 0.270846 0.291740 0.251322 0.231536 0.247325 0.233339 0.00000 -10.00615 -9.98248 -9.97417 -9.97411 -9.96185 -9.95134 -9.93703 -9.93356 -9.92656 -9.91564 -1.09749 -1.00289 -0.97574 -0.94001 -0.81674 -0.75513 -0.72292 -0.68689 -0.68104 -0.61947 -0.60741 -0.58520 -0.55097 -0.54318 -0.50208 -0.47874 -0.47133 -0.46886 -0.45278 -0.44009 -0.42660 -0.42449 -0.41746 -0.40965 -0.39711 -0.37258 -0.36325 -0.35746 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 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 1.13277 0.85892 0.98089 0.96344 1.13421 1.03956 1.12259 0.37851 0.33902 0.34685 1.13235 0.85929 0.94907 0.90705 0.98936 1.14569 1.28996 0.19009 0.31287 0.44725 1.13276 0.85884 0.98959 0.93152 1.12893 1.11697 1.04039 0.33336 0.32457 0.36582 1.13278 0.85880 0.99380 0.92766 0.89476 1.35781 1.02881 0.19978 0.43598 0.35730 1.15966 0.83049 0.89327 0.64828 0.95208 0.99123 0.96477 0.08362 0.17111 0.28992 1.17440 0.81401 0.76336 0.53265 0.81562 0.81131 0.94050 0.00041 0.08419 0.10995 1.17442 0.81421 0.76853 0.59961 0.91639 0.77830 0.89506 0.16171 0.12204 0.11551 1.17442 0.81409 0.75209 0.63697 0.82487 0.79160 0.97672 0.04142 0.10436 0.20347 1.17444 0.81392 0.77743 0.28562 0.77649 0.95381 0.80478 -0.04726 -0.00526 0.18192 1.17431 0.81397 0.75654 0.40338 0.92470 0.78593 0.88227 -0.13055 -0.06060 0.22976 1.17429 0.81404 0.74420 0.56605 0.92324 0.90983 0.81330 0.11122 0.19467 0.28883 1.17446 0.81393 0.76286 0.40176 0.91416 0.91538 0.72673 -0.22592 -0.16426 0.19561 1.17440 0.81400 0.75757 0.55785 0.90950 0.96506 0.73610 0.08143 0.12484 0.21898 1.17434 0.81408 0.74759 0.56474 0.93870 0.90478 0.78451 0.17745 0.00350 0.24629 1.17418 0.81432 0.72353 0.73556 0.93106 0.87577 0.92964 0.23403 0.15774 0.22637 0.51452 0.22941 0.51301 0.26350 0.51275 0.25232 0.51181 0.25637 0.51100 0.26350 0.51591 0.22054 0.50641 0.20823 0.51397 0.24137 0.51114 0.26003 0.50619 0.25392 0.50601 0.25361 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 N C C C C C C C C C C H H H H H H H H H H H -0.296767 -0.222981 -0.222749 -0.187476 0.015555 -0.046404 -0.345770 -0.320018 0.284117 0.220287 -0.539673 0.485282 -0.339721 -0.355974 -0.802203 0.256069 0.223494 0.234929 0.231829 0.225507 0.263548 0.285357 0.244660 0.228837 0.239885 0.240380 0.00000 -8.54852748e-01 -2.04020686e+00 -2.96936147e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.1728 -5.1857 -0.7547 5.6729 -81.7595 -100.6684 -85.7314 13.0350 -0.5473 -0.4909 7.6269 -11.2820 3.6550 13.0350 -0.5473 -0.4909 -55.6036 -58.4523 -3.7331 -16.3649 35.8714 -21.0531 18.7466 3.6107 -8.2321 7.2901 -3306.4679 -1874.4023 -151.4416 361.0065 -67.5535 179.6313 -50.2335 -5.0685 -26.5370 -911.5000 -563.6170 -303.3608 3.5881 14.9108 22.2731 0 -742.2417252 7.081E-9 6.414E-6 5.6704432,-8.3878698,2.7174265,9.6912229,-0.406939,-0.3649643 C01 [X(C10H11N1O4)] -0.8548527 -2.0402069 -0.2969361 @ -0.000006913 -0.000009124 0.000012557 0.000004020 -0.000010311 -0.000000746 0.000011410 -0.000002047 -0.000000592 -0.000016824 0.000007648 0.000004797 0.000012656 0.000010058 