Gaussian 09 GINC-KIMIK2124 CBGUSER 000000189 EM64L-G09RevD.01 15-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 138.0578 0 1 AuxInfo=1/0/N:10,7,9,6,8,5,4,2,3,1/CRV:3.3,5.3,7.1,9.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s1s4;s9;s6;s7;s7;s5;s5;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25694.inp" -scrdir="/scratch/" chk=000000189.chk nprocshared=8 mem=31GB #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 000000189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 7 9 8 19 8 9 6 14 15 7 8 11 12 13 10 16 17 18 1.4238 1.3666 1.3588 0.981 1.2228 1.2235 1.462 1.0192 1.0191 1.5261 1.5166 1.0957 1.0971 1.0978 1.4988 1.0929 1.0928 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 14 5 5 5 7 7 8 1 1 1 6 6 12 2 2 3 1 1 4 9 9 9 16 16 17 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 19 14 15 15 7 8 11 8 11 11 6 12 13 12 13 13 3 6 6 4 10 10 16 17 18 17 18 18 115.7245 111.8672 110.2357 109.9519 106.6768 109.7975 107.3995 109.1109 110.6182 110.9421 108.8895 109.3995 109.1814 108.7592 110.0057 110.5691 108.897 123.2388 110.4736 126.2867 126.1355 109.8091 124.0554 109.805 109.8051 109.3785 110.6469 108.5947 108.5783 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 19 19 14 14 14 15 15 15 5 5 5 8 8 8 11 11 11 5 5 7 7 11 11 1 1 1 4 4 4 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 9 9 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 6 12 13 4 10 3 6 7 8 11 7 8 11 1 12 13 1 12 13 1 12 13 2 3 2 3 2 3 16 17 18 16 17 18 -179.9974 59.5697 -59.1348 -0.0074 179.9755 0.0658 179.7368 -59.9274 60.4046 178.2856 -177.2631 -56.9311 60.9499 -179.791 -59.8626 60.4528 61.8496 -178.2221 -57.9066 -59.1045 60.8238 -178.8608 148.0133 -32.3281 -92.1764 87.4821 29.9885 -150.3529 61.1169 -60.7552 -179.8092 -118.8999 119.2281 0.1741 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 114 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2915 LenP2D= 10346. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.17D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00074 0.00186 0.00360 0.00427 0.01619 0.02175 0.02626 0.04028 0.04095 0.04936 0.05273 0.05595 0.05640 0.06035 0.06910 0.07424 0.11267 0.13543 0.15148 0.15718 0.16040 0.16132 0.16371 0.16418 0.16661 0.18589 0.22385 0.23391 0.24302 0.25305 0.25565 0.27109 0.29728 0.30222 0.32387 0.33938 0.34015 0.34086 0.34242 0.34417 0.34672 0.36054 0.40489 0.44016 0.44491 0.48212 0.51345 0.52007 0.92668 0.93829 RFO step: Lambda=-3.56452874D-09. 1 2 3 0.00609510 0.00004613 0.00000000 0.00004475 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 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 2.81043 2.65078 2.64568 1.88331 2.36489 2.36290 2.78391 1.93648 1.93229 2.89708 2.90813 2.08150 2.08289 2.08847 2.85789 2.08017 2.08921 2.07958 2.02174 1.91283 1.99863 2.00710 1.97782 1.89918 1.93580 1.90011 1.92608 1.91072 1.89168 1.85545 1.91958 1.90510 1.92113 1.95224 1.90964 2.13871 1.94617 2.19556 2.14044 1.93100 2.21156 1.93872 1.90583 1.91375 1.88461 1.93112 1.88875 -3.03214 1.17168 -0.92356 -0.03638 3.08627 -0.01426 -3.08051 -1.16455 0.95733 3.03725 2.78263 -1.37867 0.70126 -3.09858 -1.02023 1.10665 1.05681 3.13515 -1.02115 -1.02384 1.05450 -3.10180 1.78942 -1.27386 -2.38774 0.83217 -0.29556 2.92434 0.54334 -1.53326 2.68323 -2.61814 1.58844 -0.47825 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00003 -0.00004 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00001 -0.00001 0.00000 0.00016 -0.00006 -0.00011 0.00009 -0.00004 0.00003 0.00001 0.00003 0.00001 -0.00003 0.00000 0.00005 -0.00003 0.00000 0.00003 -0.00001 0.00001 -0.00008 0.00002 0.00001 -0.00002 0.00000 0.00003 0.00003 -0.00022 0.00019 -0.00035 0.00028 0.00002 -0.00056 -0.00027 0.00091 0.00068 0.00075 0.00073 0.00030 0.00058 0.00006 0.00007 -0.00004 0.00002 0.00000 -0.00013 -0.00008 -0.00010 0.00029 0.00026 0.00024 0.00029 0.00026 0.00024 0.00028 0.00025 0.00023 -0.00076 -0.00075 -0.00074 -0.00072 -0.00074 -0.00073 0.01469 0.01541 0.01413 0.01497 0.01569 0.01442 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00005 -0.00005 -0.00005 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00005 