Gaussian 09 GINC-KIMIK2067 CBGUSER 000284518 EM64L-G09RevD.01 29-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 156.11609999999996 0 1 AuxInfo=1/0/N:9,7,8,6,10,4,5,2,3,1/E:(8,9)/CRV:5.3,7.1,8.1,9.1/rA:18SO1O1OO1CCCCC3HHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7s8;s4s5s6;s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5978.inp" -scrdir="/scratch/" chk=000284518.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 000284518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 4 4 5 6 6 6 7 7 7 8 8 8 9 9 2 3 6 8 10 18 10 7 10 11 9 12 13 9 14 15 16 17 1.4436 1.442 1.8115 1.7649 1.3777 0.9977 1.2067 1.5319 1.4893 1.1273 1.5393 1.1135 1.1065 1.5244 1.1076 1.1092 1.1096 1.1076 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 6 10 1 1 1 7 7 10 6 6 6 9 9 12 1 1 1 9 9 14 7 7 7 8 8 16 4 4 5 1 1 1 1 1 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 6 8 6 8 8 18 7 10 11 10 11 11 9 12 13 12 13 13 9 14 15 14 15 15 8 16 17 16 17 17 5 6 6 119.7986 107.0753 109.3725 109.6663 109.9952 98.8605 112.0882 104.8953 112.6656 108.0036 114.5874 109.484 107.0408 109.5781 110.3018 110.7046 109.9963 110.7365 105.4626 105.5345 112.5589 111.814 111.5494 111.4044 104.1448 109.1218 110.5032 110.244 110.4249 111.0108 105.5035 119.8297 111.9322 128.2238 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 6 6 6 18 18 1 1 1 10 10 10 11 11 11 1 1 7 7 11 11 6 6 6 12 12 12 13 13 13 1 1 1 14 14 14 15 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 10 11 7 10 11 7 10 11 9 14 15 9 14 15 9 14 15 5 6 9 12 13 9 12 13 9 12 13 4 5 4 5 4 5 8 16 17 8 16 17 8 16 17 7 16 17 7 16 17 7 16 17 -119.1504 115.5634 -2.448 109.4085 -15.8778 -133.8891 -5.6296 -130.9159 111.0727 96.675 -25.2151 -142.0423 -129.8126 108.2974 -8.5299 -15.0298 -136.9198 106.2529 5.491 -175.7757 24.9203 -96.3151 147.3433 148.9915 27.756 -88.5855 -90.7607 148.0038 31.6623 91.3397 -90.0591 -28.4903 150.1109 -150.0842 28.517 -37.7203 83.88 -159.8835 83.6993 -154.7004 -38.464 -160.1244 -38.5241 77.7124 31.6963 -89.9515 153.3964 154.2354 32.5877 -84.0645 -89.852 148.5002 31.8481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 108 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3119 LenP2D= 10965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.42D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00361 0.00872 0.01911 0.02104 0.02255 0.03560 0.04086 0.04165 0.04694 0.04734 0.04969 0.05143 0.05743 0.06351 0.07064 0.07530 0.07613 0.07682 0.07902 0.09308 0.10064 0.10755 0.11721 0.13861 0.15448 0.16875 0.18831 0.21174 0.23846 0.24326 0.26497 0.27514 0.28650 0.29979 0.31917 0.32394 0.32661 0.32734 0.32888 0.32923 0.33200 0.33936 0.48785 0.49345 0.56976 0.97839 1.00336 RFO step: Lambda=-2.21709209D-07. 1 2 0.00141499 0.00000091 0.00000190 0.00000178 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.08642 3.07676 3.92297 3.68704 2.64947 1.87931 2.36218 2.89714 2.82984 2.07840 2.95136 2.08331 2.08774 2.88444 2.07686 2.08023 2.08859 2.08744 2.11456 1.84993 1.88307 1.98190 1.96372 1.59868 1.90836 1.79753 1.86118 1.73808 2.06880 2.01653 1.93520 1.93960 1.90736 1.90822 1.91232 1.90837 1.88721 1.79138 1.82382 1.82383 2.02506 1.99913 1.96801 1.90571 1.93371 1.90581 1.91756 1.91973 1.88122 2.14469 1.94421 2.19365 -1.87659 2.21636 0.20362 2.04338 -0.14686 -2.15960 0.02808 -2.16216 2.10829 1.39936 -0.72118 -2.79214 -2.50591 1.65674 -0.41422 -0.47471 -2.59524 1.61698 0.08621 -3.01916 0.43608 -1.67646 2.54425 2.48476 0.37222 -1.69025 -1.43901 2.73164 0.66917 1.41867 -1.68546 -0.59610 2.58295 -2.98904 0.19001 -0.88051 1.23372 -2.98009 1.22911 -2.93984 -0.87047 -2.98860 -0.87437 1.19500 0.82921 -1.29481 2.92023 2.80608 0.68206 -1.38609 -1.13616 3.02300 0.95485 0.00012 0.00015 -0.00019 0.00004 -0.00004 -0.00001 -0.00007 0.00004 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00034 0.00024 -0.00116 0.00002 -0.00003 -0.00003 -0.00010 0.00011 0.00034 -0.00010 0.00035 0.00002 -0.00009 0.00006 -0.00002 -0.00003 0.00008 -0.00010 0.00001 0.00052 0.00019 -0.00055 -0.00016 0.00002 -0.00002 0.00041 -0.00026 0.00067 -0.00006 -0.00026 -0.00027 -0.00007 -0.00001 0.00004 -0.00010 0.00011 0.00003 -0.00004 0.00005 -0.00030 0.00012 0.00010 0.00000 -0.00012 -0.00003 0.00002 -0.00025 0.00038 0.00001 0.00026 -0.00018 -0.00007 0.00061 0.00059 0.00070 0.00058 0.00056 0.00067 0.00088 0.00086 0.00097 -0.00007 -0.00021 -0.00010 -0.00001 -0.00015 -0.00004 -0.00065 -0.00079 -0.00068 0.00051 0.00031 -0.00096 -0.00078 -0.00083 -0.00101 -0.00084 -0.00089 -0.00188 -0.00170 -0.00175 -0.00076 -0.00097 -0.00106 -0.00127 -0.00023 -0.00044 0.00073 0.00032 0.00032 0.00061 0.00020 0.00020 0.00065 0.00024 0.00024 0.00010 0.00038 0.00029 0.00019 0.00047 0.00038 0.00044 0.00071 0.00062 0.00007 0.00008 -0.00074 -0.00004 -0.00011 -0.00002 -0.00007 0.00011 -0.00005 0.00008 -0.00033 -0.00002 0.00005 -0.00008 0.00000 0.00006 -0.00001 0.00005 0.00001 0.00000 -0.00004 -0.00013 0.00016 0.00000 0.00013 0.00003 0.00015 0.00025 -0.00030 -0.00002 0.00003 -0.00009 0.00010 0.00007 -0.00013 -0.00002 0.00008 -0.00027 0.00023 0.00009 0.00005 -0.00006 -0.00002 -0.00016 -0.00002 0.00005 0.00025 -0.00008 -0.00003 0.00002 -0.00016 0.00014 0.00055 0.00081 0.00063 0.00066 0.00092 0.00074 0.00051 0.00077 0.00059 -0.00064 -0.00067 -0.00079 -0.00053 -0.00056 -0.00067 -0.00064 -0.00066 -0.00078 0.00027 0.00026 -0.00020 -0.00004 -0.00024 -0.00016 0.00000 -0.00019 -0.00050 -0.00035 -0.00054 -0.00031 -0.00032 -0.00028 -0.00029 0.00007 0.00005 -0.00029 -0.00010 -0.00013 -0.00032 -0.00013 -0.00015 -0.00031 -0.00012 -0.00014 0.00064 0.00061 0.00055 0.00076 0.00074 0.00067 0.00072 0.00069 0.00063 0.00041 0.00032 -0.00190 -0.00002 -0.00014 -0.00004 -0.00017 0.00023 0.00028 -0.00002 0.00002 0.00000 -0.00004 -0.00002 -0.00003 0.00003 0.00008 -0.00006 0.00002 0.00052 0.00015 -0.00068 0.00001 0.00002 0.00011 0.00043 -0.00010 0.00093 -0.00036 -0.00028 -0.00025 -0.00017 0.00009 0.00012 -0.00023 0.00010 0.00011 -0.00032 0.00028 -0.00021 0.00017 0.00004 -0.00002 -0.00028 -0.00005 0.00007 -0.00001 0.00031 -0.00002 0.00028 -0.00033 0.00006 0.00116 0.00141 0.00133 0.00124 0.00149 0.00141 0.00139 0.00163 0.00156 -0.00071 -0.00088 -0.00088 -0.00054 -0.00071 -0.00071 -0.00129 -0.00145 -0.00146 0.00078 0.00057 -0.00116 -0.00082 -0.00107 -0.00117 -0.00084 -0.00108 -0.00238 -0.00205 -0.00229 -0.00108 -0.00129 -0.00133 -0.00155 -0.00016 -0.00038 0.00045 0.00022 0.00020 0.00030 0.00007 0.00005 0.00035 0.00012 0.00010 0.00074 0.00099 0.00084 0.00095 0.00120 0.00105 0.00116 0.00141 0.00125 3.08683 3.07708 3.92107 3.68702 2.64933 1.87927 2.36201 2.89737 2.83013 2.07838 2.95138 2.08331 2.08771 2.88442 2.07684 2.08026 2.08866 2.08738 2.11458 1.85045 1.88321 1.98122 1.96372 1.59869 1.90847 1.79796 1.86108 1.73901 2.06844 2.01625 1.93495 1.93943 1.90744 1.90833 1.91209 1.90847 1.88731 1.79106 1.82410 1.82362 2.02523 1.99918 1.96799 1.90543 1.93365 1.90588 1.91756 1.92004 1.88120 2.14497 1.94388 2.19371 -1.87543 2.21776 0.20495 2.04462 -0.14537 -2.15819 0.02947 -2.16053 2.10985 1.39864 -0.72206 -2.79303 -2.50645 1.65604 -0.41493 -0.47599 -2.59669 1.61552 0.08698 -3.01859 0.43492 -1.67729 2.54319 2.48359 0.37138 -1.69133 -1.44139 2.72959 0.66688 1.41760 -1.68676 -0.59743 2.58140 -2.98921 0.18963 -0.88007 1.23394 -2.97989 1.22940 -2.93978 -0.87042 -2.98825 -0.87425 1.19510 0.82995 -1.29382 2.92107 2.80703 0.68326 -1.38504 -1.13501 3.02440 0.95610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000190 0.000031 0.005637 0.001415 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.781172e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 1 4 4 5 6 6 6 7 7 7 8 8 8 9 9 2 3 6 8 10 18 10 7 10 11 9 12 13 9 14 15 16 17 1.6333 1.6282 2.0759 1.9511 1.402 0.9945 1.25 1.5331 1.4975 1.0998 1.5618 1.1024 1.1048 1.5264 1.099 1.1008 1.1052 1.1046 -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 = -0.0001|-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 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 2 2 2 3 3 6 10 1 1 1 7 7 10 6 6 6 9 9 12 1 1 1 9 9 14 7 7 7 8 8 16 4 4 5 1 1 1 1 1 1 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 3 6 8 6 8 8 18 7 10 11 10 11 11 9 12 13 12 13 13 9 14 15 14 