Gaussian 09 GINC-KIMIK2070 CBGUSER 000201640 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 164.11649999999997 0 1 AuxInfo=1/0/N:9,11,10,6,8,12,5,13,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s6;s7s9;s8;s1s11;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5438.inp" -scrdir="/scratch/" chk=000201640.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000201640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 4 12 13 4 5 6 8 7 14 9 15 10 13 11 16 10 17 18 12 19 20 21 1.4129 1.3976 1.2124 1.4527 1.4052 1.4074 1.3759 1.4006 1.0947 1.3968 1.0929 1.4028 1.4915 1.4409 1.0733 1.3972 1.0898 1.0899 1.3696 1.0733 1.0668 1.1023 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 5 1 1 3 3 3 7 3 3 9 5 5 10 4 4 11 6 6 10 7 7 9 8 8 12 1 1 11 2 2 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 5 6 6 3 8 8 7 14 14 9 15 15 10 13 13 11 16 16 10 17 17 9 18 18 12 19 19 11 20 20 7 21 21 105.7705 119.86 120.6589 119.4811 115.131 109.7196 135.1494 119.9754 120.9561 119.0685 120.2519 119.3981 120.35 120.2572 119.5026 120.2402 107.0374 127.8801 125.0825 120.2419 119.7638 119.9943 119.7926 120.3448 119.8626 106.8573 125.0708 128.072 110.6153 112.9834 136.4014 122.6433 121.5315 115.8252 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 4 4 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 14 14 3 3 15 15 5 5 13 13 5 5 10 10 4 4 16 16 6 6 17 17 8 8 19 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 4 4 12 12 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 12 3 8 11 20 1 8 1 8 7 14 7 14 9 15 9 15 11 16 11 16 10 13 10 13 10 17 10 17 9 18 9 18 2 21 2 21 12 19 12 19 7 18 7 18 1 20 1 20 179.9977 -0.0001 0.0002 179.9996 179.9608 -0.0422 -0.0387 179.9583 179.9982 -0.0059 -0.0023 179.9936 179.9997 0.0029 0.0001 -179.9967 0.0 179.9959 -179.9971 -0.0013 0.0022 -179.9974 -179.9938 0.0066 0.0022 -179.9972 179.999 -0.0004 0.0001 179.9946 179.9997 -0.0059 -0.028 179.9676 179.9725 -0.0319 0.0001 -179.9953 -179.9959 0.0087 -0.0023 -179.9968 179.9971 0.0026 -0.0002 -179.9994 179.995 -0.0042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 126 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4149 LenP2D= 14636. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 6.99D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00878 0.01391 0.01701 0.01756 0.01793 0.01819 0.01933 0.02016 0.02045 0.02063 0.02064 0.02083 0.02091 0.02108 0.02129 0.02164 0.02329 0.07188 0.11347 0.15739 0.16000 0.16000 0.16000 0.16001 0.16012 0.16263 0.21444 0.22026 0.22575 0.23255 0.23757 0.24139 0.24817 0.25009 0.30354 0.31221 0.32445 0.34288 0.34487 0.34818 0.34845 0.36438 0.36831 0.37383 0.37972 0.39244 0.41309 0.41567 0.41841 0.43638 0.44865 0.45460 0.45993 0.46741 0.47642 0.51209 0.78150 RFO step: Lambda=-1.41047941D-07. 1 2 0.00020086 0.00000004 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.68006 2.65404 2.38185 2.76147 2.67765 2.69801 2.63220 2.67566 2.07045 2.66413 2.06795 2.68393 2.80662 2.72826 2.05628 2.66728 2.06925 2.07305 2.61728 2.05595 2.05261 2.11678 1.86620 2.10396 2.10766 2.07156 2.04500 1.89635 2.34183 2.10287 2.12250 2.05782 2.10814 2.07491 2.10013 2.09956 2.10136 2.08226 1.87827 2.20219 2.20273 2.09841 2.08712 2.09766 2.08583 2.09109 2.10627 1.86578 2.21331 2.20409 1.91818 2.01884 2.34616 2.17883 2.10417 2.00018 3.14157 -0.00001 0.00001 3.14159 3.14133 -0.00029 -0.00027 3.14130 