Gaussian 09 GINC-KIMIK2107 CBGUSER 000011271 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 100.07430000000001 0 1 AuxInfo=1/0/N:5,6,7,8,2,3,4,1/E:(1,2,3,4)(5,6)/CRV:7.3,8.1/rA:22O1CCC3CCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12186.inp" -scrdir="/scratch/" chk=000011271.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000011271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 4 4 5 6 9 4 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 1.2319 1.5277 1.5258 1.5238 1.0962 1.5275 1.5259 1.5239 1.0963 1.0957 1.0949 1.0953 1.0952 1.0958 1.095 1.0955 1.095 1.0955 1.0957 1.0949 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 4 5 5 6 4 4 4 7 7 8 1 1 2 2 2 2 11 11 12 2 2 2 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 9 6 9 9 7 8 10 8 10 10 2 3 3 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 110.92 109.3941 108.1227 111.0922 107.8112 109.4305 110.9196 109.4204 108.1105 111.0895 107.8073 109.4225 121.6378 121.6381 116.7241 111.5709 110.7713 110.7314 107.9949 107.5682 108.0595 111.0255 111.2672 110.9062 107.3492 107.9525 108.1882 110.7306 110.7716 111.577 108.0559 107.5739 107.9868 111.2609 110.9056 111.0165 108.1967 107.3584 107.9517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 7 7 8 8 10 10 4 4 4 8 8 8 10 10 10 4 4 4 7 7 7 10 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 1 3 1 3 1 3 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 32.0001 -148.0192 -90.8891 89.0916 150.0131 -30.0062 -63.6812 175.9716 56.0992 58.221 -62.1262 178.0015 178.1167 57.7694 -62.1029 -58.5973 60.9023 -178.618 178.6159 -61.8844 58.5953 59.6881 179.1878 -60.3325 31.9673 -148.0134 -90.9361 89.0832 149.9679 -30.0128 56.0903 175.9578 -63.7009 178.0237 -62.1088 58.2325 -62.0944 57.7731 178.1144 60.9119 -178.6023 -58.5891 -61.8904 58.5954 178.6086 179.1933 -60.3209 59.6923 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2870 LenP2D= 10375. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.34D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00182 0.00401 0.00418 0.00424 0.00450 0.00485 0.02754 0.04147 0.04208 0.04474 0.04676 0.05416 0.05514 0.05548 0.05560 0.05619 0.05672 0.05744 0.05750 0.05829 0.05890 0.14485 0.15801 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16009 0.16048 0.16220 0.16382 0.16632 0.16770 0.17893 0.17954 0.23771 0.25070 0.27178 0.29652 0.29817 0.30032 0.30615 0.32868 0.34089 0.34109 0.34158 0.34170 0.34178 0.34188 0.34200 0.34219 0.34244 0.34251 0.34268 0.34303 0.34668 0.35231 0.82995 RFO step: Lambda=-7.97664449D-08. 1 2 0.00099099 0.00000064 0.00000092 0.00000072 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 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 2.38284 2.90901 2.91408 2.94695 2.09616 2.90900 2.91409 2.94693 2.09616 2.08561 2.08861 2.08788 2.08944 2.08792 2.08786 2.08788 2.08861 2.08561 2.08793 2.08786 2.08945 1.95630 1.87843 1.88601 1.94078 1.92037 1.87925 1.95628 1.87843 1.88602 1.94078 1.92037 1.87927 2.12143 2.12140 2.04035 1.92195 1.93038 1.94390 1.89884 1.87601 1.89126 1.95690 1.92257 1.91840 1.88978 1.88485 1.88964 1.94391 1.93037 1.92195 1.89126 1.87601 1.89884 1.92257 1.91841 1.95690 1.88963 1.88978 1.88485 0.51904 -2.62228 -1.62029 1.52157 2.63799 -0.50333 -0.96980 -3.06916 1.10973 1.13374 -0.96562 -3.06991 -3.06888 1.11494 -0.98935 -0.98345 1.12231 -3.08012 -3.13232 -1.02656 1.05419 1.04589 -3.13153 -1.05078 0.51962 -2.62224 -1.61970 1.52162 2.63856 -0.50330 1.10965 -3.06924 -0.96989 -3.07000 -0.96571 1.13365 -0.98943 1.11486 -3.06896 1.12230 -3.08013 -0.98346 -1.02655 1.05420 -3.13231 -3.13153 -1.05077 1.04590 -0.00007 0.00007 0.00004 -0.00006 0.00001 0.00007 0.00004 -0.00005 