0.00009 -0.00005 0.00038 0.00041 0.00038 -0.00013 -0.00017 0.00004 0.00005 0.00003 0.00003 0.00004 0.00021 0.00022 0.00022 0.00007 0.00003 0.00006 0.00007 0.00003 0.00006 0.00004 0.00000 0.00003 -0.00008 -0.00007 -0.00009 -0.00008 -0.00006 -0.00006 0.00053 0.00059 0.00063 0.00049 0.00056 0.00060 -0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00001 0.00004 0.00000 0.00001 -0.00002 -0.00005 0.00001 0.00001 -0.00001 0.00001 0.00016 -0.00004 -0.00013 0.00009 -0.00002 -0.00002 -0.00004 -0.00002 0.00000 -0.00003 -0.00002 0.00006 -0.00002 0.00001 -0.00001 -0.00002 0.00004 -0.00008 0.00003 0.00003 -0.00003 -0.00001 0.00004 0.00004 -0.00024 0.00020 -0.00037 0.00029 0.00003 -0.00060 -0.00018 0.00086 0.00106 0.00116 0.00111 0.00017 0.00041 0.00010 0.00012 -0.00001 0.00005 0.00004 0.00008 0.00014 0.00013 0.00036 0.00029 0.00030 0.00035 0.00029 0.00030 0.00031 0.00025 0.00026 -0.00084 -0.00082 -0.00082 -0.00080 -0.00081 -0.00078 0.01522 0.01600 0.01476 0.01547 0.01625 0.01501 2.81039 2.65074 2.64568 1.88331 2.36492 2.36289 2.78395 1.93649 1.93230 2.89707 2.90808 2.08151 2.08290 2.08847 2.85790 2.08033 2.08917 2.07945 2.02183 1.91281 1.99862 2.00706 1.97780 1.89917 1.93577 1.90008 1.92614 1.91070 1.89170 1.85545 1.91957 1.90513 1.92106 1.95227 1.90967 2.13868 1.94616 2.19560 2.14048 1.93077 2.21177 1.93835 1.90613 1.91378 1.88401 1.93093 1.88961 -3.03109 1.17284 -0.92246 -0.03621 3.08668 -0.01416 -3.08040 -1.16456 0.95737 3.03729 2.78271 -1.37853 0.70138 -3.09822 -1.01994 1.10695 1.05716 3.13545 -1.02085 -1.02353 1.05475 -3.10155 1.78858 -1.27468 -2.38856 0.83137 -0.29637 2.92356 0.55856 -1.51726 2.69800 -2.60267 1.60469 -0.46324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.027560 0.006095 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -8.025743e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 5 5 5 6 6 6 7 7 9 10 10 10 7 9 8 19 8 9 6 14 15 7 8 11 12 13 10 16 17 18 1.4872 1.4027 1.4 0.9966 1.2514 1.2504 1.4732 1.0247 1.0225 1.5331 1.5389 1.1015 1.1022 1.1052 1.5123 1.1008 1.1056 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 6 6 14 5 5 5 7 7 8 1 1 1 6 6 12 2 2 3 1 1 4 9 9 9 16 16 17 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 9 19 14 15 15 7 8 11 8 11 11 6 12 13 12 13 13 3 6 6 4 10 10 16 17 18 17 18 18 115.837 109.5969 114.5132 114.9982 113.3205 108.8149 110.9132 108.8681 110.3565 109.4763 108.3854 106.3096 109.984 109.154 110.0729 111.8553 109.4145 122.5392 111.5074 125.7961 122.6384 110.6383 126.7132 111.0805 109.1962 109.6498 107.9803 110.6449 108.2175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 19 19 14 14 14 15 15 15 5 5 5 8 8 8 11 11 11 5 5 7 7 11 11 1 1 1 4 4 1 1 1 1 1 2 2 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 9 9 9 9 9 7 7 7 9 9 8 8 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 6 12 13 4 10 3 6 7 8 11 7 8 11 1 12 13 1 12 13 1 12 13 2 3 2 3 2 3 16 17 18 16 17 -173.729 67.1325 -52.9162 -2.0845 176.8304 -0.817 -176.5003 -66.7241 54.8508 174.0219 159.433 -78.9921 40.179 -177.5355 -58.4551 63.4062 60.5508 179.6311 -58.5075 -58.662 60.4184 -177.7202 102.5264 -72.9867 -136.8073 47.6796 -16.9344 167.5525 31.1314 -87.8495 153.7379 -150.0085 91.0106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:10,7,9,6,8,5,4,2,3,1/CRV:3.3,5.3,7.1,9.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s1s4;s9;s6;s7;s7;s5;s5;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.003303 0.000000 3.799729 2.272263 0.000000 2.310065 5.227689 5.472594 0.000000 3.689366 3.532699 2.786223 5.074906 0.000000 2.408232 2.363937 2.447579 4.224776 1.462009 0.000000 1.423752 3.193171 3.256375 2.722022 2.444989 1.526134 0.000000 2.904530 1.358810 1.222821 4.881171 2.400783 1.516635 2.501875 0.000000 1.366584 4.260316 4.912681 1.223483 4.803453 3.674499 2.362974 4.169853 0.000000 2.345648 4.669839 5.764306 2.407686 6.031185 4.737949 3.669220 4.975296 1.498767 0.000000 2.674835 2.432274 3.249151 4.658873 2.094542 1.095746 2.173742 2.139361 3.970251 4.842748 0.000000 2.063303 4.122453 4.219578 2.688160 2.697223 2.162968 1.097130 3.454710 2.636121 4.008323 2.517910 0.000000 2.058513 