Gaussian 09 GINC-KIMIK2033 CBGUSER 000165863 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 168.06059999999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7778.inp" -scrdir="/scratch/" chk=000165863.chk nprocshared=4 mem=7GB #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 000165863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1.4315 0.9727 1.4327 0.9724 1.435 0.9727 1.4235 0.9726 1.425 0.9725 1.2272 1.5386 1.5359 1.0963 1.5347 1.0978 1.525 1.0961 1.5149 1.0942 1.0938 1.0946 1.1033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 8 9 10 11 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 10 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 107.5112 107.4052 107.3648 108.1056 107.5143 109.6472 107.2748 106.9433 115.6001 108.3464 108.6988 107.9001 109.5765 105.6227 116.7468 107.8829 108.5446 107.9435 106.9938 107.5469 114.0231 110.8989 109.1593 107.8957 107.6704 107.1023 113.8956 111.2994 108.6961 108.8463 108.1446 107.2608 112.3686 111.1329 108.9145 124.264 120.3363 115.3902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 D57 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 8 8 16 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 21 6 21 6 21 59.9713 -66.292 177.239 -178.1975 53.7182 -63.0222 -178.8152 58.0629 -59.1026 -56.989 66.3515 -176.9045 -61.7894 60.556 177.8807 -69.0074 54.8464 177.3154 52.371 176.2248 -61.3062 174.6074 -61.5388 60.9302 -172.39 -53.6602 70.0378 64.9646 -176.3056 -52.6077 -57.0838 61.646 -174.6561 -54.7802 -174.2484 62.4508 -177.7723 62.7596 -60.5413 60.1033 -59.3649 177.3342 -62.1711 178.0735 55.7381 178.5599 58.8045 -63.531 53.9276 -65.8278 171.8367 -4.0419 174.8354 115.5539 -65.5688 -119.7407 59.1366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 128 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4332 LenP2D= 14935. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.81D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 128 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00312 0.00448 0.00510 0.00694 0.01017 0.01253 0.01383 0.01500 0.01892 0.03913 0.04163 0.04340 0.04479 0.04941 0.05018 0.05388 0.05489 0.05772 0.06175 0.06438 0.07271 0.07499 0.07631 0.07805 0.11430 0.13474 0.14780 0.15542 0.16000 0.16030 0.16084 0.16233 0.16737 0.17135 0.17858 0.18857 0.18888 0.19868 0.20950 0.21722 0.21844 0.22538 0.28748 0.29848 0.30081 0.30450 0.32940 0.33255 0.33883 0.34038 0.34140 0.34231 0.34265 0.34407 0.40259 0.40755 0.41100 0.41554 0.42216 0.51587 0.52502 0.52749 0.52843 0.52914 0.89824 RFO step: Lambda=-7.58632980D-08. 1 2 0.00099848 0.00000060 0.00000036 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 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 D53 D54 D55 D56 D57 2.76684 1.89064 2.77744 1.88665 2.77994 1.88174 2.75914 1.88976 2.80130 1.87205 2.37720 2.91992 2.91279 2.09031 2.95656 2.09067 2.90543 2.10357 2.87130 2.09712 2.08814 2.08443 2.10205 1.82778 1.85088 1.85190 1.87427 1.90875 1.90420 1.94442 1.86142 1.93847 1.92878 1.88512 1.84164 1.87446 1.92617 1.96246 1.92259 1.93378 1.85008 1.90667 1.91733 1.96427 1.90760 1.91668 1.88337 1.92441 1.89805 1.95041 1.88835 1.91797 1.90074 1.95904 1.82198 1.94223 1.92652 1.90985 2.10725 2.12678 2.04902 0.62790 -1.51852 2.71150 2.72339 0.62648 -1.48321 2.77464 0.65397 -1.44951 -2.05052 0.08408 2.18810 -1.39090 0.76773 2.83455 -0.77990 1.25814 -2.85888 1.37007 -2.87507 -0.70890 -2.82121 -0.78316 1.38300 -3.06888 -0.98565 1.14880 1.08762 -3.11234 -0.97789 -1.03009 1.05314 -3.09560 -0.68543 -2.80396 1.36540 -2.70378 1.46088 -0.65295 1.41945 -0.69907 -2.81290 -0.90459 -3.07318 1.08592 -2.95457 1.16002 -0.96406 1.19929 -0.96930 -3.09338 -0.04038 3.11807 2.05423 -1.07051 -2.13241 1.02604 0.00002 