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00023 0.00005 0.00007 -0.00019 -0.00004 0.00004 0.00008 -0.00019 -0.00004 0.00000 0.00000 0.00002 0.00004 -0.00002 -0.00006 0.00002 0.00000 0.00000 -0.00002 -0.00006 0.00004 -0.00006 0.00001 0.00000 0.00014 -0.00022 0.00014 -0.00006 0.00001 0.00001 0.00014 -0.00022 0.00014 0.00010 0.00010 -0.00019 0.00012 0.00011 0.00006 -0.00013 0.00003 -0.00020 -0.00002 0.00003 0.00017 -0.00019 -0.00003 0.00005 0.00006 0.00011 0.00013 -0.00020 0.00003 -0.00013 0.00003 0.00016 -0.00002 0.00005 -0.00019 -0.00003 0.00050 0.00022 0.00035 0.00007 0.00018 -0.00010 0.00045 0.00047 0.00061 0.00053 0.00054 0.00068 0.00064 0.00066 0.00080 0.00078 0.00054 0.00072 0.00076 0.00052 0.00070 0.00086 0.00062 0.00080 0.00025 0.00053 0.00011 0.00039 -0.00006 0.00022 0.00061 0.00047 0.00045 0.00068 0.00053 0.00052 0.00079 0.00065 0.00063 0.00052 0.00071 0.00076 0.00051 0.00069 0.00074 0.00061 0.00079 0.00085 0.00001 0.00024 0.00005 -0.00009 0.00004 0.00026 0.00005 -0.00008 0.00004 0.00001 0.00006 0.00002 0.00007 0.00007 0.00008 0.00001 0.00006 0.00001 0.00007 0.00008 0.00007 -0.00007 -0.00003 -0.00021 0.00004 0.00021 0.00006 -0.00006 -0.00003 -0.00022 0.00003 0.00021 0.00006 0.00003 0.00004 -0.00008 -0.00011 -0.00004 -0.00006 0.00004 0.00007 0.00010 0.00015 -0.00003 0.00003 -0.00001 -0.00010 -0.00004 -0.00006 -0.00004 -0.00011 0.00010 0.00007 0.00005 -0.00003 0.00003 0.00015 -0.00005 -0.00002 -0.00010 -0.00082 -0.00077 -0.00080 -0.00075 -0.00074 -0.00069 0.00063 0.00067 0.00061 0.00056 0.00061 0.00055 0.00080 0.00084 0.00078 0.00079 0.00085 0.00080 0.00088 0.00094 0.00089 0.00056 0.00062 0.00057 -0.00076 -0.00081 -0.00074 -0.00079 -0.00069 -0.00073 0.00064 0.00071 0.00066 0.00058 0.00065 0.00061 0.00081 0.00088 0.00084 0.00086 0.00081 0.00080 0.00093 0.00088 0.00087 0.00062 0.00057 0.00056 -0.00022 0.00029 0.00012 -0.00028 0.00000 0.00030 0.00012 -0.00027 0.00000 0.00001 0.00006 0.00004 0.00010 0.00005 0.00002 0.00004 0.00006 0.00001 0.00004 0.00002 0.00010 -0.00013 -0.00002 -0.00021 0.00018 -0.00001 0.00019 -0.00012 -0.00002 -0.00021 0.00017 -0.00002 0.00020 0.00013 0.00014 -0.00027 0.00002 0.00007 0.00000 -0.00009 0.00010 -0.00010 0.00013 0.00000 0.00019 -0.00020 -0.00013 0.00001 0.00000 0.00007 0.00001 -0.00010 0.00011 -0.00009 0.00000 0.00019 0.00013 0.00001 -0.00020 -0.00014 -0.00032 -0.00055 -0.00045 -0.00068 -0.00056 -0.00079 0.00108 0.00114 0.00122 0.00109 0.00115 0.00123 0.00144 0.00150 0.00158 0.00157 0.00140 0.00153 0.00164 0.00146 0.00159 0.00142 0.00124 0.00137 -0.00051 -0.00028 -0.00063 -0.00040 -0.00074 -0.00052 0.00125 0.00117 0.00112 0.00126 0.00118 0.00112 0.00161 0.00153 0.00147 0.00138 0.00151 0.00156 0.00144 0.00157 0.00162 0.00123 0.00136 0.00141 2.38262 2.90930 2.91420 2.94667 2.09616 2.90930 2.91421 2.94666 2.09616 2.08562 2.08867 2.08791 2.08954 2.08797 2.08788 2.08792 2.08867 2.08562 2.08797 2.08788 2.08955 1.95617 1.87842 1.88580 1.94096 1.92036 1.87945 1.95616 1.87841 1.88582 1.94096 1.92035 1.87946 2.12156 2.12154 2.04009 1.92197 1.93045 1.94390 1.89875 1.87611 1.89116 1.95702 1.92257 1.91860 1.88958 1.88472 1.88964 1.94391 1.93044 1.92196 1.89116 1.87612 1.89875 1.92257 1.91861 1.95703 1.88964 1.88958 1.88472 0.51872 -2.62283 -1.62074 1.52089 2.63743 -0.50412 -0.96872 -3.06802 1.11095 1.13484 -0.96447 -3.06868 -3.06744 1.11644 -0.98777 -0.98188 1.12371 -3.07859 -3.13069 -1.02510 1.05578 1.04731 -3.13029 -1.04941 0.51912 -2.62252 -1.62033 1.52122 2.63782 -0.50382 1.11091 -3.06807 -0.96877 -3.06874 -0.96453 1.13477 -0.98782 1.11639 -3.06750 1.12369 -3.07862 -0.98190 -1.02511 1.05578 -3.13069 -3.13029 -1.04941 1.04731 