3.654095 3.089025 2.677259 2.710695 2.170587 1.097783 2.739238 2.626748 3.999451 3.084288 1.785767 0.000000 3.961148 3.914972 2.571647 5.063431 1.019233 2.051128 2.652517 2.605016 4.939789 6.238561 2.947726 3.008051 2.483809 0.000000 4.443666 3.596397 2.843010 6.027603 1.019133 2.047672 3.337810 2.573268 5.654608 6.782164 2.393511 3.644261 3.634730 1.635129 0.000000 2.621485 4.715077 6.145224 3.100969 6.192505 4.848884 3.967026 5.196987 2.133205 1.092855 4.703578 4.185691 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0.01429 -0.01376 -0.04053 -0.17426 -0.05742 0.07096 -0.00142 -0.05094 0.00033 0.00257 -0.00728 -0.00325 -0.00113 -0.00674 0.00028 0.05031 0.29036 -0.45605 -0.47926 0.23605 0.34207 -0.48235 -0.42480 -0.53333 0.42913 1.71432 -0.53391 0.63276 -0.13557 -0.05374 0.35452 -0.17498 0.68227 -0.03451 0.48488 0.54064 -0.17239 -0.05445 -0.18023 0.08785 -0.33055 0.40764 -0.12855 0.20786 0.11450 -0.12953 0.31090 0.04131 0.15765 -0.39390 -0.52862 0.01807 -0.05720 -0.05364 -0.50826 -0.01573 0.21884 0.30997 0.20172 -0.39058 -0.06203 -0.42006 -1.41891 0.34280 -0.28121 -0.58246 0.23139 -0.21992 -0.23437 -0.47790 0.02116 2.14690 -0.05679 -0.07491 -0.42196 0.44652 -0.36196 0.02575 0.03309 -0.27006 0.10733 0.12689 -0.05905 -0.03466 -0.00177 -0.10908 0.08170 0.00052 0.00368 -0.00900 -0.03324 -0.01974 0.00033 -0.00002 -0.00002 0.00001 0.00004 0.00036 0.00008 0.00000 0.00008 0.00001 0.08616 -0.02094 -0.09392 0.00440 -0.01567 -0.03007 -0.06909 -0.13510 -0.14578 0.07675 -0.05831 0.03848 0.01101 0.02529 0.05787 0.02729 -0.00854 0.03365 0.06357 -0.02506 -0.06142 -0.10132 -0.03790 -0.03923 0.01075 -0.01144 0.00056 0.00088 0.04176 -0.00214 0.00064 0.18210 0.04542 0.05649 -0.00851 -0.03979 -0.01365 0.00216 0.01754 -0.03036 0.04743 0.01331 0.02893 -0.03804 -0.03108 0.04014 -0.06432 -0.03197 -0.01000 0.03187 -0.01331 0.05172 -0.00341 0.00550 0.03274 -0.07170 0.02486 -0.01616 -0.09800 0.10518 0.01787 -0.07288 0.12607 0.02708 0.00952 -0.04692 0.09367 -0.24275 -0.01020 -0.01355 -0.01746 0.19920 0.19461 -0.22285 -0.04308 -0.46770 0.18114 -0.10142 0.27584 -0.17496 -0.40850 -0.20070 0.54745 -0.02236 0.68999 -0.26625 0.02609 0.03178 0.10243 -0.07091 0.32852 -0.32998 -0.37636 0.03319 -0.37366 -0.05599 -0.47348 -0.08310 0.00191 -0.01387 0.00515 -0.00025 -0.00263 -0.00363 -0.02523 0.00779 -0.00530 0.00936 0.00038 0.00012 -0.00007 0.00001 0.00034 -0.00030 0.00023 -0.00011 0.00169 0.00007 0.00786 -0.00417 0.00746 0.00156 -0.01006 -0.01113 -0.02853 -0.05832 -0.07473 0.04297 -0.03914 0.02929 0.00756 0.02371 0.01627 0.01844 -0.00860 0.03117 0.04319 -0.02298 -0.03593 -0.07466 -0.02942 -0.03705 0.00727 -0.00863 -0.01966 0.00001 0.05577 -0.02259 -0.00603 1.33015 0.29321 0.37173 -0.00562 -0.35394 -0.08102 0.09121 -0.05303 -0.26213 0.72354 -0.05359 0.18180 -0.18885 -0.15467 0.17792 -0.40728 -0.13653 -0.15918 0.26997 -0.07680 0.35724 0.12143 -0.15158 -0.31496 -0.31256 0.46666 0.43247 -0.41179 0.09548 0.04433 0.15061 0.09836 0.28928 0.06411 0.04940 0.17281 -0.08681 -0.04337 -0.03901 -0.01446 -0.12987 -0.28366 0.46346 0.29932 1.70670 -0.23513 -0.01006 -0.46580 0.63307 0.49814 0.68736 -0.29236 0.03602 -0.46428 -0.36923 -0.09009 -0.10947 0.51765 -0.28184 -0.32019 -0.17521 -0.41137 -0.07618 0.22777 0.04369 0.45008 0.00790 -0.00721 -0.00588 -0.03123 -0.05179 -0.05740 -0.01992 -0.00384 -0.00594 -0.00017 0.00283 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13231 0.85935 0.94947 0.86749 1.02826 1.17917 1.25349 0.15603 0.35061 0.43929 1.13232 0.85939 0.95529 0.86510 1.24412 1.00247 1.22433 0.47587 0.18166 0.43718 1.13248 0.85921 0.97508 0.83137 1.03890 1.30482 1.05627 0.32812 0.45412 0.23879 1.13249 0.85919 0.97620 0.84258 1.25685 1.11970 1.01919 0.40829 0.26718 0.34246 1.15936 0.83103 0.84233 0.78577 0.95243 1.08851 1.03087 0.18404 0.40729 0.24342 1.17427 0.81406 0.73542 0.56957 0.85885 0.82616 0.94906 0.03567 0.06849 0.21714 1.17432 0.81415 0.75041 0.59677 0.82051 0.82632 0.97881 0.04048 0.09327 0.19532 1.17461 0.81388 0.81273 0.21812 0.77006 0.86090 0.82987 0.16433 0.10635 0.11153 1.17458 0.81404 0.81258 0.18776 0.81563 0.89921 0.75432 0.06829 0.06238 