Gaussian 09 GINC-KIMIK2070 CBGUSER 000138261 EM64L-G09RevD.01 12-Jul-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 120.0624 0 1 AuxInfo=1/0/N:6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:15OO1O1CCCCC3C3HHHHHH/rB:;;;s4;s4;s5s6;s1s2s4;s1s3s5;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22408.inp" -scrdir="/scratch/" chk=000138261.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 8 9 5 6 8 10 7 9 11 7 12 13 14 15 1.3812 1.3811 1.2263 1.2261 1.5374 1.5346 1.5535 1.0953 1.5367 1.5549 1.0949 1.5345 1.0945 1.095 1.0945 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 7 7 12 5 5 5 6 6 14 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 6 8 10 8 10 10 7 9 11 9 11 11 7 12 13 12 13 13 6 14 15 14 15 15 2 4 4 3 5 5 112.0697 89.9671 104.0267 114.0685 119.467 113.9799 112.6609 89.8516 104.0128 114.0092 118.6194 114.2388 113.2575 90.038 114.9993 113.9035 114.4272 114.0144 108.6769 89.9995 114.3189 114.6585 114.3578 114.0532 108.6721 122.388 109.9445 127.6669 122.405 109.8986 127.6963 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 9 9 8 8 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 6 6 10 10 4 4 4 9 9 9 11 11 11 4 4 7 7 11 11 4 4 4 12 12 12 13 13 13 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 2 4 3 5 7 9 11 7 9 11 7 9 11 7 12 13 7 12 13 7 12 13 1 2 1 2 1 2 6 14 15 6 14 15 6 14 15 1 3 1 3 1 3 5 14 15 5 14 15 5 14 15 -178.7293 1.5302 179.9392 -0.1792 2.8674 122.4077 -113.7656 -117.59 1.9502 125.777 119.2817 -121.1781 2.6487 -2.8715 -120.039 113.5801 103.2731 -13.8945 -140.2753 -119.3651 123.4673 -2.9135 -2.2044 178.0723 -100.2797 79.9971 121.8397 -57.8836 -2.8676 -119.7775 113.7784 -108.7955 134.2946 7.8505 113.5594 -3.3505 -129.7946 -1.2193 178.6544 96.4315 -83.6948 -125.5325 54.3412 2.8729 119.7481 -114.3129 120.5479 -122.5769 3.3622 -113.4794 3.3959 129.3349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 100 100 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2158 LenP2D= 8242. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 7.67D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00041 0.00599 0.01321 0.02473 0.02683 0.03332 0.03382 0.04242 0.04596 0.04799 0.04889 0.04998 0.05545 0.05835 0.06327 0.06799 0.08128 0.08987 0.09213 0.16909 0.17672 0.24059 0.24763 0.25038 0.25846 0.26790 0.27325 0.27921 0.30515 0.34126 0.34173 0.34224 0.34264 0.34309 0.34443 0.36306 0.47001 0.92686 0.92977 RFO step: Lambda=-6.20219181D-08. 1 2 0.00097382 0.00000051 0.00000635 0.00000633 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 2.74227 2.74805 2.32961 2.32909 2.94267 2.98174 2.87889 2.07905 2.99853 2.86825 2.07674 2.96597 2.08025 2.08176 2.07885 2.08252 1.92783 1.57853 1.83479 2.08141 1.99581 2.02774 1.92024 1.56479 1.85570 2.07241 1.99489 2.00131 1.94498 1.56270 2.01921 1.95113 2.03931 1.97614 1.89871 1.56504 1.98706 1.98438 2.01675 1.99952 1.89666 2.11287 1.90556 2.26467 2.11134 1.89314 2.27824 -3.13952 -0.01071 -3.08947 0.08162 0.10981 2.12182 -1.95332 -1.90463 0.10737 2.31542 2.21587 -2.05532 0.15273 -0.11103 -2.20221 1.89483 1.75392 -0.33726 -2.52341 -2.26228 1.92973 -0.25643 -0.06163 3.06573 -1.76393 1.36343 2.20018 -0.95565 -0.11040 -2.16941 1.92881 -1.99185 2.23233 0.04735 2.01472 -0.04429 -2.22926 -0.11718 3.05768 1.57931 -1.52901 -2.39990 0.77497 0.10895 2.14140 -1.91662 