Gaussian 09 GINC-KIMIK2102 CBGUSER 000121947 EM64L-G09RevD.01 27-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 243.04386099999988 0 1 AuxInfo=1/0/N:13,15,14,11,12,10,16,4,3,5,8,6,7,9,2,1/E:(12,13)/CRV:2.3,3.3,7.3,11.1,14.1,16.4/rA:27P4OOOOOOO1O1CCCCC3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s11;s13;s12s14;s5s8s14;s10;s11;s12;s13;s13;s15;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16044.inp" -scrdir="/scratch/" chk=000121947.chk nprocshared=8 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 000121947 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 31 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 13 13 13 14 14 15 2 6 7 9 12 10 23 11 24 16 25 26 27 16 11 12 17 13 18 15 19 14 20 21 15 16 22 1.6156 1.6172 1.6171 1.5007 1.424 1.428 0.971 1.426 0.9723 1.3492 0.981 0.9809 0.9809 1.2173 1.5305 1.5391 1.0937 1.5394 1.0966 1.5024 1.097 1.5028 1.0973 1.0969 1.3413 1.4656 1.0871 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 6 6 7 1 10 11 16 1 1 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 10 10 15 11 11 11 14 14 20 13 13 15 12 12 14 5 5 8 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 7 9 7 9 9 12 23 24 25 26 27 11 12 17 12 17 17 10 13 18 13 18 18 10 15 19 15 19 19 14 20 21 20 21 21 15 16 16 14 22 22 8 14 14 103.8007 102.6891 115.1042 103.2947 115.3111 114.9817 118.2719 108.06 107.596 112.0838 118.9197 118.9345 108.337 110.4275 108.6658 111.2769 107.6495 110.3898 108.957 109.8927 107.4947 111.7513 110.4813 108.1709 109.9411 109.173 107.7837 113.1181 109.6275 107.0252 113.2356 108.5697 109.0078 108.3929 109.525 107.9743 124.2945 118.1794 117.5204 122.2108 116.7938 120.9883 125.9452 109.5672 124.4876 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 6 7 9 2 7 9 2 6 9 1 1 1 23 23 23 24 24 24 25 25 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 4 4 4 10 10 10 18 18 18 2 2 10 10 19 19 11 11 20 20 21 21 13 13 16 16 13 13 15 15 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 2 2 6 6 6 7 7 7 12 12 12 10 10 10 11 11 11 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 15 15 15 15 16 16 16 16 12 12 12 26 26 26 27 27 27 10 15 19 11 12 17 10 13 18 8 14 4 13 18 4 13 18 4 13 18 2 15 19 2 15 19 2 15 19 14 20 21 14 20 21 14 20 21 14 22 14 22 14 22 15 16 15 16 15 16 12 22 12 22 5 8 5 8 173.0372 65.6977 -60.0031 175.802 -77.3124 48.972 -173.5892 78.6854 -47.8088 55.3635 179.9986 -64.0843 -176.7215 -54.6227 66.5919 59.6163 -177.6331 -60.1311 0.0218 -179.9877 -173.6936 64.6787 -55.8148 64.7286 -56.8991 -177.3926 -56.3532 -177.9809 61.5256 46.9851 -75.3424 165.3011 167.3372 45.0096 -74.3469 -73.1995 164.4729 45.1164 -81.7958 157.7747 40.385 39.2904 -81.1391 161.4712 161.1238 40.6943 -76.6954 -139.4708 41.4953 -16.7156 164.2504 104.1281 -74.9059 -10.8158 168.2969 109.7141 -71.1732 -132.7077 46.405 -0.7414 178.2526 -179.8596 -0.8655 30.8369 -149.1724 -149.9896 30.0011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 149 162 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6737 LenP2D= 22106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.47D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 149 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00153 0.00250 0.00497 0.00758 0.01017 0.01124 0.01260 0.01329 0.01415 0.01733 0.02364 0.03088 0.03581 0.04116 0.04522 0.05033 0.05258 0.05409 0.05766 0.06091 0.06622 0.06914 0.07598 0.08927 0.09447 0.09796 0.11508 0.11985 0.13048 0.13903 0.14399 0.15135 0.15750 0.15975 0.16139 0.16366 0.18407 0.18607 0.19716 0.20989 0.22746 0.23256 0.24652 0.24997 0.25210 0.25768 0.27953 0.28514 0.29328 0.31307 0.31728 0.33953 0.34025 0.34027 0.34118 0.34604 0.35068 0.35220 0.36724 0.40690 0.41928 0.43000 0.46978 0.48438 0.51117 0.51256 0.51387 0.52794 0.53384 0.54624 0.56088 0.64870 0.86722 0.95889 RFO step: Lambda=-1.74798059D-07. 1 2 3 0.00158728 0.00000464 0.00000000 0.00000384 0.00000022 0.00000022 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 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 3.20227 3.22433 3.22603 3.01819 2.85776 2.74484 1.89757 2.79449 1.87158 2.65807 1.88054 1.87284 1.87202 2.37229 2.92889 2.93814 2.10517 2.90167 2.09372 2.83394 2.09462 2.86444 2.08975 2.08481 2.57464 2.81444 2.07111 1.78802 1.79362 2.03679 1.76177 2.01041 2.03350 2.15359 1.88944 1.90674 1.89556 2.01323 2.02472 1.85089 1.99289 1.93764 1.87774 1.91107 1.89141 1.91996 1.87387 1.93539 1.95027 1.87786 1.90714 1.99764 1.83404 1.84815 1.97545 1.88360 1.92049 1.97858 1.89435 1.89624 1.89343 1.93089 1.86676 2.14694 2.08893 2.04693 2.12471 2.05606 2.10174 2.11851 1.94829 