0.13469 1.17413 0.81429 0.72851 0.70290 0.92714 0.89506 0.94266 0.19304 0.17205 0.21190 0.51435 0.20507 0.51265 0.21850 0.51456 0.25506 0.50481 0.21707 0.50820 0.21486 0.50766 0.24422 0.50786 0.24684 0.50824 0.24685 0.47968 0.14538 1.0697 -2.7638 1.2449 3.2145 -58.5928 -57.4740 -61.6383 4.5419 0.0491 0.1838 0.6422 1.7610 -2.4032 4.5419 0.0491 0.1838 17.8414 -36.6871 2.8078 12.0206 -23.0103 23.8552 -6.4236 3.0389 -10.8612 -11.0083 -1539.2866 -451.8577 -170.4049 59.1790 14.8956 -90.0893 -6.5954 7.4224 -2.6823 -335.1724 -314.7438 -115.9859 -0.8726 -24.2872 2.3080 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:10,7,9,6,8,5,4,2,3,1/CRV:3.3,5.3,7.1,9.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s1s4;s9;s6;s7;s7;s5;s5;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.681912 0.000000 3.340057 2.326155 0.000000 2.328753 5.872665 4.853421 0.000000 3.720721 3.318780 3.150949 5.111928 0.000000 2.417166 2.430670 2.487426 4.234096 1.473184 0.000000 1.487217 3.630036 2.999188 2.740525 2.444864 1.533070 0.000000 2.876539 1.400032 1.251447 4.813137 2.481340 1.538918 2.521897 0.000000 1.402732 4.998425 4.320053 1.250392 4.881212 3.721306 2.449046 4.132110 0.000000 2.397966 5.502355 5.104557 2.472154 6.112899 4.793398 3.775504 4.923803 1.512330 0.000000 2.635711 2.437710 3.324238 4.667729 2.105484 1.101485 2.165554 2.156578 3.994337 4.878603 0.000000 2.132403 4.478118 4.048860 2.804805 2.683487 2.173730 1.102218 3.482400 2.788783 4.174454 2.506159 0.000000 2.124099 4.102644 2.784146 2.629230 2.751461 2.198448 1.105173 2.781566 2.674254 4.066952 3.098930 1.801697 0.000000 4.112514 3.762102 2.968765 5.208917 1.024743 2.114963 2.762476 2.717293 5.132665 6.427704 2.995300 3.105090 2.645828 0.000000 4.498771 3.352311 3.699411 6.063284 1.022526 2.118722 3.352850 2.905467 5.745483 6.890676 2.362965 3.532388 3.755508 1.710343 0.000000 2.498552 5.149684 5.232582 3.300919 6.118682 4.714853 3.969714 4.836047 2.167117 1.100778 4.566431 4.357745 4.502725 6.581476 6.773616 0.000000 2.885932 5.502253 4.884868 3.002279 6.453481 5.123622 4.212261 4.931986 2.146837 1.105561 5.340440 4.817552 4.305991 6.652327 7.238786 1.784745 0.000000 3.299477 6.580693 6.130619 2.674049 6.966152 5.714965 4.561272 5.970148 2.148825 1.100465 5.778279 4.770091 4.804944 7.270357 7.772584 1.810229 1.787173 0.000000 4.337145 0.996605 2.410259 6.444234 4.108110 3.301213 4.390003 1.972123 5.550844 5.917431 3.423930 5.323651 4.702952 4.383667 4.129733 5.591545 5.738654 7.016081 0.000000 2.1217156 0.7209362 0.6215002 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3081 NPrTT= 15813 LenC2= 2907 LenP2D= 10266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.32D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -550.631781671948 -550.716807842904 -0.085026170956 -550.769412844581 -0.052605001677 -550.355124065298 0.414288779283 -550.885997265486 -0.530873200188 -550.916835571510 -0.030838306025 -550.917889593921 -0.001054022411 -550.917948612671 -0.000059018750 -550.917969547962 -0.000020935291 -550.917972244559 -0.000002696597 -550.917966204708 0.000006039851 -550.917966239813 -0.000000035105 -550.917966263999 -0.000000024187 -550.917966283709 -0.000000019710 -550.917966291648 -0.000000007939 -550.917966291726 -0.000000000078 -550.917966291727 -0.000000000001 -550.917966291738 -0.000000000011 -550.917966292 18 5.492474557219e+02 -2.397628171362e+03 7.448883844790e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25681819. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.20870860e-01 -1.08737940e+00 4.89784687e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.003812736 -0.020386630 0.009354323 -0.006660405 -0.016608998 0.020089680 0.023370443 0.002983059 -0.039095400 -0.004835070 0.039537089 -0.018025691 -0.002006846 0.012763102 0.003855052 0.008293797 0.002755129 -0.001391182 0.013969064 0.021461522 -0.001057799 -0.024070153 -0.002106653 0.022880910 -0.017120206 -0.034227526 0.010108400 -0.007273149 -0.000994207 -0.001398352 -0.003776894 -0.001890144 0.003485487 0.001988515 0.006328407 0.000877621 0.001666312 0.004927318 -0.006114245 -0.001216700 