0.00000 0.00005 0.00001 0.00001 0.00000 0.00001 0.00007 0.00001 0.00000 0.00005 -0.00005 -0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00004 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00004 -0.00002 0.00002 0.00002 0.00003 0.00001 -0.00004 -0.00001 0.00002 -0.00003 0.00002 0.00007 0.00003 0.00002 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00007 0.00002 0.00009 0.00002 0.00000 0.00000 0.00002 0.00003 -0.00005 -0.00001 0.00002 -0.00001 0.00007 -0.00007 0.00001 -0.00001 0.00000 0.00000 0.00008 -0.00002 -0.00002 -0.00003 -0.00006 0.00011 -0.00003 -0.00002 0.00005 -0.00005 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00002 0.00005 -0.00006 -0.00034 -0.00038 -0.00039 -0.00035 -0.00027 -0.00029 -0.00062 -0.00060 -0.00061 -0.00021 -0.00021 -0.00022 0.00008 0.00008 0.00008 0.00006 0.00002 -0.00004 0.00008 0.00004 -0.00001 0.00006 0.00002 -0.00003 0.00036 0.00035 0.00028 0.00033 0.00032 0.00025 0.00038 0.00037 0.00029 0.00041 0.00033 0.00037 0.00043 0.00035 0.00039 0.00048 0.00040 0.00044 -0.00011 -0.00013 -0.00009 -0.00010 -0.00012 -0.00008 -0.00003 -0.00006 -0.00001 0.00056 0.00024 0.00054 0.00022 0.00056 0.00024 0.00003 0.00001 0.00017 0.00001 0.00004 -0.00007 0.00006 0.00007 0.00000 -0.00005 0.00002 -0.00007 -0.00007 -0.00003 0.00002 -0.00006 -0.00004 -0.00005 0.00008 -0.00007 0.00000 -0.00002 -0.00007 0.00023 -0.00006 -0.00017 -0.00009 -0.00002 0.00000 -0.00007 0.00003 -0.00010 0.00005 0.00009 -0.00013 0.00003 -0.00009 0.00007 0.00002 0.00008 -0.00010 0.00000 0.00003 0.00010 -0.00006 0.00002 0.00001 -0.00001 -0.00007 -0.00003 -0.00008 0.00018 0.00000 -0.00033 0.00015 0.00005 0.00011 0.00002 0.00000 -0.00017 0.00016 0.00053 0.00071 0.00062 0.00049 0.00047 0.00040 0.00106 0.00100 0.00096 0.00025 0.00021 0.00038 -0.00107 -0.00123 -0.00128 -0.00033 -0.00033 -0.00016 -0.00049 -0.00049 -0.00032 -0.00040 -0.00041 -0.00023 0.00057 0.00057 0.00062 0.00069 0.00069 0.00074 0.00063 0.00063 0.00068 -0.00036 -0.00033 -0.00048 -0.00026 -0.00023 -0.00038 -0.00040 -0.00037 -0.00052 -0.00135 -0.00097 -0.00111 -0.00130 -0.00091 -0.00105 -0.00131 -0.00092 -0.00106 -0.00009 -0.00002 -0.00011 -0.00004 -0.00011 -0.00004 0.00004 0.00002 0.00013 0.00002 0.00003 -0.00003 0.00004 0.00009 0.00002 -0.00002 0.00003 -0.00010 -0.00007 -0.00001 -0.00001 -0.00004 0.00003 -0.00003 0.00010 -0.00004 0.00000 -0.00002 -0.00006 0.00022 0.00000 -0.00015 -0.00001 0.00000 0.00000 -0.00007 0.00005 -0.00007 0.00001 0.00008 -0.00011 0.00002 -0.00002 0.00000 0.00003 0.00007 -0.00009 0.00000 0.00011 0.00008 -0.00008 -0.00001 -0.00005 0.00010 -0.00010 -0.00006 -0.00003 0.00013 0.00002 -0.00032 0.00017 0.00004 0.00010 0.00000 0.00002 -0.00012 0.00010 0.00019 0.00032 0.00023 0.00015 0.00019 0.00011 0.00044 0.00040 0.00035 0.00004 0.00000 0.00016 -0.00099 -0.00114 -0.00120 -0.00027 -0.00031 -0.00020 -0.00040 -0.00045 -0.00033 -0.00034 -0.00038 -0.00027 0.00093 0.00092 0.00090 0.00103 0.00101 0.00099 0.00101 0.00099 0.00097 0.00005 0.00000 -0.00011 0.00017 0.00012 0.00001 0.00008 0.00003 -0.00008 -0.00147 -0.00110 -0.00120 -0.00140 -0.00103 -0.00113 -0.00134 -0.00098 -0.00108 0.00047 0.00022 0.00044 0.00018 0.00045 0.00020 2.76688 1.89066 2.77757 1.88667 2.77998 1.88170 2.75918 1.88985 2.80131 1.87203 2.37724 2.91982 2.91271 2.09030 2.95655 2.09063 2.90546 2.10354 2.87140 2.09708 2.08815 2.08441 2.10198 1.82800 1.85089 1.85176 1.87427 1.90875 1.90421 1.94435 1.86147 1.93841 1.92878 1.88520 1.84154 1.87447 1.92615 1.96246 1.92262 1.93385 1.84998 1.90668 1.91744 1.96435 1.90752 1.91666 1.88332 1.92451 1.89795 1.95035 1.88832 1.91811 1.90076 1.95872 1.82215 1.94227 1.92662 1.90985 2.10727 2.12666 2.04912 0.62810 -1.51820 2.71173 2.72353 0.62667 -1.48310 