2.21639 3.04767 1.22490 -1.02264 1.43972 -2.99599 -0.79001 3.02502 1.18199 -1.00857 0.55199 2.72991 -1.52057 2.78815 -1.43061 0.71378 1.31756 -2.83989 -0.75760 -0.00170 3.13695 -3.12574 1.07783 -1.01564 1.01817 -1.06145 3.12827 -1.03392 -3.11354 1.07617 0.94723 -1.15383 2.99968 2.99629 0.89523 -1.23445 -1.22209 2.96004 0.83036 -1.37960 2.79859 0.77461 0.72709 -1.37791 2.88130 2.80328 0.69828 -1.32569 -2.61369 0.56745 -0.42188 2.75926 1.68704 -1.41501 -0.21694 2.95557 1.88858 -1.22210 -2.35202 0.82048 0.06379 -3.11837 -3.10802 -0.00700 0.00893 -3.13581 -3.10350 0.03495 -0.00004 -0.00012 0.00015 0.00013 -0.00007 -0.00001 -0.00003 -0.00001 0.00000 0.00005 0.00000 -0.00002 0.00004 0.00000 -0.00002 0.00000 0.00003 -0.00001 0.00001 0.00000 0.00002 0.00001 0.00002 0.00000 0.00003 0.00002 0.00001 -0.00002 0.00002 0.00004 0.00005 -0.00002 -0.00005 -0.00001 0.00001 0.00001 0.00001 0.00004 -0.00007 0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00005 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00004 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00029 -0.00040 0.00036 0.00038 -0.00022 -0.00019 0.00001 -0.00001 -0.00001 0.00008 0.00000 -0.00008 0.00011 0.00010 0.00004 0.00001 0.00011 -0.00002 0.00003 -0.00004 0.00003 0.00009 0.00006 0.00002 0.00007 -0.00009 0.00001 0.00027 0.00038 0.00003 -0.00010 -0.00019 -0.00031 0.00060 0.00006 0.00013 -0.00007 0.00056 -0.00066 0.00017 0.00008 0.00010 -0.00028 -0.00009 0.00000 -0.00013 0.00011 0.00006 0.00012 -0.00001 -0.00015 0.00006 0.00043 0.00002 -0.00012 -0.00032 -0.00006 0.00024 -0.00004 0.00002 -0.00016 0.00005 -0.00014 -0.00004 -0.00004 0.00008 -0.00022 0.00027 -0.00005 -0.00006 0.00004 0.00002 0.00107 0.00099 0.00106 -0.00166 -0.00122 -0.00179 -0.00716 -0.00752 -0.00702 -0.00285 -0.00264 -0.00251 0.00105 0.00086 0.00100 -0.00012 0.00002 -0.00006 0.00007 -0.00001 0.00029 0.00016 0.00028 0.00026 0.00012 0.00025 0.00047 0.00033 0.00046 0.00175 0.00122 0.00160 0.00182 0.00128 0.00167 0.00156 0.00103 0.00141 -0.00105 -0.00098 -0.00080 -0.00107 -0.00100 -0.00082 -0.00110 -0.00103 -0.00085 -0.00198 -0.00191 -0.00166 -0.00159 -0.00219 -0.00212 0.00088 0.00109 0.00088 0.00109 0.00064 0.00085 0.00052 0.00045 0.00031 0.00025 -0.00023 -0.00032 -0.00003 -0.00012 -0.00002 -0.00011 0.00021 -0.00003 -0.00006 0.00001 -0.00001 -0.00004 -0.00001 0.00004 0.00001 -0.00002 0.00001 -0.00005 -0.00006 0.00002 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00006 0.00000 -0.00005 -0.00007 0.00009 0.00013 -0.00002 -0.00008 -0.00018 0.00008 -0.00006 0.00006 0.00006 -0.00008 0.00005 -0.00004 0.00003 0.00001 -0.00001 -0.00004 -0.00005 -0.00005 0.00004 -0.00001 0.00002 0.00006 -0.00009 0.00005 0.00010 -0.00003 -0.00002 0.00000 -0.00003 0.00003 -0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00002 -0.00001 0.00002 -0.00085 -0.00096 -0.00086 0.00214 0.00208 0.00207 -0.00029 -0.00025 -0.00028 0.00041 0.00036 0.00042 -0.00038 -0.00036 -0.00042 -0.00002 -0.00009 -0.00003 0.00003 -0.00003 -0.00018 -0.00007 -0.00015 -0.00017 -0.00006 -0.00014 -0.00012 -0.00002 -0.00009 -0.00010 -0.00008 -0.00004 -0.00005 -0.00003 0.00000 -0.00008 -0.00006 -0.00002 0.00018 0.00015 0.00013 0.00008 0.00005 0.00003 0.00014 0.00010 0.00008 0.00017 0.00012 0.00008 0.00003 0.00003 -0.00002 -0.00004 -0.00003 0.00000 0.00001 0.00002 0.00003 -0.00003 0.00002 -0.00004 0.00002 0.00039 0.00032 0.00040 0.00033 -0.00031 -0.00051 0.00057 0.00035 -0.00028 -0.00017 0.00000 -0.00005 -0.00001 0.00012 0.00000 -0.00009 0.00012 0.00005 -0.00003 0.00003 0.00011 0.00000 0.00003 -0.00004 0.00005 0.00006 0.00006 0.00001 0.00007 -0.00003 0.00001 0.00022 0.00031 0.00012 0.00003 -0.00020 -0.00038 0.00042 0.00014 0.00007 -0.00001 0.00062 -0.00075 0.00022 0.00005 0.00013 -0.00027 -0.00010 -0.00004 -0.00018 0.00006 0.00009 0.00011 0.00001 -0.00010 -0.00003 0.00048 0.00012 -0.00014 -0.00034 -0.00007 0.00021 0.00000 0.00000 -0.00013 0.00004 -0.00013 -0.00004 -0.00003 0.00007 -0.00019 0.00027 -0.00008 -0.00008 0.00003 0.00004 0.00021 0.00003 0.00020 0.00047 0.00086 0.00028 -0.00745 -0.00777 -0.00730 -0.00244 -0.00228 -0.00209 0.00066 0.00050 0.00058 -0.00014 -0.00007 -0.00010 0.00011 -0.00004 0.00012 0.00009 0.00013 0.00009 0.00006 0.00011 0.00035 0.00032 0.00036 0.00166 0.00114 0.00156 0.00177 0.00125 0.00167 0.00148 0.00097 0.00138 -0.00087 -0.00083 -0.00068 -0.00098 -0.00095 -0.00079 -0.00096 -0.00093 -0.00077 -0.00180 -0.00179 -0.00158 -0.00157 -0.00216 -0.00214 0.00084 0.00106 0.00088 0.00110 0.00066 0.00088 0.00048 0.00048 0.00027 0.00027 0.00016 0.00000 0.00036 0.00021 3.20196 