3.14157 -0.00004 -0.00002 3.14156 -3.14158 0.00001 0.00001 -3.14158 -0.00001 3.14156 -3.14158 -0.00001 0.00002 -3.14159 -3.14156 0.00002 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14156 3.14158 0.00002 0.00001 -3.14159 -3.14155 0.00003 -0.00001 3.14159 3.14159 0.00000 -0.00002 -3.14159 3.14159 0.00002 -0.00001 -0.00010 -0.00019 0.00004 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00005 0.00001 -0.00002 0.00005 0.00003 0.00002 0.00001 0.00000 0.00002 0.00007 0.00001 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00006 0.00006 -0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 -0.00003 -0.00007 0.00005 0.00002 0.00000 0.00002 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00013 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00004 -0.00007 -0.00002 0.00001 0.00001 -0.00005 0.00005 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00007 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00000 -0.00003 -0.00005 0.00000 0.00005 0.00008 -0.00009 0.00001 0.00002 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -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 -0.00004 -0.00025 -0.00021 0.00007 -0.00003 -0.00003 0.00001 0.00005 0.00005 0.00009 0.00002 -0.00007 0.00008 0.00010 0.00004 0.00000 -0.00001 0.00006 0.00011 -0.00001 0.00007 -0.00006 0.00017 -0.00003 0.00000 0.00002 0.00004 -0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00006 0.00002 0.00004 0.00001 -0.00023 0.00022 -0.00009 -0.00021 0.00030 0.00004 0.00004 -0.00009 -0.00003 0.00007 -0.00004 0.00005 0.00020 -0.00025 -0.00011 0.00012 -0.00002 -0.00029 0.00043 -0.00014 0.00002 0.00002 -0.00005 -0.00002 0.00006 0.00006 0.00006 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 -0.00001 -0.00005 -0.00027 -0.00028 0.00011 -0.00001 -0.00003 0.00003 0.00006 0.00005 0.00011 0.00001 -0.00006 0.00021 0.00009 0.00004 0.00001 -0.00001 0.00006 0.00012 -0.00001 0.00006 -0.00010 0.00011 -0.00005 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00003 -0.00007 0.00003 0.00004 -0.00002 -0.00027 0.00030 -0.00010 -0.00019 0.00029 0.00003 0.00005 -0.00009 0.00000 0.00006 -0.00007 0.00000 0.00020 -0.00021 -0.00003 0.00003 0.00000 -0.00027 0.00043 -0.00016 0.00002 0.00002 -0.00004 -0.00002 0.00006 0.00006 0.00006 0.00006 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 0.00001 0.00002 -0.00001 2.68000 2.65377 2.38157 2.76159 2.67764 2.69798 2.63224 2.67572 2.07050 2.66424 2.06796 2.68388 2.80683 2.72836 2.05632 2.66730 2.06924 2.07311 2.61740 2.05594 2.05267 2.11667 1.86630 2.10391 2.10768 2.07159 2.04499 1.89637 2.34183 2.10289 2.12245 2.05785 2.10807 2.07493 2.10018 2.09954 2.10109 2.08256 1.87817 2.20199 2.20302 2.09845 2.08717 2.09757 2.08583 2.09116 2.10620 1.86578 2.21352 2.20389 1.91815 2.01887 2.34616 2.17856 2.10460 2.00002 -3.14159 0.00002 -0.00003 3.14157 3.14139 -0.00022 -0.00021 3.14137 3.14158 -0.00003 -0.00001 3.14157 -3.14158 0.00001 0.00001 -3.14159 0.00000 3.14156 -3.14157 -0.00001 0.00001 -3.14159 -3.14157 0.00002 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00001 -3.14157 3.14158 0.00001 -0.00002 3.14159 -3.14158 0.00002 -0.00001 3.14159 3.14159 0.00000 0.00003 -3.14158 -3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000191 0.000029 0.001372 0.000201 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.223675e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 