Gaussian 09 GINC-KIMIK2063 CBGUSER 000084229 EM64L-G09RevD.01 14-Jun-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 172.09389999999996 0 1 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5s6;s2s6;s5;s8s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10569.inp" -scrdir="/scratch/" chk=000084229.chk nprocshared=4 mem=3GB #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 000084229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 5 11 8 22 13 23 13 7 9 7 8 13 14 10 10 15 16 12 17 18 19 20 21 1.361 1.4269 1.3628 0.9726 1.3604 0.981 1.2342 1.3948 1.3949 1.3949 1.3948 1.4566 1.0874 1.3948 1.395 1.0859 1.0867 1.5139 1.0973 1.0955 1.0937 1.095 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 8 13 1 1 7 7 7 8 5 5 6 2 2 6 5 5 10 8 8 9 1 1 1 12 12 17 11 11 11 19 19 20 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 22 23 7 9 9 8 13 13 6 14 14 6 10 10 10 15 15 9 16 16 12 17 18 17 18 18 19 20 21 20 21 21 4 6 6 117.0755 109.074 111.8518 120.027 119.9807 119.9923 120.0007 119.1625 120.8368 120.0058 118.583 121.407 120.8742 119.1254 120.0004 120.0037 122.3391 117.6347 119.9971 120.7677 119.234 109.0076 111.8429 109.1791 107.4256 109.7736 109.5821 110.9887 110.6083 110.6316 108.7966 108.8276 106.8712 122.2741 112.3933 125.3326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 5 5 5 22 22 23 23 1 1 9 9 1 1 7 7 8 8 13 13 7 7 13 13 7 7 8 8 2 2 6 6 5 5 15 15 1 1 1 17 17 17 18 18 18 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 5 5 11 11 11 8 8 13 13 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 9 12 17 18 6 10 4 6 6 14 6 14 10 15 10 15 5 14 5 14 2 10 2 10 3 4 3 4 9 16 9 16 8 16 8 16 19 20 21 19 20 21 19 20 21 150.0025 -29.9941 -150.6015 -31.9608 89.487 -179.9875 0.037 -0.0486 -179.9952 179.9998 0.7407 -0.0036 -179.2628 -179.9941 -1.7628 0.0094 178.2407 -0.0104 179.2273 179.9946 -0.7676 -179.9566 0.0187 0.0382 -179.9864 -30.066 149.9893 149.9391 -30.0056 179.9628 0.3453 -0.013 -179.6305 -0.001 179.6223 -178.3143 1.309 -179.4042 -58.5427 59.6796 59.2253 -179.9131 -61.6909 -59.861 61.0006 179.2228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 115 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4456 LenP2D= 15367. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 3.99D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 115 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00118 0.00389 0.00549 0.01828 0.01887 0.02054 0.02108 0.02156 0.02156 0.02157 0.02162 0.02181 0.02216 0.02241 0.02256 0.05531 0.05595 0.05734 0.05806 0.05985 0.11095 0.13519 0.15188 0.15485 0.15999 0.16006 0.16028 0.16075 0.16189 0.16428 0.21002 0.22390 0.22744 0.23572 0.24620 0.24916 0.25164 0.25521 0.26293 0.28807 0.31493 0.33980 0.34147 0.34235 0.34369 0.34486 0.35142 0.35177 0.35290 0.35886 0.38759 0.42314 0.42925 0.45443 0.46611 0.46995 0.47607 0.49073 0.51027 0.52457 0.52701 0.55554 0.88201 RFO step: Lambda=-6.56658272D-08. 1 2 0.00080652 0.00000066 0.00000060 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.65441 2.78884 2.64302 1.87295 2.67895 1.87910 2.36539 2.66493 2.67926 2.67863 2.70395 2.80975 2.06310 2.67353 2.66343 2.06647 2.07479 2.88364 2.09808 2.09807 2.08850 2.08476 2.08480 2.05173 1.92209 1.87691 2.01901 2.17792 2.08625 2.07107 2.08497 2.12714 2.12224 2.08148 2.07946 2.08226 2.11727 2.08365 2.08404 2.11967 2.07947 2.11912 2.08337 2.08070 1.86446 1.91051 1.91027 1.94155 1.94140 1.89532 1.92203 1.93124 1.93088 1.89436 1.89409 1.89025 2.09992 1.94261 2.24065 -3.14112 0.00051 -3.14114 -1.03710 1.03830 -3.13830 0.00371 -0.00020 3.14140 -3.14107 0.00048 0.00049 -3.14115 3.14127 -0.00040 -0.00028 3.14123 -0.00020 3.14144 3.14148 -0.00006 -3.14147 -0.00029 0.00002 3.14121 -0.00062 3.14099 3.14107 -0.00051 -3.14151 0.00013 0.00049 -3.14105 -0.00021 3.14133 3.14147 -0.00018 3.13929 -1.04952 1.04548 1.05521 -3.13360 -1.03860 -1.06017 1.03420 3.12921 -0.00009 -0.00004 -0.00006 0.00000 0.00007 0.00002 -0.00007 0.00002 -0.00001 -0.00002 0.00004 0.00006 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00004 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00010 0.00004 -0.00011 -0.00007 0.00023 -0.00005 -0.00011 0.00005 -0.00004 -0.00005 0.00001 -0.00006 0.00000 0.00000 0.00009 -0.00001 -0.00002 -0.00008 -0.00004 -0.00005 -0.00005 0.00004 0.00002 0.00001 0.00009 0.00001 0.00002 0.00005 -0.00008 0.00002 0.00004 -0.00005 0.00006 -0.00012 0.00006 0.00005 -0.00001 -0.00004 0.00003 0.00022 -0.00025 0.00001 0.00012 -0.00013 -0.00010 -0.00006 0.00001 0.00000 -0.00002 0.00016 -0.00001 0.00001 0.00011 -0.00001 0.00001 -0.00012 -0.00001 -0.00008 0.00009 0.00016 0.00011 -0.00015 -0.00024 -0.00007 -0.00075 -0.00063 0.00034 0.00016 -0.00001 0.00007 0.00005 0.00013 0.00008 0.00004 0.00003 -0.00002 -0.00012 -0.00020 -0.00038 -0.00045 0.00024 0.00013 0.00050 0.00039 0.00126 0.00106 0.00100 0.00080 -0.00017 -0.00013 -0.00006 -0.00001 -0.00002 -0.00006 0.00002 -0.00002 0.00089 0.00089 0.00081 0.00103 0.00102 0.00095 0.00084 0.00083 0.00076 -0.00012 -0.00004 -0.00005 0.00003 0.00007 0.00007 -0.00004 0.00003 -0.00001 -0.00003 0.00009 0.00017 -0.00001 -0.00003 -0.00004 0.00003 0.00002 0.00011 0.00001 0.00003 0.00004 -0.00003 -0.00003 0.00000 0.00008 0.00007 0.00009 -0.00008 -0.00001 0.00002 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00004 0.00006 -0.00002 0.00004 -0.00011 0.00007 -0.00001 -0.00001 0.00002 0.00017 -0.00007 -0.00006 0.00002 0.00007 -0.00013 0.00002 -0.00012 0.00009 -0.00004 0.00002 0.00004 -0.00015 0.00011 0.00004 -0.00030 -0.00008 0.00050 0.00059 0.00035 -0.00067 -0.00095 -0.00009 0.00002 0.00007 0.00000 -0.00014 -0.00021 -0.00015 0.00000 0.00009 0.00023 0.00005 0.00012 0.00006 0.00012 -0.00018 0.00010 -0.00019 0.00009 0.00022 0.00035 0.00023 0.00036 0.00013 0.00002 -0.00016 -0.00026 0.00007 0.00017 -0.00008 0.00002 0.00098 0.00087 0.00089 0.00096 0.00084 0.00086 0.00105 0.00094 0.00096 -0.00022 0.00000 -0.00016 -0.00004 0.00030 0.00002 -0.00015 0.00008 -0.00005 -0.00008 0.00010 0.00011 -0.00001 -0.00004 0.00006 0.00002 0.00000 0.00003 -0.00002 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00017 0.00007 0.00011 -0.00002 -0.00009 0.00003 0.00005 -0.00008 0.00004 -0.00011 0.00006 0.00001 0.00005 -0.00006 0.00007 0.00011 -0.00018 0.00000 0.00011 -0.00011 0.00006 -0.00013 -0.00005 0.00002 0.00005 0.00003 0.00001 -0.00011 0.00020 -0.00004 0.00003 -0.00009 -0.00016 0.00003 0.00013 -0.00014 0.00003 0.00036 0.00035 0.00028 -0.00141 -0.00158 0.00025 0.00019 0.00006 0.00008 -0.00010 -0.00009 -0.00007 0.00004 0.00011 0.00021 -0.00007 -0.00009 -0.00032 -0.00033 0.00006 0.00023 0.00031 0.00048 0.00148 0.00141 0.00123 0.00116 -0.00005 -0.00010 -0.00022 -0.00027 0.00005 0.00010 -0.00005 0.00000 0.00188 0.00175 0.00170 0.00198 0.00186 0.00181 0.00189 0.00177 0.00172 2.65419 2.78884 2.64286 1.87291 2.67925 1.87912 2.36525 2.66501 2.67920 2.67855 2.70405 2.80986 2.06309 2.67349 2.66348 2.06648 2.07479 2.88366 2.09806 2.09805 2.08849 2.08477 2.08479 2.05174 1.92226 1.87699 2.01912 2.17790 2.08617 2.07110 2.08502 2.12706 2.12228 2.08138 2.07953 2.08228 2.11732 2.08359 2.08411 2.11978 2.07929 2.11912 2.08348 2.08059 1.86452 1.91037 1.91023 1.94157 1.94146 1.89535 1.92204 1.93113 1.93108 1.89431 1.89412 1.89017 2.09976 1.94263 2.24079 -3.14126 0.00053 -3.14079 -1.03675 1.03858 -3.13971 0.00212 0.00005 3.14159 -3.14101 0.00055 0.00039 -3.14123 3.14121 -0.00037 -0.00017 3.14144 -0.00027 3.14135 3.14117 -0.00039 -3.14141 -0.00006 0.00034 -3.14149 0.00087 -3.14078 -3.14089 0.00065 -3.14156 0.00003 0.00027 -3.14132 -0.00016 3.14143 3.14141 -0.00018 3.14117 -1.04777 1.04719 1.05719 -3.13175 -1.03679 -1.05828 1.03597 3.13092 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000093 0.000019 0.003693 0.000807 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.316483e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 5 5 6 6 6 7 8 9 9 10 11 11 11 12 12 12 5 11 8 22 13 23 13 7 9 7 8 13 14 10 10 15 16 12 17 18 19 20 21 1.4047 1.4758 1.3986 0.9911 1.4176 0.9944 1.2517 1.4102 1.4178 1.4175 1.4309 1.4869 1.0917 1.4148 1.4094 1.0935 1.0979 1.526 1.1103 1.1103 1.1052 1.1032 1.1032 -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 = 0.0001|-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 A35 A36 5 8 13 1 1 7 7 7 8 5 5 6 2 2 6 5 5 10 8 8 9 1 1 1 12 12 17 11 11 11 19 19 20 3 3 4 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 11 22 23 7 9 9 8 13 13 6 14 14 6 10 10 10 15 15 9 16 16 12 17 18 17 18 18 19 20 21 20 21 21 4 6 6 117.5554 110.1279 107.5391 115.681 124.7856 119.5334 