0.005143385 -0.009710653 0.008009429 0.002620974 0.007579501 0.002122628 -0.005509000 0.005755980 0.003315376 -0.007491714 0.001160271 -0.003810276 0.001286555 -0.001511710 0.004221400 -0.010591668 -0.006842194 0.039537089 0.012981127 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -550.932560910739 -550.932782037866 -0.000221127126 -550.932780137257 0.000001900609 -550.932805178213 -0.000025040956 -550.932804539401 0.000000638812 -550.932805309689 -0.000000770289 -550.932805309649 0.000000000040 -550.932805318488 -0.000000008839 -550.932805318781 -0.000000000293 -550.932805318863 -0.000000000081 -550.932805318872 -0.000000000009 -550.932805319 11 5.485307488200e+02 -2.376881110974e+03 7.352010273759e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25680160. IVT= 62012 IEndB= 62012 NGot= 4160749568 MDV= 4136036826 LenX= 4136036826 LenY= 4136022461 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= 7021 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 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 -18.820454 -18.808304 -18.774824 -18.761527 -14.002917 -10.041834 -10.032149 -9.964524 -9.959602 -9.909402 -1.024591 -1.008987 -0.944913 -0.932085 -0.834197 -0.713213 -0.676030 -0.621993 -0.550266 -0.515964 -0.490552 -0.449699 -0.446632 -0.425563 -0.421775 -0.419013 -0.399056 -0.391977 -0.369387 -0.360479 -0.350484 -0.343613 -0.323240 -0.307652 -0.284392 -0.259971 -0.249228 -0.228644 -0.204673 -0.063000 -0.045612 0.027298 0.040092 0.075784 0.103136 0.109006 0.111112 0.125070 0.132121 0.146505 0.152438 0.170420 0.173254 0.183831 0.197632 0.200970 0.209108 0.244521 0.249981 0.261202 0.265412 0.284788 0.310457 0.325630 0.342894 0.367162 0.373821 0.379649 0.414133 0.433030 0.461917 0.470118 0.479064 0.493998 0.512088 0.550638 0.580926 0.591245 0.618495 0.641437 0.645134 0.711493 0.720564 0.746437 0.773406 0.802349 0.821533 0.843279 0.852906 0.884463 0.894011 0.931959 0.945771 0.952559 0.998936 1.012449 1.063215 1.079975 1.107231 1.120392 1.155376 1.269932 1.277790 1.376820 1.601813 1.627841 1.696434 1.699039 22.363844 22.374337 22.519905 22.598063 22.616269 31.445844 41.438597 41.494731 41.514495 41.530546 29.116193 29.115954 29.117165 29.117260 22.049413 15.957477 15.958313 15.958026 15.958135 15.954970 2.506730 2.490541 2.847772 2.814752 1.806611 1.651784 1.603018 1.731626 1.887499 1.675262 1.312479 1.490852 1.507343 1.676032 1.905380 1.876232 1.815855 1.410993 1.672009 1.489623 1.709310 1.974260 1.619761 2.154115 2.401083 2.304946 2.331510 2.440365 1.854726 2.343696 2.278962 1.574035 1.907112 1.564478 1.246919 1.624396 1.289207 2.149284 1.560128 1.440460 1.463306 1.475218 1.211670 1.705254 1.594263 2.144805 1.496856 1.296478 1.409850 1.553065 1.831063 1.419542 1.646439 1.712907 1.989538 2.000280 1.922549 2.206355 2.123719 1.595905 2.598937 2.770825 2.682725 2.054750 2.811598 2.439622 2.261228 2.627010 2.241170 2.536536 2.481678 2.721712 2.482947 2.447236 2.628249 2.921560 2.748719 2.819643 2.938508 2.877731 2.985983 3.103398 2.822430 2.902214 3.008671 2.563219 2.664910 2.629133 2.747756 2.629303 2.696967 2.880002 3.153042 3.423508 4.827218 5.037925 5.150489 5.212478 57.406080 57.404698 57.401894 57.385187 57.383530 80.073037 105.854736 105.849961 105.844821 105.842615 5.485307488200D+02 PT1376S 2017-04-15T02:06:33.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C H H H H H H H H H -0.215466 -0.377733 -0.219143 -0.224144 -0.525060 -0.248679 -0.290356 0.137615 0.276519 -0.761685 0.280580 0.268851 0.230376 0.278128 0.276936 0.248120 0.245291 0.244907 0.374943 0.00000 -10.04183 -10.03215 -9.96452 -9.95960 -9.90940 -1.02459 -1.00899 -0.94491 -0.93208 -0.83420 -0.71321 -0.67603 -0.62199 -0.55027 -0.51596 -0.49055 -0.44970 -0.44663 -0.42556 -0.42178 -0.41901 -0.39906 -0.39198 -0.36939 -0.36048 -0.35048 -0.34361 -0.32324 -0.30765 -0.28439 -0.25997 -0.24923 -0.22864 -0.20467 -0.06300 -0.04561 0.02730 0.04009 0.07578 0.10314 0.10901 0.11111 0.12507 0.13212 0.14651 0.15244 0.17042 0.17325 0.18383 0.19763 0.20097 0.20911 0.24452 0.24998 0.26120 0.26541 0.28479 0.31046 0.32563 0.34289 0.36716 0.37382 0.37965 0.41413 