3.22383 3.22660 3.01855 2.85748 2.74467 1.89757 2.79445 1.87157 2.65818 1.88054 1.87275 1.87214 2.37234 2.92887 2.93817 2.10528 2.90167 2.09375 2.83390 2.09467 2.86450 2.08981 2.08482 2.57471 2.81441 2.07112 1.78824 1.79392 2.03691 1.76180 2.01021 2.03311 2.15401 1.88958 1.90682 1.89555 2.01384 2.02397 1.85111 1.99293 1.93778 1.87746 1.91098 1.89137 1.91978 1.87393 1.93549 1.95038 1.87787 1.90704 1.99762 1.83452 1.84827 1.97531 1.88326 1.92042 1.97879 1.89435 1.89624 1.89330 1.93093 1.86663 2.14689 2.08889 2.04700 2.12451 2.05633 2.10166 2.11843 1.94832 2.21643 3.04789 1.22493 -1.02244 1.44019 -2.99513 -0.78973 3.01757 1.17422 -1.01587 0.54955 2.72763 -1.52266 2.78882 -1.43011 0.71435 1.31742 -2.83996 -0.75770 -0.00159 3.13691 -3.12562 1.07792 -1.01551 1.01826 -1.06138 3.12837 -1.03358 -3.11322 1.07654 0.94889 -1.15269 3.00123 2.99806 0.89648 -1.23278 -1.22060 2.96100 0.83174 -1.38047 2.79775 0.77394 0.72611 -1.37886 2.88051 2.80232 0.69735 -1.32646 -2.61549 0.56566 -0.42346 2.75770 1.68488 -1.41715 -0.21610 2.95663 1.88946 -1.22100 -2.35136 0.82136 0.06427 -3.11789 -3.10775 -0.00673 0.00909 -3.13581 -3.10313 0.03516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000027 0.007737 0.001586 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.102488e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 1 2 3 3 4 4 5 5 6 7 8 10 10 10 11 11 12 12 13 13 13 14 14 15 2 6 7 9 12 10 23 11 24 16 25 26 27 16 11 12 17 13 18 15 19 14 20 21 15 16 22 1.6946 1.7062 1.7071 1.5972 1.5123 1.4525 1.0042 1.4788 0.9904 1.4066 0.9951 0.9911 0.9906 1.2554 1.5499 1.5548 1.114 1.5355 1.108 1.4997 1.1084 1.5158 1.1059 1.1032 1.3624 1.4893 1.096 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 2 2 2 6 6 7 1 10 11 16 1 1 3 3 3 11 11 12 4 4 4 10 10 13 2 2 2 10 10 15 11 11 11 14 14 20 13 13 15 12 12 14 5 5 8 1 1 1 1 1 1 2 3 4 5 6 7 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 6 7 9 7 9 9 12 23 24 25 26 27 11 12 17 12 17 17 10 13 18 13 18 18 10 15 19 15 19 19 14 20 21 20 21 21 15 16 16 14 22 22 8 14 14 102.4461 102.7667 116.6994 100.942 115.1882 116.5108 123.3918 108.2568 109.2484 108.6074 115.3494 116.0078 106.0482 114.184 111.0188 107.5864 109.4963 108.3699 110.0056 107.3651 110.8899 111.742 107.5932 109.271 114.4564 105.0825 105.8915 113.185 107.9223 110.0361 113.364 108.5385 108.6468 108.4855 110.632 106.9575 123.0104 119.6866 117.2805 121.7366 117.8037 120.4206 121.3815 111.6286 126.9896 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 6 7 9 2 7 9 2 6 9 1 1 1 23 23 23 24 24 24 25 25 3 3 3 12 12 12 17 17 17 3 3 3 11 11 11 17 17 17 4 4 4 10 10 10 18 18 18 2 2 10 10 19 19 11 11 20 20 21 21 13 13 16 16 13 13 15 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 2 2 2 6 6 6 7 7 7 12 12 12 10 10 10 11 11 11 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 15 15 15 15 16 16 16 12 12 12 26 26 26 27 27 27 10 15 19 11 12 17 10 13 18 8 14 4 13 18 4 13 18 4 13 18 2 15 19 2 15 19 2 15 19 14 20 21 14 20 21 14 20 21 14 22 14 22 14 22 15 16 15 16 15 16 12 22 12 22 5 8 5 174.6189 70.1817 -58.5932 82.4898 -171.6578 -45.2643 173.321 67.7233 -57.7867 31.6268 156.4123 -87.1223 159.7494 -81.9679 40.8964 75.4906 -162.7137 -43.4075 -0.0974 179.7341 -179.0916 61.7553 -58.1919 58.3367 -60.8164 179.2364 -59.2394 -178.3925 61.6603 54.2723 -66.1096 171.8687 171.6749 51.2929 -70.7287 -70.0204 169.5976 47.576 -79.0453 160.3473 44.382 41.6592 -78.9483 165.0864 160.6161 40.0086 -75.9567 -149.7534 32.5125 -24.1718 158.0941 96.6601 -81.0741 -12.4299 169.3415 108.2076 -70.0211 -134.761 47.0103 3.6547 -178.6696 -178.0767 -0.401 0.5115 -179.6687 -177.8173 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04386099999988 AuxInfo=1/0/N:13,15,14,11,12,10,16,4,3,5,8,6,7,9,2,1/E:(12,13)/CRV:2.3,3.3,7.3,11.1,14.1,16.4/rA:27P4OOOOOOO1O1CCCCC3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s11;s13;s12s14;s5s8s14;s10;s11;s12;s13;s13;s15;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.615600 0.000000 3.276338 2.739566 0.000000 4.944104 4.307851 3.641199 0.000000 7.104061 5.623125 4.883189 4.945658 0.000000 1.617202 2.544018 4.449226 6.497607 8.020041 0.000000 1.617066 2.524442 4.446959 4.928925 7.797690 2.536334 0.000000 6.671358 5.080948 5.512409 5.133005 2.286973 7.423747 7.043456 0.000000 1.500726 2.630526 2.803760 4.870296 7.383078 2.634908 2.629994 7.389147 0.000000 3.024022 2.427317 1.427989 2.407040 4.882474 4.492160 3.706370 5.139306 2.836139 0.000000 4.517622 3.769483 2.399340 1.425960 4.241615 6.000165 4.970087 4.841811 4.279615 1.530522 0.000000 2.611042 1.424046 2.437679 2.956075 