15 15 8 16 17 16 17 17 5 6 6 121.1552 105.9931 107.8918 113.5545 112.5126 91.5974 109.3411 102.9908 106.6379 99.5848 118.5337 115.5386 110.8788 111.1309 109.2835 109.3328 109.5679 109.3416 108.1289 102.6386 104.4973 104.4975 116.0272 114.5419 112.7587 109.1891 110.7932 109.195 109.8683 109.9926 107.786 122.8818 111.3952 125.6867 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2 2 2 3 3 3 8 8 8 2 2 2 3 3 3 6 6 6 18 18 1 1 1 10 10 10 11 11 11 1 1 7 7 11 11 6 6 6 12 12 12 13 13 13 1 1 1 14 14 14 15 15 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 7 10 11 7 10 11 7 10 11 9 14 15 9 14 15 9 14 15 5 6 9 12 13 9 12 13 9 12 13 4 5 4 5 4 5 8 16 17 8 16 17 8 16 17 7 16 17 7 16 17 7 16 -107.5206 126.9878 11.6665 117.0771 -8.4145 -123.7358 1.6091 -123.8825 120.7962 80.1773 -41.3204 -159.9779 -143.578 94.9244 -23.7331 -27.1986 -148.6963 92.6462 4.9393 -172.9849 24.9853 -96.0544 145.7751 142.3662 21.3266 -96.844 -82.449 156.5113 38.3408 81.284 -96.5698 -34.1541 147.9921 -171.2594 10.8868 -50.4497 70.6869 -170.7467 70.4228 -168.4407 -49.8743 -171.2342 -50.0977 68.4687 47.5103 -74.1872 167.3167 160.7765 39.0789 -79.4172 -65.0974 173.205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 156.11609999999996 AuxInfo=1/0/N:9,7,8,6,10,4,5,2,3,1/E:(8,9)/CRV:5.3,7.1,8.1,9.1/rA:18SO1O1OO1CCCCC3HHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7s8;s4s5s6;s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.443646 0.000000 1.442008 2.496510 0.000000 3.439192 4.636345 3.269937 0.000000 3.507802 4.092950 3.506461 2.237935 0.000000 1.811522 2.627074 2.668192 2.376727 2.428602 0.000000 2.656100 3.605394 3.551153 2.724077 3.658523 1.531863 0.000000 1.764927 2.624771 2.633412 4.146442 4.907574 2.716893 2.496111 0.000000 2.622942 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0.00032 0.00963 0.00352 -0.00549 -0.01123 0.02105 0.00748 -0.06112 -0.01055 -0.06980 -0.00195 -0.04654 0.03532 0.01834 -0.01718 0.03592 -0.02360 0.02022 0.04814 -0.01684 -0.05390 -0.05644 -0.03177 0.00538 -0.01761 0.01018 0.01465 -0.01253 -0.02844 0.02541 -0.63773 -0.31896 0.45097 0.98973 0.34316 0.19847 -0.36076 -0.20935 -0.01350 -0.33333 -0.25994 -0.10669 0.65365 -0.15350 -0.03568 0.14641 -0.39909 0.01010 0.03805 0.06422 -0.07500 0.25284 -0.61544 0.45784 -0.25714 0.39486 -0.12621 0.28732 0.03727 -0.27539 -0.01414 0.07849 0.22518 -0.23841 0.21447 -0.01801 0.05513 -0.06074 -0.12429 -0.07007 -0.03789 -0.11434 -0.74534 -0.20584 1.41681 0.01835 1.02098 -0.36550 -0.76263 -0.19232 0.18410 -0.13521 0.30823 -0.36995 -0.52803 0.04207 0.59781 -0.47891 -0.05010 0.25294 -0.12954 -0.34309 0.13149 -0.18739 0.36531 -0.27526 0.02905 -0.04410 -0.04088 -0.01159 -0.00292 -0.03762 -0.05904 0.04948 0.02978 -0.00059 0.00031 -0.00766 0.00152 -0.00253 1 S 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 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 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 1 S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74091 1.22756 0.97468 1.00702 1.15720 0.39750 1.79999 1.80028 1.80051 0.20832 0.20834 0.20732 0.75198 0.75000 0.75993 0.42750 0.39958 0.22862 1.13252 0.85908 0.95398 1.03382 1.19075 1.16030 1.06492 0.43512 0.40556 0.34322 1.13251 0.85908 0.95428 1.03089 1.18708 1.16227 1.06920 0.43107 0.40365 0.34722 1.13230 0.85946 0.94976 0.87425 1.11438 1.22997 1.12257 0.33979 0.46406 0.33706 1.13247 0.85918 0.97794 0.82999 1.17214 1.05014 1.18143 0.30002 0.29917 0.37388 1.17416 0.81395 0.71278 0.73101 0.86626 0.89030 0.94593 0.05291 0.04665 0.26790 1.17423 0.81428 0.72071 0.62279 0.87245 0.85695 0.95026 0.07033 0.10567 0.23942 1.17413 0.81414 0.72200 0.73003 0.91916 0.87057 0.94993 0.17192 0.05865 0.18765 1.17424 0.81430 0.72096 0.61882 0.87521 0.87764 0.92487 0.09041 0.13406 0.21078 1.17454 0.81397 0.80745 0.17754 0.90581 0.78718 0.78613 0.09868 0.13033 0.08894 0.49095 0.16852 0.50294 0.21706 0.51096 0.23603 0.49921 0.20457 0.49857 0.22090 0.51098 0.24341 0.50965 0.23911 0.46608 0.13834 1.1475 -6.6357 -1.2372 6.8469 -60.5106 -72.9245 -68.5473 -2.3324 0.8194 -2.1124 6.8169 -5.5970 -1.2199 -2.3324 0.8194 -2.1124 -23.4177 -22.2724 -4.0287 -8.3657 -19.2474 -33.9061 -12.6652 -14.2052 -0.9332 -1.2088 -884.7187 -586.7817 -260.4229 29.1193 72.6370 -12.9696 -9.2936 14.2049 -9.7409 -275.1067 -195.9046 -153.5804 -18.8943 -5.1072 -4.9281 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.11609999999996 AuxInfo=1/0/N:9,7,8,6,10,4,5,2,3,1/E:(8,9)/CRV:5.3,7.1,8.1,9.1/rA:18SO1O1OO1CCCCC3HHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7s8;s4s5s6;s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.633266 0.000000 1.628154 2.840769 0.000000 3.413330 4.849098 3.330212 0.000000 3.661643 4.478332 3.738094 2.330496 0.000000 2.075947 2.974133 3.108351 2.395831 2.447229 0.000000 2.844439 3.788020 3.990157 2.850053 3.730925 1.533101 0.000000 1.951097 2.903851 2.981658 3.981936 5.035370 2.888279 2.517169 0.000000 2.727606 3.407448 4.067543 4.032286 4.965573 2.552637 1.561794 1.526379 0.000000 2.886557 3.995580 3.163179 1.402040 1.250012 1.497488 2.605027 3.941009 3.846130 0.000000 2.505902 2.765001 3.697020 3.343108 2.625851 1.099841 2.239180 3.535235 3.055072 2.150832 0.000000 3.347588 4.587498 4.120770 2.342105 3.871541 2.163815 1.102441 2.841093 2.192694 2.662368 3.095976 0.000000 3.776427 4.443821 5.007117 3.543505 4.106455 2.166196 1.104787 3.469461 2.191505 3.158843 2.465748 1.787143 0.000000 2.467434 2.916468 3.433586 5.027934 5.926456 3.798503 3.501748 1.099028 2.238279 4.911248 4.262305 3.911281 4.350561 0.000000 2.468583 3.756163 2.930213 3.661553 5.152576 3.296269 2.858197 1.100810 2.222033 4.000726 4.162915 2.747165 3.892659 1.831853 0.000000 3.008369 3.120209 4.553753 4.830788 5.333115 2.901619 2.210495 2.167502 1.105234 4.362157 3.003767 3.106093 2.480936 2.479249 3.117091 0.000000 3.740522 4.456139 4.937638 4.607944 5.835756 3.495256 2.189480 2.168630 1.104623 4.660236 4.050651 2.456414 2.573881 2.714908 2.540640 1.785383 0.000000 4.154922 5.568438 3.751365 0.994488 2.414136 3.257230 3.832162 4.875908 5.020794 1.969338 4.097377 3.285702 4.459318 5.889435 4.472116 5.812123 5.582041 0.000000 1.5131265 0.9969337 0.8004366 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= 123 123 124 124 124 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3240 NPrTT= 16164 LenC2= 3099 LenP2D= 10709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.07D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -892.871940153228 -893.032081120163 -0.160140966936 -893.195216724430 -0.163135604266 -892.293761676859 0.901455047570 -893.310108074103 -1.016346397244 -893.374397488737 -0.064289414634 -893.385561887702 -0.011164398965 -893.386185599523 -0.000623711821 -893.386291755185 -0.000106155661 -893.386309697540 -0.000017942355 -893.386324182223 -0.000014484684 -893.386324258865 -0.000000076642 -893.386324246940 0.000000011925 -893.386324381385 -0.000000134445 -893.386324387580 -0.000000006195 -893.386324387874 -0.000000000294 -893.386324387959 -0.000000000086 -893.386324387955 0.000000000004 -893.386324387962 -0.000000000007 -893.386324388 19 8.919279284410e+02 -3.521294304759e+03 1.028750651681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31082572. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51477930e-01 -2.61069939e+00 -4.86748779e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 8 8 8 8 6 6 6 6 6 1 1 1 1 1 1 1 1 0.002627556 -0.107279152 -0.001859381 0.082591251 0.097857073 0.151909657 -0.081947699 0.101594645 -0.152310560 0.000015276 -0.014578592 -0.024199947 -0.035245460 0.044246271 0.039302110 -0.026974151 -0.044207297 0.041296061 -0.009846006 -0.019851256 -0.007271222 0.050544684 -0.047100701 -0.031578295 0.011779023 -0.016493855 0.007880296 0.015227319 -0.025880933 -0.026900748 0.003373245 0.005824408 -0.015733128 0.003486159 0.005442660 0.004790964 0.001514458 0.002253363 -0.000153441 -0.007729843 0.006509548 0.006023774 -0.010146672 0.004556072 0.004549861 -0.001910456 0.002718929 -0.000985781 -0.001549765 0.002684121 0.000621037 0.004191083 0.001704696 0.004618742 0.152310560 0.045191496 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -893.477378064418 -893.477428369810 -0.000050305391 -893.477424202236 0.000004167573 -893.477428851031 -0.000004648795 -893.477428865752 -0.000000014721 -893.477428983030 -0.000000117278 -893.477428996290 -0.000000013260 -893.477428996574 -0.000000000283 -893.477428996599 -0.000000000025 -893.477428996620 -0.000000000022 -893.477428997 10 8.902429220387e+02 -3.447488313264e+03 9.933205901048e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31080085. IVT= 66202 IEndB= 66202 NGot= 402653184 MDV= 372551858 LenX= 372551858 LenY= 372536041 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= 7750 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 O O O O O O O O O O O O O O O O O O O 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 -88.286335 -18.829819 -18.785932 -18.773962 -18.769889 -10.059621 -9.975622 -9.968203 -9.949445 -9.946077 -7.879227 -5.899473 -5.897208 -5.895730 -1.035104 -0.969974 -0.955880 -0.882714 -0.798503 -0.729656 -0.677438 -0.614161 -0.571206 -0.562163 -0.481623 -0.479038 -0.447532 -0.435959 -0.427009 -0.417621 -0.402135 -0.385719 -0.381169 -0.372777 -0.363557 -0.353671 -0.336922 -0.295046 -0.256097 -0.250321 -0.247860 -0.242091 -0.237133 -0.120655 -0.070152 -0.040374 -0.012458 0.009952 0.022564 0.063136 0.077313 0.090172 0.099629 0.108223 0.135793 0.139893 0.149014 0.158590 0.173823 0.185174 0.224761 0.231395 0.238923 0.253142 0.262041 0.279907 0.299933 0.300293 0.323252 0.362787 0.373357 0.389972 0.392162 0.418078 0.426420 0.455420 0.476088 0.490737 0.561722 0.583138 0.591050 0.599887 0.634673 0.652205 0.687614 0.738692 0.748661 0.768306 0.781262 0.784748 0.817240 0.834549 0.844475 0.857634 0.898662 0.938970 0.951547 0.976009 1.000373 1.025379 1.068768 1.105503 1.137764 1.198564 1.256734 1.350717 1.393255 1.475801 1.569418 1.682181 5.094795 5.104427 5.125299 7.300021 22.349467 22.461849 22.555763 22.594581 22.619947 41.409631 41.417314 41.434715 41.516500 191.523954 121.097880 29.116252 29.116981 29.119104 29.119456 15.957545 15.955174 15.955007 15.957829 15.957452 18.404450 17.466201 17.472241 17.475954 2.508531 2.610138 2.853229 2.859275 1.509295 1.536331 1.973142 2.141352 1.416654 2.018185 1.241029 1.501756 1.434965 2.155129 1.475962 1.849232 2.096218 1.877269 1.718469 1.717610 1.430007 1.998886 1.261610 2.388927 2.326596 2.303914 2.262089 2.340714 2.143424 2.683752 2.954698 2.420338 2.518343 2.501649 1.574830 1.170695 1.241943 1.230573 1.447653 1.970526 1.341613 2.098237 1.245979 1.346127 1.526779 1.421084 1.477703 1.551090 1.499085 1.564358 1.902277 1.417903 1.557444 1.561661 1.577878 2.088989 2.237975 2.385538 2.153719 1.823744 2.392120 2.526691 2.187757 2.610266 2.916799 2.578608 2.502505 2.584013 2.532353 2.586592 2.590879 2.661749 2.621573 2.581399 2.645103 2.729971 2.938343 2.745074 2.929479 2.874344 2.860644 2.802118 2.865920 3.200060 3.070987 2.879374 2.642239 2.745812 2.746647 3.003033 2.851368 3.438151 4.326484 4.570476 4.867683 5.197880 13.879482 13.810558 13.896233 29.680239 57.408838 57.412778 57.402211 57.387257 57.374852 105.857289 105.856920 105.853965 105.841933 495.268667 8.902429220387D+02 PT920S 2018-03-29T18:33:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O C C C C C H H H H H H H H 1.152760 -0.579264 -0.577261 -0.423607 -0.176363 -0.501865 -0.427080 -0.598192 -0.441276 0.229426 0.340534 0.279995 0.253011 0.296225 0.280527 0.245610 0.251244 0.395577 0.00000 -10.05962 -9.97562 -9.96820 -9.94945 -9.94608 -7.87923 -5.89947 -5.89721 -5.89573 -1.03510 -0.96997 -0.95588 -0.88271 -0.79850 -0.72966 -0.67744 -0.61416 -0.57121 -0.56216 -0.48162 -0.47904 -0.44753 -0.43596 -0.42701 -0.41762 -0.40214 -0.38572 -0.38117 -0.37278 -0.36356 -0.35367 -0.33692 -0.29505 -0.25610 -0.25032 -0.24786 -0.24209 -0.23713 -0.12065 -0.07015 -0.04037 -0.01246 0.00995 0.02256 0.06314 0.07731 0.09017 0.09963 0.10822 0.13579 0.13989 0.14901 0.15859 0.17382 0.18517 0.22476 0.23139 0.23892 0.25314 0.26204 0.27991 0.29993 0.30029 0.32325 0.36279 0.37336 0.38997 0.39216 0.41808 0.42642 0.45542 0.47609 0.49074 0.56172 0.58314 0.59105 0.59989 0.63467 0.65221 0.68761 