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000018 0.003808 0.000991 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.853237e-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 1 2 2 2 2 3 3 3 3 5 5 5 6 6 6 7 7 7 8 8 8 4 4 5 6 9 4 7 8 10 11 12 13 14 15 16 17 18 19 20 21 22 1.2609 1.5394 1.5421 1.5595 1.1092 1.5394 1.5421 1.5595 1.1092 1.1037 1.1052 1.1049 1.1057 1.1049 1.1048 1.1049 1.1052 1.1037 1.1049 1.1048 1.1057 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 4 4 4 5 5 6 4 4 4 7 7 8 1 1 2 2 2 2 11 11 12 2 2 2 14 14 15 3 3 3 17 17 18 3 3 3 20 20 21 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 5 6 9 6 9 9 7 8 10 8 10 10 2 3 3 11 12 13 12 13 13 14 15 16 15 16 16 17 18 19 18 19 19 20 21 22 21 22 22 112.0879 107.6264 108.0605 111.1985 110.0291 107.6733 112.0868 107.6263 108.0611 111.1987 110.0289 107.674 121.5488 121.5475 116.9037 110.1196 110.6025 111.3775 108.7957 107.4875 108.3613 112.1219 110.1552 109.9164 108.2767 107.9942 108.2682 111.3778 110.6023 110.1197 108.361 107.4876 108.7956 110.155 109.9169 112.122 108.268 108.2765 107.9941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 9 9 4 4 4 6 6 6 9 9 9 4 4 4 5 5 5 9 9 9 7 7 8 8 10 10 4 4 4 8 8 8 10 10 10 4 4 4 7 7 7 10 10 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 1 3 1 3 1 3 11 12 13 11 12 13 11 12 13 14 15 16 14 15 16 14 15 16 1 2 1 2 1 2 17 18 19 17 18 19 17 18 19 20 21 22 20 21 22 20 21 29.7389 -150.2455 -92.836 87.1796 151.1457 -28.8388 -55.5656 -175.8501 63.5827 64.9586 -55.3259 -175.8931 -175.834 63.8815 -56.6857 -56.3475 64.3039 -176.4776 -179.469 -58.8176 60.4009 59.9251 -179.4235 -60.205 29.7723 -150.2433 -92.802 87.1824 151.1785 -28.837 63.5784 -175.8547 -55.5703 -175.8982 -55.3312 64.9531 -56.6899 63.877 -175.8386 64.3032 -176.4784 -56.3479 -58.817 60.4015 -179.4681 -179.4232 -60.2048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,2,3,4,1/E:(1,2,3,4)(5,6)/CRV:7.3,8.1/rA:22O1CCC3CCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.413679 0.000000 2.413484 2.601127 0.000000 1.231901 1.527706 1.527485 0.000000 2.826190 1.525810 3.847825 2.515276 0.000000 3.224085 1.523831 3.356632 2.490385 2.514679 0.000000 2.825842 3.847889 1.525869 2.515134 5.029079 4.298894 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0.00413 -0.00298 0.08301 -0.02904 0.07940 -0.02371 0.01868 0.02266 0.01132 -0.06901 -0.05652 -0.05073 -0.09225 -0.03221 -0.05842 0.09304 -0.01228 -0.04017 -0.52241 -0.65170 0.04114 -0.22376 0.06263 -0.16801 -0.22176 1.01031 0.34782 0.89132 0.00841 -0.43783 0.09980 -0.31379 -0.50884 -0.36267 0.19332 0.75864 -0.87376 0.16833 0.02251 0.54777 0.14292 0.20526 0.10174 0.00924 0.08460 -1.22411 -1.37215 0.00960 0.13909 -0.08904 -0.05012 -0.18372 -0.23705 0.22559 0.07100 0.24196 0.57273 0.00466 0.62977 -0.36533 -0.18944 -0.45559 0.23972 0.88306 0.64702 -0.49915 0.63585 -0.50612 -0.95792 0.19327 -0.25190 -0.40394 0.02558 0.70399 1.28903 -0.40211 -1.09881 1.26085 -0.73241 0.23290 -0.78521 0.79238 0.10540 0.03850 -0.41035 -0.03247 0.09125 0.06402 -0.10494 -0.05013 0.01113 0.04725 -0.03642 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 H 1S 2S 10 H 1S 2S 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 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13249 0.85918 0.97564 0.84863 1.34596 0.95626 1.08727 0.43825 0.34688 0.19352 1.17427 0.81409 0.72843 0.55486 0.87140 0.87409 0.90646 0.06602 0.05408 0.13597 1.17427 0.81409 0.72843 0.55486 0.87143 0.87402 0.90654 0.06595 0.05392 0.13616 1.17467 0.81373 0.79401 0.36084 0.94247 0.63826 0.86847 0.02480 0.16204 0.00755 1.17422 0.81431 0.72620 0.68374 0.89326 0.91005 0.92073 0.18635 0.20353 0.18930 1.17422 0.81430 0.72737 0.68227 