0.000005373 0.000006106 -0.000018157 -0.000002721 0.000004214 0.000023644 -0.000018680 -0.000002416 -0.000002512 0.000003879 -0.000001925 0.000004076 -0.000004394 -0.000003673 0.000003669 0.000003309 0.000002887 -0.000000571 -0.000001553 0.000010953 0.000002961 0.000003939 0.000001636 0.000000180 -0.000005006 -0.000003018 0.000000196 0.000000051 -0.000003762 -0.000002534 0.000000476 0.000000845 -0.000002570 0.000001575 -0.000002237 -0.000005617 0.000005525 0.000000039 -0.000006070 0.000006774 0.000000664 -0.000003397 -0.000000618 -0.000000739 0.000000400 -0.000000456 -0.000006060 -0.000000665 -0.000000857 0.000000770 -0.000001166 0.000002691 -0.000000142 0.000002644 0.000001522 -0.000004765 0.000002015 -0.000004757 -0.000001303 0.000002348 -0.000005544 -0.000002424 0.000004905 -0.000006547 198.11129999999991 AuxInfo=1/0/N:15,14,13,11,7,8,12,6,10,9,5,3,4,1,2/E:(12,13)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s5s9;s9;s11;s10;s12s13;s12;s6;s7;s7;s8;s8;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2110 CBGUSER 000153034 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C10H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 198.11129999999991 0 1 AuxInfo=1/0/N:15,14,13,11,7,8,12,6,10,9,5,3,4,1,2/E:(12,13)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s5s9;s9;s11;s10;s12s13;s12;s6;s7;s7;s8;s8;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4775.inp" -scrdir="/scratch/" chk=000153034-Freq.chk nprocshared=8 mem=21GB #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 000153034 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 14 12 12 12 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 14.0030740 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 0 0 0 0 2 0 0 0 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| 0.000130 0.000040 0.137235 0.033991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.149077e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 953.0416014025 172 404 172 55 55 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 0 198.11129999999991 AuxInfo=1/0/N:15,14,13,11,7,8,12,6,10,9,5,3,4,1,2/E:(12,13)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s5s9;s9;s11;s10;s12s13;s12;s6;s7;s7;s8;s8;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.744830 0.000000 7.702021 4.150934 0.000000 5.752226 2.662578 2.278703 0.000000 6.464141 2.901725 1.298749 1.289078 0.000000 1.510186 2.386298 6.220741 4.322672 5.006139 0.000000 1.516127 3.325508 6.924701 4.783344 5.685896 1.493955 0.000000 2.526171 1.479903 5.619835 4.047735 4.380816 1.512144 2.613202 0.000000 4.945127 1.387447 3.672764 2.924185 2.555117 3.696305 4.611367 2.462889 0.000000 6.162706 2.423678 2.368556 2.391623 1.476703 4.798904 5.625224 3.773640 1.429925 0.000000 5.321955 2.470240 4.798422 4.325674 3.827090 4.349244 5.286335 2.870436 1.421196 2.445609 0.000000 6.720444 3.759815 5.004079 5.111819 4.316658 5.758193 6.672890 4.282360 2.477018 2.842037 1.412674 0.000000 7.400817 3.718628 2.739052 3.613874 2.463355 6.099053 6.942916 4.926148 