11 12 13 4 12 13 4 5 6 8 7 14 9 15 10 13 11 16 10 17 18 12 19 20 21 1.4182 1.4045 1.2604 1.4613 1.417 1.4277 1.3929 1.4159 1.0956 1.4098 1.0943 1.4203 1.4852 1.4437 1.0881 1.4115 1.095 1.097 1.385 1.088 1.0862 1.1201 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 4 4 4 5 1 1 3 3 3 7 3 3 9 5 5 10 4 4 11 6 6 10 7 7 9 8 8 12 1 1 11 2 2 7 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 12 5 6 6 3 8 8 7 14 14 9 15 15 10 13 13 11 16 16 10 17 17 9 18 18 12 19 19 11 20 20 7 21 21 106.9252 120.5483 120.7601 118.6916 117.17 108.653 134.177 120.4855 121.6102 117.9043 120.7877 118.8836 120.3287 120.2961 120.3989 119.305 107.6169 126.176 126.2071 120.2301 119.583 120.1869 119.509 119.8107 120.6803 106.9012 126.8135 126.2853 109.9037 115.6711 134.4252 124.838 120.5602 114.6017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 12 12 4 4 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 14 14 3 3 15 15 5 5 13 13 5 5 10 10 4 4 16 16 6 6 17 17 8 8 19 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 4 4 12 12 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 11 11 11 11 10 10 10 10 12 12 12 3 8 11 20 1 8 1 8 7 14 7 14 9 15 9 15 11 16 11 16 10 13 10 13 10 17 10 17 9 18 9 18 2 21 2 21 12 19 12 19 7 18 7 18 1 20 1 -180.0012 -0.0003 0.0008 179.9998 179.9848 -0.0164 -0.0154 179.9834 179.9988 -0.0021 -0.001 179.9981 -179.9994 0.0007 0.0004 -179.9995 -0.0003 179.9983 -179.9991 -0.0006 0.0009 -179.9997 -179.9983 0.0012 0.0003 -179.9999 -179.9998 0.0 -0.0002 179.9998 -179.9996 0.0003 -0.0002 -179.9983 179.9993 0.0011 0.0008 180.0 -179.9978 0.0015 -0.0004 179.9996 179.9998 -0.0001 -0.001 -179.9997 -180.0003 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:9,11,10,6,8,12,5,13,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s6;s7s9;s8;s1s11;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.508235 0.000000 2.418726 4.245550 0.000000 1.412913 5.168351 1.452747 0.000000 3.716846 2.842125 1.405204 2.473426 0.000000 2.771333 5.045177 1.407440 2.485278 2.429428 0.000000 4.847773 2.375956 2.429609 3.757088 1.400614 2.797667 0.000000 2.280613 5.374396 2.614873 1.375867 3.137635 3.827975 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-0.06784 -0.01683 0.05120 0.02938 -0.02803 -0.04785 -0.11701 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85926 0.95731 0.89417 1.00506 1.19970 1.21892 0.17268 0.35352 0.45580 1.13247 0.85920 0.97647 0.84336 1.35096 1.10382 0.93912 0.43842 0.19121 0.33952 1.17430 0.81384 0.75846 0.41346 0.91344 0.93643 0.78424 -0.13024 -0.24915 0.21708 1.17439 0.81384 0.77110 0.35879 0.84766 0.84079 0.86628 -0.11389 -0.01809 0.22103 1.17432 0.81387 0.74861 0.60327 0.92198 0.96057 0.74632 0.12371 0.20538 0.21100 1.17436 0.81399 0.75459 0.55085 0.95157 0.92827 0.74263 0.12375 0.10555 0.22472 1.17434 0.81391 0.75753 0.40959 0.91866 0.92435 0.78092 -0.17112 -0.21339 0.22888 1.17428 0.81416 0.74801 0.52959 0.90147 0.94619 0.80860 0.04948 0.15509 0.25408 1.17437 0.81411 0.75486 0.51851 0.92222 0.94878 0.75430 -0.05673 0.14598 0.23912 1.17437 0.81402 0.75396 0.54787 0.94744 0.92723 0.74798 0.18755 0.05579 0.24151 1.17434 0.81420 0.75486 0.48143 0.91449 0.92601 0.80336 0.07970 0.06527 0.26094 1.17444 0.81413 0.77599 0.44519 0.79802 0.91114 0.84799 0.08250 0.09399 0.23634 1.17456 0.81386 0.79635 0.48022 0.97365 0.88183 0.66533 0.17382 0.09727 0.16399 0.51124 0.21991 