Gaussian 09 GINC-KIMIK2080 CBGUSER 000265740 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 172.09389999999996 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:23OOOO1CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s5;s6;s8;s9;s11;s12;s1;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11656.inp" -scrdir="/scratch/" chk=000265740.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 5 20 6 22 10 23 10 6 7 14 10 15 8 9 11 16 12 17 13 18 13 19 21 1.4391 0.9955 1.4125 1.007 1.3637 0.9983 1.2098 1.5584 1.5086 1.1142 1.5388 1.1166 1.4034 1.4 1.3966 1.0881 1.3984 1.0922 1.3998 1.089 1.3977 1.0892 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 10 1 1 1 6 6 7 2 2 2 5 5 10 5 5 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 22 23 6 7 14 7 14 14 5 10 15 10 15 15 8 9 9 11 16 16 12 17 17 4 6 6 13 18 18 13 19 19 12 21 21 109.4122 109.6034 113.1693 105.7895 107.4299 109.1616 111.3746 111.6223 111.2067 110.9075 107.2451 104.8339 108.5215 113.8299 111.292 118.9819 120.8073 120.2107 119.6837 120.5749 119.7414 119.7806 119.6596 120.5579 121.2279 110.3654 128.3897 120.1973 119.8644 119.9383 120.1435 119.7747 120.0817 119.9837 119.9588 120.0575 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 20 22 22 22 23 23 1 1 1 7 7 7 14 14 14 1 1 6 6 14 14 2 2 5 5 15 15 5 5 9 9 5 5 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 19 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 5 5 5 6 6 6 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 6 7 14 5 10 15 4 6 2 10 15 2 10 15 2 10 15 8 9 8 9 8 9 3 4 3 4 3 4 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 12 21 12 21 11 21 11 21 73.8107 -167.1269 -46.4314 -30.7962 87.5397 -154.0662 3.8513 -177.5261 40.8458 -76.7138 158.7718 -75.5744 166.8661 42.3516 159.4665 41.9069 -82.6075 165.5218 -14.4502 -79.065 100.9629 46.1262 -133.8458 107.8391 -73.6635 -132.289 46.2084 -6.283 172.2143 179.829 -0.2202 -0.1987 179.752 -179.9696 0.5236 0.0587 -179.4481 0.1558 -179.87 -179.7954 0.1788 0.125 -179.9623 179.6273 -0.46 0.0269 -179.9874 -179.9473 0.0384 -0.1681 179.8462 179.9195 -0.0662 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 138 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4521 LenP2D= 15756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 9.97D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00259 0.00607 0.00687 0.01395 0.01506 0.02055 0.02077 0.02086 0.02103 0.02103 0.02108 0.02112 0.02116 0.02117 0.02172 0.03612 0.04714 0.05467 0.06052 0.06751 0.07876 0.08152 0.12487 0.15479 0.15999 0.16000 0.16002 0.16005 0.16015 0.16511 0.18075 0.18687 0.19611 0.20817 0.22002 0.22023 0.23207 0.24057 0.25094 0.27344 0.27828 0.31391 0.32114 0.32206 0.34486 0.34646 0.34911 0.34938 0.34990 0.35367 0.37493 0.41644 0.41732 0.41971 0.45433 0.45763 0.45899 0.46696 0.47528 0.48184 0.49645 0.50233 0.86426 RFO step: Lambda=-3.00435989D-07. 1 2 0.00135041 0.00000099 0.00000068 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.78137 1.88915 2.76269 1.88949 2.61403 1.88458 2.38250 2.95933 2.87432 2.09815 2.90024 2.07816 2.67792 2.67169 2.66805 2.07537 2.67095 2.06635 2.67346 2.07061 2.67114 2.07075 2.07073 1.86755 1.84365 1.92627 1.86953 1.90517 1.92907 1.95198 1.89415 1.91372 1.91900 1.88775 1.86671 1.90855 1.95551 1.92485 2.08157 2.11692 2.08459 2.10181 2.09619 2.08516 2.09687 2.07603 2.11007 2.13805 1.96805 2.17698 2.09476 2.09231 2.09611 2.10031 2.08929 2.09359 2.08800 2.09640 2.09877 1.10677 -3.05987 -0.95369 -0.56693 1.51604 -2.69404 0.04496 -3.08123 0.85798 -1.21223 2.93133 -1.22876 2.98421 0.84460 2.94105 0.87083 -1.26878 2.91029 -0.24763 -1.30726 1.81801 0.79475 -2.36317 1.70650 -1.41929 -2.48713 0.67027 -0.32931 2.82809 3.11687 -0.03313 -0.00871 3.12448 -3.11814 0.04545 0.00710 -3.11249 0.00276 3.13966 -3.13048 0.00642 0.00042 -3.13989 3.11957 -0.02073 0.00480 3.14050 -3.13209 0.00361 -0.00639 3.14110 3.13391 -0.00178 0.00001 -0.00006 0.00009 0.00011 0.00003 0.00000 -0.00005 0.00011 -0.00003 0.00001 0.00011 0.00003 -0.00003 -0.00004 -0.00003 -0.00001 -0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00007 -0.00008 -0.00004 0.00007 -0.00007 0.00000 0.00003 -0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00010 -0.00004 -0.00004 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00011 -0.00006 0.00017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00005 0.00000 -0.00004 0.00006 0.00001 0.00000 0.00000 -0.00001 -0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00003 -0.00003 0.00002 0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00002 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 0.00001 0.00006 -0.00017 -0.00003 0.00003 0.00003 0.00002 0.00022 -0.00011 0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00020 -0.00001 0.00022 -0.00013 0.00003 -0.00009 0.00004 -0.00006 0.00006 0.00013 -0.00019 0.00013 -0.00003 -0.00009 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00013 0.00006 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00019 0.00013 -0.00001 -0.00017 0.00010 -0.00005 -0.00002 -0.00022 0.00029 0.00002 0.00007 0.00036 0.00009 0.00014 0.00047 0.00020 0.00024 -0.00019 -0.00023 -0.00005 -0.00009 -0.00010 -0.00014 0.00067 0.00047 0.00089 0.00069 0.00088 0.00068 -0.00009 -0.00004 -0.00005 0.00000 0.00007 0.00005 0.00003 0.00001 0.00004 0.00003 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00004 -0.00029 0.00053 0.00022 0.00006 -0.00007 -0.00009 -0.00008 0.00016 -0.00001 0.00040 0.00009 -0.00005 -0.00005 -0.00003 0.00000 -0.00001 -0.00004 -0.00006 -0.00001 -0.00005 -0.00001 -0.00001 -0.00011 -0.00013 -0.00008 -0.00005 -0.00004 -0.00008 0.00041 -0.00012 -0.00011 0.00002 -0.00009 0.00024 0.00018 -0.00023 -0.00012 -0.00011 0.00012 -0.00001 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00000 -0.00032 0.00032 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00171 0.00214 0.00193 0.00061 0.00079 0.00073 -0.00005 0.00006 -0.00116 -0.00117 -0.00100 -0.00131 -0.00132 -0.00114 -0.00135 -0.00136 -0.00118 0.00076 0.00091 0.00091 0.00107 0.00095 0.00110 0.00075 0.00086 0.00082 0.00094 0.00058 0.00070 0.00027 0.00010 0.00011 -0.00005 -0.00024 -0.00014 -0.00008 0.00002 -0.00009 -0.00010 0.00007 0.00006 0.00003 -0.00002 -0.00008 -0.00013 0.00004 0.00004 0.00005 0.00005 -0.00001 -0.00001 0.00005 0.00004 0.00005 -0.00023 0.00036 0.00019 0.00009 -0.00004 -0.00008 0.00014 0.00004 -0.00001 0.00039 0.00007 -0.00005 -0.00006 -0.00004 0.00000 -0.00002 -0.00003 -0.00005 -0.00001 -0.00005 -0.00001 -0.00001 -0.00017 -0.00033 -0.00009 0.00017 -0.00017 -0.00005 0.00031 -0.00008 -0.00017 0.00007 0.00003 0.00004 0.00032 -0.00025 -0.00021 -0.00010 0.00009 0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00002 -0.00013 -0.00026 0.00039 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00190 0.00228 0.00192 0.00045 0.00089 0.00068 -0.00007 -0.00016 -0.00087 -0.00115 -0.00093 -0.00095 -0.00123 -0.00101 -0.00088 -0.00116 -0.00094 0.00057 0.00069 0.00085 0.00097 0.00085 0.00096 0.00142 0.00133 0.00171 0.00163 0.00146 0.00138 0.00018 0.00006 0.00007 -0.00005 -0.00017 -0.00008 -0.00005 0.00003 -0.00005 -0.00007 0.00007 0.00005 0.00002 -0.00003 -0.00007 -0.00011 0.00002 0.00003 0.00004 0.00005 -0.00001 -0.00001 0.00004 0.00004 2.78143 1.88892 2.76304 1.88968 2.61411 1.88453 2.38242 2.95948 2.87436 2.09814 2.90063 2.07822 2.67787 2.67163 2.66800 2.07537 2.67093 2.06632 2.67341 2.07059 2.67109 2.07074 2.07072 1.86738 1.84332 1.92618 1.86970 1.90499 1.92902 1.95229 1.89408 1.91355 1.91908 1.88778 1.86675 1.90887 1.95526 1.92463 2.08147 2.11701 2.08460 2.10181 2.09621 2.08513 2.09684 2.07604 2.11009 2.13792 1.96779 2.17737 2.09476 2.09230 2.09612 2.10033 2.08928 2.09358 2.08799 2.09640 2.09878 1.10867 -3.05759 -0.95177 -0.56648 1.51693 -2.69336 0.04489 -3.08139 0.85711 -1.21338 2.93040 -1.22971 2.98299 0.84359 2.94017 0.86968 -1.26972 2.91086 -0.24694 -1.30640 1.81899 0.79559 -2.36220 1.70792 -1.41795 -2.48542 0.67189 -0.32784 2.82947 3.11705 -0.03306 -0.00864 3.12443 -3.11831 0.04537 0.00705 -3.11245 0.00271 3.13959 -3.13041 0.00647 0.00044 -3.13992 3.11951 -0.02085 0.00482 3.14052 -3.13205 0.00365 -0.00640 3.14109 3.13395 -0.00174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000038 0.006629 0.001350 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.840339e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 