4.744426 3.887179 3.070965 4.323769 3.206519 1.539131 2.533979 0.000000 5.345704 4.200293 2.954237 2.428344 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.56038 -18.82395 -18.82301 -18.82248 -18.81326 -18.76715 -18.76262 -18.75883 -18.75441 -10.03005 -9.98176 -9.95686 -9.95603 -9.92212 -9.91559 -9.90038 -6.53668 -4.75250 -4.75213 -4.75198 -1.07151 -1.03864 -1.00841 -0.99138 -0.96064 -0.95376 -0.94437 -0.93878 -0.77697 -0.71510 -0.69184 -0.64436 -0.62074 -0.58925 -0.56809 -0.55703 -0.51807 -0.50710 -0.47989 -0.45555 -0.44851 -0.44455 -0.43042 -0.42172 -0.41592 -0.40999 -0.39196 -0.38484 -0.37428 -0.36046 -0.35342 -0.34511 -0.34079 -0.33008 -0.31881 -0.31429 -0.30171 -0.29708 -0.28420 -0.28098 -0.27106 -0.26938 -0.24318 -0.22810 -0.22362 -0.22042 -0.07685 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4.563315 4.392915 1.406588 7.201581 7.176047 1.255362 6.694565 4.366150 3.929208 3.845064 2.598436 1.489338 2.436076 0.000000 2.994147 2.903266 2.124039 2.726587 6.120273 4.690924 3.146923 6.240754 2.902404 1.114008 2.189912 2.179478 3.511969 3.943130 3.480891 5.429250 0.000000 5.264119 4.714305 2.595605 2.140743 4.852810 6.901079 5.628504 5.893146 4.888842 2.160518 1.107951 3.462143 2.169854 3.469472 3.926222 4.748609 2.501482 0.000000 3.246612 2.105589 3.440857 2.590379 5.391274 4.493856 3.220782 4.842724 4.145915 2.169486 2.802856 1.108428 3.474242 3.073523 2.148627 4.357050 2.403020 3.780776 0.000000 5.750705 4.750128 2.733445 3.361568 2.838828 7.094610 6.618136 4.122924 5.474174 2.941222 2.158799 3.609385 1.105850 2.140909 3.155824 2.937291 3.914359 2.363945 4.307593 0.000000 6.469927 5.273698 3.955421 2.530389 2.558326 7.854813 6.974377 4.029194 6.508920 3.483809 2.158273 3.854699 1.103232 2.166392 3.322348 2.810549 4.316139 2.595389 4.128653 1.775299 0.000000 4.223533 2.542741 3.979929 4.309256 4.006549 4.840139 5.030892 2.550281 5.071887 3.526147 3.985056 2.232363 3.526461 2.137658 1.095985 2.627448 4.375936 5.021597 2.725084 4.084438 4.228629 0.000000 2.765480 2.919039 1.004151 4.444095 6.054428 4.162595 3.952310 6.085393 1.846190 2.007971 3.257854 2.884867 3.890905 4.108844 3.692981 5.375228 2.277269 3.402132 3.771062 3.720907 4.944085 4.412801 0.000000 5.339386 4.721648 4.044781 0.990399 5.737788 6.933570 5.033354 6.329992 5.525814 2.787048 2.033058 3.396219 3.280636 4.070294 4.137886 5.371623 2.629584 2.319698 2.972614 4.089462 3.385502 5.099349 4.641931 0.000000 8.205570 6.698670 6.047066 5.712367 0.995139 9.095612 9.094866 2.381304 8.423072 6.012994 5.265391 5.735331 3.752784 3.253389 4.384807 1.965212 7.077947 5.843267 6.216207 3.781812 3.501989 4.555063 6.926674 6.679830 0.000000 2.311155 3.062975 4.931429 7.293746 8.430076 0.991066 3.550655 7.212067 2.994432 5.146669 6.638864 4.535183 7.045900 6.348413 5.180076 7.232590 5.204216 7.232517 5.090051 7.167233 8.094611 4.984890 4.241657 7.530486 9.052146 0.000000 2.319221 3.574500 5.099605 5.972730 9.208935 2.923428 0.990629 8.495941 3.102668 4.531547 5.875508 4.328183 6.994045 6.819133 5.720470 8.140963 3.805083 6.302607 4.176821 7.436787 7.844856 6.001347 4.508706 5.713023 10.049972 3.829657 0.000000 0.8329175 0.2604772 0.2296063 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= 185 185 185 185 185 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 7503 NPrTT= 38043 LenC2= 6680 LenP2D= 21745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.52D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1214.63347506853 -1214.54288642453 0.090588644002 -1214.98841241205 -0.445525987519 -1215.03437662317 -0.045964211116 -1215.21219320443 -0.177816581262 -1215.21812398014 -0.005930775713 -1215.21929525112 -0.001171270975 -1215.21963941071 -0.000344159592 -1215.21965957179 -0.000020161086 -1215.21966148779 -0.000001915992 -1215.21961538443 0.000046103351 -1215.21961562237 -0.000000237934 -1215.21961560963 0.000000012738 -1215.21961580214 -0.000000192506 -1215.21961581462 -0.000000012488 -1215.21961581543 -0.000000000810 -1215.21961581560 -0.000000000167 -1215.21961581564 -0.000000000037 -1215.21961581561 0.000000000026 -1215.21961582 19 1.212128548450e+03 -5.628997679468e+03 1.819875418565e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 2818572288 MDV= 2653813140 LenX= 2653813140 LenY= 2653776599 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.75123264e+00 5.52440092e-01 -4.14586967e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 15 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006911361 -0.025637947 -0.009851902 0.011555267 -0.046470633 0.015161670 0.022323906 