2.77508 0.65438 -1.44916 -2.05048 0.08408 2.18826 -1.39189 0.76658 2.83335 -0.78017 1.25783 -2.85908 1.36967 -2.87552 -0.70924 -2.82155 -0.78355 1.38273 -3.06795 -0.98473 1.14970 1.08864 -3.11133 -0.97690 -1.02908 1.05413 -3.09463 -0.68538 -2.80396 1.36529 -2.70361 1.46100 -0.65294 1.41953 -0.69905 -2.81299 -0.90606 -3.07429 1.08472 -2.95597 1.15899 -0.96519 1.19795 -0.97027 -3.09445 -0.03991 3.11829 2.05466 -1.07032 -2.13196 1.02624 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.004140 0.000998 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.530197e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 11 11 12 7 19 8 20 9 22 10 23 11 24 12 8 9 13 10 14 11 15 12 16 17 18 21 1.4641 1.0005 1.4698 0.9984 1.4711 0.9958 1.4601 1.0 1.4824 0.9906 1.258 1.5452 1.5414 1.1061 1.5645 1.1063 1.5375 1.1132 1.5194 1.1097 1.105 1.103 1.1124 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 7 8 9 10 11 1 1 1 8 8 9 2 2 2 7 7 10 3 3 3 7 7 11 4 4 4 8 8 12 5 5 5 9 9 17 6 6 10 1 2 3 4 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 19 20 22 23 24 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 9 17 18 17 18 18 10 21 21 104.7242 106.0477 106.1062 107.3878 109.3633 109.1028 111.4072 106.6517 111.0664 110.5108 108.0093 105.5183 107.3985 110.3616 112.4408 110.1562 110.7973 106.0015 109.2443 109.8551 112.5444 109.2973 109.8175 107.9093 110.2604 108.7503 111.7501 108.1946 109.8919 108.9042 112.2446 104.392 111.2815 110.3814 109.4262 120.7367 121.8556 117.4004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D52 D53 D54 D55 D56 19 19 19 20 20 20 22 22 22 23 23 23 24 24 24 1 1 1 9 9 9 13 13 13 1 1 1 8 8 8 13 13 13 2 2 2 7 7 7 14 14 14 3 3 3 7 7 7 15 15 15 4 4 8 8 16 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 8 9 13 7 10 14 7 11 15 8 12 16 9 17 18 2 10 14 2 10 14 2 10 14 3 11 15 3 11 15 3 11 15 4 12 16 4 12 16 4 12 16 5 17 18 5 17 18 5 17 18 6 21 6 21 6 35.9763 -87.0049 155.3577 156.0386 35.8946 -84.9814 158.975 37.47 -83.0507 -117.4861 4.8174 125.3692 -79.6927 43.9876 162.4075 -44.6851 72.0863 -163.8016 78.4993 -164.7292 -40.6172 -161.6434 -44.8719 79.2401 -175.8338 -56.4736 65.8214 62.3158 -178.324 -56.029 -59.0198 60.3404 -177.3646 -39.2724 -160.6548 78.2317 -154.9152 83.7023 -37.4112 81.3286 -40.0539 -161.1674 -51.8293 -176.0803 62.2189 -169.2846 66.4643 -55.2365 68.7144 -55.5367 -177.2375 -2.3137 178.6523 117.6985 -61.3356 -122.178 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 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-0.21921 0.10858 0.11587 0.09040 0.00564 0.13271 0.04550 -0.43371 0.04605 0.04448 -0.03973 0.19182 0.29697 -0.36782 -0.19574 -0.03006 0.39667 -0.12409 0.21108 -0.30719 -0.01850 -0.01519 0.15681 0.02636 -0.01813 0.02163 0.03578 -0.16106 0.08596 0.03048 0.14713 0.03882 -0.12166 0.40916 -0.35072 0.37163 0.48544 -1.27451 1.19127 -0.35924 0.36749 -0.06009 0.15447 0.63921 -0.19407 0.39277 0.27023 0.25509 -0.70328 0.10867 0.15040 -0.16300 0.21371 -0.21641 -0.31656 -0.13722 -0.07744 0.18416 -0.19032 -0.08168 0.40898 -0.02970 0.08074 0.06737 0.11095 -0.02898 0.00528 0.02254 0.00018 0.03695 -0.03804 -0.01292 -0.01524 -0.00171 -0.00549 -0.00927 -0.00614 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85954 0.94067 0.91016 1.35085 1.09432 1.02464 0.53313 0.29110 0.29601 1.13225 0.85956 0.93739 0.90831 1.18209 0.98037 1.31035 0.40693 0.23395 0.49574 1.13227 0.85955 0.93893 0.90933 1.13549 1.31952 1.01362 0.35230 0.50848 0.27601 1.13229 0.85951 0.94458 0.90584 1.21362 1.22410 1.02893 0.43416 0.44664 0.22199 1.13230 0.85953 0.94540 0.89351 1.12401 1.05095 1.28931 0.37607 0.25890 0.48451 1.13255 0.85913 0.98326 0.84502 1.03878 1.34471 0.98554 0.24162 0.42424 0.29881 1.17438 0.81395 0.74257 