9 9 11 11 12 12 13 5 20 6 22 10 23 10 6 7 14 10 15 8 9 11 16 12 17 13 18 13 19 21 1.4718 0.9997 1.462 0.9999 1.3833 0.9973 1.2608 1.566 1.521 1.1103 1.5347 1.0997 1.4171 1.4138 1.4119 1.0982 1.4134 1.0935 1.4147 1.0957 1.4135 1.0958 1.0958 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 5 6 10 1 1 1 6 6 7 2 2 2 5 5 10 5 5 8 7 7 11 7 7 12 3 3 4 8 8 13 9 9 13 11 11 12 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 22 23 6 7 14 7 14 14 5 10 15 10 15 15 8 9 9 11 16 16 12 17 17 4 6 6 13 18 18 13 19 19 12 21 21 107.0028 105.6336 110.3671 107.1161 109.158 110.5273 111.84 108.5271 109.648 109.9507 108.1601 106.9544 109.3519 112.0426 110.2855 119.265 121.2905 119.4379 120.4248 120.1029 119.4706 120.1416 118.948 120.8982 122.5012 112.7607 124.7317 120.0208 119.8803 120.0983 120.3389 119.7072 119.9538 119.6336 120.1149 120.2507 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 20 22 22 22 23 23 1 1 1 7 7 7 14 14 14 1 1 6 6 14 14 2 2 5 5 15 15 5 5 9 9 5 5 8 8 7 7 16 16 7 7 17 17 8 8 18 18 9 9 19 1 1 1 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 5 5 5 6 6 6 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 6 7 14 5 10 15 4 6 2 10 15 2 10 15 2 10 15 8 9 8 9 8 9 3 4 3 4 3 4 11 16 11 16 12 17 12 17 13 18 13 18 13 19 13 19 12 21 12 21 11 21 11 63.4131 -175.3175 -54.6423 -32.4828 86.8625 -154.3573 2.5762 -176.5414 49.1587 -69.4559 167.9531 -70.4025 170.9829 48.3918 168.5097 49.8951 -72.696 166.7473 -14.1879 -74.9003 104.1645 45.5358 -135.3995 97.7753 -81.3192 -142.502 38.4036 -18.8678 162.0377 178.5835 -1.898 -0.4988 179.0197 -178.6561 2.6043 0.4071 -178.3325 0.1583 179.8894 -179.3633 0.3679 0.0238 -179.9025 178.7384 -1.1878 0.2748 179.9372 -179.4558 0.2066 -0.3662 179.9719 179.5599 -DE/DX = 0.0|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.09389999999996 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0.11440 0.16805 -0.16269 0.20847 0.09204 0.10660 -0.07462 -0.29921 0.75951 0.02565 0.17946 0.04423 -0.00045 0.23548 -0.10594 0.13145 -0.41301 0.36913 -0.04131 -0.23113 -0.00904 -0.01347 0.00600 -0.00075 0.00298 0.00206 -0.00204 -0.00084 -0.00078 -0.02295 -0.00198 0.00259 0.01629 0.00038 -0.00011 -0.00006 -0.00004 -0.00059 0.00021 0.00155 0.00033 0.00020 0.00014 0.00019 0.00009 0.00021 0.00924 -0.00031 0.00791 -0.00385 -0.00331 -0.01540 -0.02946 0.01391 0.04759 -0.08199 -0.01950 0.00950 -0.03332 -0.02521 0.03519 -0.01380 0.01586 -0.01662 0.03234 0.04026 -0.00321 0.00557 0.03683 -0.09067 0.02763 0.01677 0.01805 -0.00730 -0.01417 -0.01845 -0.01088 0.00816 -0.03279 -0.01463 0.06571 0.01404 -0.05640 -0.06189 1.11128 0.72093 0.47167 -0.07751 -0.03330 0.24927 -0.12336 0.23194 -0.00259 0.27108 0.46344 0.38337 -0.09783 -0.31223 -0.25271 0.01938 0.03460 -0.21396 0.55835 -0.13117 0.06198 -0.24592 -0.04483 0.08041 0.12932 0.05184 0.34228 0.02973 0.20941 0.15465 0.28888 -0.36858 0.02307 -0.18043 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13229 0.85951 0.93820 0.92225 1.13221 1.09632 1.22955 0.36302 0.36621 0.44246 1.13230 0.85950 0.94430 0.90072 1.34178 0.96033 1.15585 0.53186 0.19019 0.38911 1.13233 0.85941 0.95466 0.86985 1.08027 1.15371 1.22977 0.29023 0.38088 0.44427 1.13244 0.85924 0.97285 0.82602 1.20429 1.14221 1.06921 0.35869 0.38040 0.28197 1.17440 0.81398 0.74096 0.63737 0.91447 0.78562 0.86930 0.10933 0.12195 0.13797 1.17439 0.81404 0.74677 0.56847 0.86743 0.80378 0.90263 0.08278 0.08276 0.15445 1.17434 0.81389 0.75720 0.37809 0.88316 0.93155 0.79527 -0.16850 -0.20245 0.16393 1.17434 0.81404 0.75063 0.53215 0.92066 0.92829 0.78709 0.11235 0.16286 0.23656 1.17436 0.81401 0.75274 0.54931 0.91729 0.93892 0.77144 0.04616 0.19687 0.21729 1.17463 0.81385 0.81816 0.20891 0.91182 0.75493 0.78805 0.11183 0.12221 0.10175 1.17439 0.81413 0.75599 0.50712 0.91368 0.93495 0.77295 0.02474 0.10126 0.23002 1.17439 0.81411 0.75578 0.51114 0.91772 0.93462 0.76861 0.03934 0.09158 0.21921 1.17439 0.81414 0.75599 0.52108 0.93232 0.91400 0.77390 0.15204 -0.02685 0.22952 0.51224 0.25618 0.50640 0.21249 0.52027 0.24331 0.51305 0.21408 0.51941 0.25107 0.51910 0.25015 0.47194 0.14276 0.51918 0.24882 0.46511 