0.008828616 0.014996307 0.013983578 -0.006648869 -0.027589151 0.023605610 0.016025512 0.025157207 -0.017387969 -0.045951170 0.017807151 -0.008130732 0.004769010 -0.058605735 0.019749500 -0.049171611 -0.025867389 -0.022725765 0.077113159 0.049265600 0.007531690 0.007536232 -0.000161898 0.010932032 -0.007888320 0.021729087 0.034000338 0.017358921 -0.021587546 -0.009026256 0.003082959 -0.000862446 -0.001746402 0.012291565 -0.001778187 -0.019385336 -0.004085511 0.000934222 -0.029773729 0.024839248 0.001183371 -0.009672225 0.004267818 -0.006763257 -0.004088835 0.003278293 0.011814233 -0.001559705 0.004131494 -0.009371323 0.001739363 0.002501408 0.004236058 0.003605860 0.003839979 -0.001133373 0.000194939 -0.006047603 -0.000531390 -0.014123704 -0.004000914 0.009485280 -0.011909990 0.010011808 -0.007856691 0.010283386 -0.006113563 0.000925757 -0.001904244 -0.000795942 0.004306619 -0.001159216 0.002936059 -0.005042275 0.077113159 0.019679543 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1215.27650497100 -1215.27655044913 -0.000045478131 -1215.27654760766 0.000002841471 -1215.27655132039 -0.000003712732 -1215.27650694489 0.000044375499 -1215.27650691929 0.000000025601 -1215.27650727913 -0.000000359846 -1215.27650740417 -0.000000125040 -1215.27650747368 -0.000000069503 -1215.27650747475 -0.000000001073 -1215.27650747488 -0.000000000127 -1215.27650747483 0.000000000048 -1215.27650747486 -0.000000000033 -1215.27650747 13 1.210412935576e+03 -5.545939668719e+03 1.779641482989e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242989. IVT= 129564 IEndB= 129564 NGot= 2818572288 MDV= 2653813140 LenX= 2653813140 LenY= 2653776599 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 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 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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|27 H 1S|2S 0.74224 1.22735 0.95335 1.02827 1.05542 0.18691 1.82884 1.82931 1.83030 0.16577 0.16554 0.16513 0.54389 0.55155 0.56514 0.30558 0.24401 0.22594 1.13245 0.85931 0.94073 0.96017 0.96557 1.13609 1.29684 0.29167 0.45054 0.50762 1.13231 0.85949 0.93884 0.92561 1.12915 1.33132 0.98842 0.34165 0.52623 0.28342 1.13237 0.85945 0.94493 0.92660 1.23212 1.18910 1.01085 0.45697 0.39851 0.30016 1.13237 0.85937 0.95387 0.89411 1.01430 1.19120 1.23709 0.24167 0.41585 0.48970 1.13237 0.85949 0.94117 0.94888 1.22832 1.07228 1.13848 0.53493 0.38661 0.40981 1.13236 0.85950 0.93916 0.95040 1.07656 1.26775 1.09754 0.34872 0.52768 0.45899 1.13254 0.85916 0.97629 0.85513 1.27489 1.04447 1.05436 0.44858 0.21634 0.38372 1.13269 0.85910 0.96096 1.00632 1.18986 1.10835 1.02483 0.51109 0.44473 0.38758 1.17444 0.81404 0.73721 0.61126 0.92920 0.88459 0.73581 0.20262 0.12097 0.04891 1.17447 0.81397 0.73920 0.61532 0.88275 0.93560 0.71307 0.06708 0.22529 0.00125 1.17449 0.81393 0.75021 0.57698 0.74572 0.82931 0.96084 0.01494 -0.01938 0.11920 1.17420 0.81415 0.72453 0.65477 0.90320 0.85484 0.94316 0.12749 0.06773 0.20111 1.17439 0.81399 0.75799 0.40242 0.89503 0.90084 0.79126 -0.06130 -0.15519 0.18324 1.17442 0.81394 0.75409 0.60078 0.88745 0.95289 0.74870 0.05829 0.16006 0.17865 1.17465 0.81387 0.80740 0.25277 0.84422 0.86109 0.73337 0.15735 0.10305 0.17425 0.51532 0.24008 0.51515 0.24363 0.50577 0.23139 0.50481 0.23757 0.50579 0.23200 0.50533 0.21114 0.46081 0.14728 0.48916 0.16665 0.47306 0.14363 0.46535 0.12680 0.46523 0.12699 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O O O O O C C C C C C C H H H H H H H H H H H 1.385452 -0.540999 -0.456454 -0.451054 -0.429539 -0.652351 -0.658662 -0.245490 -0.625518 -0.259055 -0.168009 0.033757 -0.465178 0.297328 -0.329265 0.077980 0.244607 0.241213 0.262841 0.257618 0.262211 0.283530 0.391913 0.344190 0.383305 0.407850 0.407781 0.00000 -1.06046624e+00 8.66172943e-01 -1.72444847e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6954 2.2016 -0.4383 3.5078 -82.4175 -97.9916 -104.6815 2.9577 6.5163 -10.7813 12.6127 -2.9614 -9.6513 2.9577 6.5163 -10.7813 74.2475 48.9074 -1.7645 -3.3827 -7.2036 8.2340 29.3426 -4.4364 3.5047 29.3374 -3282.5126 -1044.5279 -500.2279 -165.2943 146.9039 62.2854 -48.7038 -54.5756 4.4902 -911.3680 -761.0049 -236.2643 -134.5902 -51.1588 -17.1547 0 -1215.2765075 5.547E-9 4.932E-5 9.3772367,-2.2017411,-7.1754956,2.198992,4.8447311,-8.0156127 C01 [X(C7H11O8P1)] -1.0604662 0.8661729 -0.1724448 @ 0.000061098 -0.000286124 0.000000304 -0.000014256 0.000057631 0.000000755 -0.000052397 -0.000020017 -0.000010752 -0.000017684 -0.000000022 0.000012443 0.000040067 0.000021000 0.000027171 0.000082197 