2.18246 -2.06827 0.15690 -1.87392 0.15854 2.38370 0.00005 0.00006 -0.00009 -0.00010 -0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00000 0.00003 -0.00003 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00013 -0.00003 -0.00005 -0.00012 -0.00009 0.00006 -0.00002 0.00004 -0.00004 -0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00000 -0.00002 -0.00001 -0.00006 -0.00005 0.00004 0.00011 -0.00005 -0.00010 0.00005 -0.00006 -0.00004 -0.00004 0.00013 -0.00010 0.00014 -0.00007 0.00012 -0.00012 0.00001 -0.00010 0.00008 -0.00003 0.00010 -0.00005 -0.00002 0.00009 -0.00004 -0.00005 0.00006 -0.00010 0.00003 0.00019 0.00028 0.00028 0.00041 0.00114 0.00107 0.00126 0.00111 0.00104 0.00123 0.00126 0.00119 0.00138 -0.00116 -0.00128 -0.00135 -0.00122 -0.00134 -0.00141 -0.00114 -0.00125 -0.00132 -0.00082 -0.00072 -0.00079 -0.00069 -0.00094 -0.00085 -0.00114 -0.00123 -0.00124 -0.00115 -0.00123 -0.00125 -0.00127 -0.00135 -0.00137 -0.00091 -0.00077 -0.00102 -0.00088 -0.00098 -0.00084 0.00113 0.00119 0.00121 0.00126 0.00133 0.00135 0.00127 0.00133 0.00136 0.00010 0.00012 -0.00007 -0.00007 -0.00009 -0.00016 -0.00001 0.00005 -0.00001 0.00003 0.00000 0.00016 0.00004 -0.00001 0.00004 -0.00002 0.00006 0.00014 -0.00003 -0.00015 0.00011 0.00011 -0.00015 -0.00005 0.00016 -0.00008 0.00017 -0.00012 -0.00006 -0.00008 0.00011 0.00008 0.00005 -0.00010 -0.00005 0.00001 0.00010 0.00000 0.00020 -0.00017 -0.00012 0.00001 -0.00002 0.00001 0.00006 -0.00015 0.00009 0.00009 0.00009 -0.00025 -0.00015 -0.00011 0.00008 0.00008 -0.00026 -0.00007 -0.00007 0.00007 0.00026 0.00026 0.00011 0.00007 -0.00001 0.00017 0.00013 0.00004 0.00016 0.00013 0.00004 0.00000 -0.00001 -0.00019 -0.00019 -0.00030 -0.00030 0.00012 -0.00014 -0.00006 -0.00006 -0.00031 -0.00024 -0.00002 -0.00028 -0.00020 0.00013 0.00025 0.00022 0.00033 0.00015 0.00027 -0.00011 0.00005 -0.00008 -0.00002 0.00014 0.00001 -0.00015 0.00002 -0.00012 0.00014 0.00024 -0.00011 -0.00012 -0.00019 -0.00024 0.00005 0.00003 0.00003 -0.00001 -0.00002 0.00016 0.00000 0.00000 0.00001 -0.00003 0.00004 0.00014 -0.00008 -0.00020 0.00014 0.00022 -0.00020 -0.00014 0.00021 -0.00013 0.00013 -0.00015 0.00007 -0.00016 0.00024 0.00001 0.00017 -0.00023 -0.00004 -0.00007 0.00018 -0.00003 0.00030 -0.00021 -0.00014 0.00009 -0.00004 -0.00005 0.00012 -0.00025 0.00012 0.00027 0.00036 0.00004 0.00027 0.00104 0.00115 0.00134 0.00086 0.00098 0.00116 0.00133 0.00144 0.00163 -0.00104 -0.00121 -0.00136 -0.00104 -0.00121 -0.00136 -0.00097 -0.00113 -0.00129 -0.00082 -0.00072 -0.00099 -0.00089 -0.00125 -0.00115 -0.00103 -0.00137 -0.00130 -0.00122 -0.00156 -0.00149 -0.00129 -0.00163 -0.00157 -0.00078 -0.00053 -0.00079 -0.00054 -0.00083 -0.00057 0.00102 0.00125 0.00113 0.00124 0.00147 0.00136 0.00112 0.00135 0.00124 2.74241 2.74829 2.32950 2.32897 2.94248 2.98150 2.87894 2.07908 2.99856 2.86824 2.07672 2.96613 2.08025 2.08177 2.07886 2.08249 1.92787 1.57867 1.83472 2.08121 1.99595 2.02797 1.92005 1.56465 1.85592 2.07227 1.99502 2.00116 1.94505 1.56253 2.01945 1.95114 2.03947 1.97591 1.89867 1.56497 1.98724 1.98435 2.01705 1.99931 1.89653 2.11296 1.90552 2.26462 2.11147 1.89289 2.27835 -3.13925 -0.01034 -3.08942 0.08188 0.11085 2.12297 -1.95198 -1.90377 0.10835 2.31658 2.21720 -2.05387 0.15436 -0.11207 -2.20342 1.89346 1.75288 -0.33846 -2.52477 -2.26325 