0.56103 0.89335 0.96182 0.71997 0.03204 0.24960 0.00396 1.17438 0.81401 0.74391 0.55825 0.88728 0.73823 0.95126 0.07580 -0.00615 0.25794 1.17440 0.81398 0.74773 0.54193 0.90447 0.93842 0.73158 0.12030 0.16699 0.02801 1.17433 0.81399 0.74787 0.52453 0.83253 0.83405 0.93738 0.01685 0.07034 0.18021 1.17432 0.81417 0.74514 0.58645 0.75571 0.93649 0.93167 0.05835 0.17291 0.19546 1.17461 0.81396 0.80135 0.45261 0.80881 0.96129 0.72765 0.10186 0.14819 0.12729 0.51977 0.21644 0.51820 0.23583 0.52086 0.24039 0.51089 0.20735 0.51921 0.26416 0.51657 0.24508 0.49152 0.15771 0.48784 0.14968 0.51821 0.28806 0.48985 0.14900 0.49405 0.15823 0.49899 0.16142 -2.2413 2.6405 0.4213 3.4890 -88.2549 -70.5839 -70.8083 -3.8746 -2.0146 -3.2229 -11.7059 5.9651 5.7407 -3.8746 -2.0146 -3.2229 -35.8918 -0.5280 -5.7601 -9.5493 49.2289 10.2270 9.5951 14.1211 -0.6487 -12.9363 -3037.9215 -419.2262 -327.8951 -112.9257 7.3025 21.4308 -13.8210 9.6833 16.1512 -510.1470 -425.8880 -126.1606 -46.8687 -1.7770 -1.3165 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641620 0.000000 3.722859 3.769004 0.000000 4.134132 2.626332 5.229991 0.000000 4.391182 5.416403 2.784135 7.440009 0.000000 5.340824 4.565495 5.243776 2.683969 7.787770 0.000000 1.464150 2.400601 2.406257 3.787000 3.836952 4.487397 0.000000 2.451940 1.469757 2.906139 2.446331 4.996582 3.501521 1.545156 0.000000 2.483352 3.078051 1.471083 4.984763 2.457266 5.586624 1.541381 2.544710 0.000000 3.105968 2.446048 4.197207 1.460075 6.334151 2.417624 2.584750 1.564542 3.929862 0.000000 2.973202 4.412932 2.453344 6.309837 1.482383 6.777946 2.560648 3.924868 1.537487 5.133316 0.000000 4.148303 3.779363 4.350704 2.444777 6.722967 1.257961 3.312611 2.553083 4.512345 1.519426 5.623995 0.000000 2.072552 3.357685 2.610338 4.134432 4.066050 4.208362 1.106145 2.192896 2.157240 2.727952 2.785599 2.981324 0.000000 3.396931 2.125020 2.446153 2.890873 4.948597 3.398626 2.188511 1.106337 2.651820 2.213806 4.138346 2.679416 2.665448 0.000000 2.785719 2.739547 2.124988 5.061949 2.780995 6.086691 2.179227 2.750348 1.113160 4.271588 2.182534 5.092979 3.080021 2.847522 0.000000 2.670914 2.828497 4.710692 2.098820 6.472652 3.148204 2.648331 2.182568 4.162531 1.109749 5.127113 2.165094 2.696972 3.090791 4.555335 0.000000 2.723142 4.503905 3.422792 6.534398 2.158396 7.322548 2.883498 4.284125 2.195024 5.422282 1.104998 6.121691 3.246342 4.720363 2.509995 5.231314 0.000000 3.262610 4.992561 2.729589 6.520256 2.055960 6.615737 2.780339 4.228785 2.182154 5.201736 1.103032 5.446844 2.550208 4.441650 3.100718 5.125962 1.802349 0.000000 1.000485 2.011388 4.086782 3.818293 4.849782 5.495293 1.972141 2.393352 2.837896 3.114690 3.559201 4.408427 2.840142 3.378705 2.758360 2.774608 3.242745 4.059116 0.000000 3.418423 0.998374 4.563479 1.998799 6.391840 4.314200 3.226430 1.992036 4.027379 2.393440 5.391027 3.752476 4.054687 2.522320 3.703295 2.870009 5.484647 5.918533 2.746302 0.000000 4.085143 4.312948 4.036573 3.462976 6.243828 2.072883 3.166038 2.920274 4.275316 2.258676 5.162242 1.112355 2.491240 3.019119 5.060522 2.607507 5.732375 4.792452 4.580773 4.505542 0.000000 4.419111 4.617098 0.995771 6.215988 2.204762 6.168018 3.236569 3.875511 1.992087 5.188766 2.428754 5.299217 3.390910 3.402478 2.507270 5.663571 3.472972 2.724335 4.808075 5.447399 4.902889 0.000000 4.981092 3.463856 5.605969 1.000017 8.020227 2.083627 4.452672 3.075096 5.595461 2.001129 6.953190 2.335191 4.651675 3.233060 5.740586 2.766213 7.287640 7.087916 4.751335 2.827692 3.445069 6.586216 0.000000 4.637333 5.443986 3.298289 7.696811 0.990645 8.322040 4.238460 5.285432 2.798939 6.716725 2.037800 7.271559 4.678136 5.259719 2.723738 6.863018 2.348008 2.875055 4.919829 6.420041 6.909469 