118.6636 119.4602 121.8762 121.5953 119.2602 119.1445 119.3049 121.3107 119.3844 119.4068 121.4483 119.145 121.4164 119.3683 119.2153 106.8255 109.4639 109.4506 111.2425 111.2343 108.5936 110.124 110.6521 110.6314 108.5386 108.5233 108.3036 120.3168 111.3032 128.38 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 5 5 5 22 22 23 23 1 1 9 9 1 1 7 7 8 8 13 13 7 7 13 13 7 7 8 8 2 2 6 6 5 5 15 15 1 1 1 17 17 17 18 18 1 1 1 1 1 2 2 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 5 5 11 11 11 8 8 13 13 7 7 7 7 9 9 9 9 7 7 7 7 8 8 8 8 13 13 13 13 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 9 12 17 18 6 10 4 6 6 14 6 14 10 15 10 15 5 14 5 14 2 10 2 10 3 4 3 4 9 16 9 16 8 16 8 16 19 20 21 19 20 21 19 20 -179.973 0.0291 -179.9741 -59.4212 59.4901 -179.8113 0.2125 -0.0115 179.9891 -179.97 0.0273 0.0281 -179.9746 179.9816 -0.0232 -0.0162 179.979 -0.0116 179.9911 179.9937 -0.0036 -179.9931 -0.0164 0.0014 -180.0218 -0.0352 -180.0346 -180.0298 -0.0292 -179.9955 0.0076 0.0283 -179.9687 -0.0119 179.9851 179.9928 -0.0102 179.8682 -60.1331 59.9018 60.4589 -179.5423 -59.5075 -60.7433 59.2554 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5s6;s2s6;s5;s8s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513461 0.000000 4.939521 4.090231 0.000000 5.935212 2.756065 2.273076 0.000000 1.360953 4.152523 4.100716 4.767132 0.000000 3.658679 2.398666 2.341394 2.392525 2.416027 0.000000 2.386974 3.666914 2.731398 3.569896 1.394843 1.394864 0.000000 4.150782 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0.00044 0.00022 0.00068 0.00006 0.00571 0.00077 -0.00042 0.00653 -0.00891 -0.01275 0.01037 -0.00280 0.05150 0.02615 -0.03769 0.06558 0.04281 0.03509 0.01465 -0.04500 0.00140 -0.00273 0.01955 0.01256 0.05249 -0.00791 -0.01909 0.01541 0.00787 0.00295 0.08464 -0.00339 0.02721 0.00973 0.00848 -0.01240 -0.04197 0.02091 -0.00101 -0.01945 0.04406 0.17432 0.03392 1.32676 0.39466 -0.10884 0.02901 -0.14219 -0.09503 0.26585 0.24151 0.14409 0.20199 0.22433 0.86325 -0.12096 -0.02911 0.10074 0.16884 0.18121 -0.10506 -0.18822 0.18082 -0.41782 0.15694 -0.12672 -0.49265 -0.16024 0.16440 -0.12530 -0.05195 -0.25499 -0.10383 -0.09441 -0.13888 -0.30890 0.11253 -0.10376 0.54654 0.00066 0.11602 -0.01455 0.19705 -0.27711 -0.19174 -0.40789 -0.10002 -0.06878 0.19615 -0.01073 0.05100 -0.05885 -0.00326 0.00675 -0.25961 -0.05418 0.17182 0.29918 -0.25088 0.81437 -1.32441 0.44156 0.29765 0.08672 -0.39098 0.24156 0.34576 0.11427 0.03015 1.15030 -0.33216 -0.29552 0.54669 0.13568 -0.47142 -0.28363 -0.30222 -0.55585 0.34071 0.35292 -0.01702 0.00598 -0.07632 0.05845 -0.19569 0.01565 -0.34232 -0.02354 -0.03477 0.05259 -0.00351 -0.04888 0.06090 0.00487 -0.04237 0.02086 -0.02377 -0.01214 0.00128 -0.00548 -0.00261 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13219 0.85949 0.93584 0.88687 0.98061 1.24058 1.26158 0.12559 0.39782 0.42689 1.13225 0.85945 0.95031 0.88329 1.13623 1.04085 1.30257 0.35242 0.21596 0.50431 1.13227 0.85947 0.94928 0.87115 1.18689 1.04344 1.25058 0.39480 0.24314 0.48940 1.13251 0.85917 0.97561 0.85238 1.08722 1.27001 1.03010 0.22292 0.42796 0.35886 1.17433 0.81402 0.77346 0.24854 0.82412 0.92687 0.83485 -0.07763 -0.09128 0.19518 1.17419 0.81394 0.75353 0.38317 0.91719 0.91101 0.84598 -0.11376 -0.12332 0.23146 1.17430 0.81396 0.74958 0.57390 0.90984 0.95994 0.77505 0.08172 0.20859 0.21864 1.17434 0.81386 0.77419 0.29759 0.81828 0.93659 0.82176 0.06020 -0.04928 0.17664 1.17430 0.81408 0.75128 0.51356 0.94107 0.92076 0.78917 0.08929 0.10226 0.25889 1.17427 0.81408 0.74378 0.53527 0.91733 0.92706 0.81612 0.06856 0.15350 0.27560 1.17433 0.81422 0.74777 0.58649 0.79381 0.90085 0.92532 0.03931 0.11957 0.15677 1.17419 0.81430 0.72718 0.67620 0.89926 0.90120 0.93493 0.16313 0.16763 0.23139 1.17452 0.81387 0.80582 0.19594 0.91631 0.82000 0.75597 0.13627 0.12427 0.15987 0.51032 0.19956 0.51946 0.22582 0.51833 0.25856 0.51916 0.27198 0.52218 0.26790 0.51223 0.27818 0.51238 0.25492 0.51198 0.25704 0.49440 0.15007 0.47720 0.13954 -3.7211 -2.0812 -1.4533 4.5044 -77.6230 -58.6196 -78.1425 5.1871 -1.1758 0.4690 -6.1613 12.8421 -6.6808 5.1871 -1.1758 0.4690 -64.2022 -17.1362 4.0161 50.4791 6.3583 -18.8306 10.5267 2.1631 -4.5311 0.3341 -2923.5304 -624.7628 -129.8463 82.2356 -40.0610 30.8432 10.3560 -9.4035 1.2586 -490.0212 -500.9977 -162.5894 -18.5896 -25.7384 4.3805 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5s6;s2s6;s5;s8s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.642444 0.000000 4.834768 4.299675 0.000000 6.079693 2.762333 2.316877 0.000000 1.404651 4.241761 4.108410 4.923817 0.000000 3.707197 2.441838 2.398332 2.467503 2.468300 0.000000 2.382988 3.725894 2.700414 3.698173 1.410223 1.417469 0.000000 4.244491 1.398624 3.746251 3.028675 2.843166 1.430867 2.449965 0.000000 2.501110 3.744608 5.008728 5.223688 1.417801 2.851856 2.443366 2.463093 0.000000 3.761176 2.452413 4.849651 4.436414 2.441103 2.456728 2.804982 1.414769 1.409425 0.000000 1.475788 6.531805 6.289676 7.375269 2.463520 4.930181 3.732917 5.158007 2.899800 4.308299 0.000000 2.410435 7.935439 7.077009 8.482132 3.730025 6.116040 4.784266 6.542835 4.397732 5.798723 1.525954 0.000000 4.887380 2.900939 1.417637 1.251713 3.816677 1.486857 2.508595 2.550514 4.338328 3.833587 6.231186 7.275541 0.000000 2.571736 4.606814 2.291879 3.953391 2.164644 2.169896 1.091745 3.438856 3.429681 3.896719 4.043772 4.787317 2.702041 0.000000 2.798408 4.614724 6.073352 6.299032 2.196302 3.945152 3.444726 3.443198 1.093528 2.164144 2.600731 4.116092 5.431763 4.346817 0.000000 4.661223 2.690610 5.845833 5.132925 3.433414 3.450583 3.902910 2.174993 2.168535 1.097934 4.962669 6.486491 4.721312 4.994642 2.477892 0.000000 2.121923 6.482233 6.664321 7.558705 2.747359 5.118284 4.062856 5.162496 2.839429 4.185861 1.110255 2.188349 6.475103 4.508862 2.352185 4.708956 0.000000 2.121753 6.483214 6.664020 7.558743 2.747642 5.118551 4.062685 5.163381 2.840596 4.187043 1.110253 2.188244 6.475093 4.508106 2.353839 4.710328 1.803166 0.000000 3.383597 8.699973 8.143239 9.454987 4.598251 7.043906 5.764065 7.328326 5.027747 6.434653 2.170355 1.105186 8.270670 5.851370 4.525679 6.988973 2.533333 2.535041 0.000000 2.663601 8.189311 6.980678 8.523406 4.000469 6.246531 4.884776 6.800797 4.820932 6.178975 2.175563 1.103205 7.301486 4.743017 4.663393 6.930477 3.105300 2.532509 1.792708 0.000000 2.661385 8.186945 6.977554 8.520640 3.998376 6.243908 4.882232 6.798479 4.819450 6.177256 2.175320 1.103231 7.298634 4.740360 4.662661 6.929148 2.533930 3.105048 1.792557 1.788474 0.000000 6.078578 0.991121 5.272950 3.721223 4.680824 3.270923 4.422212 1.972943 3.894468 2.490494 6.783371 8.252535 3.884259 5.387933 4.585102 2.297653 6.639122 6.641237 8.922204 8.572227 8.569435 0.000000 5.813236 4.808242 0.994378 2.352867 5.100598 3.246695 3.691320 4.490467 5.961881 5.697538 7.274182 8.018961 1.961660 3.252592 7.036538 6.644165 7.649059 7.648638 9.095370 7.886033 7.882929 5.799151 0.000000 1.5251863 0.4199229 0.3306677 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= 148 148 148 148 148 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4431 LenP2D= 15197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.60D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.755432865265 -648.737183194157 0.018249671108 -648.906524442082 -0.169341247925 -648.429520016658 0.477004425424 -648.994910953731 -0.565390937073 -649.031954029026 -0.037043075295 -649.033399929068 -0.001445900042 -649.033415893144 -0.000015964076 -649.033422438218 -0.000006545074 -649.033423300965 -0.000000862747 -649.033354675657 0.000068625308 -649.033354853399 -0.000000177742 -649.033354817272 0.000000036127 -649.033354888649 -0.000000071376 -649.033354897987 -0.000000009338 -649.033354898301 -0.000000000314 -649.033354898369 -0.000000000069 -649.033354898382 -0.000000000012 -649.033354898 18 6.470328217120e+02 -3.072782977105e+03 1.000182643063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.46398071e+00 -8.18793269e-01 -5.71761727e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.006061082 0.034239070 0.008385906 0.028219570 0.004612412 -0.004195974 -0.018604228 0.027238624 -0.012237006 0.030906841 -0.004596593 0.007855332 0.007650000 -0.009240813 -0.000616960 -0.000971446 0.011327690 -0.000251929 -0.011993404 0.008196214 0.003164358 -0.006857898 -0.011738349 0.002884234 0.004251184 -0.019891140 -0.001799300 -0.011376579 -0.001313237 0.000848787 -0.022693970 -0.005054044 -0.007273455 -0.000583085 0.008835253 0.004638672 