0.17280 0.46954 0.15235 -0.3690 1.9538 -0.9119 2.1874 -65.6373 -68.2662 -82.5927 -5.6892 2.7613 1.3162 6.5281 3.8992 -10.4273 -5.6892 2.7613 1.3162 -11.1588 -12.6112 -0.8317 -4.3315 24.4080 25.5749 -2.1480 0.3903 1.2512 -0.6673 -2316.8209 -472.8364 -312.1205 -110.1118 -58.3521 56.2488 -46.4273 3.7544 -41.9054 -438.9999 -549.3351 -148.4261 10.4161 7.1133 27.1056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:23OOOO1CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s5;s6;s8;s9;s11;s12;s1;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752992 0.000000 4.346928 3.227173 0.000000 2.826174 3.147345 2.318869 0.000000 1.471840 2.480333 3.674613 2.922508 0.000000 2.444467 1.461950 2.431377 2.479871 1.566011 0.000000 2.439096 3.082338 4.859311 4.423600 1.521022 2.556978 0.000000 3.752318 3.979104 5.223032 5.285846 2.535552 3.244161 1.417093 0.000000 2.762997 3.526298 5.952769 5.263445 2.558534 3.533525 1.413799 2.444652 0.000000 2.989095 2.427208 1.383283 1.260764 2.529952 1.534741 3.885900 4.548065 4.875605 0.000000 4.883964 5.000562 6.527540 6.656603 3.839516 4.513926 2.455180 1.411869 2.826980 5.900172 0.000000 4.170961 4.648281 7.125316 6.638885 3.853380 4.725841 2.450176 2.820036 1.413405 6.156288 2.444793 0.000000 5.054892 5.283732 7.376626 7.241713 4.357947 5.130217 2.837310 2.448168 2.452345 6.593599 1.414736 1.413504 0.000000 2.131930 3.417188 3.681534 2.941662 1.110294 2.188633 2.163779 2.739302 3.355858 2.670806 4.107693 4.540845 4.845910 0.000000 3.411675 2.069863 2.491836 3.333247 2.225849 1.099715 2.756073 2.948959 3.873940 2.176029 4.138905 4.841355 4.953571 2.635331 0.000000 4.140423 4.242770 4.749202 5.104814 2.737776 3.211285 2.185274 1.098239 3.442154 4.287748 2.173750 3.918199 3.439839 2.592646 2.708921 0.000000 2.359441 3.449764 6.073589 5.045149 2.754934 3.700731 2.165872 3.430228 1.093463 4.870013 3.920188 2.186471 3.447820 3.639993 4.297195 4.338716 0.000000 5.866039 5.846346 7.046792 7.416354 4.710741 5.264639 3.446047 2.176093 3.922678 6.584731 1.095718 3.439443 2.181017 4.827505 4.716059 2.498067 5.015819 0.000000 4.790275 5.304839 8.011349 7.389474 4.732074 5.586302 3.440577 3.915817 2.175673 6.990275 3.438739 1.095793 2.178418 5.475486 5.784667 5.013965 2.518067 4.346653 0.000000 0.999693 3.025652 3.969677 2.056853 2.006545 2.612293 3.292247 4.496367 3.757442 2.593186 5.727360 5.166833 6.007750 2.341408 3.659714 4.696968 3.327069 6.656263 5.785151 0.000000 6.118080 6.272021 8.403644 8.333548 5.453692 6.186132 3.933095 3.441526 3.445712 7.664475 2.181249 2.181596 1.095785 5.920730 5.949070 4.344031 4.355897 2.514019 2.512678 7.082003 0.000000 2.145913 0.999876 3.855756 3.129123 2.415846 1.981135 3.049311 4.214828 3.205191 2.789804 5.207973 4.430430 5.299069 3.430034 2.840948 4.631259 2.840737 6.160577 4.963415 2.474633 6.296084 0.000000 4.911153 4.019824 0.997275 2.411635 4.421430 3.304544 5.716730 6.128973 6.791260 1.966790 7.463020 8.016387 8.313675 4.321311 3.477630 5.621583 6.827676 7.979136 8.883362 4.357547 9.354144 4.536712 0.000000 1.8323670 0.4289203 0.3943905 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4851 NPrTT= 25056 LenC2= 4515 LenP2D= 15704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.08D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.770772177584 -648.767794630624 0.002977546960 -648.977926694651 -0.210132064027 -648.986309362808 -0.008382668157 -649.038574442194 -0.052265079385 -649.040592189247 -0.002017747053 -649.040701950261 -0.000109761014 -649.040741890870 -0.000039940609 -649.040744087424 -0.000002196554 -649.040662091567 0.000081995857 -649.040662275525 -0.000000183958 -649.040662270584 0.000000004941 -649.040662323563 -0.000000052980 -649.040662332148 -0.000000008584 -649.040662332691 -0.000000000543 -649.040662332711 -0.000000000020 -649.040662332721 -0.000000000010 -649.040662333 17 6.466461515123e+02 -3.096999437798e+03 1.012610637742e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45187407e-01 7.68669626e-01 -3.58760067e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.009547907 -0.019302835 -0.016269899 0.002670352 -0.033862180 0.012719165 -0.007939265 