1.92859 -0.25771 -0.06245 3.06501 -1.76492 1.36254 2.19893 -0.95680 -0.11143 -2.17078 1.92750 -1.99306 2.23077 0.04586 2.01343 -0.04592 -2.23083 -0.11797 3.05715 1.57852 -1.52955 -2.40072 0.77439 0.10996 2.14265 -1.91549 2.18371 -2.06679 0.15825 -1.87280 0.15989 2.38494 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000096 0.000020 0.003292 0.000974 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.149761e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 8 9 8 9 5 6 8 10 7 9 11 7 12 13 14 15 1.4511 1.4542 1.2328 1.2325 1.5572 1.5779 1.5234 1.1002 1.5868 1.5178 1.099 1.5695 1.1008 1.1016 1.1001 1.102 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 8 5 5 5 6 6 8 4 4 4 7 7 9 4 4 4 7 7 12 5 5 5 6 6 14 1 1 2 1 1 3 1 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 6 8 10 8 10 10 7 9 11 9 11 11 7 12 13 12 13 13 6 14 15 14 15 15 2 4 4 3 5 5 110.4567 90.4429 105.1259 119.2561 114.3515 116.1812 110.0217 89.6558 106.324 118.7401 114.2989 114.6668 111.4391 89.5359 115.6921 111.7917 116.8436 113.2246 108.7879 89.6701 113.8502 113.6963 115.5512 114.5639 108.6709 121.0584 109.1807 129.756 120.9711 108.4688 130.5335 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 8 8 6 6 6 8 8 8 10 10 10 5 5 5 8 8 8 10 10 10 5 5 6 6 10 10 4 4 4 9 9 9 11 11 11 4 4 7 7 11 11 4 4 4 12 12 12 13 13 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 8 8 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 7 7 7 7 7 7 7 7 2 4 3 5 7 9 11 7 9 11 7 9 11 7 12 13 7 12 13 7 12 13 1 2 1 2 1 2 6 14 15 6 14 15 6 14 15 1 3 1 3 1 3 5 14 15 5 14 15 5 14 -179.8815 -0.6134 -177.0134 4.6762 6.2918 121.5711 -111.9172 -109.1271 6.1521 132.6638 126.9599 -117.7609 8.7508 -6.3613 -126.1773 108.5655 100.4925 -19.3235 -144.5808 -129.6189 110.5651 -14.6921 -3.531 175.6535 -101.0659 78.1186 126.0611 -54.7545 -6.3253 -124.298 110.5124 -114.1245 127.9028 2.7132 115.4352 -2.5375 -127.7271 -6.7141 175.1921 90.4877 -87.6061 -137.504 44.4022 6.2422 122.6933 -109.8142 125.0459 -118.503 8.9895 -107.3676 9.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 120.0624 AuxInfo=1/0/N:6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:15OO1O1CCCCC3C3HHHHHH/rB:;;;s4;s4;s5s6;s1s2s4;s1s3s5;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.286064 0.000000 2.286010 4.537560 0.000000 2.405207 2.499070 3.636721 0.000000 2.405656 3.635856 2.500512 1.537440 0.000000 3.437447 3.409795 4.350432 1.534608 2.171642 0.000000 3.394408 4.279384 3.423323 2.170910 1.536675 1.534504 0.000000 1.381226 1.226281 3.449527 1.553503 2.436159 2.667190 3.228980 0.000000 1.381143 3.449509 1.226089 2.437043 1.554913 3.282135 2.658592 2.291048 0.000000 3.174599 2.888835 4.378514 1.095294 2.221916 2.218318 2.964080 2.219046 3.226591 0.000000 3.202437 4.417590 2.882086 2.220926 1.094940 2.919104 2.223013 3.256043 2.227373 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-0.08727 0.01154 -0.02672 -0.06267 -0.04630 -0.01442 -0.00091 0.03084 0.01544 0.03391 -0.01469 0.01305 0.08729 0.01642 0.14034 0.00189 -0.00198 -0.01418 0.02985 0.04643 0.08441 -0.02460 0.00667 -0.00694 -0.04972 -0.03136 -0.02165 0.01975 0.03592 -0.05145 -0.00022 -0.13782 0.08989 0.06061 0.09519 -0.03842 0.05756 -0.06806 0.14601 -0.06992 0.03026 0.01878 -0.36111 -0.16217 0.36000 -0.21199 0.23601 -0.88201 0.03449 0.23177 0.05753 0.97280 