0.001705972 -0.013068728 0.004071853 0.001813519 0.003685520 -0.001546303 -0.005903214 -0.000615654 0.000438781 0.001845402 -0.007302291 -0.000995831 0.006201457 -0.006404833 -0.003956246 -0.003265047 -0.008878319 0.003642650 -0.005526238 -0.003608548 -0.002497382 -0.003184206 0.002308344 0.005095491 0.001992539 0.002996444 -0.004959835 0.002555250 -0.015867226 -0.002353029 0.009878663 0.004140204 0.001657187 0.034239070 0.010307688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -649.050574406623 -649.050685925233 -0.000111518611 -649.050684889074 0.000001036160 -649.050686534578 -0.000001645504 -649.050770222434 -0.000083687856 -649.050770079027 0.000000143406 -649.050770386124 -0.000000307097 -649.050770395902 -0.000000009778 -649.050770430750 -0.000000034848 -649.050770431555 -0.000000000806 -649.050770431605 -0.000000000050 -649.050770431619 -0.000000000014 -649.050770432 12 6.460608219007e+02 -3.039162313262e+03 9.840425248180e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65942771. IVT= 87896 IEndB= 87896 NGot= 402653184 MDV= 338431814 LenX= 338431814 LenY= 338408873 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.798971 -18.796617 -18.793239 -18.753632 -10.029300 -9.982579 -9.969993 -9.962386 -9.934109 -9.925964 -9.924453 -9.915077 -9.897868 -1.002766 -0.980357 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1.066811 1.073069 1.087880 1.096134 1.141407 1.156296 1.198248 1.275096 1.277743 1.327038 1.449043 1.593891 1.709428 1.732730 1.811616 22.237928 22.484094 22.493957 22.547081 22.575040 22.621830 22.660150 22.697957 22.765756 41.468342 41.512634 41.554992 41.568797 29.116422 29.116428 29.116117 29.116857 15.957159 15.956355 15.956393 15.959610 15.954031 15.954813 15.954390 15.953149 15.956337 2.493550 2.578904 2.520804 2.859318 1.603124 1.630669 1.611599 1.793163 1.669372 1.568026 1.643242 1.796907 1.513336 1.739429 1.521434 1.657691 1.034242 1.759188 1.633524 1.351728 1.800687 1.587280 1.417502 1.319093 1.433565 1.530313 2.239842 1.285570 2.196494 2.114102 2.391551 1.889364 1.322682 2.535875 1.919178 1.801582 1.736543 2.053105 1.526345 1.736970 1.939979 1.389766 1.188078 1.396003 2.028776 1.659816 1.772325 1.453590 2.419342 1.232542 1.432094 1.578498 1.080176 1.510279 1.726250 1.898270 1.606333 1.172148 1.590272 1.396086 1.722818 1.125755 1.206531 1.443478 1.314729 2.304571 1.484983 1.824698 1.348450 2.490711 1.444527 1.817066 2.318461 1.984689 1.545515 2.239521 2.132427 2.453708 1.469175 2.097059 2.246150 2.791518 1.647511 1.895961 2.825042 2.814818 2.480371 2.726222 2.165004 2.664602 2.648185 2.270256 2.631947 2.414348 2.409993 2.679243 2.700569 2.724593 3.040469 2.611726 3.017922 3.116843 2.781757 2.865503 2.949569 2.876664 3.011840 2.780815 2.449968 2.776922 2.645754 2.749180 2.920840 2.949290 2.851339 2.799221 2.647281 2.979236 2.744670 2.929104 4.845175 5.094387 5.197824 5.377258 57.411335 57.406082 57.403881 57.404268 57.402900 57.382701 57.395224 57.397776 57.382684 105.853471 105.846507 105.841674 105.840812 6.460608219007D+02 PT1324.900S 2017-06-14T20:43:43.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.247464 -0.377631 -0.420428 -0.216732 0.377526 0.206611 -0.465525 0.175814 -0.354659 -0.425578 -0.258454 -0.689429 0.097166 0.290117 0.254724 0.223108 0.208863 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0.92991 0.94964 0.96258 1.01343 1.04692 1.06375 1.06681 1.07307 1.08788 1.09613 1.14141 1.15630 1.19825 1.27510 1.27774 1.32704 1.44904 1.59389 1.70943 1.73273 1.81162 22.23793 22.48409 22.49396 22.54708 22.57504 22.62183 22.66015 22.69796 22.76576 41.46834 41.51263 41.55499 41.56880 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79897 -18.79662 -18.79324 -18.75363 -10.02930 -9.98258 -9.96999 -9.96239 -9.93411 -9.92596 -9.92445 -9.91508 -9.89787 -1.00277 -0.98036 -0.96979 -0.92132 -0.79086 -0.71422 -0.71005 -0.66731 -0.61140 -0.58039 -0.57302 -0.52619 -0.50250 -0.48567 -0.44669 -0.43692 -0.43511 -0.40348 -0.39818 -0.39418 -0.38348 -0.36314 -0.36093 -0.34774 -0.34261 -0.34182 -0.32836 -0.31247 -0.31058 -0.28705 -0.26308 -0.25933 -0.24286 -0.21756 -0.18777 -0.08521 -0.03400 0.00836 0.02539 0.04665 0.05407 0.07725 0.08340 0.10306 0.11093 0.13712 0.14617 0.15193 0.15348 0.15679 0.17078 0.17762 0.17852 