0.51323 0.21474 0.51699 0.21859 0.51799 0.24599 0.51708 0.24140 0.51630 0.21971 0.51940 0.21167 0.52015 0.30608 1.5589 -2.2538 -0.0015 2.7404 -63.6731 -73.7584 -78.8536 12.3541 0.0041 -0.0057 8.4220 -1.6634 -6.7585 12.3541 0.0041 -0.0057 33.4593 -24.6759 -0.0360 29.7186 -30.7891 -0.0124 -5.4883 2.7493 -0.0263 0.0010 -2376.1595 -811.5956 -83.6713 98.2173 0.0933 95.4542 -0.0119 -0.0240 0.0329 -634.5984 -505.5848 -165.8675 -0.0559 -0.0067 -21.3760 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:9,11,10,6,8,12,5,13,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s6;s7s9;s8;s1s11;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.637658 0.000000 2.457539 4.342755 0.000000 1.418225 5.281964 1.461309 0.000000 3.763536 2.927658 1.416951 2.499601 0.000000 2.839332 5.137063 1.427724 2.511557 2.447167 0.000000 4.916575 2.435826 2.459299 3.798229 1.415900 2.820893 0.000000 2.283677 5.475566 2.629170 1.392903 3.159936 3.867020 4.573359 0.000000 4.249054 4.876640 2.467078 3.804774 2.829792 1.409800 2.446276 5.085324 0.000000 5.116046 3.684966 2.851237 4.312542 2.459858 2.446115 1.420277 5.378394 1.411466 0.000000 2.283678 6.918360 3.740100 2.289498 4.527312 4.725629 5.922995 1.443735 6.072769 6.584535 0.000000 1.404458 7.479260 3.634693 2.267952 4.766211 4.226652 6.053080 2.272722 5.635110 6.421119 1.385007 0.000000 6.254753 1.260423 3.819826 5.016973 2.517695 4.306043 1.485199 5.528387 3.800999 2.507573 6.951750 7.282217 0.000000 4.156747 2.599204 2.198993 2.753243 1.095635 3.455563 2.158055 2.896296 3.924806 3.436980 4.339256 4.892109 2.698379 0.000000 2.460323 6.212181 2.178364 2.720013 3.434626 1.094313 3.915180 4.105772 2.177871 3.439220 4.646244 3.846951 5.400347 4.360347 0.000000 3.336428 4.872622 3.058259 2.216647 3.089474 4.445244 4.467911 1.088138 5.491282 5.508689 2.263713 3.324146 5.156396 2.460938 4.887880 0.000000 4.876294 5.832749 3.454814 4.680186 3.924753 2.170434 3.442056 6.019968 1.094998 2.178425 6.886453 6.280690 4.683644 5.019803 2.502979 6.510017 0.000000 6.187082 3.974407 3.948205 5.409514 3.451067 3.443845 2.183976 6.457973 2.185359 1.097010 7.679718 7.507662 2.714377 4.333446 4.351259 6.535023 2.521804 0.000000 3.333810 7.594477 4.770661 3.342182 5.429392 5.806825 6.842461 2.269456 7.142066 7.594815 1.087962 2.210297 7.764045 5.086334 5.728902 2.738433 7.970780 8.684993 0.000000 2.115194 8.530517 4.540905 3.269596 5.761099 4.903612 6.993916 3.351497 6.303223 7.228986 2.281258 1.086195 8.277535 5.954718 4.314367 4.385996 6.814373 8.294854 2.791020 0.000000 7.117223 2.068601 4.659687 5.962239 3.483464 4.873980 2.201302 6.582787 4.064386 2.655824 7.989189 8.228050 1.120150 3.799859 5.949280 6.260787 4.752533 2.385467 8.835141 9.187299 0.000000 1.6594854 0.4694964 0.3659601 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4465 NPrTT= 23302 LenC2= 4139 LenP2D= 14563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.67D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -573.465298331842 -573.457465894668 0.007832437174 -573.594915509992 -0.137449615324 -573.598944280373 -0.004028770381 -573.641058257743 -0.042113977370 -573.643153802287 -0.002095544544 -573.643394978565 -0.000241176279 -573.643422992370 -0.000028013804 -573.643428295231 -0.000005302861 -573.643420374850 0.000007920381 -573.643420343658 0.000000031192 -573.643420480757 -0.000000137099 -573.643420507876 -0.000000027119 -573.643420515081 -0.000000007205 -573.643420515571 -0.000000000490 -573.643420515582 -0.000000000010 -573.643420515584 -0.000000000002 -573.643420516 17 5.714921426036e+02 -2.725910240905e+03 8.865878663840e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.13302511e-01 -8.86708215e-01 -6.02980172e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000269304 0.004562900 -0.000006683 0.004180934 0.072075163 0.000026528 0.006217316 0.010633126 -0.000000634 -0.010089639 -0.013148809 0.000004280 0.003640443 0.007025311 0.000002095 0.005451872 -0.010854651 0.000003972 -0.010367238 0.006156265 -0.000004551 0.008791337 0.001487623 0.000002264 -0.000596434 -0.010066269 0.000001548 -0.009096008 -0.005008976 0.000000314 -0.005173285 0.006632784 -0.000001011 0.000776592 -0.008946130 0.000006464 0.005832199 -0.058931338 -0.000021475 -0.001492266 0.000564549 -0.000001549 0.000559933 -0.000009313 -0.000002025 -0.006646691 0.008152592 -0.000006452 -0.000378843 -0.003603389 -0.000000482 -0.005114172 -0.000493187 -0.000003788 0.009190086 0.005767909 -0.000004766 0.014802914 -0.004877537 0.000007022 -0.010219745 -0.007118625 -0.000001071 0.072075163 0.012990387 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -573.650098813065 -573.650285800189 -0.000186987124 -573.650277371406 0.000008428784 -573.650289258144 -0.000011886738 -573.650289265936 -0.000000007792 -573.650288886478 0.000000379459 -573.650289426324 -0.000000539846 -573.650289428684 -0.000000002360 -573.650289449284 -0.000000020601 -573.650289450508 -0.000000001223 -573.650289450538 -0.000000000030 -573.650289450543 -0.000000000005 -573.650289451 12 5.708796476152e+02 -2.709789186901e+03 8.788760514870e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.838254 -18.765672 -9.988451 -9.972267 -9.965064 -9.943249 -9.930350 -9.928943 -9.926381 -9.925753 -9.925608 -9.920691 -9.919129 -1.025858 -0.954969 -0.802617 -0.742912 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1.156933 1.189790 1.231131 1.289946 1.310024 1.374108 1.462484 1.663277 1.737999 22.248101 22.425912 22.466054 22.497957 22.557194 22.569285 22.623671 22.681333 22.694586 22.720680 22.769068 41.504248 41.524871 29.115812 29.117482 15.955518 15.954745 15.956656 15.953949 15.953480 15.954877 15.954496 15.955552 15.953281 15.955519 15.954551 2.487494 2.668518 1.525025 1.796613 1.654262 1.657591 1.763151 1.587065 1.549985 1.620806 1.520869 1.579213 1.259137 1.215338 1.464033 1.537070 1.473516 1.263109 1.529372 1.438641 1.715818 1.255175 1.765077 1.808382 1.414326 1.790874 1.691222 1.321577 1.461383 1.337304 2.259266 1.292691 1.750318 1.560790 1.643009 1.699387 1.631924 2.006747 1.344093 1.344248 1.746396 1.408947 1.517734 1.087412 1.148674 1.726365 1.382535 1.199576 1.136168 1.326091 1.379308 1.271383 1.464917 1.715052 1.329872 1.271929 1.456124 1.259488 1.305965 2.133656 1.315714 1.442484 2.122861 1.723116 1.408210 1.663795 1.765365 1.364781 1.433077 2.136250 1.462650 1.920154 1.482344 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13239 0.85927 0.95646 0.89463 0.99761 1.20383 1.21799 0.17292 0.35907 0.45588 1.13257 0.85913 0.97965 0.86524 1.35095 1.06718 0.93686 0.45576 0.20969 0.35105 1.17434 0.81387 0.75658 0.43735 0.90541 0.92844 0.78106 -0.13493 -0.24766 0.21982 1.17441 0.81388 0.76915 0.37614 0.84028 0.83535 0.86555 -0.11355 -0.01103 0.22410 