0.000103372 0.000053378 0.000010940 0.000115875 -0.000152207 0.000009782 -0.000001396 0.000007532 -0.000043097 0.000084465 0.000094532 0.000026390 0.000013524 0.000030463 -0.000004936 -0.000013489 -0.000020846 -0.000028646 -0.000091667 0.000009064 -0.000017399 0.000013031 -0.000024357 0.000021726 0.000001429 0.000006441 -0.000036874 0.000012725 -0.000016574 -0.000029618 -0.000020384 -0.000042468 -0.000018650 0.000015663 -0.000013360 0.000000598 0.000003643 0.000018939 0.000016817 0.000022854 -0.000012412 0.000005955 0.000004661 0.000015875 0.000001500 0.000005766 0.000004632 0.000012539 -0.000008970 0.000015942 0.000026374 -0.000001575 -0.000002713 -0.000002429 -0.000004066 -0.000005232 0.000003879 0.000007154 0.000000458 -0.000010449 -0.000011162 -0.000026967 -0.000043429 -0.000023920 0.000029957 243.04386099999988 AuxInfo=1/0/N:13,15,14,11,12,10,16,4,3,5,8,6,7,9,2,1/E:(12,13)/CRV:2.3,3.3,7.3,11.1,14.1,16.4/rA:27P4OOOOOOO1O1CCCCC3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s11;s13;s12s14;s5s8s14;s10;s11;s12;s13;s13;s15;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2156 CBGUSER 000121947 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C7H11O8P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 243.04386099999988 0 1 AuxInfo=1/0/N:13,15,14,11,12,10,16,4,3,5,8,6,7,9,2,1/E:(12,13)/CRV:2.3,3.3,7.3,11.1,14.1,16.4/rA:27P4OOOOOOO1O1CCCCC3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s11;s13;s12s14;s5s8s14;s10;s11;s12;s13;s13;s15;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28443.inp" -scrdir="/scratch/" chk=000121947-Freq.chk nprocshared=12 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 000121947 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 31 16 16 16 16 16 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000267 0.000067 0.085949 0.022775 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.128770e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1340.6086716833 190 440 190 66 66 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 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04386099999988 AuxInfo=1/0/N:13,15,14,11,12,10,16,4,3,5,8,6,7,9,2,1/E:(12,13)/CRV:2.3,3.3,7.3,11.1,14.1,16.4/rA:27P4OOOOOOO1O1CCCCC3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s11;s13;s12s14;s5s8s14;s10;s11;s12;s13;s13;s15;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.694571 0.000000 3.372558 3.037468 0.000000 5.243229 4.346870 3.714410 0.000000 7.415193 5.955291 5.143383 4.778389 0.000000 1.706243 2.651251 4.821620 6.774912 8.420271 0.000000 1.707141 2.657902 4.422805 5.179494 8.265658 2.632752 0.000000 6.630189 5.001547 5.396650 5.360816 2.322376 7.241798 7.522085 0.000000 1.597159 2.802607 2.770876 5.502383 7.586120 2.789586 2.810579 7.192505 0.000000 3.183409 2.578988 1.452509 2.481373 5.065837 4.777917 3.742597 5.204996 3.147253 0.000000 4.711269 3.888544 2.399307 1.478781 4.274774 6.279941 5.086519 4.999483 4.647246 1.549903 0.000000 2.824758 1.512262 2.525377 2.888592 4.896775 4.115560 3.372630 4.375748 3.504163 1.554798 2.505154 0.000000 5.471403 4.318880 2.906888 2.428983 2.758536 6.844961 6.124817 3.788464 5.465530 2.554038 1.535500 2.978184 0.000000 5.098338 3.634433 3.274476 3.134935 2.396022 6.200706 5.871063 2.458434 5.428075 2.892003 2.549791 2.500941 1.515795 0.000000 3.986397 2.390846 3.112168 3.335738 3.642680 4.966060 4.749372 2.876925 4.613027 2.549964 2.892469 1.499655 2.530624 1.362439 0.000000 6.318567 4.762500 4.563315 4.392916 1.406589 7.201580 7.176047 1.255362 6.694565 4.366150 3.929208 3.845063 2.598436 1.489338 2.436076 0.000000 2.994147 2.903266 2.124040 2.726586 6.120273 4.690924 3.146923 6.240754 2.902404 1.114008 2.189911 2.179478 3.511970 3.943130 3.480890 5.429250 0.000000 5.264119 4.714306 2.595605 2.140742 4.852810 6.901079 5.628505 5.893147 4.888842 2.160518 1.107951 3.462143 2.169854 3.469472 3.926221 4.748609 2.501482 0.000000 3.246612 2.105589 3.440857 2.590379 5.391275 4.493856 3.220782 4.842724 4.145915 2.169486 2.802855 1.108428 3.474243 3.073524 2.148627 4.357050 2.403019 3.780776 0.000000 5.750705 4.750128 2.733445 3.361568 2.838828 7.094610 6.618136 4.122925 5.474174 2.941222 2.158799 3.609385 1.105849 2.140910 3.155824 2.937291 3.914359 2.363944 4.307593 0.000000 6.469926 5.273697 3.955420 2.530389 2.558326 7.854812 6.974377 4.029195 6.508919 3.483808 2.158273 3.854698 1.103231 2.166392 3.322348 2.810549 4.316138 2.595388 4.128652 1.775298 0.000000 4.223533 2.542741 3.979929 4.309256 4.006549 4.840139 5.030892 2.550281 5.071887 3.526147 3.985056 2.232363 3.526461 