0.020718521 0.020517837 -0.028924135 -0.037273339 -0.057055357 0.003301260 0.007007894 0.000412552 -0.004522919 0.021782906 0.000794756 -0.007372462 0.004792908 -0.004471986 -0.002035247 0.002168787 0.000419567 -0.003976385 -0.009537934 -0.001357903 0.033747158 0.029282794 0.041171071 0.004901917 0.009237821 0.003225621 0.004193311 -0.008150358 0.000300856 0.010606402 0.000353461 0.002974095 0.001274333 0.001664064 0.006726475 -0.004346194 -0.000883821 -0.012291494 -0.003637548 0.005244568 -0.000533802 -0.000451680 0.000480732 -0.001133829 0.002258843 0.003988168 0.001053602 0.002423077 -0.003697980 0.000117722 0.000354066 -0.000374459 0.001177920 0.004707016 0.000173748 0.001143237 -0.000152671 0.008841981 0.002270815 0.002468678 -0.002655449 -0.001911023 0.057055357 0.014068218 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -649.051664379171 -649.051697178117 -0.000032798947 -649.051695927863 0.000001250255 -649.051697668803 -0.000001740941 -649.051697668275 0.000000000528 -649.051697711831 -0.000000043556 -649.051697712083 -0.000000000251 -649.051697712108 -0.000000000025 -649.051697712109 -0.000000000001 -649.051697712 9 6.460299366061e+02 -3.079864669287e+03 1.004364404411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 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= 11325 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 O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.839326 -18.796372 -18.778009 -18.775852 -10.061954 -9.983182 -9.978863 -9.921061 -9.911399 -9.909942 -9.908035 -9.907331 -9.904133 -1.046801 -0.970677 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1.037539 1.064975 1.092833 1.126289 1.138368 1.175199 1.216027 1.277528 1.324909 1.332013 1.485241 1.526245 1.654012 1.681111 1.775422 22.282182 22.385786 22.520901 22.553410 22.567489 22.615046 22.657340 22.680044 22.775703 41.415219 41.485626 41.511868 41.519509 29.115816 29.117273 29.118068 29.117995 15.957116 15.957842 15.958795 15.954471 15.954864 15.956030 15.956138 15.955955 15.954647 2.505543 2.584322 2.659400 2.669273 1.516962 1.714085 1.692988 1.613570 1.769207 1.849046 1.469147 1.549616 1.517229 1.670002 1.182114 1.366389 2.287804 1.623334 1.500304 1.657129 1.519446 1.623216 1.213874 2.144691 1.321472 1.644223 1.568173 2.147541 1.892541 2.050717 2.419497 2.220444 1.922960 1.344747 1.508949 2.400338 1.424218 1.418481 1.581368 1.947750 1.699472 1.441448 1.629143 1.745485 1.618706 1.514581 1.440048 2.051191 1.292165 1.747523 1.535346 1.593408 1.960498 1.576272 1.239967 1.279837 1.640099 1.929946 1.325855 1.487667 1.478557 1.470669 1.977054 1.887058 1.870417 1.438621 1.985829 1.721712 1.687554 1.444189 1.594294 1.752244 1.906459 1.882251 2.087312 1.657405 2.303905 2.043139 2.526704 2.072687 1.772635 2.303442 1.858724 2.371198 2.491715 2.390571 2.291230 2.452138 3.332509 2.203391 1.962965 2.321745 2.710300 2.919328 2.548670 2.518252 2.731034 2.686494 2.987102 2.696681 3.014680 2.861754 2.940720 2.851969 2.869406 2.938552 2.935541 2.861845 2.984026 3.029708 2.955672 2.742850 2.796686 2.655460 2.575603 2.908374 2.777515 2.888917 2.813719 2.928686 4.799774 5.034824 5.008974 5.044822 57.411031 57.404921 57.410369 57.406228 57.398091 57.389465 57.389003 57.396235 57.382007 105.856166 105.847192 105.844835 105.846186 6.460299366061D+02 PT1229.600S Sun Mar 4 20:11:56 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.482005 -0.405927 -0.395379 -0.227338 -0.305348 -0.197502 0.473494 -0.418971 -0.378383 0.193862 -0.229223 -0.226500 -0.240532 0.231575 0.281106 0.236424 0.272876 0.229515 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0.94952 0.95796 0.98845 1.01436 1.03486 1.03754 1.06497 1.09283 1.12629 1.13837 1.17520 1.21603 1.27753 1.32491 1.33201 1.48524 1.52625 1.65401 1.68111 1.77542 22.28218 22.38579 22.52090 22.55341 22.56749 22.61505 22.65734 22.68004 22.77570 41.41522 41.48563 41.51187 41.51951 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.83933 -18.79637 -18.77801 -18.77585 -10.06195 -9.98318 -9.97886 -9.92106 -9.91140 -9.90994 -9.90803 -9.90733 -9.90413 -1.04680 -0.97068 -0.95632 -0.93283 -0.78145 -0.72245 -0.68430 -0.67647 -0.62192 -0.56967 -0.55054 -0.52881 -0.49622 -0.47573 -0.46032 -0.44971 -0.44059 -0.42268 -0.40887 -0.40016 -0.39242 -0.37572 -0.37471 -0.36104 -0.32730 -0.31703 -0.30681 -0.30497 -0.30045 -0.29109 -0.27164 -0.25307 -0.23419 -0.22590 -0.22179 -0.08592 -0.04302 -0.03852 0.01740 0.03249 0.08097 0.09112 0.09429 0.10295 0.10922 0.12423 0.13133 0.13584 0.14137 0.16025 0.16274 0.16711 0.18734 0.19267 0.21106 0.22500 0.23388 0.26296 0.27360 0.27911 0.28481 0.29645 0.30935 0.32023 0.32962 0.33402 0.35158 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|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 1.13234 0.85947 0.94081 0.93132 1.10517 1.08754 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0.51345 0.25639 0.51284 0.21093 0.51617 0.25831 0.51228 0.21517 0.51611 0.25775 0.51593 0.25742 0.46736 0.14998 0.51581 0.25535 0.47222 0.16826 0.47000 0.14537 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 O O O O C C C C C C C C C H H H H H H H H H H -0.480290 -0.407380 -0.386299 -0.266411 -0.312352 -0.192211 0.474146 -0.400679 -0.383246 0.227827 -0.228176 -0.220987 -0.236846 0.230160 0.276233 0.225521 0.272545 0.226136 0.226651 0.382664 0.228839 0.359521 0.384634 0.00000 -2.50466749e-01 8.43854556e-01 -1.74680261e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6366 2.1449 -0.4440 2.2810 -62.5659 -68.7358 -85.1521 -5.6105 2.2890 0.4958 9.5854 3.4154 -13.0008 -5.6105 2.2890 0.4958 -27.1063 -12.4921 2.8142 -0.5333 21.8091 26.5432 1.4011 1.6566 3.1647 2.1598 -2273.3344 -464.0306 -348.7868 -97.5995 -54.3537 69.6440 -51.3504 -4.1731 -49.1503 -462.2348 -572.7766 -149.5053 4.3209 5.2503 29.4644 0 -649.0516977 4.211E-9 4.132E-5 7.1264815,2.5392961,-9.6657776,-4.1712862,1.7018452,0.3686265 C01 [X(C9H10O4)] -0.2504667 0.8438546 -0.1746803 @ 0.000014376 -0.000069479 -0.000004937 -0.000027000 -0.000000509 0.000195044 -0.000022366 0.000039081 0.000026897 -0.000081847 0.000068614 0.000073904 0.000047186 0.000027043 0.000016170 -0.000020680 0.000042381 -0.000029216 0.000018441 -0.000047370 -0.000038386 -0.000000067 -0.000015091 0.000004524 0.000003793 0.000016045 0.000005120 -0.000002986 -0.000077132 -0.000116422 -0.000007142 -0.000020966 -0.000007608 -0.000002882 0.000033508 0.000003020 -0.000022833 -0.000006644 -0.000010515 -0.000000333 -0.000001091 -0.000011010 0.000012742 0.000025348 0.000019240 0.000009632 -0.000005983 -0.000006109 0.000000352 0.000008917 0.000004579 -0.000004297 -0.000008773 -0.000008052 -0.000006543 0.000004964 0.000008178 0.000069188 0.000040793 -0.000003398 -0.000010187 -0.000001962 -0.000000412 0.000025736 -0.000046581 -0.000098942 0.000007713 -0.000005116 -0.000021669 172.09389999999996 AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:23OOOO1CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s5;s6;s8;s9;s11;s12;s1;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000265740 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:23OOOO1CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s5;s6;s8;s9;s11;s12;s1;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28203.inp" -scrdir="/scratch/" chk=000265740-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000265740 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000211 0.000059 0.044555 0.015781 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.731743e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.4186270255 150 352 150 48 48 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 23 23 23 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 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:23OOOO1CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s5;s6;s8;s9;s11;s12;s1;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.752992 0.000000 4.346928 3.227174 0.000000 2.826174 3.147345 2.318869 0.000000 1.471841 2.480333 3.674613 2.922508 0.000000 2.444468 1.461950 2.431377 2.479871 1.566012 0.000000 2.439096 3.082337 4.859312 4.423599 1.521022 2.556978 0.000000 3.752318 3.979103 5.223032 5.285845 2.535551 3.244161 1.417092 0.000000 2.762998 3.526298 5.952769 5.263445 2.558534 3.533526 1.413799 2.444652 0.000000 2.989095 2.427208 1.383284 1.260763 