1.17435 0.81388 0.74889 0.61319 0.91350 0.95795 0.74185 0.11945 0.20080 0.21275 1.17440 0.81402 0.75497 0.56368 0.94569 0.92093 0.73697 0.12351 0.10228 0.22869 1.17437 0.81394 0.75743 0.41462 0.91379 0.91676 0.77950 -0.17251 -0.21350 0.23033 1.17432 0.81418 0.74793 0.53967 0.89815 0.93613 0.80308 0.04891 0.15035 0.25619 1.17440 0.81413 0.75479 0.52873 0.91388 0.94422 0.75137 -0.05104 0.14089 0.24160 1.17441 0.81404 0.75422 0.56261 0.94245 0.91771 0.74156 0.17901 0.05589 0.24404 1.17437 0.81421 0.75438 0.49205 0.91022 0.91839 0.79872 0.07396 0.06346 0.26259 1.17447 0.81416 0.77431 0.45937 0.79623 0.89690 0.84425 0.08089 0.08652 0.23996 1.17463 0.81390 0.79372 0.50161 0.96209 0.86793 0.65491 0.17455 0.08830 0.17933 0.51048 0.22151 0.51251 0.21873 0.51105 0.23295 0.51514 0.25048 0.51346 0.24834 0.51008 0.23331 0.51001 0.22750 0.51210 0.32101 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C H H H H H H H H -0.250058 -0.208069 0.365730 0.225724 -0.496617 -0.365121 0.385269 -0.368900 -0.212971 -0.385944 -0.262345 -0.167057 -0.210969 0.268011 0.268751 0.255996 0.234376 0.238202 0.256613 0.262490 0.166889 0.00000 7.47099128e-01 -1.00883605e+00 -1.06560136e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8989 -2.5642 0.0000 3.1908 -64.1793 -74.4242 -79.3686 13.6860 -0.0003 -0.0014 8.4781 -1.7669 -6.7112 13.6860 -0.0003 -0.0014 45.4225 -28.0789 -0.0253 31.6776 -35.9004 0.0012 -5.1061 2.4435 -0.0081 -0.0065 -2434.1186 -831.1926 -84.7589 125.0863 -0.0215 105.8667 0.0358 -0.0566 0.0525 -662.8408 -522.3360 -169.6644 0.0038 -0.0375 -20.6761 0 -573.6502895 9.894E-9 5.645E-5 6.3032557,-1.3136222,-4.9896335,10.1752296,-0.0002331,-0.0010151 C01 [X(C11H8O2)] 0.7470991 -1.008836 -0.0000107 @ 0.000078745 0.000081071 -0.000002162 0.000037313 -0.000193116 -0.000001161 -0.000042776 -0.000020379 0.000000332 0.000029419 -0.000023223 -0.000000083 0.000017421 0.000017572 -0.000000699 0.000055406 0.000015777 0.000000658 -0.000024183 -0.000104078 -0.000000718 0.000019100 0.000036272 0.000001262 -0.000031465 -0.000014650 0.000000224 0.000026805 0.000036139 -0.000000298 -0.000020616 0.000059128 -0.000001455 -0.000088032 -0.000120343 0.000002020 -0.000088886 0.000289845 0.000003462 0.000008617 0.000017365 -0.000000230 0.000004591 -0.000003145 -0.000000084 -0.000040101 0.000002663 0.000000287 -0.000011517 0.000003494 -0.000000046 -0.000021639 -0.000014093 0.000000021 0.000027384 -0.000018561 -0.000000184 0.000030093 -0.000016314 0.000000101 0.000034321 -0.000031426 -0.000001248 164.11649999999997 AuxInfo=1/0/N:9,11,10,6,8,12,5,13,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s6;s7s9;s8;s1s11;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000201640 EM64L-G09RevD.01 3-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C11H8O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 164.11649999999997 0 1 AuxInfo=1/0/N:9,11,10,6,8,12,5,13,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s6;s7s9;s8;s1s11;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5869.inp" -scrdir="/scratch/" chk=000201640-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 000201640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 12 12 12 12 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 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 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 