2.750654 8.333012 0.000000 1.6601471 0.4445812 0.4022856 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4322 LenP2D= 14902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.029009177316 -686.117676351410 -0.088667174094 -686.241922826097 -0.124246474687 -685.751878789681 0.490044036416 -686.245439916237 -0.493561126556 -686.299030098389 -0.053590182153 -686.299456072059 -0.000425973669 -686.299554132706 -0.000098060647 -686.299558810773 -0.000004678067 -686.299621739221 -0.000062928448 -686.299621676754 0.000000062466 -686.299621832835 -0.000000156081 -686.299621861465 -0.000000028630 -686.299621870337 -0.000000008872 -686.299621870692 -0.000000000355 -686.299621870710 -0.000000000018 -686.299621870709 0.000000000000 -686.299621871 17 6.841942880769e+02 -3.174058935244e+03 1.022820505021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.81794008e-01 1.03883441e+00 1.65748147e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.005031047 -0.015595649 0.023696782 -0.019859176 0.011927412 0.016464253 0.021996731 -0.005383930 -0.019434485 0.010827466 0.032686878 0.008574947 -0.023810813 -0.005214748 -0.023030913 0.027305151 -0.005226923 -0.022703975 0.000898627 0.002213574 -0.007903612 -0.015256375 -0.009296939 -0.014299940 0.004679830 -0.006403113 -0.004686209 0.001071754 -0.013686579 -0.000711754 0.014393934 -0.005964866 0.022403743 -0.027252557 -0.007315867 0.020439041 -0.000877692 -0.005353401 0.000268562 0.002055702 -0.010899084 -0.010582789 0.002087048 0.012515178 0.009201991 -0.002495958 0.001744633 0.006425983 0.006651993 -0.002025688 0.010371152 0.000481441 -0.003853576 -0.002950907 -0.000143733 0.017197121 0.005960363 0.012974342 0.012274413 -0.001235875 -0.006148142 -0.006288421 0.006030408 -0.015766901 0.000206511 -0.008092335 0.008564140 -0.004892702 -0.018263417 -0.007407861 0.016635765 0.004058985 0.032686878 0.012705998 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.331251526148 -686.331273082199 -0.000021556051 -686.331272745209 0.000000336990 -686.331273358121 -0.000000612912 -686.331273361027 -0.000000002906 -686.331273374159 -0.000000013131 -686.331273374810 -0.000000000652 -686.331273374813 -0.000000000003 -686.331273374820 -0.000000000007 -686.331273375 9 6.833343239952e+02 -3.159277050556e+03 1.016126767332e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56108794. IVT= 82534 IEndB= 82534 NGot= 939524096 MDV= 884939543 LenX= 884939543 LenY= 884918366 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807703 -18.790343 -18.782484 -18.779530 -18.766364 -18.762741 -10.021125 -9.984613 -9.975702 -9.968841 -9.959041 -9.955258 -1.004297 -0.970045 -0.953841 -0.946481 -0.926747 -0.922654 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1.396216 1.560548 1.601914 1.665090 1.699889 1.706773 1.742371 22.359018 22.441311 22.540046 22.580684 22.595835 22.635839 41.447249 41.452412 41.492056 41.506757 41.516072 41.522846 29.117597 29.118213 29.119300 29.118330 29.118264 29.118647 15.955633 15.956981 15.958625 15.958187 15.958442 15.958547 2.546911 2.425142 2.446697 2.588884 2.680037 2.670631 1.764628 1.754707 1.738925 1.769570 1.674837 1.534102 1.365667 1.441255 1.574177 1.651764 1.543730 1.630961 1.717103 1.740465 1.686119 1.753503 1.723830 1.837184 1.504585 2.261869 2.293846 1.929609 2.256597 2.144864 2.255518 2.293827 2.220684 2.261512 2.299145 2.227511 2.066359 1.790075 1.922163 1.796560 1.595569 1.466224 1.819137 1.790990 1.789190 1.371613 1.580601 1.546609 1.739813 1.728611 1.433487 1.808659 1.600367 1.524271 2.178379 2.057945 1.861681 1.693546 2.193769 1.741359 1.501206 2.617792 1.603386 1.656785 1.541673 1.940931 2.052622 2.041387 1.773575 2.144300 1.996885 2.175067 2.222518 2.412046 2.700987 