0.45471 -0.08546 -0.08712 -0.03666 0.01743 0.01440 0.01494 -0.00812 -0.00811 -0.01098 -0.00345 -0.00194 -0.00311 0.00013 -0.00045 0.00003 0.00020 0.00019 0.00082 -0.00201 0.00317 -0.00021 0.00306 -0.00710 0.01526 -0.00692 0.00727 0.00925 -0.01470 0.06991 -0.00032 0.03744 -0.00605 0.01658 -0.02270 -0.06323 0.02535 -0.03555 -0.03148 0.03784 -0.08976 0.04329 -0.10372 0.01555 0.04745 0.03531 0.04635 -0.01699 -0.29777 -0.04103 -0.71914 -0.17318 -0.05314 -0.57884 -0.46548 0.56021 -0.18392 0.32365 0.79767 0.14410 -0.40066 0.33545 1.35957 0.15567 1.28692 0.41110 0.40944 -0.61096 0.32912 0.18796 1.71599 -0.25350 0.20659 0.12334 -0.55214 -0.45023 -0.32645 -0.41196 -0.01424 -1.27069 1.25971 -0.44531 3.85162 -0.17251 0.85059 0.55219 0.20549 -0.23829 -0.46721 -1.35244 0.30740 0.43363 1.71536 0.68857 -1.03426 -0.46987 -0.08913 1.59219 -0.05426 -0.68548 1.21063 -4.59741 -0.04845 0.08314 -0.25577 -0.19486 -0.03640 -0.01895 -0.06867 0.08484 0.14260 0.01962 -0.00666 0.02254 -0.02007 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 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 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 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 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 1.13237 0.85921 0.96278 0.85281 1.02281 1.21650 1.21066 0.09481 0.35792 0.44076 1.13255 0.85911 0.98396 0.83993 1.12001 1.22895 1.02574 0.25456 0.36161 0.34785 1.13255 0.85911 0.98393 0.84012 1.08384 1.26790 1.02316 0.21559 0.40040 0.34843 1.17425 0.81410 0.72777 0.58919 0.87951 0.85192 0.92138 0.05163 0.03523 0.20665 1.17426 0.81410 0.72744 0.59897 0.87088 0.86107 0.91884 0.03937 0.09035 0.17120 1.17425 0.81426 0.72999 0.61016 0.88468 0.87584 0.91596 0.10067 0.15791 0.21368 1.17425 0.81426 0.73021 0.60937 0.87028 0.89154 0.91347 0.09469 0.19995 0.18581 1.17461 0.81396 0.80796 0.26777 0.81625 0.88532 0.75039 0.03955 0.14382 0.14728 1.17461 0.81395 0.80837 0.26184 0.84209 0.86137 0.74807 0.02796 0.15276 0.14818 0.51404 0.18358 0.51387 0.18476 0.51619 0.21690 0.51612 0.24313 0.51675 0.23460 0.51564 0.21910 0.6048 5.1485 1.5441 5.4090 -64.8094 -53.6102 -47.4139 1.2050 -0.0094 -1.0429 -9.5316 1.6677 7.8639 1.2050 -0.0094 -1.0429 5.5023 3.1494 1.6575 -3.1728 15.0256 3.7605 -0.4125 -3.3092 4.9706 -0.0572 -684.7087 -571.4245 -104.2717 2.2875 -1.0201 3.1755 3.2012 0.3741 3.5955 -210.2333 -107.6775 -113.2258 -2.1382 1.1186 -1.3611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:15OO1O1CCCCC3C3HHHHHH/rB:;;;s4;s4;s5s6;s1s2s4;s1s3s5;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.339108 0.000000 2.340606 4.634469 0.000000 2.424740 2.498546 3.674078 0.000000 2.411824 3.658889 2.500864 1.557193 0.000000 3.424626 3.343593 4.417971 1.577870 2.225423 0.000000 3.309428 4.206607 3.418631 2.216519 1.586754 1.569522 0.000000 1.451145 1.232776 3.545764 1.523442 2.446177 2.606316 3.161257 0.000000 1.454205 3.547592 1.232502 2.461143 1.517811 3.316905 2.608376 2.386546 0.000000 3.203842 2.839732 4.435066 1.100187 2.304300 2.287340 3.101468 2.163095 3.271603 0.000000 3.270274 4.531778 2.820590 2.297453 1.098965 2.992297 2.276185 3.343363 2.175048 2.627398 0.000000 3.624416 3.151986 4.931278 2.282004 3.083094 1.100822 2.288138 2.740779 3.845918 3.016818 3.987627 0.000000 4.422087 4.106571 5.302635 2.234684 2.912174 1.101622 