Gaussian 09 GINC-KIMIK2133 CBGUSER 000078522 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 116.0737 0 1 AuxInfo=1/0/N:4,7,8,5,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:17OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s3;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20341.inp" -scrdir="/scratch/" chk=000078522.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 000078522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 9 17 9 5 6 9 10 7 8 11 12 7 13 8 14 15 16 1.3554 0.9809 1.222 1.5007 1.5008 1.4972 1.0961 1.5018 1.5019 1.0957 1.0959 1.3415 1.0869 1.3415 1.0869 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 5 6 6 9 7 7 7 8 8 11 3 3 7 3 3 8 4 4 5 4 4 6 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 17 6 9 10 9 10 10 8 11 12 11 12 12 7 13 13 8 14 14 5 15 15 6 16 16 2 3 3 111.9301 114.2794 107.093 108.9286 107.0757 108.9298 110.5011 113.9211 108.883 108.7369 108.872 108.7262 107.513 122.7837 118.196 119.014 122.784 118.1942 119.0148 123.1099 117.5977 119.2915 123.1031 117.6062 119.29 124.2714 110.6779 125.0506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 6 6 9 9 10 10 5 5 9 9 10 10 5 5 6 6 10 10 8 8 11 11 12 12 7 7 11 11 12 12 3 3 13 13 3 3 14 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 9 9 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 8 8 8 8 2 3 7 13 7 13 7 13 8 14 8 14 8 14 1 2 1 2 1 2 5 15 5 15 5 15 6 16 6 16 6 16 4 15 4 15 4 16 4 16 0.0519 179.9283 1.2103 -179.7207 119.6168 -61.3142 -120.8577 58.2113 -1.2423 179.7323 -119.6586 61.316 120.825 -58.2003 118.6296 -61.4952 -118.3809 61.4943 0.12 179.9952 -0.9448 179.3987 120.7707 -58.8858 -122.3664 57.9771 0.9126 -179.393 -120.809 58.8855 122.3401 -57.9655 -0.1273 179.5237 -179.189 0.462 0.1908 -179.4987 179.2085 -0.481 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 95 102 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2412 LenP2D= 9050. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.46D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 95 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00794 0.01107 0.01297 0.01623 0.01632 0.01851 0.01937 0.02280 0.04026 0.04397 0.05356 0.06485 0.06703 0.06773 0.10124 0.11316 0.14646 0.15998 0.16001 0.16028 0.16062 0.16623 0.19522 0.20608 0.21965 0.21981 0.28661 0.30261 0.31425 0.32050 0.32251 0.33417 0.34125 0.34162 0.34325 0.35170 0.35220 0.35265 0.35619 0.39783 0.52147 0.53162 0.60556 0.89892 RFO step: Lambda=-7.49311708D-08. 1 2 0.00114919 0.00000094 0.00000527 0.00000523 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.66190 1.88296 2.35603 2.87989 2.88020 2.90915 2.09269 2.86091 2.86090 2.09937 2.10141 2.56154 2.07438 2.56157 2.07438 2.07560 2.07560 1.90470 1.96101 1.91411 1.91323 1.91312 1.91258 1.84627 1.96855 1.91717 1.91285 1.91710 1.91287 1.83023 2.15360 2.03141 2.09816 2.15349 2.03135 2.09832 2.15837 2.04271 2.08209 2.15839 2.04276 2.08201 2.12847 1.93181 2.22291 -0.00069 3.14041 -0.12567 3.02245 2.00665 -1.12841 -2.25670 0.89142 0.12581 -3.02213 -2.00709 1.12816 2.25720 -0.89074 2.07053 -1.07159 -2.05202 1.08904 0.00862 -3.13350 0.11065 -3.02342 2.25551 -0.87856 -2.02562 1.12350 -0.11050 3.02318 -2.25541 0.87828 2.02575 -1.12375 0.00861 -3.14067 -3.13975 -0.00584 -0.00888 3.14078 3.13929 0.00577 -0.00011 0.00002 0.00016 -0.00004 -0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00005 0.00026 -0.00005 -0.00003 0.00018 0.00004 -0.00001 -0.00002 0.00005 0.00000 -0.00003 0.00000 -0.00003 0.00000 0.00001 0.00001 0.00003 0.00006 -0.00003 0.00013 -0.00007 0.00010 -0.00020 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00006 -0.00010 0.00002 0.00007 -0.00010 0.00002 0.00008 -0.00005 0.00004 0.00001 -0.00005 0.00004 0.00000 0.00001 0.00013 -0.00014 0.00009 -0.00017 -0.00058 -0.00052 -0.00065 -0.00059 -0.00084 -0.00077 0.00059 0.00053 0.00064 0.00058 0.00086 0.00080 0.00053 0.00025 0.00054 0.00026 0.00051 0.00023 0.00043 0.00049 0.00046 0.00052 0.00039 0.00046 -0.00042 -0.00049 -0.00045 -0.00053 -0.00039 -0.00046 0.00008 0.00002 0.00001 -0.00005 -0.00010 -0.00002 -0.00003 0.00004 -0.00004 -0.00001 0.00003 -0.00010 -0.00005 -0.00008 0.00000 -0.00007 -0.00008 -0.00003 0.00004 0.00003 -0.00002 0.00004 -0.00002 -0.00002 -0.00002 -0.00007 0.00004 0.00006 0.00002 -0.00009 -0.00010 0.00007 0.00001 0.00006 -0.00004 0.00005 -0.00003 -0.00006 -0.00003 0.00000 0.00002 -0.00005 -0.00001 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00008 0.00008 -0.00001 -0.00010 -0.00020 -0.00016 -0.00003 -0.00020 -0.00008 -0.00007 0.00005 0.00018 0.00009 0.00013 0.00005 0.00016 0.00008 0.00158 0.00147 0.00161 0.00150 0.00149 0.00138 0.00037 0.00008 0.00048 0.00020 0.00043 0.00014 -0.00034 -0.00013 -0.00047 -0.00025 -0.00041 -0.00019 -0.00013 0.00016 -0.00025 0.00003 0.00008 -0.00013 0.00017 -0.00005 -0.00050 0.00004 0.00029 -0.00015 -0.00008 0.00010 0.00004 -0.00009 -0.00009 0.00002 0.00004 -0.00001 -0.00003 0.00000 -0.00003 -0.00001 -0.00001 -0.00004 0.00012 0.00002 0.00014 -0.00016 0.00000 -0.00013 0.00005 0.00007 -0.00003 0.00005 -0.00003 -0.00012 -0.00011 0.00002 0.00009 -0.00013 0.00000 0.00012 -0.00005 0.00002 0.00003 -0.00005 0.00003 0.00002 -0.00007 0.00021 -0.00015 -0.00001 -0.00038 -0.00074 -0.00055 -0.00085 -0.00066 -0.00091 -0.00072 0.00077 0.00062 0.00078 0.00063 0.00102 0.00088 0.00210 0.00172 0.00216 0.00177 0.00200 0.00161 0.00079 0.00057 0.00094 0.00072 0.00082 0.00060 -0.00076 -0.00062 -0.00092 -0.00078 -0.00079 -0.00066 -0.00004 0.00018 -0.00024 -0.00001 -0.00001 -0.00015 0.00014 0.00000 2.66140 1.88300 2.35633 2.87975 2.88012 2.90925 2.09273 2.86082 2.86081 2.09939 2.10146 2.56153 2.07435 2.56157 2.07435 2.07558 2.07559 1.90466 1.96113 1.91413 1.91337 1.91295 1.91258 1.84614 1.96860 1.91723 1.91281 1.91716 1.91285 1.83012 2.15349 2.03142 2.09825 2.15337 2.03136 2.09844 2.15832 2.04272 2.08212 2.15834 2.04279 2.08203 2.12840 1.93202 2.22276 -0.00070 3.14003 -0.12641 3.02190 2.00580 -1.12907 -2.25761 0.89070 0.12657 -3.02151 -2.00631 1.12880 2.25822 -0.88986 2.07263 -1.06988 -2.04986 1.09082 0.01062 -3.13189 0.11144 -3.02285 2.25645 -0.87784 -2.02481 1.12409 -0.11127 3.02256 -2.25632 0.87750 2.02496 -1.12440 0.00857 -3.14048 -3.13999 -0.00586 -0.00890 3.14063 3.13942 0.00576 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000160 0.000024 0.004185 0.001149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.205086e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 2 3 3 3 3 4 4 4 4 5 5 6 6 7 8 9 17 9 5 6 9 10 7 8 11 12 7 13 8 14 15 16 1.4086 0.9964 1.2468 1.524 1.5241 1.5395 1.1074 1.5139 1.5139 1.1109 1.112 1.3555 1.0977 1.3555 1.0977 1.0984 1.0984 