0.19043 0.20789 0.22520 0.24000 0.24905 0.25198 0.26474 0.27039 0.27453 0.28186 0.29428 0.30140 0.31546 0.33737 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88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13234 0.85933 0.94535 0.91001 0.95454 1.15832 1.31378 0.14826 0.37083 0.47171 1.13234 0.85937 0.95406 0.89962 1.10889 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0.27907 0.50758 0.28531 0.50823 0.25790 0.50820 0.25790 0.48527 0.16025 0.47328 0.14511 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.264478 -0.384343 -0.454671 -0.218648 0.371300 0.170795 -0.452279 0.160096 -0.327340 -0.381355 -0.243493 -0.684189 0.112411 0.304551 0.250766 0.217558 0.206130 0.206208 0.207115 0.233864 0.233906 0.354481 0.381617 0.00000 -1.68964707e+00 -1.03577254e+00 -6.19813289e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2947 -2.6327 -0.1575 5.0398 -76.2259 -59.7009 -77.9414 4.4420 0.4051 0.4479 -4.9365 11.5885 -6.6520 4.4420 0.4051 0.4479 -90.1529 -24.8884 19.8555 50.3718 5.1562 2.6798 7.2019 3.1624 6.3977 -0.0958 -3103.9655 -670.8548 -97.1637 87.3505 -43.6044 32.5610 2.7206 -51.3217 -1.5009 -519.1489 -525.1806 -170.7588 2.1868 -15.8790 7.4017 0 -649.0507704 6.332E-9 3.392E-5 -3.6701827,8.6157658,-4.9455831,3.3025056,0.3011924,0.3329828 C01 [X(C9H10O4)] -1.6896471 -1.0357725 -0.0619813 @ 0.000046244 -0.000089368 0.000000383 -0.000060235 0.000024071 -0.000035789 -0.000005291 0.000055404 0.000003658 -0.000058991 0.000045416 0.000000066 -0.000102627 0.000054969 0.000006552 -0.000083622 0.000023389 0.000007359 0.000053335 -0.000011948 -0.000001368 0.000059476 -0.000071021 0.000021206 0.000008652 0.000021689 0.000000052 0.000014839 0.000009093 -0.000013318 0.000026087 0.000025352 0.000024941 -0.000009486 0.000005758 -0.000025357 0.000095466 -0.000079918 -0.000010097 -0.000007713 -0.000001594 -0.000000700 -0.000001138 -0.000007815 -0.000003125 -0.000003116 -0.000001702 -0.000005906 0.000012638 0.000000584 -0.000003980 0.000000306 -0.000017092 -0.000004058 -0.000000204 -0.000007593 0.000015584 0.000007535 0.000000716 -0.000001306 -0.000014852 -0.000003864 0.000003341 0.000011519 0.000001790 0.000021926 0.000011180 0.000023684 -0.000000063 172.09389999999996 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5s6;s2s6;s5;s8s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000084229 EM64L-G09RevD.01 14-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H10O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5s6;s2s6;s5;s8s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11210.inp" -scrdir="/scratch/" chk=000084229-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 000084229 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000124 0.000038 0.006600 0.001328 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.964548e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.0081805973 150 352 150 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5s6;s2s6;s5;s8s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.642445 0.000000 4.834768 4.299674 0.000000 6.079694 2.762333 2.316877 0.000000 1.404652 4.241760 4.108410 4.923817 0.000000 3.707198 2.441838 2.398331 2.467502 2.468301 0.000000 2.382989 3.725895 2.700413 3.698173 1.410224 1.417469 0.000000 4.244492 1.398625 3.746250 3.028675 2.843165 1.430866 2.449965 0.000000 2.501111 3.744608 5.008727 5.223688 1.417801 2.851856 2.443366 2.463092 0.000000 3.761176 2.452413 4.849650 4.436414 2.441102 2.456728 2.804982 1.414769 1.409425 0.000000 1.475788 6.531806 6.289676 7.375270 2.463520 4.930181 3.732918 5.158007 2.899801 4.308299 0.000000 2.410434 7.935439 7.077009 8.482132 3.730025 6.116041 4.784266 6.542835 4.397733 5.798724 1.525954 0.000000 4.887380 2.900939 1.417637 1.251713 3.816677 1.486856 2.508594 2.550514 4.338328 3.833587 6.231186 7.275542 0.000000 2.571737 4.606814 2.291878 3.953390 2.164645 2.169896 1.091745 3.438856 3.429681 3.896719 4.043772 4.787317 2.702040 0.000000 2.798408 4.614725 6.073351 6.299032 2.196302 3.945153 3.444726 3.443199 1.093529 2.164145 2.600731 4.116092 5.431763 4.346818 0.000000 4.661224 2.690610 5.845832 5.132925 3.433413 3.450583 3.902910 2.174993 2.168534 1.097934 4.962669 6.486492 4.721312 4.994643 2.477892 0.000000 2.121923 6.482233 6.664321 