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| 0.000290 0.000059 0.001224 0.000393 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.027066e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 686.3832115553 146 344 146 45 45 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:9,11,10,6,8,12,5,13,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s6;s7s9;s8;s1s11;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 6.637658 0.000000 2.457539 4.342755 0.000000 1.418225 5.281965 1.461310 0.000000 3.763535 2.927658 1.416950 2.499601 0.000000 2.839331 5.137063 1.427723 2.511557 2.447166 0.000000 4.916574 2.435826 2.459299 3.798229 1.415900 2.820892 0.000000 2.283677 5.475566 2.629170 1.392902 3.159936 3.867019 4.573359 0.000000 4.249054 4.876640 2.467078 3.804775 2.829793 1.409800 2.446276 5.085324 0.000000 5.116045 3.684966 2.851237 4.312543 2.459858 2.446115 1.420277 5.378394 1.411466 0.000000 2.283678 6.918361 3.740100 2.289498 4.527313 4.725629 5.922995 1.443736 6.072769 6.584536 0.000000 1.404458 7.479261 3.634693 2.267951 4.766210 4.226652 6.053080 2.272721 5.635110 6.421118 1.385007 0.000000 6.254753 1.260422 3.819826 5.016974 2.517696 4.306043 1.485199 5.528387 3.800999 2.507573 6.951750 7.282217 0.000000 4.156746 2.599205 2.198993 2.753243 1.095635 3.455562 2.158056 2.896296 3.924806 3.436980 4.339256 4.892108 2.698379 0.000000 2.460323 6.212181 2.178364 2.720014 3.434626 1.094314 3.915180 4.105773 2.177871 3.439220 4.646245 3.846952 5.400347 4.360348 0.000000 3.336428 4.872622 3.058259 2.216647 3.089474 4.445244 4.467910 1.088139 5.491283 5.508689 2.263713 3.324146 5.156396 2.460938 4.887880 0.000000 4.876294 5.832749 3.454814 4.680187 3.924753 2.170434 3.442055 6.019968 1.094998 2.178424 6.886453 6.280690 4.683644 5.019803 2.502979 6.510017 0.000000 6.187082 3.974407 3.948205 5.409515 3.451068 3.443845 2.183976 6.457973 2.185359 1.097010 7.679719 7.507662 2.714378 4.333446 4.351259 6.535024 2.521804 0.000000 3.333810 7.594478 4.770661 3.342181 5.429392 5.806825 6.842461 2.269456 7.142067 7.594815 1.087961 2.210298 7.764045 5.086334 5.728903 2.738434 7.970780 8.684993 0.000000 2.115194 8.530517 4.540905 3.269596 5.761099 4.903612 6.993915 3.351497 6.303223 7.228986 2.281258 1.086195 8.277535 5.954718 4.314367 4.385996 6.814373 8.294854 2.791020 0.000000 7.117223 2.068600 4.659688 5.962240 3.483465 4.873980 2.201302 6.582788 4.064387 2.655825 7.989190 8.228050 1.120150 3.799860 5.949280 6.260787 4.752534 2.385468 8.835142 9.187299 0.000000 C11H8O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 164.11649999999997 AuxInfo=1/0/N:9,11,10,6,8,12,5,13,7,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.1/rA:21OO1C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;s1s3;s3;s3;s5;s4;s6;s7s9;s8;s1s11;s2s7;s5;s6;s8;s9;s10;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.6594855 0.4694964 0.3659601 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= 4465 NPrTT= 23302 LenC2= 4139 LenP2D= 14563. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 7.67D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 144 144 144 144 144 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -573.478891596354 -573.530235750265 -0.051344153912 -573.582464039539 -0.052228289273 -573.284572856989 0.297891182550 -573.626997774464 -0.342424917475 -573.649149302710 -0.022151528246 -573.650170502931 -0.001021200222 -573.650261850736 -0.000091347804 -573.650268853541 -0.000007002805 -573.650271085367 -0.000002231826 -573.650287461608 -0.000016376240 -573.650287519121 -0.000000057514 -573.650287508366 0.000000010756 -573.650287566968 -0.000000058603 -573.650287570341 -0.000000003373 -573.650287570441 -0.000000000100 -573.650287570453 -0.000000000012 -573.650287570459 -0.000000000006 -573.650287570 18 5.708796681342e+02 -2.709789254714e+03 8.788760874541e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.89D-15 1.52D-09 XBig12= 5.72D+02 1.89D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.89D-15 1.52D-09 XBig12= 1.17D+02 1.91D+00. 63 vectors produced by pass 2 Test12= 6.89D-15 1.52D-09 XBig12= 7.14D-01 1.46D-01. 63 vectors produced by pass 3 Test12= 6.89D-15 1.52D-09 XBig12= 6.33D-04 3.03D-03. 53 vectors produced by pass 4 Test12= 6.89D-15 1.52D-09 XBig12= 8.17D-08 4.62D-05. 10 vectors produced by pass 5 Test12= 6.89D-15 1.52D-09 XBig12= 9.67D-12 5.13D-07. 2 vectors produced by pass 6 Test12= 6.89D-15 1.52D-09 XBig12= 1.44D-15 3.55D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 317 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 205.471 -7.325 140.516 -0.007 -0.013 48.247 385.563 -7.022 338.034 -0.016 -0.039 70.292 (Enter /mnt/data/applications/G09/g09/l716.exe) PT699S Fri Nov 3 18:10:16 2017 -18.83826 -18.76567 -9.98845 -9.97227 -9.96506 -9.94325 -9.93035 -9.92894 -9.92638 -9.92575 -9.92561 -9.92069 -9.91913 -1.02586 -0.95497 -0.80262 -0.74291 -0.73127 -0.70278 -0.67016 -0.60149 -0.58033 -0.55301 -0.53105 -0.50510 -0.49169 -0.46057 -0.43544 -0.42569 -0.40598 -0.39878 -0.39490 -0.38242 -0.36954 -0.36722 -0.36545 -0.33919 -0.33073 -0.33004 -0.31653 -0.27112 -0.25886 -0.24485 -0.21003 -0.20160 -0.10665 -0.08039 -0.03011 -0.00567 0.02857 0.06334 0.08596 0.10307 0.10359 0.10743 0.11615 0.11873 0.12210 0.13872 0.15065 0.15925 0.18292 0.19170 0.20901 0.21343 0.22634 0.23600 0.24486 0.26519 0.27064 0.27152 0.28924 0.29943 0.30123 0.30282 0.31812 0.32524 0.32736 0.34231 0.35504 0.35743 0.36024 0.36700 0.37328 0.38878 0.39096 0.39110 0.41110 0.41269 0.43322 0.44290 0.44396 0.46946 0.47841 0.48154 0.49424 0.53323 0.56538 0.56655 0.58215 0.61372 0.61805 0.63965 0.66421 0.70433 0.71586 0.72711 0.74195 0.75072 0.76285 0.81084 0.83131 0.86310 0.88534 0.91944 0.93259 0.94955 0.96694 0.97950 1.03384 1.06509 1.08004 1.11881 1.12527 1.15693 1.18979 1.23113 1.28995 1.31002 1.37411 1.46248 1.66328 1.73800 22.24810 22.42591 22.46605 22.49796 22.55719 22.56929 22.62367 22.68133 22.69459 22.72068 22.76907 41.50425 41.52487 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C H H H H H H H H -0.250060 -0.208067 0.365763 0.225697 -0.496646 -0.365115 0.385283 -0.368893 -0.212977 -0.385948 -0.262344 -0.167046 -0.210970 0.268012 0.268751 0.255993 0.234377 0.238200 0.256613 0.262486 0.166889 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O C C C C C C C C C C C -0.250060 -0.208067 0.365763 0.225697 -0.228634 -0.096364 0.385283 -0.112900 0.021400 -0.147748 -0.005731 0.095441 -0.044081 0.00000 7.59574459e-01 9.99480475e-01 1.10116410e-05 2.05471457e+02 -7.32527241e+00 1.40515659e+02 -6.96110516e-03 -1.29920246e-02 4.82470471e+01 -8.9464 -0.0011 -0.0008 -0.0006 2.9181 6.3133 42.5793 101.2117 104.3584 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 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