0.43303 0.46192 0.47012 0.47906 0.49400 0.51209 0.55064 0.58093 0.59124 0.61849 0.64144 0.64513 0.71149 0.72056 0.74644 0.77341 0.80235 0.82153 0.84328 0.85291 0.88446 0.89401 0.93196 0.94577 0.95256 0.99894 1.01245 1.06321 1.07997 1.10723 1.12039 1.15538 1.26993 1.27779 1.37682 1.60181 1.62784 1.69643 1.69904 22.36384 22.37434 22.51990 22.59806 22.61627 31.44584 41.43860 41.49473 41.51449 41.53055 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 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 -18.82045 -18.80830 -18.77482 -18.76153 -14.00292 -10.04183 -10.03215 -9.96452 -9.95960 -9.90940 -1.02459 -1.00899 -0.94491 -0.93208 -0.83420 -0.71321 -0.67603 -0.62199 -0.55027 -0.51596 -0.49055 -0.44970 -0.44663 -0.42556 -0.42178 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13242 0.85928 0.95295 0.89023 1.01383 1.16381 1.23596 0.19477 0.38240 0.44482 1.13239 0.85936 0.95619 0.88726 1.20838 1.04409 1.18822 0.45775 0.26232 0.41820 1.13255 0.85915 0.97831 0.84684 1.07609 1.24310 1.05480 0.39488 0.43623 0.21538 1.13255 0.85916 0.97758 0.85742 1.26344 1.08759 1.02316 0.42815 0.27150 0.34185 1.15927 0.83123 0.83075 0.76489 0.99719 1.09172 0.99564 0.26933 0.43049 0.20451 1.17433 0.81410 0.73380 0.59105 0.84372 0.81572 0.94916 0.04164 0.04668 0.21320 1.17443 0.81413 0.75105 0.61235 0.78773 0.81739 0.97640 0.03749 0.10530 0.18687 1.17474 0.81392 0.81385 0.25234 0.72820 0.83538 0.84265 0.16547 0.10971 0.06520 1.17470 0.81405 0.81512 0.21525 0.79982 0.87749 0.74389 0.06653 0.05560 0.13079 1.17417 0.81434 0.72747 0.71498 0.92140 0.88611 0.93909 0.19423 0.16869 0.21386 0.51217 0.21946 0.51055 0.23123 0.50808 0.25057 0.49729 0.21411 0.49899 0.20494 0.50507 0.24653 0.50173 0.24641 0.50463 0.24916 0.47253 0.15163 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C H H H H H H H H H -0.270461 -0.414166 -0.237324 -0.242402 -0.575010 -0.223401 -0.263153 0.198549 0.306764 -0.754336 0.268378 0.258228 0.241352 0.288595 0.296066 0.248400 0.251865 0.246216 0.375840 0.00000 8.70637841e-01 -6.94179502e-01 7.30126019e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2129 -1.7644 1.8558 3.3844 -51.0720 -56.4478 -63.4918 6.9852 -2.0317 0.4126 5.9318 0.5561 -6.4879 6.9852 -2.0317 0.4126 39.8815 -25.1766 7.6433 20.6731 -23.1043 14.7074 -0.5304 8.9784 -3.0677 -8.3493 -1466.1651 -457.8030 -209.5227 79.5311 -63.1070 -53.8590 -8.0250 -26.9574 -3.6706 -304.8532 -320.1134 -121.9590 19.6630 -27.0596 25.6863 0 -550.9328053 8.221E-9 7.243E-6 4.4101774,0.4134174,-4.8235948,5.193352,-1.5105376,0.3067855 C01 [X(C5H9N1O4)] 0.8706378 -0.6941795 0.730126 @ -0.000013755 0.000000487 -0.000008689 -0.000002917 0.000003740 0.000001126 -0.000000431 -0.000007065 -0.000006477 -0.000003253 0.000002185 -0.000003559 -0.000001178 0.000014097 -0.000003277 -0.000005731 -0.000020504 -0.000006685 0.000001460 0.000008641 -0.000001734 0.000002645 0.000007176 0.000022671 0.000023174 -0.000011838 -0.000001135 0.000000314 0.000001763 -0.000001038 -0.000001298 0.000006291 -0.000000141 0.000001817 0.000000562 -0.000004783 -0.000000285 -0.000005116 -0.000003643 0.000002708 -0.000005131 -0.000007889 0.000003472 -0.000000329 -0.000002285 -0.000006118 0.000007734 0.000009993 0.000000916 -0.000001087 0.000005370 -0.000001356 -0.000001405 0.000003705 -0.000000182 -0.000000201 0.000008469 138.0578 AuxInfo=1/0/N:10,7,9,6,8,5,4,2,3,1/CRV:3.3,5.3,7.1,9.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s1s4;s9;s6;s7;s7;s5;s5;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2157 CBGUSER 000000189 EM64L-G09RevD.01 15-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 138.0578 0 1 AuxInfo=1/0/N:10,7,9,6,8,5,4,2,3,1/CRV:3.3,5.3,7.1,9.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s1s4;s9;s6;s7;s7;s5;s5;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23940.inp" -scrdir="/scratch/" chk=000000189-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 000000189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 0 2 0 0 0 0 0 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 (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| 0.000050 0.000015 0.023076 0.007450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.290917e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 542.2165205662 118 276 118 39 39 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:10,7,9,6,8,5,4,2,3,1/CRV:3.3,5.3,7.1,9.