0.91766 0.87240 0.93369 0.21792 0.13124 0.23033 1.17422 0.81431 0.72620 0.68377 0.89321 0.90990 0.92084 0.18639 0.20336 0.18947 1.17422 0.81430 0.72738 0.68229 0.91766 0.87231 0.93376 0.21786 0.13119 0.23038 0.52084 0.25921 0.52084 0.25923 0.51097 0.25268 0.51514 0.27288 0.51470 0.26486 0.51611 0.26655 0.51245 0.25329 0.51375 0.25836 0.51465 0.26495 0.51508 0.27300 0.51103 0.25257 0.51247 0.25328 0.51378 0.25829 0.51607 0.26663 -0.0006 0.0039 2.9040 2.9040 -48.3911 -49.9818 -55.5558 -0.6724 0.0014 -0.0072 2.9185 1.3278 -4.2463 -0.6724 0.0014 -0.0072 -0.0031 -0.0145 0.6075 0.0043 0.0011 -0.5279 -0.0045 0.0133 -4.0553 1.2560 -983.8672 -333.9657 -268.5847 -5.6257 0.0088 0.5860 0.0280 0.0031 0.0006 -227.1375 -200.6592 -96.5583 0.0232 -0.0046 -1.8761 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,2,3,4,1/E:(1,2,3,4)(5,6)/CRV:7.3,8.1/rA:22O1CCC3CCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447632 0.000000 2.447615 2.623722 0.000000 1.260943 1.539381 1.539379 0.000000 2.872773 1.542067 3.906509 2.555958 0.000000 3.264627 1.559458 3.350632 2.501089 2.559105 0.000000 2.872877 3.906488 1.542068 2.555939 5.110853 4.335549 0.000000 3.264316 3.350656 1.559451 2.501081 4.335606 4.477800 2.559104 0.000000 3.273974 1.109241 2.667551 2.158439 2.186340 2.170860 4.151756 3.035069 0.000000 3.274063 2.667553 1.109239 2.158443 4.151767 3.035040 2.186338 2.170860 2.463068 0.000000 2.627276 2.183319 4.288152 2.773015 1.103657 2.844394 5.236556 4.899238 3.100279 4.665638 0.000000 3.936254 2.190664 4.758952 3.513953 1.105246 2.774382 6.034253 5.172754 2.558779 4.805182 1.796012 0.000000 3.079109 2.200173 4.067970 2.855893 1.104857 3.528465 5.308387 4.103700 2.524103 4.472317 1.780902 1.792097 0.000000 3.639349 2.225555 3.078585 2.738486 3.532665 1.105685 3.904353 4.352158 2.535595 2.491356 3.850608 3.805647 4.394225 0.000000 3.120032 2.200012 3.837869 2.774686 2.799556 1.104882 4.537535 5.089402 3.093465 3.727781 2.637307 3.093039 3.834575 1.791519 0.000000 4.247514 2.196916 4.285865 3.470312 2.808552 1.104846 5.376099 5.251992 2.503917 3.839618 3.224142 2.569344 3.805415 1.788291 1.790742 0.000000 3.079363 4.067912 2.200180 2.855841 5.308324 4.103609 1.104859 3.528469 4.472289 2.524134 5.303208 6.168804 5.707888 3.562512 4.132688 5.162246 0.000000 3.936320 4.758929 2.190663 3.513940 6.034265 5.172663 1.105245 2.774422 4.805172 2.558745 6.259076 6.918630 6.168892 4.598220 5.485494 6.153444 1.792096 0.000000 2.627329 4.288168 2.183322 2.773031 5.236601 4.899239 1.103658 2.844350 4.665646 3.100280 5.215868 6.259111 5.303317 4.664888 4.948347 5.971524 1.780906 1.796012 0.000000 3.119584 3.837890 2.200005 2.774670 4.537601 5.089402 2.799548 1.104885 3.727810 3.093465 4.948338 5.485596 4.132810 5.101521 5.538155 5.919903 3.834553 3.093096 2.637247 0.000000 4.247262 4.285892 2.196917 3.470309 5.376156 5.251990 2.808563 1.104846 3.839652 2.503926 5.971525 6.153536 5.162332 4.936728 5.919898 5.996301 3.805453 2.569398 3.224090 1.790743 0.000000 3.638990 3.078624 2.225552 2.738483 3.904421 4.352183 3.532666 1.105688 2.491402 2.535604 4.664901 4.598343 3.562586 4.375264 5.101546 4.936756 4.394232 3.805682 3.850575 1.791521 1.788293 0.000000 2.9510266 1.2432002 1.2065651 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= 107 107 107 108 108 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 2926 NPrTT= 14406 LenC2= 2867 LenP2D= 10344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.53D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.614724489202 -349.714528978358 -0.099804489156 -349.822187484061 -0.107658505703 -349.279183331839 0.543004152222 -349.829873509118 -0.550690177278 -349.889120535840 -0.059247026722 -349.889250546327 -0.000130010488 -349.889276803195 -0.000026256867 -349.889387281935 -0.000110478740 -349.889387078818 0.000000203117 -349.889387428164 -0.000000349346 -349.889387467724 -0.000000039560 -349.889387475451 -0.000000007727 -349.889387475489 -0.000000000038 -349.889387475490 -0.000000000001 -349.889387475488 0.000000000002 -349.889387475 16 3.484863687269e+02 -1.609944240291e+03 5.136830699904e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18351895. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.26084462e-04 1.54473359e-03 1.14250526e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000018057 -0.000048632 -0.040490522 0.001287339 0.010917680 -0.005080694 -0.001409807 -0.010927896 -0.004980632 0.000054281 0.000063450 0.032830788 0.003827709 0.003628898 -0.003190789 -0.001571156 -0.009651416 0.003698456 -0.003852862 -0.003744340 -0.003046454 0.001721816 0.009617674 0.003683064 -0.003217049 0.000869632 0.008595192 0.003204640 -0.000850549 0.008602570 -0.000161537 -0.002536753 -0.004651713 0.005694779 0.000542829 0.004264372 -0.001233527 0.006061439 -0.002151526 -0.003609023 -0.005512417 0.004721835 0.001826866 -0.001583544 -0.005793164 0.005186163 0.000606656 0.003381069 0.001204138 -0.005986451 -0.002125400 -0.005606368 -0.000524162 0.004221180 0.000148277 0.002564768 -0.004746580 -0.001836162 0.001601714 -0.005817143 -0.005238695 -0.000607283 0.003409859 0.003562123 0.005498702 0.004666234 0.040490522 0.007789630 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -349.894088158239 -349.894104036272 -0.000015878033 -349.894101927923 0.000002108349 -349.894104270820 -0.000002342897 -349.894104340752 -0.000000069932 -349.894104341505 -0.000000000754 -349.894104341518 -0.000000000013 -349.894104341515 0.000000000003 -349.894104342 8 3.480144767150e+02 -1.600292931379e+03 5.091733992673e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18350788. IVT= 55098 IEndB= 55098 NGot= 2818572288 MDV= 2801191750 LenX= 2801191750 LenY= 2801179645 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= 5886 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 O O O O O O O O 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 -18.750243 -9.979276 -9.913433 -9.913419 -9.895378 -9.895377 -9.881454 -9.881451 -0.945336 -0.735873 -0.713457 -0.620071 -0.616695 -0.587352 -0.524850 -0.456143 -0.438243 -0.407235 -0.393736 -0.377646 -0.372485 -0.355094 -0.342783 -0.338213 -0.329901 -0.316281 -0.311190 -0.300294 -0.294440 -0.292056 -0.286849 -0.192318 -0.059927 0.071949 0.095728 0.096482 0.109183 0.120172 0.128942 0.133023 0.141836 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1.079783 0.930994 1.011648 1.244762 1.001835 1.107089 1.013721 1.194702 1.301363 1.260615 1.377324 1.202547 1.331837 1.473643 1.515616 1.468978 1.466572 1.590012 1.169182 1.022274 1.857174 1.946926 2.098837 2.287724 2.898677 1.918155 2.082458 2.480051 2.219417 1.724798 3.102908 1.730420 1.809562 2.281367 2.510042 2.650802 2.846943 3.078823 2.852659 3.187477 3.059324 2.912611 2.935388 2.781652 2.639789 2.568133 2.624611 2.600324 2.586668 2.597517 2.700438 2.580544 2.611671 2.670800 2.641355 2.637573 2.927316 5.161135 57.416973 57.409901 57.399620 57.385720 57.397346 57.380580 57.384573 105.843583 3.480144767150D+02 PT414.100S 2017-04-17T03:11:42.