2.203215 1.903048 2.250267 2.439613 2.472774 2.547648 2.382856 2.438981 2.626567 2.511439 2.529610 2.694637 2.712983 2.757135 2.678040 2.910901 2.853633 2.936059 2.808645 2.732435 2.957919 2.820411 3.023027 3.047280 2.918857 2.726954 2.842786 2.747306 2.717903 2.835641 2.904434 2.716403 2.811832 2.754434 2.754283 2.864775 2.820203 3.102379 3.385026 4.934440 4.599281 4.923251 4.930407 4.991497 4.847600 57.413593 57.408929 57.408995 57.390154 57.387375 57.377732 105.849733 105.852108 105.849747 105.846026 105.847490 105.847941 6.833343239952D+02 PT1347.500S 2017-09-10T18:29:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C H H H H H H H H H H H H -0.432697 -0.446942 -0.445485 -0.411667 -0.414478 -0.153665 -0.152680 -0.194906 -0.167811 -0.132072 -0.370666 -0.117623 0.263796 0.245965 0.238749 0.281763 0.216628 0.238353 0.350767 0.362475 0.193729 0.361156 0.347719 0.339590 0.00000 -18.76274 -10.02112 -9.98461 -9.97570 -9.96884 -9.95904 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1.74237 22.35902 22.44131 22.54005 22.58068 22.59584 22.63584 41.44725 41.45241 41.49206 41.50676 41.51607 41.52285 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80770 -18.79034 -18.78248 -18.77953 -18.76636 -18.76274 -10.02112 -9.98461 -9.97570 -9.96884 -9.95904 -9.95526 -1.00430 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-0.14317 -0.13321 -0.07684 -0.11326 -0.06973 -0.07552 0.43654 0.25778 -0.10311 -0.31315 -0.22851 0.13860 0.06624 0.16563 0.11377 -0.01994 0.15392 0.00193 -0.07297 -0.13558 -0.03292 -0.00090 -0.09929 0.03337 0.06217 0.15232 0.24841 -0.10387 -0.05267 -1.15937 -0.62268 -0.79615 1.03788 0.01302 0.16764 -0.43031 0.37394 -0.13652 0.44381 0.48318 0.32732 0.22265 -0.20503 -0.15795 -0.05406 -0.01258 -0.19291 0.31130 -0.20163 -0.26103 -0.04063 0.01919 0.15661 -0.06836 -0.30522 -0.00155 0.04678 0.04832 0.13840 -0.02120 0.01142 0.01087 -0.00870 -0.02806 -0.02806 -0.00745 -0.02614 -0.00750 -0.00719 0.00130 -0.00483 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85947 0.94366 0.92095 1.32684 1.07302 1.03988 0.52910 0.27856 0.34651 1.13231 0.85953 0.93726 0.92788 1.13725 0.99907 1.31081 0.38515 0.28649 0.51685 1.13234 0.85950 0.94118 0.92421 1.11331 1.28292 1.04418 0.37017 0.48642 0.32426 1.13231 0.85951 0.93879 0.92179 1.09145 1.12215 1.23461 0.34222 0.42297 0.42680 1.13237 0.85949 0.94682 0.90973 1.10380 1.10940 1.21684 0.36505 0.34297 0.46647 1.13259 0.85911 0.98210 0.86606 1.03890 1.30851 1.00368 0.25189 0.44479 0.31393 1.17444 0.81400 0.74402 0.55233 0.88875 0.93026 0.73373 0.05167 0.20473 0.02702 1.17445 0.81404 0.74281 0.57399 0.87235 0.71571 0.95642 0.02308 0.01095 0.23412 1.17445 0.81402 0.74612 0.53547 0.89747 0.91182 0.73833 0.07621 0.13358 0.04461 1.17438 0.81402 0.74323 0.56444 0.82560 0.79558 0.95504 0.01821 0.05250 0.19472 1.17441 0.81417 0.74345 0.62197 0.75790 0.96516 0.86223 0.07783 0.23773 0.13642 1.17467 0.81398 0.80398 0.45986 0.80685 0.94318 0.71677 0.10332 0.15420 0.10294 0.51595 0.25953 0.51083 0.22621 0.51344 0.26511 0.50388 0.23832 0.51159 0.25293 0.51382 0.25760 0.46849 0.16624 0.46385 0.14677 0.50855 0.28159 0.47385 0.15788 0.46464 0.15997 0.48728 0.16344 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C H H H H H H H H H H H H -0.450352 -0.492593 -0.478474 -0.492590 -0.452959 -0.201569 -0.120941 -0.117923 -0.072074 -0.137713 -0.391291 -0.079755 0.224527 0.262962 0.221441 0.257800 0.235478 0.228575 0.365271 0.389378 0.209861 0.368266 0.375394 0.349280 0.00000 -5.11169178e-01 3.28181429e-01 2.23743910e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2993 0.8342 0.5687 1.6454 -72.9760 -70.8258 -77.7343 -5.0966 1.7464 -2.8977 0.8693 3.0196 -3.8889 -5.0966 1.7464 -2.8977 -27.2535 -14.4476 -3.8974 4.4044 47.7074 11.8360 0.3584 3.7396 7.7800 -10.3185 -2531.7702 -422.7140 -417.8826 -175.6338 70.8835 -37.6499 -59.5299 75.9376 -48.2311 -510.2356 -482.7526 -135.8321 -79.9405 16.7649 -3.2714 0 -686.3312734 4.904E-9 2.828E-5 0.6463306,2.2449862,-2.8913167,-3.789213,1.2984415,-2.1543567 C01 [X(C6H12O6)] -0.5111692 0.3281814 0.2237439 @ -0.000003351 0.000029032 -0.000012073 -0.000013339 0.000034312 0.000013775 0.000022029 -0.000042940 -0.000006686 -0.000062653 0.000051898 0.000046232 -0.000002739 0.000037058 -0.000010614 0.000055297 -0.000017397 0.000000280 0.000021891 0.000011418 -0.000039531 -0.000017693 -0.000075358 -0.000040050 0.000014280 0.000027035 -0.000002026 0.000015533 -0.000011998 0.000045427 0.000020102 -0.000051887 -0.000000531 -0.000106546 -0.000019091 -0.000021801 0.000012828 0.000002887 -0.000000306 0.000000194 -0.000008038 0.000009792 0.000002123 -0.000006019 0.000003382 0.000006274 0.000032284 -0.000002692 -0.000017546 0.000010585 -0.000004886 -0.000002068 0.000008760 0.000020790 -0.000003897 0.000017278 0.000014025 0.000002512 0.000011436 -0.000012015 0.000031346 0.000006896 0.000014482 -0.000000119 -0.000014071 0.000016856 0.000043984 -0.000015901 -0.000049871 -0.000018443 -0.000018179 0.000018043 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000165863 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H12O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 168.06059999999997 0 1 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8477.inp" -scrdir="/scratch/" chk=000165863-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 000165863 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 16 16 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000195 0.000049 0.032122 0.011685 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.134261e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 773.4847346395 144 336 144 48 48 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.641619 0.000000 3.722859 3.769004 0.000000 4.134132 2.626332 5.229991 0.000000 4.391182 5.416403 2.784135 7.440010 0.000000 5.340823 4.565494 5.243776 2.683968 7.787769 0.000000 1.464150 2.400601 2.406257 3.787000 3.836952 4.487397 0.000000 2.451940 1.469756 2.906138 2.446331 4.996582 3.501521 1.545156 0.000000 2.483351 3.078051 1.471084 4.984762 2.457266 5.586623 1.541382 2.544709 0.000000 3.105968 2.446048 4.197206 1.460075 6.334151 2.417623 2.584749 1.564542 3.929862 0.000000 2.973201 4.412932 2.453343 6.309836 1.482384 6.777945 2.560648 3.924868 1.537486 5.133315 0.000000 4.148304 3.779363 4.350703 2.444777 6.722967 1.257960 3.312611 2.553084 4.512344 1.519426 5.623995 0.000000 2.072552 3.357685 2.610338 4.134432 4.066050 4.208361 1.106145 2.192897 2.157240 2.727952 2.785598 2.981324 0.000000 3.396930 2.125020 2.446153 2.890872 4.948597 3.398625 2.188511 1.106336 2.651820 2.213806 4.138345 2.679415 2.665448 0.000000 2.785718 2.739547 2.124988 5.061949 2.780996 6.086690 2.179227 2.750347 1.113160 4.271588 2.182533 5.092979 3.080021 2.847522 0.000000 2.670914 2.828497 4.710691 2.098820 6.472652 3.148204 2.648331 2.182569 4.162531 1.109749 5.127112 2.165094 2.696972 3.090790 4.555334 0.000000 2.723142 4.503905 3.422791 6.534398 2.158396 7.322547 2.883498 4.284124 2.195024 5.422281 1.104998 6.121690 3.246342 4.720362 2.509994 5.231313 0.000000 3.262610 4.992561 2.729589 6.520256 2.055961 6.615737 2.780340 4.228785 2.182154 5.201735 1.103033 5.446844 2.550208 4.441650 3.100718 5.125962 1.802348 0.000000 1.000485 2.011388 4.086781 3.818293 4.849782 5.495292 1.972141 2.393352 2.837895 3.114690 3.559201 4.408427 2.840142 3.378704 2.758359 2.774607 3.242745 4.059116 0.000000 3.418423 0.998374 4.563479 1.998800 6.391840 