2.137657 1.095985 2.627447 4.375936 5.021597 2.725084 4.084439 4.228629 0.000000 2.765480 2.919040 1.004151 4.444096 6.054429 4.162595 3.952311 6.085393 1.846190 2.007972 3.257854 2.884867 3.890905 4.108845 3.692981 5.375228 2.277269 3.402132 3.771062 3.720908 4.944085 4.412801 0.000000 5.339387 4.721649 4.044782 0.990399 5.737788 6.933570 5.033354 6.329993 5.525814 2.787048 2.033059 3.396219 3.280637 4.070294 4.137886 5.371623 2.629585 2.319698 2.972614 4.089462 3.385502 5.099349 4.641932 0.000000 8.205570 6.698670 6.047065 5.712368 0.995139 9.095612 9.094867 2.381304 8.423072 6.012994 5.265391 5.735330 3.752783 3.253388 4.384807 1.965212 7.077947 5.843267 6.216207 3.781812 3.501989 4.555062 6.926674 6.679831 0.000000 2.311155 3.062975 4.931430 7.293747 8.430077 0.991066 3.550655 7.212067 2.994432 5.146669 6.638864 4.535183 7.045900 6.348413 5.180076 7.232590 5.204216 7.232517 5.090052 7.167233 8.094610 4.984890 4.241657 7.530487 9.052146 0.000000 2.319221 3.574500 5.099606 5.972730 9.208935 2.923428 0.990629 8.495941 3.102668 4.531547 5.875508 4.328183 6.994046 6.819133 5.720469 8.140962 3.805083 6.302607 4.176821 7.436787 7.844856 6.001347 4.508706 5.713023 10.049972 3.829656 0.000000 C7H11O8P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 243.04386099999988 AuxInfo=1/0/N:13,15,14,11,12,10,16,4,3,5,8,6,7,9,2,1/E:(12,13)/CRV:2.3,3.3,7.3,11.1,14.1,16.4/rA:27P4OOOOOOO1O1CCCCC3C3C3HHHHHHHHHHH/rB:s1;;;;s1;s1;;s1;s3;s4s10;s2s10;s11;s13;s12s14;s5s8s14;s10;s11;s12;s13;s13;s15;s3;s4;s5;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8329174 0.2604771 0.2296062 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= 7503 NPrTT= 38043 LenC2= 6680 LenP2D= 21745. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 1.52D-03 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 184 184 184 184 184 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -1214.69148940405 -1214.47817126293 0.213318141119 -1214.92781200554 -0.449640742607 -1213.31319230401 1.614619701530 -1215.15119789141 -1.838005587399 -1215.24375264846 -0.092554757051 -1215.26383151813 -0.020078869672 -1215.27581282484 -0.011981306714 -1215.27634346341 -0.000530638562 -1215.27638216427 -0.000038700863 -1215.27638819322 -0.000006028946 -1215.27658642773 -0.000198234510 -1215.27658596185 0.000000465871 -1215.27658688305 -0.000000921194 -1215.27658702834 -0.000000145295 -1215.27658710328 -0.000000074936 -1215.27658710567 -0.000000002388 -1215.27658710614 -0.000000000472 -1215.27658710617 -0.000000000034 -1215.27658710616 0.000000000009 -1215.27658711 20 1.210412490569e+03 -5.545938990657e+03 1.779641241298e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168244061. IVT= 130636 IEndB= 130636 NGot= 2818572288 MDV= 2653812068 LenX= 2653812068 LenY= 2653775527 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= 18145 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168121573. 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 9.74D-15 1.19D-09 XBig12= 2.55D+02 8.62D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 9.74D-15 1.19D-09 XBig12= 9.56D+01 1.96D+00. 81 vectors produced by pass 2 Test12= 9.74D-15 1.19D-09 XBig12= 3.36D-01 9.29D-02. 81 vectors produced by pass 3 Test12= 9.74D-15 1.19D-09 XBig12= 2.59D-04 1.87D-03. 68 vectors produced by pass 4 Test12= 9.74D-15 1.19D-09 XBig12= 3.93D-08 2.49D-05. 9 vectors produced by pass 5 Test12= 9.74D-15 1.19D-09 XBig12= 4.05D-12 3.97D-07. 2 vectors produced by pass 6 Test12= 9.74D-15 1.19D-09 XBig12= 1.40D-15 6.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 403 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 126.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 168.636 -0.434 116.481 9.049 2.578 94.507 264.810 7.196 211.691 25.367 23.386 190.943 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1239.400S 2017-08-27T20:36:02.000+02:00 -76.56135 -18.82881 -18.82849 -18.82219 -18.81006 -18.78251 -18.77519 -18.76280 -18.75713 -10.03603 -9.98704 -9.97176 -9.96882 -9.93535 -9.92629 -9.90686 -6.52926 -4.74576 -4.74562 -4.74506 -1.02434 -1.01390 -0.97186 -0.96653 -0.94487 -0.93265 -0.92921 -0.91314 -0.77627 -0.70629 -0.69415 -0.63245 -0.61049 -0.57976 -0.54936 -0.53348 -0.50783 -0.50069 -0.47100 -0.45544 -0.44946 -0.43396 -0.42621 -0.41272 -0.40578 -0.40000 -0.38837 -0.37680 -0.36678 -0.35543 -0.34965 -0.34569 -0.33482 -0.32494 -0.31901 -0.31798 -0.30133 -0.29513 -0.28614 -0.27675 -0.27455 -0.26723 -0.24048 -0.23686 -0.23257 -0.22124 -0.09894 -0.08140 -0.02078 -0.00777 0.01767 0.02185 0.03320 0.04084 0.05069 0.06236 0.06446 0.09516 0.11088 