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C H H H H H H H H H H H H H H -0.184091 -0.179669 -0.179663 0.213150 -0.701677 -0.701405 -0.701650 -0.701344 0.219942 0.219927 0.236348 0.211981 0.220439 0.217347 0.234265 0.227895 0.220404 0.211918 0.236404 0.234248 0.227929 0.217301 0.00000 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 H 1S|2S|10 H 1S|2S|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|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13254 0.85914 0.97717 0.86210 1.33846 0.96069 1.06772 0.44806 0.35716 0.20642 1.17433 0.81411 0.72638 0.57973 0.86285 0.86034 0.89811 0.06416 0.06373 0.13636 1.17433 0.81411 0.72639 0.57972 0.86285 0.86028 0.89817 0.06416 0.06352 0.13656 1.17473 0.81374 0.79426 0.37930 0.93034 0.63198 0.85739 0.02093 0.16282 0.00414 1.17425 0.81434 0.72475 0.69479 0.88403 0.90534 0.91747 0.18140 0.20436 0.19188 1.17427 0.81433 0.72591 0.69495 0.91021 0.85912 0.92734 0.22038 0.13385 0.23050 1.17425 0.81434 0.72475 0.69479 0.88403 0.90524 0.91757 0.18142 0.20418 0.19205 1.17427 0.81433 0.72591 0.69495 0.91021 0.85905 0.92742 0.22038 0.13376 0.23059 0.51545 0.27074 0.51545 0.27075 0.50692 0.25328 0.51059 0.28220 0.51062 0.27130 0.51158 0.27189 0.50891 0.25843 0.51013 0.26482 0.51062 0.27131 0.51059 0.28220 0.50692 0.25328 0.50891 0.25843 0.51013 0.26482 0.51158 0.27189 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 O C C C C C C C H H H H H H H H H H H H H H -0.209465 -0.180096 -0.180096 0.230349 -0.692605 -0.690855 -0.692611 -0.690855 0.213811 0.213801 0.239802 0.207203 0.218074 0.216525 0.232655 0.225048 0.218068 0.207209 0.239804 0.232662 0.225046 0.216525 0.00000 -1.49835740e-05 1.13239405e-03 1.17567075e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0029 2.9883 2.9883 -48.3517 -50.0953 -55.7694 -0.5942 0.0007 -0.0051 3.0538 1.3101 -4.3639 -0.5942 0.0007 -0.0051 0.0023 -0.0142 1.5795 0.0029 -0.0010 -0.3943 -0.0005 0.0070 -3.6174 0.8564 -1000.5507 -338.0284 -277.9252 -11.5206 0.0001 -3.8591 0.0531 0.0030 0.0343 -231.4560 -205.4460 -99.4296 0.0315 -0.0101 -4.4527 0 -349.8941043 5.513E-9 4.158E-5 2.2704218,0.974057,-3.2444789,-0.4417831,0.0004964,-0.0037994 C01 [X(C7H14O1)] -0.000015 0.0011324 1.1756708 @ 0.000001234 -0.000011151 0.000072840 0.000092461 -0.000081920 0.000083762 -0.000089607 0.000059049 0.000085122 -0.000002470 0.000034585 -0.000166187 -0.000009067 0.000030361 -0.000041578 -0.000029504 0.000109875 -0.000017146 0.000007436 -0.000032162 -0.000040697 0.000031944 -0.000107506 -0.000019073 -0.000026994 0.000016313 -0.000001539 0.000025691 -0.000018152 -0.000000699 -0.000000236 0.000006038 -0.000004040 0.000011749 0.000011090 0.000005400 -0.000012103 0.000019498 0.000006447 -0.000001605 -0.000025162 0.000009361 0.000014594 -0.000001596 -0.000014006 0.000015082 0.000000936 0.000018831 0.000011653 -0.000018333 0.000007001 -0.000012338 -0.000011518 0.000005036 0.000000753 -0.000005122 -0.000003969 -0.000014674 0.000001668 -0.000013333 -0.000014481 -0.000001910 0.000018906 0.000000482 0.000025119 0.000009561 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,2,3,4,1/E:(1,2,3,4)(5,6)/CRV:7.3,8.1/rA:22O1CCC3CCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000011271 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 100.07430000000001 0 1 AuxInfo=1/0/N:5,6,7,8,2,3,4,1/E:(1,2,3,4)(5,6)/CRV:7.3,8.1/rA:22O1CCC3CCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17488.inp" -scrdir="/scratch/" chk=000011271-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000011271 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000153 0.000040 0.007049 0.002903 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.138575e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 393.2109370890 108 248 108 32 32 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 22 22 22 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 0 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,2,3,4,1/E:(1,2,3,4)(5,6)/CRV:7.3,8.1/rA:22O1CCC3CCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.447632 