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 5 5 5 6 6 9 7 7 7 8 8 11 3 3 7 3 3 8 4 4 5 4 4 6 1 1 2 1 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 17 6 9 10 9 10 10 8 11 12 11 12 12 7 13 13 8 14 14 5 15 15 6 16 16 2 3 3 109.1312 112.3578 109.6705 109.6202 109.6136 109.583 105.7835 112.7895 109.8456 109.5982 109.8419 109.5996 104.8647 123.392 116.3911 120.2159 123.3862 116.388 120.2248 123.6653 117.0384 119.2949 123.6665 117.0414 119.2906 121.9521 110.6845 127.3633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 6 6 9 9 10 10 5 5 9 9 10 10 5 5 6 6 10 10 8 8 11 11 12 12 7 7 11 11 12 12 3 3 13 13 3 3 14 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 9 9 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 8 8 8 8 8 8 7 7 7 7 8 8 8 2 3 7 13 7 13 7 13 8 14 8 14 8 14 1 2 1 2 1 2 5 15 5 15 5 15 6 16 6 16 6 16 4 15 4 15 4 16 4 -0.0395 179.9321 -7.2006 173.1734 114.9728 -64.6531 -129.2993 51.0747 7.2082 -173.1552 -114.9975 64.6391 129.328 -51.0354 118.6325 -61.3978 -117.572 62.3977 0.4938 -179.5365 6.3395 -173.2292 129.2312 -50.3376 -116.0597 64.3715 -6.3315 173.2157 -129.2252 50.322 116.067 -64.3859 0.4935 -179.947 -179.8943 -0.3347 -0.5089 179.9536 179.8679 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 116.0737 AuxInfo=1/0/N:4,7,8,5,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:17OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s3;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.279396 0.000000 2.347762 2.415838 0.000000 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-0.00007 0.01580 -0.00005 0.00866 0.05427 -0.00062 -0.05715 0.16211 0.00009 -0.00896 0.10543 -0.02713 0.00051 0.11030 0.04622 -0.27893 0.00096 0.13411 -0.00019 0.00021 0.28609 0.00652 -0.48976 -0.54598 -0.00213 -0.03237 0.00068 0.00210 0.39027 0.31453 0.75650 0.36262 0.41323 0.00149 0.34984 -0.13082 -0.00018 -0.15653 -0.48811 0.32966 -0.01003 -0.01461 0.00000 -0.00359 -0.00017 0.00000 0.00400 -0.02450 0.00999 0.00045 -0.00017 -0.00029 0.00141 0.00050 0.00058 -0.00038 -0.00028 -0.00033 0.00793 0.00982 -0.01668 0.02591 0.00000 0.06433 0.08017 0.00005 -0.04743 0.01425 -0.01052 -0.00007 -0.04864 0.00615 -0.00002 -0.00005 0.00071 0.08880 -0.08802 -0.00005 -0.00008 0.01519 0.00009 -0.04068 -0.00022 -0.00105 0.14453 1.36200 -0.10491 0.18132 -0.00457 0.58786 0.00582 -0.64423 -0.06659 0.38397 -0.31339 0.00083 -0.14417 -0.30739 0.00039 0.31667 0.00029 -0.33385 -0.04638 -0.52067 -0.00269 0.22538 -0.00137 0.11859 -0.00023 0.01397 -0.26993 -0.00399 -0.46225 0.37992 -0.00069 -0.07185 -0.25115 -0.07688 0.00193 0.13661 -0.10319 -0.08278 -0.00011 -0.10113 0.00046 0.00028 -0.77587 -0.01497 1.05288 1.45431 0.52214 0.89262 -0.00192 0.00116 -0.54773 -0.48705 -0.18729 0.35502 -0.06535 -0.00010 0.45649 -0.30078 0.00077 -0.02067 0.42720 -0.18216 -0.02603 0.02562 0.00014 0.02699 -0.06582 -0.00002 -0.00714 -0.00513 0.00877 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13231 0.85941 0.95522 0.86168 1.00372 1.26033 1.21054 0.18387 0.51103 0.41600 1.13249 0.85918 0.97764 0.82563 1.30955 1.01873 1.06947 0.44791 0.36450 0.19269 1.17416 0.81405 0.73125 0.62298 0.88796 0.89076 0.92521 0.06239 -0.02762 0.14550 1.17419 0.81424 0.72922 0.64720 0.91521 0.87119 0.93004 0.16952 0.02800 0.17792 1.17439 0.81413 0.74970 0.49744 0.91248 0.89872 0.79853 0.07377 0.10575 