2.529953 1.534741 3.885901 4.548065 4.875605 0.000000 4.883963 5.000562 6.527540 6.656603 3.839515 4.513926 2.455180 1.411869 2.826980 5.900172 0.000000 4.170961 4.648280 7.125316 6.638885 3.853380 4.725841 2.450176 2.820036 1.413405 6.156289 2.444793 0.000000 5.054891 5.283731 7.376627 7.241712 4.357947 5.130217 2.837310 2.448168 2.452344 6.593599 1.414736 1.413504 0.000000 2.131930 3.417189 3.681534 2.941662 1.110294 2.188634 2.163779 2.739301 3.355859 2.670806 4.107692 4.540845 4.845909 0.000000 3.411676 2.069863 2.491837 3.333247 2.225849 1.099715 2.756072 2.948958 3.873940 2.176030 4.138905 4.841354 4.953571 2.635332 0.000000 4.140423 4.242769 4.749201 5.104813 2.737775 3.211285 2.185274 1.098239 3.442154 4.287748 2.173750 3.918199 3.439839 2.592646 2.708920 0.000000 2.359441 3.449763 6.073589 5.045148 2.754935 3.700731 2.165872 3.430227 1.093463 4.870013 3.920188 2.186471 3.447820 3.639994 4.297194 4.338715 0.000000 5.866038 5.846345 7.046792 7.416353 4.710741 5.264639 3.446047 2.176093 3.922678 6.584730 1.095718 3.439443 2.181017 4.827505 4.716058 2.498067 5.015819 0.000000 4.790275 5.304838 8.011349 7.389473 4.732074 5.586302 3.440577 3.915816 2.175672 6.990275 3.438738 1.095793 2.178417 5.475486 5.784667 5.013964 2.518068 4.346652 0.000000 0.999694 3.025652 3.969677 2.056852 2.006545 2.612293 3.292247 4.496366 3.757442 2.593186 5.727360 5.166834 6.007750 2.341409 3.659714 4.696968 3.327069 6.656263 5.785151 0.000000 6.118081 6.272021 8.403644 8.333548 5.453692 6.186133 3.933095 3.441526 3.445713 7.664475 2.181249 2.181596 1.095785 5.920730 5.949070 4.344031 4.355898 2.514018 2.512678 7.082004 0.000000 2.145914 0.999875 3.855756 3.129122 2.415847 1.981135 3.049311 4.214827 3.205191 2.789804 5.207973 4.430430 5.299069 3.430034 2.840948 4.631259 2.840737 6.160577 4.963415 2.474633 6.296084 0.000000 4.911153 4.019825 0.997274 2.411636 4.421430 3.304544 5.716730 6.128973 6.791261 1.966790 7.463020 8.016387 8.313675 4.321312 3.477631 5.621583 6.827676 7.979136 8.883363 4.357547 9.354144 4.536712 0.000000 C9H10O4 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 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,8,9,7,5,6,10,1,2,3,4/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.3,13.1/rA:23OOOO1CCC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s1;s2s5;s5;s7;s7;s3s4s6;s8;s9;s11s12;s5;s6;s8;s9;s11;s12;s1;s13;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8323669 0.4289203 0.3943905 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= 4851 NPrTT= 25056 LenC2= 4515 LenP2D= 15704. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.08D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.788140220448 -648.749966642076 0.038173578372 -648.971809209940 -0.221842567864 -648.900578723541 0.071230486399 -649.035643147270 -0.135064423729 -649.051082782976 -0.015439635706 -649.051653044527 -0.000570261551 -649.051742470047 -0.000089425519 -649.051746359016 -0.000003888970 -649.051692068544 0.000054290472 -649.051692007917 0.000000060627 -649.051692235447 -0.000000227529 -649.051692285915 -0.000000050469 -649.051692308998 -0.000000023083 -649.051692311854 -0.000000002855 -649.051692311868 -0.000000000014 -649.051692311881 -0.000000000013 -649.051692312 17 6.460300280522e+02 -3.079864719258e+03 1.004364371868e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 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= 11325 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861786. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 2.12D+02 7.08D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 6.31D+01 1.61D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 3.26D-01 6.87D-02. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 1.28D-04 1.24D-03. 52 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 3.32D-08 1.77D-05. 5 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 2.72D-12 2.07D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 8.91D-16 2.52D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 335 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 106.