0.000000 2.447615 2.623722 0.000000 1.260942 1.539382 1.539379 0.000000 2.872773 1.542067 3.906509 2.555958 0.000000 3.264627 1.559457 3.350633 2.501089 2.559106 0.000000 2.872878 3.906489 1.542069 2.555940 5.110854 4.335549 0.000000 3.264316 3.350656 1.559450 2.501081 4.335606 4.477800 2.559104 0.000000 3.273974 1.109241 2.667552 2.158439 2.186341 2.170859 4.151757 3.035069 0.000000 3.274063 2.667552 1.109239 2.158443 4.151767 3.035040 2.186338 2.170861 2.463068 0.000000 2.627276 2.183319 4.288153 2.773015 1.103657 2.844394 5.236556 4.899238 3.100279 4.665638 0.000000 3.936253 2.190663 4.758952 3.513952 1.105245 2.774382 6.034253 5.172753 2.558778 4.805181 1.796012 0.000000 3.079108 2.200173 4.067970 2.855892 1.104856 3.528465 5.308387 4.103700 2.524103 4.472317 1.780901 1.792097 0.000000 3.639349 2.225555 3.078585 2.738487 3.532665 1.105686 3.904353 4.352158 2.535595 2.491356 3.850608 3.805647 4.394225 0.000000 3.120032 2.200012 3.837870 2.774687 2.799557 1.104882 4.537536 5.089402 3.093465 3.727781 2.637307 3.093038 3.834574 1.791520 0.000000 4.247514 2.196916 4.285866 3.470312 2.808552 1.104846 5.376100 5.251992 2.503917 3.839618 3.224142 2.569344 3.805415 1.788291 1.790743 0.000000 3.079363 4.067913 2.200180 2.855841 5.308325 4.103609 1.104859 3.528470 4.472290 2.524134 5.303209 6.168804 5.707887 3.562513 4.132688 5.162247 0.000000 3.936320 4.758930 2.190663 3.513940 6.034266 5.172662 1.105245 2.774422 4.805172 2.558744 6.259076 6.918630 6.168892 4.598220 5.485495 6.153444 1.792096 0.000000 2.627329 4.288169 2.183322 2.773031 5.236602 4.899240 1.103658 2.844351 4.665647 3.100280 5.215869 6.259111 5.303317 4.664889 4.948347 5.971525 1.780906 1.796013 0.000000 3.119584 3.837891 2.200005 2.774670 4.537601 5.089402 2.799548 1.104885 3.727811 3.093465 4.948338 5.485596 4.132810 5.101521 5.538155 5.919904 3.834552 3.093096 2.637247 0.000000 4.247262 4.285892 2.196916 3.470309 5.376156 5.251990 2.808562 1.104846 3.839652 2.503926 5.971525 6.153536 5.162332 4.936728 5.919899 5.996302 3.805453 2.569397 3.224089 1.790743 0.000000 3.638989 3.078624 2.225551 2.738482 3.904421 4.352182 3.532666 1.105688 2.491402 2.535604 4.664901 4.598342 3.562586 4.375263 5.101546 4.936756 4.394231 3.805682 3.850575 1.791522 1.788294 0.000000 C7H14O 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 0 100.07430000000001 AuxInfo=1/0/N:5,6,7,8,2,3,4,1/E:(1,2,3,4)(5,6)/CRV:7.3,8.1/rA:22O1CCC3CCCCHHHHHHHHHHHHHH/rB:;;s1s2s3;s2;s2;s3;s3;s2;s3;s5;s5;s5;s6;s6;s6;s7;s7;s7;s8;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;; 2.9510265 1.2432000 1.2065649 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= 2926 NPrTT= 14406 LenC2= 2867 LenP2D= 10344. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 3.53D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 108 108 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -349.632283565561 -349.724920444062 -0.092636878500 -349.808272619702 -0.083352175641 -349.231634662837 0.576637956865 -349.833882492679 -0.602247829842 -349.893166970252 -0.059284477573 -349.893923716846 -0.000756746594 -349.893979900798 -0.000056183952 -349.893981084052 -0.000001183254 -349.894083877601 -0.000102793548 -349.894083886475 -0.000000008874 -349.894083948510 -0.000000062035 -349.894084006741 -0.000000058231 -349.894084008037 -0.000000001296 -349.894084008100 -0.000000000063 -349.894084008102 -0.000000000003 -349.894084008 16 3.480145696081e+02 -1.600293033980e+03 5.091734432752e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18351404. IVT= 55714 IEndB= 55714 NGot= 2818572288 MDV= 2801191134 LenX= 2801191134 LenY= 2801179029 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= 5886 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 2818571956 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18351913. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 3.52D-15 1.45D-09 XBig12= 8.94D+01 4.98D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 3.52D-15 1.45D-09 XBig12= 3.96D+01 2.28D+00. 66 vectors produced by pass 2 Test12= 3.52D-15 1.45D-09 XBig12= 4.25D-02 4.15D-02. 66 vectors produced by pass 3 Test12= 3.52D-15 1.45D-09 XBig12= 2.83D-05 8.19D-04. 25 vectors produced by pass 4 Test12= 3.52D-15 1.45D-09 XBig12= 1.07D-09 5.26D-06. 1 vectors produced by pass 5 Test12= 3.52D-15 1.45D-09 XBig12= 2.95D-14 1.84D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 290 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 77.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 86.717 0.126 71.703 0.000 -0.003 73.957 118.931 1.367 107.471 -0.001 -0.019 141.772 (Enter /mnt/data/applications/G09/g09/l716.exe) PT407.900S 2017-04-17T03:12:19.000+02:00 -18.75024 -9.97927 -9.91343 -9.91342 -9.89538 -9.89538 -9.88145 -9.88145 -0.94533 -0.73587 -0.71346 -0.62007 -0.61669 -0.58735 -0.52485 -0.45614 -0.43824 -0.40723 -0.39373 -0.37764 -0.37248 -0.35509 -0.34278 -0.33821 -0.32990 -0.31628 -0.31119 -0.30029 -0.29444 -0.29206 -0.28685 -0.19232 -0.05992 0.07195 0.09573 0.09648 0.10918 0.12017 0.12894 0.13302 0.14184 0.16006 0.16168 0.16789 0.17216 0.17721 0.18961 0.19241 0.19373 0.20345 0.21594 0.21597 0.23277 0.25044 0.25576 0.27592 0.29939 0.30515 0.31339 0.31343 0.33079 0.34258 0.35283 0.36262 0.37686 0.39843 0.43385 0.45992 0.47223 0.47504 0.49269 0.52118 0.53782 0.55907 0.64610 0.66588 0.78184 0.78513 0.87566 0.88629 0.91150 0.94616 0.95586 0.99520 0.99711 1.03987 1.06181 1.06267 1.08366 1.10520 1.13229 1.13287 1.14445 1.14804 1.19373 1.20893 1.29025 1.29333 1.40303 1.70204 22.42253 22.54728 22.59718 22.62077 22.63097 22.65860 22.67793 41.55368 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 O C C C C C C C H H H H H H H H H H H H H H -0.209507 -0.180150 -0.180148 0.230511 -0.692585 -0.690852 -0.692592 -0.690849 0.213807 0.213797 0.239795 0.207201 0.218068 0.216523 0.232648 0.225045 0.218064 0.207207 0.239797 0.232655 0.225043 0.216522 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O C C C C C C C -0.209507 0.033657 0.033649 0.230511 -0.027521 -0.016636 -0.027525 -0.016629 0.00000 2.16123723e-05 5.70139733e-04 -1.17566108e+00 8.67171435e+01 1.25997980e-01 7.17033491e+01 -1.22849663e-04 -2.51601974e-03 7.39570207e+01 0.0005 0.0008 0.0009 6.8006 10.5857 13.2854 33.2395 63.0493 173.8308 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 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 33.1765 63.0177 173.8202 180.0391 191.8376 196.8876 230.5770 232.5969 274.2750 310.5593 318.4717 368.8846 456.8147 603.2964 728.0405 731.2429 852.8019 891.3996 920.7812 922.6761 959.3289 959.4881 1022.8487 1066.0939 1084.0692 1113.6125 1126.6394 1176.5662 1178.9172 1270.5962 1284.1091 1326.1694 1349.4358 1374.2890 1375.7357 1390.9406 1394.3813 1462.8959 1463.0006 1467.7313 1468.7166 1477.4773 1478.0320 1486.8352 1489.2623 1625.8469 2978.8060 2978.8086 2979.5600 2983.1953 2987.6894 2988.7563 3075.4086 3075.6541 3081.8007 3082.0685 3084.2898 3084.7819 3095.9615 3096.4365 3.8249 2.4716 1.7965 1.9480 1.0847 1.3580 1.0800 1.3501 2.1646 3.8098 2.8622 2.2607 2.6721 3.0567 3.8986 2.5648 2.9743 2.4600 1.1581 1.1611 1.3505 1.4010 2.8927 1.8062 1.5356 2.0566 2.3920 1.9647 1.8369 1.3503 1.3440 1.4538 1.7540 1.1947 1.2125 1.2030 1.2092 1.0439 1.0456 1.0475 1.0495 1.0476 1.0509 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