0.21552 1.17439 0.81413 0.74972 0.49743 0.91254 0.89864 0.79850 0.07382 0.10566 0.21546 1.17443 0.81416 0.75413 0.49634 0.91199 0.91125 0.77169 0.06453 0.08121 0.21735 1.17443 0.81416 0.75413 0.49636 0.91197 0.91128 0.77165 0.06438 0.08136 0.21749 1.17459 0.81389 0.81293 0.20034 0.86289 0.72283 0.88236 0.08555 0.17803 0.09362 0.51179 0.23682 0.51308 0.26696 0.51252 0.25832 0.51970 0.24807 0.51971 0.24803 0.52075 0.25992 0.52079 0.25982 0.47977 0.14663 -0.2290 0.0032 -1.2534 1.2741 -41.3645 -48.7025 -59.2447 0.0071 -2.3781 0.0123 8.4061 1.0681 -9.4741 0.0071 -2.3781 0.0123 35.7112 -0.0055 -4.1217 0.4368 0.0298 9.7762 -6.1197 0.0034 0.6344 0.0145 -748.3570 -293.9768 -191.3049 0.1134 27.4756 -0.0163 0.0191 -6.2663 -0.0087 -204.9642 -214.5448 -91.8343 0.0281 -2.1358 -0.0050 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:4,7,8,5,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:17OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s3;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.323234 0.000000 2.426117 2.500776 0.000000 5.324230 4.192068 3.033526 0.000000 3.480067 3.093633 1.523974 2.530723 0.000000 3.470565 3.099666 1.524135 2.530746 2.532306 0.000000 4.704849 3.821267 2.536481 1.513930 1.355508 2.867661 0.000000 4.697822 3.826027 2.536571 1.513924 2.867640 1.355525 2.521810 0.000000 1.408617 1.246760 1.539454 4.053825 2.504366 2.503621 3.541405 3.540820 0.000000 2.351806 3.312906 1.107403 3.872727 2.163842 2.163506 3.292977 3.292795 2.126894 0.000000 6.264234 5.288368 3.880855 1.110938 3.292214 3.292165 2.160584 2.160531 5.063446 4.548920 0.000000 5.806150 4.253862 3.741014 1.112020 3.220168 3.220248 2.158228 2.158241 4.436372 4.712562 1.761992 0.000000 3.544116 3.488922 2.239342 3.524895 1.097713 3.524616 2.130736 3.963771 2.872151 2.539357 4.194684 4.141221 0.000000 3.527744 3.498427 2.239451 3.524973 3.524552 1.097713 3.963773 2.130845 2.871056 2.538651 4.194620 4.141457 4.429843 0.000000 5.537509 4.613556 3.526514 2.238344 2.121504 3.964361 1.098359 3.517841 4.425060 4.190317 2.541251 2.619549 2.445399 5.059603 0.000000 5.527034 4.620585 3.526608 2.238376 3.964338 2.121477 3.517855 1.098362 4.424282 4.189995 2.541148 2.619697 5.059600 2.445494 4.428905 0.000000 0.996418 2.397805 3.296307 6.027635 4.251828 4.243214 5.425554 5.418782 1.974093 3.341889 7.026963 6.375191 4.253725 4.238670 6.214057 6.203709 0.000000 3.2426092 1.1323788 1.0457614 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 2485 NPrTT= 12774 LenC2= 2405 LenP2D= 8992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.63D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -421.198633023526 -421.170661764977 0.027971258549 -421.330937202500 -0.160275437523 -421.305335959060 0.025601243440 -421.395331766128 -0.089995807068 -421.415228622404 -0.019896856276 -421.415342307841 -0.000113685437 -421.415477342117 -0.000135034276 -421.415479649118 -0.000002307001 -421.415607614908 -0.000127965791 -421.415607866408 -0.000000251499 -421.415607745300 0.000000121108 -421.415607936406 -0.000000191105 -421.415607937542 -0.000000001137 -421.415607938432 -0.000000000890 -421.415607938456 -0.000000000024 -421.415607938458 -0.000000000002 -421.415607938 17 4.199689745997e+02 -1.845596885671e+03 5.737915410180e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17085912. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.01104524e-02 1.25852166e-03 -4.93117453e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.023993794 -0.000002644 -0.024079427 0.004740755 -0.000123774 0.042660610 -0.004184745 -0.000051244 -0.005896824 0.002122530 0.000092452 0.000690000 -0.005453145 -0.004438966 -0.003683232 -0.005402223 0.004404609 -0.003748692 -0.004563197 0.001919048 0.001310761 -0.004554387 -0.002065974 0.001361699 -0.009900031 0.000198519 -0.017262406 0.007400689 0.000007576 -0.005229198 -0.010772342 -0.000005820 -0.001715749 -0.006889841 -0.000003476 0.007798065 0.006287796 -0.004636420 -0.001894471 0.006307666 0.004646817 -0.001890331 -0.004769545 -0.006411658 0.001803933 -0.004805967 0.006466954 0.001820700 0.010442193 0.000004000 0.007954562 0.042660610 0.009263682 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -421.423695086654 -421.423829503680 -0.000134417026 -421.423819926939 0.000009576741 -421.423830821829 -0.000010894891 -421.423966948023 -0.000136126193 -421.423967091860 -0.000000143838 -421.423967137732 -0.000000045872 -421.423967210181 -0.000000072449 -421.423967237098 -0.000000026917 -421.423967237337 -0.000000000239 -421.423967237403 -0.000000000066 -421.423967237423 -0.000000000020 -421.423967237 12 4.193658899664e+02 -1.827909403063e+03 5.653183922044e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=17084493. IVT= 53776 IEndB= 53776 NGot= 4160749568 MDV= 4144612837 LenX= 4144612837 LenY= 4144601160 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= 5671 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 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 -18.812693 -18.767624 -10.037570 -9.931150 -9.909318 -9.908698 -9.908607 -9.908169 -9.908083 -1.016628 -0.937298 -0.770527 -0.700102 -0.678372 -0.608463 -0.547344 -0.532694 -0.457334 -0.451362 -0.428597 -0.412146 -0.404643 -0.381053 -0.378289 -0.363546 -0.351385 -0.339714 -0.312703 -0.284457 -0.277045 -0.239461 -0.233420 -0.209719 -0.060742 -0.016898 -0.013953 0.037696 0.106075 0.108595 0.120152 0.123894 0.136122 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1.209019 1.469952 1.199556 1.348389 2.090666 1.141041 1.168872 1.301349 1.433542 1.351904 1.963380 1.593407 2.004281 1.385796 1.772695 1.557045 1.748375 1.941807 1.557744 2.339867 1.962164 2.833274 1.617827 2.477209 2.566356 2.155158 2.501412 2.643761 1.402741 2.018038 2.559492 2.891606 2.777376 2.631867 2.646188 3.015582 2.989354 2.971816 2.936547 2.934218 2.874391 2.662170 3.033609 2.744417 2.708429 2.564579 2.596891 2.744298 2.664854 2.947731 4.808207 5.204157 57.404440 57.398890 57.394923 57.393798 57.402880 57.404563 57.383727 105.854602 105.842570 4.193658899664D+02 PT514.100S 2017-06-13T09:49:54.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C H H H H H H H H -0.394097 -0.197798 -0.226667 -0.456719 -0.240422 -0.240291 -0.197080 -0.197219 0.172959 0.251389 0.219956 0.229165 0.232227 0.232267 0.219329 0.219393 0.373608 0.00000 -9.90870 -9.90861 -9.90817 -9.90808 -1.01663 -0.93730 -0.77053 -0.70010 -0.67837 -0.60846 -0.54734 -0.53269 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91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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 -18.81269 -18.76762 -10.03757 -9.93115 -9.90932 -9.90870 -9.90861 -9.90817 -9.90808 -1.01663 -0.93730 -0.77053 -0.70010 -0.67837 -0.60846 -0.54734 -0.53269 -0.45733 -0.45136 -0.42860 -0.41215 -0.40464 -0.38105 -0.37829 -0.36355 -0.35139 -0.33971 -0.31270 -0.28446 -0.27704 -0.23946 -0.23342 -0.20972 -0.06074 -0.01690 -0.01395 0.03770 0.10607 0.10860 0.12015 0.12389 0.13612 0.14709 0.15328 0.16068 0.18412 0.18968 0.20390 0.21990 0.25573 0.25918 0.27525 0.27559 0.30309 0.30406 0.32205 0.32963 0.35991 0.36710 0.37286 0.37849 0.39654 0.44083 0.44527 0.45999 0.46881 0.47004 0.47394 0.52221 0.53880 0.54123 0.58802 0.60463 0.61896 0.62389 0.66783 0.71761 0.75945 0.79293 0.79746 0.84585 0.88742 0.92622 0.92945 0.93788 0.96964 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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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13240 0.85935 0.95743 0.88582 0.98898 1.26016 1.18747 0.20778 0.52191 0.41837 1.13255 0.85913 0.98129 0.83591 1.30441 1.01383 1.05482 0.45341 0.37072 0.20158 1.17425 0.81408 0.72668 0.66315 0.87168 0.88228 0.90857 0.05725 -0.00912 0.13088 1.17423 0.81426 0.72643 0.66964 0.90909 0.86456 0.91979 0.16992 0.03564 0.17964 1.17443 0.81416 0.74973 0.51131 0.89938 0.88943 0.79804 0.06645 0.10648 0.21932 1.17443 0.81416 0.74975 0.51140 0.89943 0.88924 0.79808 0.06655 0.10598 0.21942 1.17446 0.81419 0.75449 0.50584 0.90365 0.90477 0.76797 0.06752 0.07739 0.20977 1.17446 0.81419 0.75449 0.50576 0.90348 0.90491 0.76796 0.06731 0.07778 0.20969 1.17475 0.81390 0.81325 0.25612 0.83860 0.70276 0.86236 0.08652 0.18554 0.08572 0.50797 0.24939 0.50777 0.27578 0.50489 0.26202 0.51501 0.25792 0.51500 0.25779 0.51521 0.27147 0.51521 0.27145 0.47384 0.15231 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C H H H H H H H H -0.419674 -0.207650 -0.219698 -0.463195 -0.228727 -0.228454 -0.180055 -0.180029 0.180493 0.242640 0.216451 0.233091 0.227067 0.227217 0.213321 0.213344 0.373857 0.00000 -2.29387142e-01 5.31465338e-03 -4.23578733e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5830 0.0135 -1.0766 1.2244 -42.0134 -48.9208 -59.4800 0.0274 -2.4223 0.0570 8.1247 1.2173 -9.3419 0.0274 -2.4223 0.0570 30.1540 0.0558 -3.9450 -0.7103 0.1252 13.0494 -5.7069 0.0715 -0.7267 0.1089 -790.9612 -297.0965 -207.1994 0.3034 30.4286 -0.1800 0.2978 -14.7424 0.3664 -212.5136 -227.1630 -93.7946 0.3284 -2.6730 -0.0003 0 -421.4239672 8.395E-9 4.904E-5 6.040485,0.9050051,-6.9454902,0.0203715,-1.800934,0.0423655 C01 [X(C7H8O2)] -0.2293871 0.0053147 -0.4235787 @ -0.000094182 0.000015252 0.000053822 0.000008957 -0.000010640 0.000162079 -0.000078062 -0.000029663 0.000035882 0.000060080 0.000000039 -0.000039139 0.000019048 0.000016327 -0.000000967 0.000028468 0.000015320 -0.000008697 -0.000016535 0.000023642 -0.000001600 -0.000020945 -0.000028267 0.000003701 0.000080961 -0.000002782 -0.000242280 0.000014251 -0.000002519 -0.000008484 -0.000012326 0.000000421 0.000007128 -0.000011611 -0.000000816 0.000007426 0.000003092 0.000008921 0.000006335 0.000003817 -0.000009927 0.000004359 0.000003085 0.000004356 -0.000001914 0.000003634 -0.000003668 -0.000002023 0.000008267 0.000004003 0.000024374 116.0737 AuxInfo=1/0/N:4,7,8,5,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:17OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s3;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000078522 