2.245128 3.482056 4.223429 2.485819 3.374659 1.790674 0.000000 4.326782 5.240639 4.033904 3.048299 2.267066 2.272223 1.100080 4.190841 3.419233 3.721210 2.490618 3.055695 2.483572 0.000000 3.287738 4.404646 3.276928 2.936982 2.266661 2.261835 1.102020 3.433351 2.681056 3.958889 3.072549 2.529588 3.092734 1.789084 0.000000 2.2576660 1.8655504 1.1366496 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 2211 NPrTT= 11532 LenC2= 2153 LenP2D= 8222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.27D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -457.058674294280 -457.110240713461 -0.051566419182 -457.219083678127 -0.108842964666 -456.569071395740 0.650012282387 -457.266030168203 -0.696958772463 -457.303647111185 -0.037616942981 -457.320276277960 -0.016629166775 -457.321907883313 -0.001631605353 -457.321921823667 -0.000013940354 -457.321997223604 -0.000075399937 -457.321997289326 -0.000000065722 -457.321997262647 0.000000026679 -457.321997305741 -0.000000043094 -457.321997307040 -0.000000001299 -457.321997307175 -0.000000000135 -457.321997307189 -0.000000000013 -457.321997307196 -0.000000000007 -457.321997307 17 4.558106335155e+02 -1.959275909541e+03 6.015293479364e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14786025. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37951265e-01 2.02558352e+00 6.07490780e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 -0.003419804 -0.030182516 -0.012624119 0.011777979 -0.009019832 -0.003645382 -0.013793645 -0.006512360 -0.003671968 -0.000642063 -0.020893181 0.013616248 -0.004922562 -0.023295420 0.011108692 0.017177466 0.007894254 -0.016789451 -0.013445136 0.013086181 -0.014891043 0.033055782 0.033374536 0.014308760 -0.024952571 0.040711467 0.015445507 0.007688846 -0.006768659 0.001082250 -0.009197071 -0.003938517 0.000543757 0.004822643 0.000654660 -0.003406777 0.003236828 0.001696998 0.001956411 -0.003711554 0.002579062 0.000698785 -0.003675136 0.000613329 -0.003731670 0.040711467 0.014395107 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -457.333191459468 -457.333993261979 -0.000801802511 -457.333992060155 0.000001201824 -457.333994107004 -0.000002046848 -457.333995607967 -0.000001500964 -457.334118505828 -0.000122897860 -457.334118534780 -0.000000028953 -457.334118564377 -0.000000029596 -457.334118597977 -0.000000033600 -457.334118604510 -0.000000006533 -457.334118604606 -0.000000000096 -457.334118604644 -0.000000000037 -457.334118604656 -0.000000000013 -457.334118605 13 4.553290743436e+02 -1.949951635854e+03 5.972650567200e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14785593. IVT= 51016 IEndB= 51016 NGot= 402653184 MDV= 388802538 LenX= 388802538 LenY= 388791693 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= 5253 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 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 -18.836296 -18.794954 -18.794582 -10.057539 -10.057338 -9.958383 -9.958138 -9.939860 -9.938674 -1.044883 -1.002543 -0.960920 -0.821914 -0.673229 -0.670303 -0.598859 -0.546047 -0.530891 -0.492884 -0.436874 -0.433581 -0.419961 -0.413830 -0.398198 -0.379722 -0.370067 -0.340812 -0.334941 -0.325294 -0.311530 -0.294009 -0.264875 -0.244617 -0.092008 -0.072729 0.024042 0.035534 0.052801 0.080455 0.091986 0.099513 0.116121 0.150219 0.158401 