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s1s4;s9;s6;s7;s7;s5;s5;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.681913 0.000000 3.340057 2.326156 0.000000 2.328753 5.872666 4.853421 0.000000 3.720722 3.318780 3.150948 5.111928 0.000000 2.417167 2.430670 2.487425 4.234096 1.473184 0.000000 1.487217 3.630037 2.999188 2.740525 2.444864 1.533070 0.000000 2.876539 1.400033 1.251447 4.813137 2.481339 1.538917 2.521897 0.000000 1.402731 4.998426 4.320053 1.250392 4.881212 3.721306 2.449045 4.132110 0.000000 2.397966 5.502355 5.104557 2.472154 6.112899 4.793398 3.775504 4.923803 1.512330 0.000000 2.635712 2.437710 3.324238 4.667729 2.105484 1.101485 2.165554 2.156578 3.994337 4.878603 0.000000 2.132404 4.478118 4.048860 2.804806 2.683488 2.173731 1.102219 3.482400 2.788783 4.174454 2.506159 0.000000 2.124099 4.102644 2.784145 2.629230 2.751461 2.198448 1.105173 2.781566 2.674254 4.066952 3.098931 1.801698 0.000000 4.112514 3.762103 2.968765 5.208917 1.024743 2.114963 2.762476 2.717292 5.132664 6.427704 2.995300 3.105090 2.645828 0.000000 4.498772 3.352311 3.699410 6.063284 1.022526 2.118722 3.352851 2.905466 5.745483 6.890676 2.362966 3.532388 3.755508 1.710342 0.000000 2.498551 5.149684 5.232581 3.300920 6.118682 4.714853 3.969714 4.836047 2.167118 1.100778 4.566431 4.357745 4.502725 6.581476 6.773616 0.000000 2.885932 5.502253 4.884868 3.002279 6.453481 5.123622 4.212261 4.931986 2.146837 1.105561 5.340440 4.817552 4.305991 6.652327 7.238786 1.784745 0.000000 3.299476 6.580693 6.130618 2.674048 6.966152 5.714965 4.561271 5.970148 2.148825 1.100465 5.778279 4.770090 4.804943 7.270356 7.772584 1.810229 1.787174 0.000000 4.337145 0.996605 2.410260 6.444235 4.108110 3.301213 4.390004 1.972124 5.550844 5.917430 3.423930 5.323652 4.702952 4.383667 4.129733 5.591544 5.738654 7.016081 0.000000 C5H9NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 138.0578 AuxInfo=1/0/N:10,7,9,6,8,5,4,2,3,1/CRV:3.3,5.3,7.1,9.1/rA:19OOO1O1NCCC3C3CHHHHHHHHH/rB:;;;;s5;s1s6;s2s3s6;s1s4;s9;s6;s7;s7;s5;s5;s10;s10;s10;s2;/rC:;;;;;;;;;;;;;;;;;;; 2.1217157 0.7209361 0.6215002 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= 3081 NPrTT= 15813 LenC2= 2907 LenP2D= 10266. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.32D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -550.646353803797 -550.722543491491 -0.076189687694 -550.765973394450 -0.043429902959 -550.332934666951 0.433038727499 -550.904222149351 -0.571287482400 -550.930809516827 -0.026587367476 -550.932633413797 -0.001823896970 -550.932741340870 -0.000107927073 -550.932773041300 -0.000031700430 -550.932777175223 -0.000004133922 -550.932795028633 -0.000017853410 -550.932794899056 0.000000129577 -550.932795091519 -0.000000192462 -550.932795098884 -0.000000007365 -550.932795105969 -0.000000007086 -550.932795106038 -0.000000000068 -550.932795106036 0.000000000001 -550.932795106040 -0.000000000003 -550.932795106 18 5.485307756658e+02 -2.376881144521e+03 7.352010531832e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25680828. IVT= 62680 IEndB= 62680 NGot= 2818572288 MDV= 2793858878 LenX= 2793858878 LenY= 2793844513 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= 7021 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 2818571976 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25672891. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.13D-15 1.67D-09 XBig12= 9.66D+01 4.68D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.13D-15 1.67D-09 XBig12= 3.95D+01 2.07D+00. 57 vectors produced by pass 2 Test12= 5.13D-15 1.67D-09 XBig12= 1.56D-01 6.79D-02. 57 vectors produced by pass 3 Test12= 5.13D-15 1.67D-09 XBig12= 5.41D-05 8.17D-04. 39 vectors produced by pass 4 Test12= 5.13D-15 1.67D-09 XBig12= 3.08D-09 6.08D-06. 3 vectors produced by pass 5 Test12= 5.13D-15 1.67D-09 XBig12= 1.95D-13 6.