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H8O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 116.0737 0 1 AuxInfo=1/0/N:4,7,8,5,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:17OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s3;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9616.inp" -scrdir="/scratch/" chk=000078522-Freq.chk nprocshared=4 mem=7GB #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 000078522 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000240 0.000048 0.023015 0.005691 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.357517e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.8011793314 106 248 106 33 33 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:4,7,8,5,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:17OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s3;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.323234 0.000000 2.426117 2.500776 0.000000 5.324230 4.192069 3.033526 0.000000 3.480067 3.093633 1.523974 2.530723 0.000000 3.470565 3.099666 1.524134 2.530746 2.532305 0.000000 4.704848 3.821266 2.536481 1.513930 1.355507 2.867660 0.000000 4.697822 3.826027 2.536570 1.513924 2.867640 1.355525 2.521810 0.000000 1.408616 1.246760 1.539454 4.053826 2.504367 2.503621 3.541405 3.540820 0.000000 2.351806 3.312906 1.107403 3.872727 2.163841 2.163505 3.292976 3.292795 2.126893 0.000000 6.264233 5.288368 3.880855 1.110938 3.292214 3.292164 2.160584 2.160530 5.063446 4.548919 0.000000 5.806150 4.253862 3.741014 1.112020 3.220169 3.220248 2.158229 2.158241 4.436373 4.712562 1.761992 0.000000 3.544116 3.488921 2.239343 3.524896 1.097714 3.524616 2.130736 3.963772 2.872151 2.539357 4.194685 4.141222 0.000000 3.527744 3.498426 2.239451 3.524973 3.524552 1.097713 3.963773 2.130845 2.871055 2.538651 4.194619 4.141457 4.429844 0.000000 5.537510 4.613556 3.526514 2.238344 2.121505 3.964361 1.098359 3.517841 4.425060 4.190317 2.541251 2.619549 2.445400 5.059603 0.000000 5.527034 4.620585 3.526607 2.238376 3.964338 2.121478 3.517854 1.098362 4.424282 4.189995 2.541147 2.619696 5.059600 2.445495 4.428905 0.000000 0.996418 2.397805 3.296307 6.027635 4.251829 4.243213 5.425554 5.418782 1.974093 3.341889 7.026963 6.375192 4.253725 4.238670 6.214057 6.203710 0.000000 C7H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 116.0737 AuxInfo=1/0/N:4,7,8,5,6,3,9,1,2/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,9.1/rA:17OO1CCC3C3C3C3C3HHHHHHHH/rB:;;;s3;s3;s4s5;s4s6;s1s2s3;s3;s4;s4;s5;s6;s7;s8;s1;/rC:;;;;;;;;;;;;;;;;; 3.2426102 1.1323788 1.0457615 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= 2485 NPrTT= 12774 LenC2= 2405 LenP2D= 8992. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 106 RedAO= T EigKep= 1.63D-03 NBF= 106 NBsUse= 106 1.00D-06 EigRej= -1.00D+00 NBFU= 106 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= 106 106 106 106 106 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -421.212140586520 -421.156526834522 0.055613751998 -421.328951980305 -0.172425145783 -421.280710651715 0.048241328590 -421.403212604303 -0.122501952588 -421.423447261030 -0.020234656727 -421.423781976511 -0.000334715481 -421.423821964402 -0.000039987891 -421.423827673481 -0.000005709080 -421.423968279795 -0.000140606314 -421.423968524943 -0.000000245148 -421.423968459836 0.000000065107 -421.423968555947 -0.000000096111 -421.423968563868 -0.000000007921 -421.423968564181 -0.000000000313 -421.423968564256 -0.000000000076 -421.423968564270 -0.000000000014 -421.423968564 17 4.193658762031e+02 -1.827909432081e+03 5.653184079818e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=17084457. IVT= 53740 IEndB= 53740 NGot= 939524096 MDV= 923387401 LenX= 923387401 LenY= 923375724 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= 5671 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=17079440. 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= 5671 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 4.46D-15 1.85D-09 XBig12= 1.80D+02 8.66D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 4.46D-15 1.85D-09 XBig12= 5.64D+01 2.77D+00. 51 vectors produced by pass 2 Test12= 4.46D-15 1.85D-09 XBig12= 1.84D-01 6.37D-02. 51 vectors produced by pass 3 Test12= 4.46D-15 1.85D-09 XBig12= 1.24D-04 1.53D-03. 31 vectors produced by pass 4 Test12= 4.46D-15 1.85D-09 XBig12= 1.19D-08 1.91D-05. 6 vectors produced by pass 5 Test12= 4.46D-15 1.85D-09 XBig12= 9.65D-13 1.97D-07. 2 vectors produced by pass 6 Test12= 4.46D-15 1.85D-09 XBig12= 3.37D-16 2.98D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 243 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 103.766 0.061 63.295 -11.908 -0.034 58.376 192.418 0.189 93.373 -42.589 -0.391 119.801 (Enter /mnt/data/applications/G09/g09/l716.exe) PT371.300S 2017-06-13T09:53:39.000+02:00 -18.81269 -18.76762 -10.03757 -9.93115 -9.90932 -9.90870 -9.90861 -9.90817 -9.90808 -1.01663 -0.93730 -0.77053 -0.70010 -0.67837 -0.60846 -0.54734 -0.53269 -0.45733 -0.45136 -0.42860 -0.41215 -0.40464 -0.38105 -0.37829 -0.36355 -0.35139 -0.33971 -0.31270 -0.28446 -0.27704 -0.23946 -0.23342 -0.20972 -0.06074 -0.01690 -0.01395 0.03770 0.10607 0.10860 0.12015 0.12389 0.13612 0.14709 0.15328 0.16068 0.18412 0.18968 0.20390 0.21990 0.25572 0.25918 0.27525 0.27559 0.30308 0.30406 0.32205 0.32962 0.35991 0.36710 0.37286 0.37849 0.39655 0.44083 0.44526 0.45998 0.46881 0.47004 0.47394 0.52221 0.53879 0.54123 0.58802 0.60462 0.61895 0.62389 0.66783 0.71761 0.75945 0.79293 0.79746 0.84585 0.88742 0.92622 0.92944 0.93788 0.96964 1.01262 1.04549 1.05479 1.10143 1.13455 1.19197 1.26025 1.28838 1.49719 1.58435 1.69027 22.32431 22.44901 22.48237 22.61609 22.62832 22.66785 22.73813 41.44459 41.53380 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O C C C C C C C H H H H H H H H -0.419674 -0.207647 -0.219728 -0.463190 -0.228728 -0.228444 -0.180046 -0.180032 0.180498 0.242648 0.216450 0.233090 0.227069 0.227217 0.213318 0.213344 0.373857 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O C C C C C C C -0.045817 -0.207647 0.022919 -0.013650 -0.001660 -0.001227 0.033272 0.033312 0.180498 0.00000 -2.25635969e-01 7.70865207e-03 -4.25553092e-01 1.03765581e+02 6.12325104e-02 6.32952702e+01 -1.19077938e+01 -3.35776676e-02 5.83760704e+01 -39.6245 -0.0001 0.0005 0.0010 3.7915 7.5051 26.2947 44.2213 171.3495 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 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 -38.7869 44.1541 171.3443 214.6666 339.1263 394.3700 402.1050 544.2178 568.5160 600.1355 618.2081 673.9260 706.2384 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