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.800 -0.530 107.981 12.527 -5.980 67.318 228.387 2.691 231.249 34.212 -11.784 120.266 (Enter /mnt/data/applications/G09/g09/l716.exe) PT831.200S Sun Mar 4 20:15:37 2018 -18.83933 -18.79637 -18.77800 -18.77585 -10.06195 -9.98318 -9.97885 -9.92106 -9.91140 -9.90994 -9.90803 -9.90733 -9.90413 -1.04680 -0.97068 -0.95632 -0.93282 -0.78145 -0.72245 -0.68430 -0.67647 -0.62192 -0.56967 -0.55054 -0.52881 -0.49622 -0.47572 -0.46032 -0.44971 -0.44059 -0.42267 -0.40886 -0.40016 -0.39242 -0.37572 -0.37472 -0.36104 -0.32730 -0.31702 -0.30681 -0.30497 -0.30045 -0.29109 -0.27164 -0.25307 -0.23419 -0.22590 -0.22179 -0.08592 -0.04302 -0.03852 0.01740 0.03250 0.08097 0.09113 0.09429 0.10296 0.10922 0.12423 0.13133 0.13585 0.14138 0.16025 0.16275 0.16711 0.18734 0.19268 0.21106 0.22501 0.23389 0.26297 0.27361 0.27912 0.28481 0.29647 0.30935 0.32024 0.32963 0.33398 0.35158 0.36582 0.36863 0.37433 0.37680 0.39036 0.40148 0.40612 0.42067 0.42216 0.43465 0.44741 0.45499 0.48298 0.49579 0.51179 0.52365 0.55379 0.58019 0.59885 0.61377 0.61873 0.62957 0.64674 0.65748 0.69194 0.70150 0.72232 0.72879 0.75144 0.78401 0.81004 0.82339 0.83864 0.87847 0.90874 0.91729 0.92308 0.94953 0.95796 0.98845 1.01438 1.03485 1.03755 1.06497 1.09284 1.12631 1.13837 1.17520 1.21603 1.27752 1.32491 1.33202 1.48522 1.52624 1.65401 1.68110 1.77542 22.28218 22.38579 22.52090 22.55341 22.56749 22.61505 22.65734 22.68004 22.77570 41.41521 41.48562 41.51187 41.51951 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 O O O O C C C C C C C C C H H H H H H H H H H -0.480285 -0.407440 -0.386296 -0.266422 -0.312244 -0.192072 0.474221 -0.400738 -0.383326 0.227800 -0.228145 -0.220935 -0.236899 0.230133 0.276166 0.225521 0.272542 0.226110 0.226634 0.382649 0.228867 0.359523 0.384635 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.097635 -0.047917 -0.001661 -0.266422 -0.082111 0.084094 0.474221 -0.175217 -0.110784 0.227800 -0.002034 0.005699 -0.008032 0.00000 -3.08507759e-01 6.61009091e-01 -5.22633501e-01 1.42800223e+02 -5.29678706e-01 1.07981213e+02 1.25268545e+01 -5.98009016e+00 6.73176466e+01 -12.0238 -6.8076 0.0006 0.0008 0.0009 1.8521 26.3002 54.3812 67.4753 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.9871 54.3758 67.4599 86.5406 185.1333 215.4847 239.6438 268.3851 283.1398 335.5455 401.5011 407.6131 486.3458 494.8383 548.7117 615.8363 623.3229 633.4014 667.3999 701.6263 711.9810 731.8945 768.7786 818.4679 854.3976 855.4519 915.3934 934.5049 976.6841 983.7453 990.3244 999.9139 1017.4703 1026.9869 1072.1305 1088.2080 1173.0233 1182.0231 1188.0476 1200.6034 1231.2476 1242.1552 1296.4419 1324.1087 1355.5030 1370.1035 1387.3277 1403.0082 1438.9614 1485.6845 1596.9135 1616.9583 1619.5369 2971.4766 3100.5860 3107.3230 3128.3268 3142.3415 3160.1114 3176.3935 3420.1899 3434.2302 3489.2942 4.3516 7.7656 6.9341 5.2687 6.7906 5.4235 5.1721 5.1426 7.3312 7.2096 2.9386 4.4366 1.2570 2.8631 3.7008 6.0213 1.4506 3.5063 1.2417 2.5415 2.4312 2.6741 2.3620 4.6026 2.1039 1.7154 2.1103 2.0656 1.9238 2.3041 6.0185 1.3962 4.5214 2.1737 2.0568 1.6803 1.0563 1.2165 1.5903 1.3766 1.1894 1.3361 1.3804 1.2746 1.8492 1.3468 7.7393 1.5217 2.1820 2.4003 6.2449 6.4791 7.1968 1.0844 1.0873 1.0883 1.0865 1.0927 1.0982 1.0965 1.0651 1.0648 1.0639 0.0017 0.0135 0.0186 0.0232 0.1371 0.1484 0.1750 0.2182 0.3463 0.4783 0.2791 0.4343 0.1752 0.4131 0.6565 1.3455 0.3321 0.8288 0.3259 0.7372 0.7261 0.8440 0.8225 1.8166 0.9049 0.7396 1.0419 1.0628 1.0812 1.3138 3.4777 0.8225 2.7578 1.3508 1.3929 1.1723 0.8563 1.0014 1.3225 1.1691 1.0623 1.2146 1.3670 1.3167 2.0018 1.4896 8.7763 1.7648 2.6620 3.1215 9.3830 9.9807 11.1217 5.6411 6.1584 6.1914 6.2647 6.3568 6.4615 6.5182 7.3405 7.3987 7.6315 0.7285 1.9594 2.0164 0.3478 5.5518 2.8230 8.8677 5.8954 1.8526 10.9645 0.0814 4.0717 79.9335 6.9259 58.6438 1.8988 154.7608 54.3424 221.1245 18.6180 42.5357 163.8694 9.8452 9.4268 13.7846 8.0679 16.1328 6.3220 12.4415 21.4910 0.3918 4.5429 43.3675 4.2555 262.3401 10.0678 0.6703 19.3829 26.6083 45.3590 11.2854 24.2234 14.0525 10.9448 34.9141 54.3934 2.0805 44.0892 12.0632 14.6473 0.7900 55.3645 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