2.465002 1.414736 2.810112 2.448706 0.000000 7.641492 4.235607 4.133837 4.810703 3.767301 6.500713 7.390290 5.132284 2.849047 2.448475 2.439834 1.421231 1.402157 0.000000 7.458216 5.016354 6.482635 6.605131 5.832987 6.722349 7.616391 5.210542 3.864353 4.358705 2.546233 1.516690 3.838665 2.550654 0.000000 2.205305 2.725843 6.080710 4.279118 4.979669 1.096340 2.239250 2.221224 4.041126 4.968111 4.842408 6.209245 6.299191 6.826379 7.252849 0.000000 2.212486 3.437403 6.974473 4.844086 5.705258 2.244213 1.096782 2.824417 4.543480 5.549121 5.117226 6.436462 6.786049 7.164980 7.327318 3.165686 0.000000 2.212099 4.076532 7.269178 5.051197 6.103887 2.242327 1.095478 3.564679 5.416984 6.279636 6.236479 7.615937 7.649928 8.230614 8.632445 2.557054 1.860329 0.000000 2.953877 2.130625 5.992456 4.727028 4.850883 2.169702 3.478117 1.108365 2.750371 4.082426 2.814694 4.140293 5.077424 5.106716 4.902860 2.570612 3.809863 4.387702 0.000000 2.664994 2.136871 6.174370 4.590589 4.903058 2.162200 2.722782 1.107466 2.792935 4.150381 2.861276 4.209593 5.169571 5.197119 4.958993 3.120574 2.531111 3.796869 1.807963 0.000000 4.736725 2.728434 5.779812 5.030199 4.725996 4.024239 4.949625 2.519852 2.179719 3.440854 1.093800 2.160715 3.903806 3.425601 2.731172 4.640052 4.784562 5.977296 2.299686 2.306279 0.000000 8.308304 4.573977 2.357144 3.858225 2.612258 6.948933 7.748472 5.880900 3.439546 2.152309 3.902918 3.450382 1.093277 2.183664 4.731935 7.064695 7.602109 8.368593 6.068431 6.170492 4.996659 0.000000 8.704748 5.330560 4.770923 5.748479 4.629778 7.588028 8.470891 6.201898 3.944115 3.438265 3.434277 2.183546 2.166730 1.095077 2.758269 7.909509 8.212894 9.317566 6.126547 6.222929 4.330950 2.520733 0.000000 6.908846 5.005743 7.139676 6.957483 6.344979 6.366321 7.238798 4.879738 4.077543 4.880477 2.657594 2.183682 4.631647 3.474704 1.102720 6.966930 6.958782 8.296027 4.485352 4.523175 2.377995 5.610969 3.830502 0.000000 8.195043 5.698505 6.808725 7.198877 6.311962 7.419362 8.435850 5.925796 4.519705 4.868657 3.286168 2.173649 4.184924 2.857294 1.105811 7.836833 8.239569 9.432620 5.469696 5.811729 3.512756 4.959206 2.792302 1.785859 0.000000 8.132638 5.687388 6.902112 7.076849 6.298461 7.437533 8.183726 5.935035 4.504551 4.860998 3.272706 2.173010 4.194451 2.873393 1.105990 8.048795 7.763444 9.203432 5.767574 5.541346 3.494928 4.978133 2.822815 1.785320 1.777350 0.000000 C10H11NO4 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 0 198.11129999999991 AuxInfo=1/0/N:15,14,13,11,7,8,12,6,10,9,5,3,4,1,2/E:(12,13)/CRV:2.3,3.3,4.3,7.3,9.3,10.3,12.1,13.1/rA:26OOO1O1NCCCC3C3C3C3C3C3CHHHHHHHHHHH/rB:;;;s3s4;s1;s1s6;s2s6;s2;s5s9;s9;s11;s10;s12s13;s12;s6;s7;s7;s8;s8;s11;s13;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7509004 0.3841576 0.2604133 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= 5727 LenP2D= 19166. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 172 RedAO= T EigKep= 4.63D-04 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= 167 167 167 168 168 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -741.886417634814 -742.004900412664 -0.118482777849 -742.178296410454 -0.173395997791 -741.453824236776 0.724472173678 -742.173078051071 -0.719253814295 -742.196770898339 -0.023692847268 -742.207947323494 -0.011176425155 -742.237271880897 -0.029324557403 -742.241589026298 -0.004317145401 -742.241756070991 -0.000167044693 -742.241771383905 -0.000015312913 -742.241752078710 0.000019305195 -742.241751956766 0.000000121943 -742.241752121747 -0.000000164980 -742.241752202381 -0.000000080634 -742.241752292938 -0.000000090557 -742.241752299007 -0.000000006069 -742.241752299137 -0.000000000130 -742.241752299165 -0.000000000027 -742.241752299164 0.000000000000 -742.241752299 20 7.389193989057e+02 -3.641331610363e+03 1.207128857756e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=113383699. IVT= 110046 IEndB= 110046 NGot= 2818572288 MDV= 2707777362 LenX= 2707777362 LenY= 2707747337 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= 2818571852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=113281453. 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= 7.94D-15 1.23D-09 XBig12= 4.38D+02 1.24D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 7.94D-15 1.23D-09 XBig12= 7.82D+02 7.66D+00. 78 vectors produced by pass 2 Test12= 7.94D-15 1.23D-09 XBig12= 1.70D+00 1.08D-01. 78 vectors produced by pass 3 Test12= 7.94D-15 1.23D-09 XBig12= 1.35D-03 4.59D-03. 59 vectors produced by pass 4 Test12= 7.94D-15 1.23D-09 XBig12= 2.02D-07 3.99D-05. 10 vectors produced by pass 5 Test12= 7.94D-15 1.23D-09 XBig12= 1.40D-11 4.10D-07. 2 vectors produced by pass 6 Test12= 7.94D-15 1.23D-09 XBig12= 2.10D-15 8.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 383 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.442 -8.205 161.023 -4.687 0.097 73.587 356.080 -0.080 328.048 -23.964 -1.600 123.571 (Enter /mnt/data/applications/G09/g09/l716.exe) PT891.300S Fri Sep 1 13:28:56 2017 -18.82178 -18.78954 -18.78897 -18.78641 -14.20210 -10.00615 -9.98248 -9.97418 -9.97411 -9.96185 -9.95135 -9.93704 -9.93357 -9.92657 -9.91563 -1.09749 -1.00289 -0.97575 -0.94001 -0.81674 -0.75513 -0.72293 -0.68689 -0.68104 -0.61947 -0.60741 -0.58521 -0.55097 -0.54318 -0.50208 -0.47874 -0.47134 -0.46887 -0.45278 -0.44010 -0.42660 -0.42450 -0.41746 -0.40965 -0.39711 -0.37258 -0.36326 -0.35746 -0.35453 -0.34816 -0.33541 -0.31154 -0.30454 -0.28714 -0.25636 -0.25376 -0.24326 -0.23093 -0.22544 -0.22124 -0.12625 -0.05780 -0.04838 -0.00945 0.02089 0.04669 0.07434 0.07700 0.08009 0.08565 0.08900 0.09766 0.10836 0.12454 0.13266 0.13309 0.13774 0.15305 0.15854 0.16807 0.17162 0.18431 0.19238 0.19947 0.21555 0.22446 0.22838 0.24451 0.24725 0.25771 0.27041 0.27714 0.28141 0.28916 0.30321 0.30737 0.31963 0.32792 0.33386 0.34946 0.34979 0.35384 0.36416 0.37476 0.37643 0.38203 0.38550 0.39132 0.39792 0.40990 0.42493 0.45844 0.47205 0.47603 0.49181 0.51322 0.51556 0.54875 0.56030 0.59014 0.59352 0.61880 0.62891 0.65072 0.66476 0.67979 0.71848 0.73012 0.73869 0.77092 0.78136 0.79050 0.81566 