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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 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 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 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 1.13254 0.85909 0.96728 0.89194 0.99448 1.19051 1.19509 0.15046 0.38279 0.44700 1.13257 0.85908 0.98528 0.84467 1.11858 1.20111 1.04702 0.26109 0.35736 0.35103 1.13257 0.85908 0.98559 0.84425 1.07978 1.24178 1.04494 0.21868 0.39201 0.35754 1.17430 0.81411 0.73068 0.58667 0.87150 0.85133 0.91241 0.07054 0.02733 0.20489 1.17430 0.81411 0.73001 0.60036 0.86610 0.86052 0.90948 0.05386 0.10212 0.16911 1.17433 0.81426 0.72953 0.63461 0.87341 0.86399 0.90210 0.11090 0.14134 0.20524 1.17434 0.81427 0.73002 0.63581 0.85736 0.88535 0.89325 0.10249 0.21886 0.14279 1.17470 0.81392 0.80880 0.28322 0.80703 0.86313 0.74975 0.04041 0.13273 0.15030 1.17470 0.81390 0.80935 0.26880 0.83647 0.84577 0.73810 0.02761 0.14184 0.15433 0.51092 0.19741 0.51081 0.19280 0.51274 0.22618 0.51291 0.25270 0.51406 0.23424 0.51187 0.23536 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C H H H H H H -0.211184 -0.157799 -0.156218 -0.243754 -0.279969 -0.449700 -0.454544 0.176021 0.189129 0.291673 0.296395 0.261078 0.234396 0.251699 0.252776 0.00000 2.74769627e-01 2.14147386e+00 6.90676249e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6984 5.4431 1.7555 5.7617 -63.9067 -53.5756 -47.8241 0.7365 0.7687 -1.6244 -8.8046 1.5266 7.2780 0.7365 0.7687 -1.6244 8.0235 -0.1308 1.9251 -2.5199 14.4299 3.9831 -0.1543 -3.8048 4.9693 -1.1768 -714.6809 -546.0239 -113.8327 -2.6132 13.2323 -2.9093 -0.9428 9.5770 0.3708 -207.7222 -112.2647 -112.2447 -3.5902 5.0608 -2.1018 0 -457.3341186 5.466E-9 5.265E-5 -6.5459907,1.1349644,5.4110263,0.5475994,0.5715156,-1.2077387 C01 [X(C6H6O3)] 0.2747696 2.1414739 0.6906762 @ 0.000000110 -0.000015331 -0.000020743 -0.000084790 0.000044615 0.000006016 0.000080041 0.000054749 0.000015257 -0.000054392 0.000044797 -0.000097815 0.000076540 -0.000006501 -0.000003470 0.000068784 -0.000042939 0.000059062 -0.000030939 -0.000027209 0.000021967 0.000150002 -0.000054933 -0.000012118 -0.000203349 -0.000029514 0.000036458 -0.000007601 -0.000023396 0.000005917 0.000013746 -0.000001364 0.000009130 0.000001483 0.000012228 -0.000007571 0.000009901 0.000000788 -0.000019367 -0.000012078 0.000007581 -0.000004176 -0.000007459 0.000036430 0.000011453 120.0624 AuxInfo=1/0/N:6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:15OO1O1CCCCC3C3HHHHHH/rB:;;;s4;s4;s5s6;s1s2s4;s1s3s5;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000138261 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C6H6O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 120.0624 0 1 AuxInfo=1/0/N:6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:15OO1O1CCCCC3C3HHHHHH/rB:;;;s4;s4;s5s6;s1s2s4;s1s3s5;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23022.inp" -scrdir="/scratch/" chk=000138261-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000138261 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 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| 0.000235 0.000062 0.004732 0.001384 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.387213e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 440.0233572156 