7.558705 2.747359 5.118285 4.062857 5.162497 2.839430 4.185861 1.110256 2.188349 6.475103 4.508862 2.352185 4.708957 0.000000 2.121752 6.483215 6.664019 7.558744 2.747642 5.118552 4.062686 5.163381 2.840597 4.187044 1.110252 2.188244 6.475094 4.508106 2.353839 4.710329 1.803166 0.000000 3.383597 8.699973 8.143239 9.454987 4.598251 7.043907 5.764066 7.328326 5.027747 6.434653 2.170355 1.105186 8.270670 5.851370 4.525679 6.988973 2.533333 2.535041 0.000000 2.663601 8.189312 6.980678 8.523407 4.000469 6.246532 4.884777 6.800798 4.820933 6.178975 2.175563 1.103205 7.301486 4.743018 4.663393 6.930477 3.105301 2.532509 1.792709 0.000000 2.661385 8.186945 6.977553 8.520640 3.998376 6.243908 4.882232 6.798479 4.819451 6.177256 2.175320 1.103231 7.298634 4.740360 4.662661 6.929148 2.533930 3.105048 1.792557 1.788474 0.000000 6.078578 0.991121 5.272950 3.721223 4.680824 3.270923 4.422212 1.972943 3.894467 2.490494 6.783371 8.252535 3.884259 5.387933 4.585102 2.297652 6.639122 6.641237 8.922203 8.572227 8.569435 0.000000 5.813237 4.808242 0.994379 2.352867 5.100599 3.246694 3.691320 4.490466 5.961880 5.697538 7.274182 8.018961 1.961659 3.252591 7.036538 6.644164 7.649059 7.648639 9.095370 7.886034 7.882930 5.799151 0.000000 C9H10O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:12,11,9,10,7,5,6,8,13,2,3,4,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.1/rA:23OOOO1C3C3C3C3C3C3CCC3HHHHHHHHHH/rB:;;;s1;;s5s6;s2s6;s5;s8s9;s1;s11;s3s4s6;s7;s9;s10;s11;s11;s12;s12;s12;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.5251864 0.4199228 0.3306676 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 25056 LenC2= 4431 LenP2D= 15197. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 4.60D-04 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 147 147 147 147 147 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -648.781329903386 -648.866717440895 -0.085387537508 -648.908314775630 -0.041597334736 -648.481212994695 0.427101780935 -649.017719890895 -0.536506896200 -649.048412877021 -0.030692986126 -649.050561872558 -0.002148995537 -649.050610410498 -0.000048537940 -649.050624775418 -0.000014364921 -649.050629387606 -0.000004612188 -649.050778231662 -0.000148844056 -649.050778311410 -0.000000079748 -649.050778335286 -0.000000023876 -649.050778400231 -0.000000064944 -649.050778417378 -0.000000017147 -649.050778417680 -0.000000000302 -649.050778417728 -0.000000000049 -649.050778417714 0.000000000014 -649.050778418 18 6.460608041833e+02 -3.039162284179e+03 9.840425209805e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943019. IVT= 88144 IEndB= 88144 NGot= 402653184 MDV= 338431566 LenX= 338431566 LenY= 338408625 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65861793. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 6.80D-15 1.39D-09 XBig12= 3.48D+02 1.32D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 6.80D-15 1.39D-09 XBig12= 1.83D+02 3.06D+00. 69 vectors produced by pass 2 Test12= 6.80D-15 1.39D-09 XBig12= 7.09D-01 1.22D-01. 69 vectors produced by pass 3 Test12= 6.80D-15 1.39D-09 XBig12= 5.35D-04 2.88D-03. 51 vectors produced by pass 4 Test12= 6.80D-15 1.39D-09 XBig12= 7.97D-08 2.73D-05. 11 vectors produced by pass 5 Test12= 6.80D-15 1.39D-09 XBig12= 7.59D-12 3.59D-07. 2 vectors produced by pass 6 Test12= 6.80D-15 1.39D-09 XBig12= 1.31D-15 3.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 340 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 116.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 169.010 0.242 126.338 0.007 -0.011 54.851 311.541 -12.254 260.977 0.008 -0.018 82.212 (Enter /mnt/data/applications/G09/g09/l716.exe) PT763.500S 2017-06-14T20:47:00.000+02:00 -18.79897 -18.79662 -18.79324 -18.75363 -10.02930 -9.98258 -9.96999 -9.96239 -9.93411 -9.92596 -9.92445 -9.91508 -9.89787 -1.00277 -0.98036 -0.96979 -0.92132 -0.79086 -0.71422 -0.71005 -0.66731 -0.61140 -0.58039 -0.57302 -0.52619 -0.50250 -0.48568 -0.44669 -0.43692 -0.43511 -0.40348 -0.39818 -0.39418 -0.38348 -0.36314 -0.36093 -0.34774 -0.34261 -0.34182 -0.32836 -0.31247 -0.31058 -0.28705 -0.26307 -0.25933 -0.24286 -0.21756 -0.18777 -0.08521 -0.03400 0.00836 0.02539 0.04665 0.05407 0.07725 0.08341 0.10306 0.11093 0.13712 0.14617 0.15193 0.15348 0.15679 0.17078 