0.84200 0.86197 0.87264 0.88487 0.89466 0.92221 0.94692 0.97231 0.98218 1.01231 1.02378 1.04356 1.06993 1.07924 1.09963 1.12426 1.14237 1.15869 1.18553 1.22656 1.26923 1.28824 1.32623 1.36647 1.42148 1.57435 1.58768 1.72994 1.78820 22.24716 22.40264 22.51516 22.53708 22.56085 22.59948 22.60990 22.64637 22.68088 22.75988 31.34711 41.45657 41.46381 41.53373 41.56232 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 N C C C C C C C C C C H H H H H H H H H H H -0.296768 -0.222937 -0.222763 -0.187451 0.015570 -0.046364 -0.345793 -0.320047 0.284020 0.220280 -0.539636 0.485266 -0.339735 -0.355963 -0.802137 0.256029 0.223510 0.234926 0.231827 0.225539 0.263550 0.285350 0.244661 0.228829 0.239876 0.240361 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 N C C C C C C C C C C -0.296768 -0.222937 -0.222763 -0.187451 0.015570 0.209665 0.112643 0.137319 0.284020 0.220280 -0.276086 0.485266 -0.054385 -0.111302 -0.093071 0.00000 6.20519185e-01 -2.13278008e+00 2.16602163e-01 1.72442009e+02 -8.20516025e+00 1.61023393e+02 -4.68670168e+00 9.73325122e-02 7.35871163e+01 -0.0008 -0.0007 -0.0006 4.4455 7.6941 8.8675 28.4354 35.9105 40.8777 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 28.4036 35.7316 40.8235 53.2940 82.0619 95.3439 116.3148 191.0525 213.3377 222.3096 272.4140 294.7371 342.1578 363.3052 413.1176 427.9920 454.0156 553.4538 565.9981 587.1289 611.6206 667.5412 711.3470 734.5186 750.7194 774.3740 802.1585 828.7534 856.3876 900.4670 908.5358 965.2876 975.7237 980.7218 1016.8935 1026.2008 1044.6453 1065.2844 1094.0998 1113.5140 1138.9999 1157.0517 1178.2333 1205.1830 1216.4627 1239.9715 1261.6998 1279.9328 1350.3882 1354.5175 1387.0465 1398.4496 1412.1294 1419.0590 1467.4265 1469.0122 1476.0703 1481.9074 1488.4717 1583.3052 1613.8469 2975.4533 2983.1272 3044.4574 3062.3301 3076.9515 3092.9648 3124.4429 3146.2388 3159.3305 3181.3459 3188.4146 12.4560 1.0658 4.8582 3.5149 5.1966 4.2065 3.3841 6.0623 4.5287 4.1278 5.7023 5.0083 6.6567 4.1911 2.2082 4.8341 3.7070 5.0872 6.5353 4.4707 6.4631 4.6811 6.6037 4.2520 7.8840 9.4697 4.2761 1.3403 1.4752 1.2311 4.7426 2.1319 1.4360 1.8528 1.7559 1.4554 1.5684 5.7106 1.3797 1.3371 1.4974 1.4939 1.8915 8.0851 1.3814 1.4527 2.4491 1.8733 1.4157 6.4875 5.3555 1.3226 2.3281 2.3150 1.0464 1.2741 1.3586 1.3165 1.5913 7.3174 6.1797 1.0557 1.0375 1.1075 1.0972 1.0536 1.0992 1.0923 1.0902 1.0906 1.0950 1.1192 0.0059 0.0008 0.0048 0.0059 0.0206 0.0225 0.0270 0.1304 0.1214 0.1202 0.2493 0.2563 0.4592 0.3259 0.2220 0.5217 0.4502 0.9181 1.2335 0.9080 1.4245 1.2290 1.9688 1.3516 2.6179 3.3457 1.6211 0.5424 0.6374 0.5881 2.3065 1.1704 0.8055 1.0500 1.0698 0.9030 1.0084 3.8183 0.9731 0.9768 1.1446 1.1783 1.5471 6.9190 1.2044 1.3160 2.2970 1.8082 1.5211 7.0129 6.0706 1.5239 2.7353 2.7466 1.3275 1.6200 1.7440 1.7034 2.0773 10.8077 9.4829 5.5067 5.4399 6.0478 6.0626 5.8772 6.1955 6.2823 6.3581 6.4135 6.5294 6.7037 0.4327 0.6391 3.7537 0.9056 4.3856 0.2880 5.3107 0.8613 0.1642 8.2248 3.2514 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