102 240 102 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:15OO1O1CCCCC3C3HHHHHH/rB:;;;s4;s4;s5s6;s1s2s4;s1s3s5;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 0.000000 2.339108 0.000000 2.340607 4.634470 0.000000 2.424740 2.498545 3.674078 0.000000 2.411824 3.658889 2.500864 1.557194 0.000000 3.424626 3.343594 4.417971 1.577870 2.225424 0.000000 3.309429 4.206607 3.418631 2.216519 1.586754 1.569522 0.000000 1.451145 1.232777 3.545764 1.523442 2.446177 2.606315 3.161257 0.000000 1.454205 3.547593 1.232502 2.461143 1.517810 3.316905 2.608376 2.386546 0.000000 3.203842 2.839732 4.435066 1.100187 2.304301 2.287341 3.101468 2.163096 3.271603 0.000000 3.270274 4.531779 2.820589 2.297453 1.098964 2.992297 2.276184 3.343363 2.175048 2.627399 0.000000 3.624417 3.151986 4.931279 2.282004 3.083095 1.100823 2.288139 2.740779 3.845918 3.016819 3.987628 0.000000 4.422087 4.106570 5.302635 2.234684 2.912174 1.101622 2.245128 3.482056 4.223429 2.485819 3.374659 1.790674 0.000000 4.326782 5.240639 4.033905 3.048299 2.267066 2.272223 1.100080 4.190841 3.419233 3.721211 2.490617 3.055695 2.483572 0.000000 3.287738 4.404646 3.276928 2.936982 2.266661 2.261835 1.102020 3.433350 2.681056 3.958890 3.072548 2.529589 3.092734 1.789084 0.000000 C6H6O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.0624 AuxInfo=1/0/N:6,7,4,5,8,9,2,3,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:5.3,6.3,7.1,8.1/rA:15OO1O1CCCCC3C3HHHHHH/rB:;;;s4;s4;s5s6;s1s2s4;s1s3s5;s4;s5;s6;s6;s7;s7;/rC:;;;;;;;;;;;;;;; 2.2576662 1.8655501 1.1366495 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= 2211 NPrTT= 11532 LenC2= 2153 LenP2D= 8222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 1.27D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 100 100 100 100 100 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -457.093069143943 -457.133387375489 -0.040318231546 -457.210341041686 -0.076953666197 -456.659514094394 0.550826947292 -457.293306228461 -0.633792134067 -457.306687164394 -0.013380935934 -457.320721100078 -0.014033935683 -457.334000921080 -0.013279821003 -457.334057552499 -0.000056631418 -457.334059049106 -0.000001496607 -457.334095687012 -0.000036637906 -457.334095477556 0.000000209457 -457.334095806668 -0.000000329112 -457.334095819184 -0.000000012516 -457.334095829121 -0.000000009938 -457.334095830546 -0.000000001425 -457.334095830585 -0.000000000039 -457.334095830594 -0.000000000009 -457.334095830585 0.000000000009 -457.334095831 19 4.553291474567e+02 -1.949951751977e+03 5.972651514738e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14785761. IVT= 51184 IEndB= 51184 NGot= 402653184 MDV= 388802370 LenX= 388802370 LenY= 388791525 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= 5253 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 402652928 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14779183. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.74D-15 2.08D-09 XBig12= 1.37D+02 8.25D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.74D-15 2.08D-09 XBig12= 8.21D+01 1.82D+00. 45 vectors produced by pass 2 Test12= 4.74D-15 2.08D-09 XBig12= 4.38D-01 9.09D-02. 45 vectors produced by pass 3 Test12= 4.74D-15 2.08D-09 XBig12= 4.66D-04 3.06D-03. 32 vectors produced by pass 4 Test12= 4.74D-15 2.08D-09 XBig12= 5.16D-08 4.80D-05. 