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 270 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 74.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.491 -2.065 77.986 5.764 2.729 62.421 117.050 6.950 131.361 21.627 14.014 125.589 (Enter /mnt/data/applications/G09/g09/l716.exe) PT368.500S 2017-04-15T02:07:06.000+02:00 -18.82045 -18.80830 -18.77482 -18.76152 -14.00292 -10.04183 -10.03215 -9.96452 -9.95960 -9.90940 -1.02459 -1.00899 -0.94491 -0.93208 -0.83420 -0.71321 -0.67603 -0.62199 -0.55027 -0.51596 -0.49055 -0.44970 -0.44663 -0.42556 -0.42177 -0.41901 -0.39906 -0.39198 -0.36939 -0.36048 -0.35048 -0.34361 -0.32324 -0.30765 -0.28439 -0.25997 -0.24923 -0.22864 -0.20467 -0.06300 -0.04561 0.02730 0.04009 0.07578 0.10314 0.10901 0.11111 0.12507 0.13212 0.14651 0.15243 0.17042 0.17325 0.18383 0.19764 0.20097 0.20912 0.24452 0.24998 0.26120 0.26542 0.28479 0.31047 0.32562 0.34290 0.36717 0.37383 0.37965 0.41413 0.43303 0.46192 0.47012 0.47906 0.49400 0.51209 0.55064 0.58093 0.59125 0.61849 0.64144 0.64513 0.71147 0.72057 0.74645 0.77341 0.80235 0.82153 0.84328 0.85290 0.88446 0.89401 0.93196 0.94577 0.95256 0.99894 1.01245 1.06321 1.07997 1.10723 1.12040 1.15538 1.26993 1.27778 1.37682 1.60182 1.62784 1.69644 1.69904 22.36384 22.37434 22.51991 22.59806 22.61627 31.44584 41.43860 41.49473 41.51450 41.53055 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C H H H H H H H H H -0.270463 -0.414183 -0.237346 -0.242396 -0.575016 -0.223438 -0.263095 0.198606 0.306742 -0.754339 0.268369 0.258229 0.241340 0.288597 0.296068 0.248403 0.251868 0.246221 0.375836 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O N C C C C C -0.270463 -0.038347 -0.237346 -0.242396 0.009649 0.044931 0.236473 0.198606 0.306742 -0.007847 0.00000 -9.24551457e-01 -6.78094284e-01 -6.77033283e-01 8.34905649e+01 -2.06477534e+00 7.79859081e+01 5.76405396e+00 2.72881617e+00 6.24207348e+01 -0.0007 -0.0005 0.0005 0.6915 4.0451 11.5034 25.9214 36.4480 51.4514 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8741 36.4066 51.2896 58.7809 114.8804 163.5171 222.0962 245.6619 267.3864 292.4691 329.3180 436.3377 488.2980 566.2573 581.3465 589.5103 621.9212 632.5781 713.5172 775.1931 841.5051 940.2888 988.8000 1008.0770 1036.8185 1045.0568 1056.2417 1118.2189 1167.0247 1200.1694 1217.7322 1247.0315 1331.1029 1359.3521 1372.9729 1386.0185 1454.4717 1456.6293 1461.7903 1639.7246 1654.2097 1657.5054 3006.6438 3024.8235 3078.5923 3100.6275 3106.8799 3140.6813 3474.1649 3498.3842 3608.6928 8.5683 5.9933 1.7802 1.6464 3.9591 6.1606 3.5374 2.7322 3.8086 1.2816 2.9870 4.0309 3.5734 3.0616 2.4587 1.5206 3.9279 1.4483 3.9438 3.5816 6.1942 3.2658 1.6812 2.3027 3.1605 1.6705 1.8898 3.1461 1.3040 3.3957 1.4195 1.5308 1.3705 1.6784 1.4496 1.2635 1.0574 1.0541 1.0784 1.1425 9.4817 6.4308 1.0384 1.0587 1.0875 1.0939 1.1062 1.1025 1.0450 1.0639 1.0990 0.0034 0.0047 0.0028 0.0034 0.0308 0.0971 0.1028 0.0971 0.1604 0.0646 0.1909 0.4522 0.5020 0.5784 0.4896 0.3114 0.8951 0.3415 1.1830 1.2681 2.5843 1.7012 0.9684 1.3787 2.0018 1.0749 1.2422 2.3178 1.0464 2.8818 1.2402 1.4026 1.4307 1.8273 1.6100 1.4301 1.3180 1.3177 1.3577 1.8099 15.2869 10.4094 5.5305 5.7072 6.0725 6.1964 6.2912 6.4075 7.4315 7.6714 8.4324 1.1763 0.9036 1.7208 1.1214 2.3241 2.8535 5.7727 6.3233 6.5063 53.9292 12.0085 19.6157 32.0454 0.6993 33.1776 260.4666 12.0579 135.8152 34.0910 3.4871 26.5801 25.3086 13.3197 95.6698 141.1644 21.5344 142.2066 17.9574 5.2558 325.0858 16.0816 7.8688 4.6787 13.7193 3.2164 52.7108 16.9183 20.8049 18.8429 65.5699 208.9993 174.3805 1.9412 10.7590 5.2300 8.2193 16.4562 8.8255 5.8904 17.7154 8.8007 8 8 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.05 0.09 -0.19 -0.32 0.12 0.15 0.39 -0.08 -0.03 -0.11 -0.10 0.30 -0.04 -0.07 -0.11 0.01 -0.04 -0.07 0.00 0.04 -0.15 0.07 -0.01 0.01 -0.02 0.00 0.06 0.01 0.04 0.00 -0.03 -0.10 -0.06 -0.08 0.05 -0.18 0.05 0.05 -0.15 0.02 0.03 -0.12 -0.08 -0.17 -0.04 0.16 0.19 -0.14 -0.14 -0.09 -0.13 0.03 0.04 0.22 -0.31 0.16 0.21 -0.04 0.08 -0.17 0.35 -0.14 0.03 0.01 0.14 0.04 -0.09 -0.16 0.18 -0.05 0.04 0.08 -0.06 0.06 -0.02 -0.02 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