0.12261 0.12696 0.13526 0.14690 0.15167 0.15664 0.17099 0.18436 0.18729 0.19650 0.21614 0.22851 0.24364 0.24756 0.26849 0.27884 0.29164 0.31101 0.32650 0.33866 0.34803 0.35308 0.36262 0.37408 0.37613 0.38875 0.39983 0.40371 0.42410 0.42639 0.44048 0.45598 0.46628 0.46968 0.48554 0.50475 0.51140 0.53931 0.57613 0.58494 0.59796 0.60479 0.60684 0.61914 0.62833 0.64115 0.66624 0.67575 0.69055 0.70172 0.72050 0.73424 0.75358 0.76791 0.78314 0.79758 0.80275 0.80745 0.81255 0.83917 0.84151 0.85875 0.88727 0.90483 0.91171 0.92235 0.93808 0.94132 0.96865 0.98297 1.02724 1.03249 1.04967 1.06128 1.10715 1.11932 1.15618 1.17116 1.22280 1.24214 1.28195 1.35055 1.39739 1.43387 1.47593 1.55715 1.57422 1.69794 1.71854 1.74908 1.77127 4.56683 4.62826 4.63447 6.10057 22.31524 22.49019 22.55533 22.58357 22.60582 22.67137 22.72159 41.35846 41.40972 41.43779 41.45994 41.49841 41.52887 41.54016 41.55207 166.43738 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 P O O O O O O O O C C C C C C C H H H H H H H H H H H 1.385494 -0.540975 -0.456428 -0.451067 -0.429553 -0.652351 -0.658671 -0.245495 -0.625528 -0.259265 -0.167952 0.033866 -0.464962 0.297183 -0.329330 0.077976 0.244581 0.241224 0.262875 0.257583 0.262198 0.283531 0.391920 0.344195 0.383320 0.407859 0.407772 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 P O O O O O O O O C C C C C C C 1.385494 -0.540975 -0.064508 -0.106872 -0.046233 -0.244492 -0.250899 -0.245495 -0.625528 -0.014684 0.073271 0.296742 0.054820 0.297183 -0.045800 0.077976 0.00000 -1.03911571e+00 9.07865567e-01 -2.04885859e-02 1.68636166e+02 -4.33521654e-01 1.16480985e+02 9.04889928e+00 2.57821279e+00 9.45066764e+01 -5.0860 -0.0011 -0.0002 0.0002 4.4026 11.8192 35.2840 44.5781 56.2564 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.2733 44.5409 56.2537 79.7545 98.8495 125.3208 139.8879 147.5050 171.2663 207.9837 217.4641 221.4581 242.1697 262.0891 295.4696 312.2553 329.9705 339.9662 359.3433 376.3896 395.5511 417.9709 478.0040 485.4705 507.9411 582.7428 604.2968 628.0879 662.6625 678.6840 690.8249 736.6001 752.1187 767.4857 818.9251 835.8407 897.4628 908.2892 931.6960 953.7381 1002.8132 1010.0546 1012.8008 1019.0645 1030.2074 1043.8753 1076.3830 1119.3727 1147.6594 1182.4046 1194.3304 1236.0319 1257.0647 1273.4705 1292.2135 1310.8294 1322.1791 1356.1134 1380.4342 1383.2487 1408.2018 1429.1599 1633.1614 1672.4517 2936.4617 3001.1573 3005.3492 3020.5915 3076.5036 3150.1464 3314.1126 3522.5256 3567.2740 3596.2590 3599.0078 7.9639 6.5335 9.3752 4.7438 8.5104 4.1297 2.2990 3.2024 4.8260 2.7091 4.5049 2.7334 4.5924 1.3286 2.4623 2.8011 4.9387 5.2227 6.2299 6.4651 2.7831 5.6514 5.5434 6.8312 4.6227 4.8262 1.2847 7.2326 4.1778 1.6922 1.9073 5.9028 4.9747 7.1564 3.8923 3.6541 2.9116 1.6471 3.4087 4.2925 4.2320 3.4851 2.5029 1.4936 2.8787 1.6259 1.9130 1.6345 2.2489 1.1874 1.1060 1.1508 1.2826 1.2617 1.6625 1.6588 1.5813 1.4713 2.3095 1.5245 1.3926 1.1045 8.7596 8.0787 1.0835 1.0824 1.0784 1.0707 1.0981 1.0919 1.0673 1.0640 1.0664 1.0664 1.0665 0.0058 0.0076 0.0175 0.0178 0.0490 0.0382 0.0265 0.0411 0.0834 0.0690 0.1255 0.0790 0.1587 0.0538 0.1267 0.1609 0.3168 0.3556 0.4740 0.5396 0.2566 0.5817 0.7463 0.9486 0.7027 0.9656 0.2764 1.6811 1.0809 0.4592 0.5363 1.8870 1.6580 2.4836 1.5380 1.5041 1.3817 0.8006 1.7434 2.3005 2.5075 2.0949 1.5127 0.9139 1.8001 1.0439 1.3058 1.2066 1.7452 0.9781 0.9295 1.0359 1.1942 1.2056 1.6356 1.6793 1.6287 1.5943 2.5930 1.7186 1.6271 1.3291 13.7656 13.3136 5.5048 5.7440 5.7385 5.7559 6.1235 6.3841 6.9070 7.7786 7.9956 8.1256 8.1388 0.8316 2.1238 1.5182 2.8923 0.9000 10.1480 50.3071 10.8424 9.4604 55.7899 9.9759 62.2775 17.1229 132.9695 75.0835 12.8807 25.6636 21.2774 47.0819 115.9290 13.4090 6.9538 3.0353 19.4223 8.7287 24.9659 85.3400 38.4049 53.5283 77.6894 51.5809 67.1926 241.2085 189.2127 53.5370 124.0293 43.9798 35.9461 145.4467 91.7841 55.6400 28.2495 37.9053 188.3514 6.9902 185.4275 145.5503 184.6695 10.7396 3.5228 39.5548 11.6582 15.3956 29.0847 73.3374 23.0419 14.1190 12.5022 28.7062 1.9926 20.8219 32.6838 234.3525 10.0034 52.0820 7.3483 24.4557 22.6475 4.0037 0.3115 271.4577 41.1617 6.9207 99.8798 78.2759 15 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.02 -0.02 0.02 -0.02 -0.02 -0.10 0.07 -0.02 -0.03 -0.11 -0.02 -0.12 0.00 0.07 0.01 -0.09 0.07 -0.24 0.06 0.29 0.19 -0.01 -0.03 0.24 0.10 -0.28 0.17 -0.01 -0.04 -0.04 -0.04 0.00 -0.11 0.01 -0.04 -0.03 0.00 0.05 -0.13 0.00 0.00 0.00 0.00 -0.04 0.03 0.00 0.01 0.09 -0.05 -0.07 -0.02 -0.05 0.02 -0.13 0.05 -0.04 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