5 vectors produced by pass 5 Test12= 4.74D-15 2.08D-09 XBig12= 2.88D-12 1.75D-07. 2 vectors produced by pass 6 Test12= 4.74D-15 2.08D-09 XBig12= 7.63D-16 3.36D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 219 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 66.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 83.186 -2.565 67.645 0.021 1.025 47.967 169.695 -12.069 110.549 -0.466 6.151 77.689 (Enter /mnt/data/applications/G09/g09/l716.exe) PT288.200S 2017-07-12T16:48:04.000+02:00 -18.83629 -18.79495 -18.79458 -10.05754 -10.05734 -9.95838 -9.95813 -9.93986 -9.93867 -1.04488 -1.00254 -0.96092 -0.82191 -0.67323 -0.67030 -0.59886 -0.54605 -0.53089 -0.49288 -0.43687 -0.43358 -0.41996 -0.41383 -0.39820 -0.37972 -0.37007 -0.34081 -0.33494 -0.32529 -0.31153 -0.29401 -0.26487 -0.24461 -0.09201 -0.07273 0.02404 0.03553 0.05282 0.08045 0.09199 0.09953 0.11612 0.15023 0.15840 0.17226 0.18529 0.19359 0.20639 0.21869 0.22860 0.24522 0.24999 0.26087 0.30173 0.30848 0.31883 0.32961 0.34036 0.34356 0.35293 0.37575 0.39464 0.40851 0.44972 0.45467 0.47612 0.49226 0.51128 0.53965 0.55865 0.64956 0.67650 0.70775 0.74844 0.78048 0.78331 0.81264 0.85724 0.87161 0.92282 0.95804 0.97127 0.98589 1.03161 1.06607 1.10426 1.16034 1.18516 1.27280 1.42942 1.59651 1.65744 1.66073 22.30350 22.41849 22.51438 22.54789 22.57676 22.64660 41.46259 41.49782 41.50479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O C C C C C C H H H H H H -0.211193 -0.157810 -0.156207 -0.243774 -0.279825 -0.449580 -0.454681 0.176038 0.189095 0.291670 0.296334 0.261065 0.234352 0.251718 0.252796 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O O C C C C C C -0.211193 -0.157810 -0.156207 0.047895 0.016510 0.045837 0.049834 0.176038 0.189095 0.00000 4.92531647e-01 2.10787392e+00 6.73067726e-01 8.31857052e+01 -2.56538619e+00 6.76449874e+01 2.09065367e-02 1.02475968e+00 4.79669852e+01 -13.6768 -11.2804 -0.0008 0.0007 0.0008 13.2850 56.1409 128.2807 210.1634 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 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 56.0181 128.2798 210.1596 222.5061 362.5841 471.1881 568.3556 577.2277 660.1004 673.3258 716.3693 779.5761 784.1461 820.2959 841.9106 910.1673 968.7782 974.9629 984.7625 1070.1056 1080.6373 1140.0661 1176.9523 1186.5090 1196.1396 1238.4383 1246.4167 1253.7313 1279.6578 1464.3323 1475.6571 1700.8901 1767.1480 3040.8109 3047.1056 3078.3861 3097.1108 3108.3871 3128.1572 2.6283 15.8463 2.7385 4.3717 11.1114 5.6971 11.5734 5.6477 6.1386 7.0366 1.8943 4.4945 1.9544 4.6639 2.6209 1.7533 3.3261 2.2288 2.9545 1.8143 2.0141 3.9584 1.4591 1.4216 1.2970 1.4316 1.4048 1.4962 1.5600 1.0798 1.0992 12.7798 12.6605 1.0578 1.0635 1.0878 1.0923 1.1056 1.1066 0.0049 0.1536 0.0713 0.1275 0.8607 0.7452 2.2027 1.1087 1.5759 1.8796 0.5727 1.6093 0.7081 1.8490 1.0946 0.8558 1.8392 1.2483 1.6881 1.2241 1.3858 3.0313 1.1909 1.1792 1.0934 1.2937 1.2858 1.3856 1.5051 1.3642 1.4103 21.7835 23.2942 5.7626 5.8177 6.0738 6.1730 6.2940 6.3799 0.0696 2.0991 0.8049 4.9117 8.2967 3.5108 4.7320 47.9627 3.3365 4.9788 7.5251 53.1612 19.1948 115.4985 188.5178 9.2320 19.3917 9.4820 13.9110 61.0907 58.1735 63.4122 16.8133 1.6371 7.6583 3.4854 0.4228 10.2567 3.6151 12.6018 6.2997 509.6510 104.0677 22.1642 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