0.17763 0.17852 0.19043 0.20789 0.22520 0.23999 0.24905 0.25199 0.26474 0.27039 0.27452 0.28186 0.29428 0.30140 0.31546 0.33737 0.34042 0.35000 0.36071 0.37465 0.38501 0.38596 0.40249 0.40513 0.40923 0.42628 0.43990 0.45607 0.46158 0.48059 0.49992 0.50001 0.53709 0.56462 0.59861 0.61451 0.62596 0.64572 0.66457 0.67306 0.71509 0.71786 0.75561 0.78862 0.79041 0.80342 0.82730 0.83057 0.83265 0.86221 0.87047 0.92488 0.92990 0.94964 0.96257 1.01343 1.04691 1.06375 1.06681 1.07307 1.08787 1.09612 1.14141 1.15629 1.19824 1.27509 1.27774 1.32703 1.44904 1.59390 1.70943 1.73274 1.81162 22.23793 22.48409 22.49395 22.54708 22.57504 22.62183 22.66015 22.69796 22.76576 41.46834 41.51263 41.55499 41.56880 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O C C C C C C C C C H H H H H H H H H H -0.264464 -0.384351 -0.454669 -0.218650 0.371294 0.170823 -0.452343 0.160116 -0.327322 -0.381361 -0.243552 -0.684197 0.112413 0.304564 0.250769 0.217559 0.206147 0.206227 0.207119 0.233869 0.233909 0.354483 0.381619 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.264464 -0.029869 -0.073050 -0.218650 0.371294 0.170823 -0.147779 0.160116 -0.076553 -0.163801 0.168822 -0.009300 0.112413 0.00000 1.66736858e+00 1.07309594e+00 -1.87405912e-03 1.69009692e+02 2.41639379e-01 1.26337943e+02 7.37780408e-03 -1.06883893e-02 5.48509053e+01 -5.1205 -0.0002 0.0004 0.0008 6.6714 9.5574 29.8048 57.0700 95.7758 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7966 57.0457 95.7744 117.4163 132.5524 176.5997 208.4279 244.5117 304.5788 309.5011 359.9749 377.4488 380.1458 396.6095 426.5610 503.2477 538.9215 571.6654 587.8973 617.4850 689.9510 708.5363 745.0685 762.2291 795.6877 830.0489 848.0080 906.8356 934.6636 940.5729 985.0649 1039.2589 1094.9946 1117.6090 1136.2314 1136.9196 1173.7404 1217.9892 1257.2436 1261.6642 1288.2827 1303.2153 1360.8037 1394.5930 1405.3305 1417.2425 1461.2035 1477.2582 1487.1604 1498.4497 1591.7508 1620.8621 1656.1082 2948.0648 2998.2467 3005.3109 3095.2499 3107.6117 3117.3389 3165.7487 3195.5216 3534.7656 3552.7339 11.6609 4.3387 2.1135 4.1674 3.2012 4.7619 5.7522 1.2112 4.1339 6.0142 5.3260 8.1642 1.1578 5.8049 3.1305 4.3640 2.3170 5.9020 1.3793 4.8958 4.3990 6.0750 5.1200 4.1081 1.5995 1.1064 4.3332 1.4311 1.4199 3.8399 3.6931 2.8203 2.0300 2.1756 1.4363 1.4542 1.1814 2.7063 3.2456 1.1422 1.4152 2.8553 1.4744 2.0514 1.8377 4.4604 1.0395 1.0797 1.2541 1.9870 6.6126 7.1941 8.6009 1.0552 1.0363 1.1075 1.0988 1.1013 1.0895 1.0940 1.0919 1.0642 1.0659 0.0061 0.0083 0.0114 0.0339 0.0331 0.0875 0.1472 0.0427 0.2260 0.3394 0.4066 0.6853 0.0986 0.5380 0.3356 0.6512 0.3965 1.1364 0.2809 1.0998 1.2338 1.7969 1.6746 1.4063 0.5967 0.4491 1.8359 0.6934 0.7308 2.0015 2.1114 1.7947 1.4341 1.6010 1.0925 1.1075 0.9589 2.3654 3.0227 1.0712 1.3838 2.8571 1.6087 2.3507 2.1384 5.2785 1.3077 1.3883 1.6342 2.6286 9.8713 11.1358 13.8985 5.4033 5.4889 5.8935 6.2027 6.2664 6.2378 6.4601 6.5693 7.8338 7.9263 1.3411 2.0888 4.5054 0.2214 0.7827 0.5509 1.0095 0.2299 3.2163 5.5920 10.5760 1.2857 118.2187 5.1422 13.5282 29.8268 0.0053 7.0565 161.5242 32.1279 15.2069 15.5602 30.4574 1.7552 65.4819 0.2112 29.5097 3.0483 17.1132 71.4840 202.7547 121.0542 58.0156 4.7230 4.9711 267.2903 28.3714 141.8872 6.5909 0.0097 120.8582 101.8937 38.4475 51.1490 6.8184 25.9173 12.0495 26.2494 68.5268 90.1413 69.3321 61.7434 239.4119 42.6890 24.5439 41.0101 28.3557 33.2315 18.2963 10.3818 4.4521 39.2322 33.5448 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 0.51 0.00 0.00 -0.63 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 0.10 0.00 0.00 -0.05 0.00 0.00 -0.13 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 0.15 -0.03 0.03 -0.03 0.03 -0.03 -0.03 0.00 0.00 -0.14 0.03 -0.03 -0.15 -0.03 0.03 -0.15 0.00 0.00 0.23 0.00 0.00 0.35 0.00 0.00 0.24 0.00 0.00 -0.18 0.00 0.00 -0.06 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 0.04 0.00 0.00 0.15 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.30 0.00 0.00 -0.02 0.00 0.00 0.18 0.00 0.00 0.19 0.00 0.00 -0.01 -0.20 -0.03 -0.09 0.20 0.03 -0.09 0.00 0.00 -0.52 0.20 0.02 -0.27 -0.20 -0.02 -0.27 0.00 0.00 -0.23 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.06 0.00 0.00 0.04 0.00 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