0.73869 0.74866 0.76831 0.78126 0.78475 0.81724 0.83455 0.84448 0.85763 0.89866 0.93897 0.95155 0.97601 1.00037 1.02538 1.06877 1.10550 1.13776 1.19856 1.25673 1.35072 1.39325 1.47580 1.56942 1.68218 5.09480 5.10443 5.12530 7.30002 22.34947 22.46185 22.55576 22.59458 22.61995 41.40963 41.41731 41.43472 41.51650 191.52395 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -88.28634 -18.82982 -18.78593 -18.77396 -18.76989 -10.05962 -9.97562 -9.96820 -9.94945 -9.94608 -7.87923 -5.89947 -5.89721 -5.89573 -1.03510 -0.96997 -0.95588 -0.88271 -0.79850 -0.72966 -0.67744 -0.61416 -0.57121 -0.56216 -0.48162 -0.47904 -0.44753 -0.43596 -0.42701 -0.41762 -0.40214 -0.38572 -0.38117 -0.37278 -0.36356 -0.35367 -0.33692 -0.29505 -0.25610 -0.25032 -0.24786 -0.24209 -0.23713 -0.12065 -0.07015 -0.04037 -0.01246 0.00995 0.02256 0.06314 0.07731 0.09017 0.09963 0.10822 0.13579 0.13989 0.14901 0.15859 0.17382 0.18517 0.22476 0.23139 0.23892 0.25314 0.26204 0.27991 0.29993 0.30029 0.32325 0.36279 0.37336 0.38997 0.39216 0.41808 0.42642 0.45542 0.47609 0.49074 0.56172 0.58314 0.59105 0.59989 0.63467 0.65221 0.68761 0.73869 0.74866 0.76831 0.78126 0.78475 0.81724 0.83455 0.84448 0.85763 0.89866 0.93897 0.95155 0.97601 1.00037 1.02538 1.06877 1.10550 1.13776 1.19856 1.25673 1.35072 1.39325 1.47580 1.56942 1.68218 5.09480 5.10443 5.12530 7.30002 22.34947 22.46185 22.55576 22.59458 22.61995 41.40963 41.41731 41.43472 41.51650 191.52395 0.39617 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11466 -0.00001 0.00023 0.00013 0.00110 0.02280 -0.00034 0.00050 0.00397 -0.00163 0.01395 0.01408 0.00496 0.01305 -0.00346 -0.00730 -0.00134 0.00181 -0.00229 0.00181 -0.00075 -0.00077 -0.00030 -0.00047 -0.00188 0.00097 0.00111 0.00035 0.00021 0.00124 -0.00048 0.00030 0.00021 0.01377 0.01443 -0.00032 -0.00159 0.00295 -0.00029 -0.00093 0.00318 -0.00045 -0.00001 0.00211 -0.00164 -0.00033 0.00016 0.00067 0.00021 0.00155 0.00189 -0.00140 -0.00098 -0.00096 0.00027 0.00019 0.00103 -0.00583 -0.00212 0.00720 -0.00535 -0.00678 -0.00164 0.00198 0.00117 -0.00730 0.00510 -0.00954 -0.00374 -0.00328 -0.00429 0.00130 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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 1 S 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 0.74108 1.22731 0.97818 1.00560 1.14754 0.58669 1.79752 1.79693 1.79629 0.20980 0.20958 0.20861 0.69921 0.69376 0.69769 0.49246 0.44707 0.32004 1.13288 0.85891 0.97942 1.02326 1.10649 1.18924 0.95688 0.45039 0.48006 0.36474 1.13289 0.85888 0.98210 1.02209 1.14428 1.09059 1.01600 0.46347 0.42100 0.39827 1.13236 0.85940 0.95360 0.88500 1.14526 1.23538 1.06568 0.37100 0.48006 0.29368 1.13257 0.85911 0.98192 0.85078 1.14268 1.01730 1.20451 0.30630 0.31846 0.39001 1.17444 0.81391 0.72665 0.72500 0.82048 0.82950 0.92610 0.05990 0.07898 0.25670 1.17426 0.81428 0.72441 0.63479 0.85928 0.86253 0.94993 0.08083 0.10021 0.20895 1.17440 0.81408 0.73068 0.74611 0.89997 0.81040 0.91152 0.22999 0.08267 0.15688 1.17427 0.81429 0.72439 0.62430 0.86740 0.88493 0.91507 0.07759 0.15406 0.17747 1.17463 0.81401 0.80720 0.22227 0.88407 0.77186 0.78418 0.09861 0.14703 0.08260 0.50393 0.15504 0.50826 0.22717 0.50886 0.24323 0.50436 0.20010 0.50422 0.21732 0.50956 0.23526 0.50805 0.24058 0.46937 0.13436 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O C C C C C H H H H H H H H 0.944635 -0.542264 -0.529570 -0.421417 -0.203630 -0.411660 -0.409475 -0.556704 -0.413769 0.213540 0.341032 0.264566 0.247912 0.295533 0.278460 0.255176 0.251369 0.396266 0.00000 4.63052549e-01 -2.68785560e+00 -7.36691898e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1770 -6.8318 -1.8725 7.1809 -64.2441 -72.7729 -68.2854 -3.7840 1.1161 -2.2897 4.1900 -4.3388 0.1488 -3.7840 1.1161 -2.2897 -19.0303 -31.6104 -10.6480 -9.0560 -18.6230 -38.7877 -15.4634 -14.1451 0.9423 -1.5066 -975.0042 -652.7037 -305.4253 7.4365 63.0807 -24.7480 2.3794 10.2287 -5.0360 -289.0906 -212.5120 -173.2889 -22.6714 -9.6473 -10.7377 0 -893.477429 6.112E-9 6.867E-5 3.1151991,-3.2258019,0.1106029,-2.8133329,0.8297737,-1.7023273 C01 [X(C5H8O4S1)] 0.4630525 -2.6878556 -0.7366919 @ -0.000122612 -0.000232725 0.000109505 0.000065896 0.000056945 0.000074992 -0.000087381 0.000074137 -0.000107769 0.000020419 -0.000009671 0.000047367 0.000050576 -0.000048098 -0.000016346 0.000186561 0.000213211 -0.000107429 0.000032833 -0.000053724 -0.000000309 0.000057349 -0.000001498 0.000007847 -0.000066468 -0.000026343 -0.000017911 -0.000122152 0.000049335 -0.000016711 -0.000016766 -0.000026542 0.000011912 0.000003109 -0.000004992 0.000002959 -0.000012398 0.000009114 0.000007179 -0.000005967 -0.000006662 -0.000034318 -0.000022818 -0.000007805 -0.000006066 0.000008091 0.000012127 0.000022351 0.000021235 0.000013885 0.000022721 0.000010492 -0.000010695 0.000000026 156.11609999999996 AuxInfo=1/0/N:9,7,8,6,10,4,5,2,3,1/E:(8,9)/CRV:5.3,7.1,8.1,9.1/rA:18SO1O1OO1CCCCC3HHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7s8;s4s5s6;s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000284518 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C5H8O4S)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.11609999999996 0 1 AuxInfo=1/0/N:9,7,8,6,10,4,5,2,3,1/E:(8,9)/CRV:5.3,7.1,8.1,9.1/rA:18SO1O1OO1CCCCC3HHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7s8;s4s5s6;s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6610.inp" -scrdir="/scratch/" chk=000284518-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 000284518 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 32 16 16 16 16 12 12 12 12 12 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000250 0.000083 0.006492 0.002259 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.026314e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.4473731600 124 284 124 43 43 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.11609999999996 AuxInfo=1/0/N:9,7,8,6,10,4,5,2,3,1/E:(8,9)/CRV:5.3,7.1,8.1,9.1/rA:18SO1O1OO1CCCCC3HHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7s8;s4s5s6;s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 1.633265 0.000000 1.628153 2.840768 0.000000 3.413331 4.849097 3.330213 0.000000 3.661643 4.478332 3.738095 2.330496 0.000000 2.075947 2.974133 3.108350 2.395830 2.447229 0.000000 2.844439 3.788020 3.990158 2.850053 3.730926 1.533102 0.000000 1.951097 2.903850 2.981658 3.981936 5.035371 2.888279 2.517169 0.000000 2.727606 3.407448 4.067543 4.032286 4.965573 2.552637 1.561793 1.526379 0.000000 2.886557 3.995580 3.163180 1.402040 1.250011 1.497488 2.605027 3.941009 3.846131 0.000000 2.505902 2.765000 3.697020 3.343107 2.625851 1.099841 2.239180 3.535234 3.055072 2.150831 0.000000 3.347588 4.587498 4.120771 2.342105 3.871541 2.163815 1.102441 2.841093 2.192695 2.662369 3.095976 0.000000 3.776427 4.443821 5.007117 3.543506 4.106455 2.166196 1.104787 3.469461 2.191504 3.158843 2.465748 1.787144 0.000000 2.467434 2.916467 3.433587 5.027934 5.926456 3.798502 3.501748 1.099028 2.238279 4.911248 4.262305 3.911281 4.350561 0.000000 2.468583 3.756162 2.930213 3.661553 5.152576 3.296269 2.858197 1.100810 2.222033 4.000726 4.162914 2.747165 3.892659 1.831853 0.000000 3.008369 3.120208 4.553753 4.830788 5.333115 2.901619 2.210496 2.167501 1.105233 4.362158 3.003767 3.106093 2.480937 2.479248 3.117090 0.000000 3.740523 4.456139 4.937638 4.607944 5.835756 3.495256 2.189480 2.168630 1.104623 4.660236 4.050650 2.456414 2.573882 2.714908 2.540640 1.785383 0.000000 4.154922 5.568438 3.751366 0.994488 2.414137 3.257230 3.832163 4.875908 5.020794 1.969338 4.097377 3.285702 4.459319 5.889435 4.472116 5.812124 5.582041 0.000000 C5H8O4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.11609999999996 AuxInfo=1/0/N:9,7,8,6,10,4,5,2,3,1/E:(8,9)/CRV:5.3,7.1,8.1,9.1/rA:18SO1O1OO1CCCCC3HHHHHHHH/rB:s1;s1;;;s1;s6;s1;s7s8;s4s5s6;s6;s7;s7;s8;s8;s9;s9;s4;/rC:;;;;;;;;;;;;;;;;;; 1.5131264 0.9969337 0.8004365 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= 3240 NPrTT= 16164 LenC2= 3099 LenP2D= 10709. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 3.07D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 123 123 123 123 123 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -892.911481099560 -893.031728593483 -0.120247493923 -893.002456003222 0.029272590261 -892.122699005877 0.879756997346 -892.122678762407 0.000020243470 -891.694526204115 0.428152558292 -892.605134646899 -0.910608442784 -888.362808733381 4.242325913518 -893.016102399213 -4.653293665831 -893.187209641284 -0.171107242071 -893.350378175355 -0.163168534071 -893.445696632230 -0.095318456875 -893.465928629381 -0.020231997151 -893.476049549089 -0.010120919709 -893.477320609349 -0.001271060260 -893.477427663220 -0.000107053871 -893.477431949875 -0.000004286655 -893.477432288154 -0.000000338280 -893.477432329819 -0.000000041665 -893.477432332963 -0.000000003144 -893.477432333241 -0.000000000278 -893.477432333290 -0.000000000050 -893.477432333310 -0.000000000020 -893.477432333 23 8.902428738567e+02 -3.447488277771e+03 9.933205984207e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31080289. IVT= 66406 IEndB= 66406 NGot= 402653184 MDV= 372551654 LenX= 372551654 LenY= 372535837 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= 7750 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 402652876 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31071457. 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 6.11D-15 1.75D-09 XBig12= 2.63D+02 1.19D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.11D-15 1.75D-09 XBig12= 1.77D+02 2.36D+00. 54 vectors produced by pass 2 Test12= 6.11D-15 1.75D-09 XBig12= 7.07D-01 1.43D-01. 54 vectors produced by pass 3 Test12= 6.11D-15 1.75D-09 XBig12= 4.91D-04 2.26D-03. 40 vectors produced by pass 4 Test12= 6.11D-15 1.75D-09 XBig12= 1.27D-07 3.16D-05. 6 vectors produced by pass 5 Test12= 6.11D-15 1.75D-09 XBig12= 9.62D-12 3.58D-07. 3 vectors produced by pass 6 Test12= 6.11D-15 1.75D-09 XBig12= 9.16D-16 3.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 265 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 92.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.393 1.774 91.445 -0.387 0.521 81.758 217.071 -5.267 201.466 -16.370 -1.423 208.556 (Enter /mnt/data/applications/G09/g09/l716.exe) PT477.900S 2018-03-29T18:35:56.000+02:00 -88.28634 -18.82982 -18.78593 -18.77396 -18.76989 -10.05962 -9.97562 -9.96820 -9.94945 -9.94608 -7.87923 -5.89947 -5.89721 -5.89573 -1.03510 -0.96997 -0.95588 -0.88271 -0.79850 -0.72966 -0.67744 -0.61416 -0.57121 -0.56216 -0.48162 -0.47904 -0.44753 -0.43596 -0.42701 -0.41762 -0.40213 -0.38572 -0.38117 -0.37278 -0.36356 -0.35367 -0.33692 -0.29505 -0.25610 -0.25032 -0.24786 -0.24209 -0.23713 -0.12065 -0.07015 -0.04037 -0.01246 0.00995 0.02256 0.06313 0.07731 0.09017 0.09963 0.10822 0.13579 0.13989 0.14901 0.15858 0.17382 0.18517 0.22476 0.23139 0.23892 0.25313 0.26204 0.27991 0.29991 0.30029 0.32325 0.36278 0.37335 0.38997 0.39216 0.41808 0.42642 0.45542 0.47609 0.49074 0.56172 0.58314 0.59105 0.59989 0.63467 0.65220 0.68762 0.73869 0.74866 0.76831 0.78126 0.78475 0.81724 0.83455 0.84447 0.85763 0.89866 0.93897 0.95154 0.97600 1.00038 1.02538 1.06876 1.10551 1.13776 1.19856 1.25674 1.35072 1.39326 1.47581 1.56942 1.68218 5.09479 5.10443 5.12530 7.30002 22.34947 22.46185 22.55576 22.59458 22.61995 41.40963 41.41732 41.43471 41.51650 191.52395 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 S O O O O C C C C C H H H H H H H H 0.944655 -0.542279 -0.529570 -0.421404 -0.203629 -0.411664 -0.409528 -0.556718 -0.413768 0.213544 0.341033 0.264586 0.247917 0.295535 0.278464 0.255181 0.251375 0.396269 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O O C C C C C 0.944655 -0.542279 -0.529570 -0.025134 -0.203629 -0.070631 0.102975 0.017280 0.092789 0.213544 0.00000 3.79358050e-01 2.71318717e+00 6.90248958e-01 1.05392703e+02 1.77392468e+00 9.14446557e+01 -3.86727333e-01 5.20879852e-01 8.17581429e+01 -12.1507 -7.2324 -0.0029 -0.0019 0.0014 9.1853 38.0740 64.3629 105.4490 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 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 37.7865 64.3197 105.4446 170.3191 174.1394 241.5785 266.9446 274.7644 294.3246 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