4.314199 3.226430 1.992036 4.027379 2.393440 5.391027 3.752477 4.054687 2.522320 3.703294 2.870009 5.484647 5.918533 2.746302 0.000000 4.085143 4.312947 4.036572 3.462975 6.243828 2.072882 3.166037 2.920274 4.275315 2.258675 5.162241 1.112354 2.491240 3.019118 5.060521 2.607507 5.732374 4.792452 4.580772 4.505541 0.000000 4.419111 4.617098 0.995772 6.215987 2.204762 6.168017 3.236569 3.875511 1.992087 5.188765 2.428754 5.299216 3.390910 3.402478 2.507270 5.663571 3.472972 2.724335 4.808075 5.447399 4.902889 0.000000 4.981093 3.463856 5.605968 1.000016 8.020227 2.083627 4.452672 3.075096 5.595461 2.001129 6.953189 2.335191 4.651675 3.233060 5.740586 2.766213 7.287640 7.087916 4.751334 2.827692 3.445069 6.586216 0.000000 4.637333 5.443986 3.298289 7.696811 0.990645 8.322039 4.238460 5.285432 2.798939 6.716724 2.037800 7.271558 4.678136 5.259718 2.723738 6.863018 2.348008 2.875055 4.919829 6.420041 6.909468 2.750654 8.333011 0.000000 C6H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 168.06059999999997 AuxInfo=1/0/N:12,11,10,9,8,7,6,5,4,3,2,1/CRV:1.3,7.1/rA:24OOOOOO1CCCCCC3HHHHHHHHHHHH/rB:;;;;;s1;s2s7;s3s7;s4s8;s5s9;s6s10;s7;s8;s9;s10;s11;s11;s1;s2;s12;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.6601474 0.4445813 0.4022856 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= 4656 NPrTT= 23724 LenC2= 4322 LenP2D= 14902. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.96D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 143 143 143 143 143 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -686.086847125289 -686.164510292498 -0.077663167209 -686.268530277599 -0.104019985101 -685.673456951449 0.595073326150 -686.262582981415 -0.589126029966 -686.330699995539 -0.068117014124 -686.331005296400 -0.000305300862 -686.331135326868 -0.000130030468 -686.331142398453 -0.000007071585 -686.331282655829 -0.000140257376 -686.331282582646 0.000000073184 -686.331282781734 -0.000000199089 -686.331282819785 -0.000000038050 -686.331282835242 -0.000000015458 -686.331282835763 -0.000000000520 -686.331282835772 -0.000000000009 -686.331282835771 0.000000000001 -686.331282836 17 6.833342941597e+02 -3.159277123045e+03 1.016126811410e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109034. IVT= 82774 IEndB= 82774 NGot= 939524096 MDV= 884939303 LenX= 884939303 LenY= 884918126 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523708 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033401. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.14D-15 1.33D-09 XBig12= 1.06D+02 3.43D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.14D-15 1.33D-09 XBig12= 4.58D+01 2.42D+00. 72 vectors produced by pass 2 Test12= 6.14D-15 1.33D-09 XBig12= 8.92D-02 4.40D-02. 72 vectors produced by pass 3 Test12= 6.14D-15 1.33D-09 XBig12= 2.88D-05 6.25D-04. 47 vectors produced by pass 4 Test12= 6.14D-15 1.33D-09 XBig12= 2.20D-09 4.43D-06. 3 vectors produced by pass 5 Test12= 6.14D-15 1.33D-09 XBig12= 1.96D-13 6.27D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 338 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 86.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.351 -5.900 83.545 3.238 2.470 69.199 154.826 -17.905 148.479 11.201 2.257 115.591 (Enter /mnt/data/applications/G09/g09/l716.exe) PT831.100S 2017-09-10T18:33:34.000+02:00 -18.80770 -18.79034 -18.78248 -18.77952 -18.76637 -18.76274 -10.02113 -9.98461 -9.97571 -9.96885 -9.95904 -9.95526 -1.00430 -0.97004 -0.95384 -0.94648 -0.92675 -0.92265 -0.73327 -0.69916 -0.64733 -0.58767 -0.55514 -0.54818 -0.49130 -0.49000 -0.47921 -0.46151 -0.45496 -0.43282 -0.42085 -0.41263 -0.40048 -0.39010 -0.36692 -0.36305 -0.35387 -0.32719 -0.31353 -0.29849 -0.29320 -0.28972 -0.26566 -0.25538 -0.24978 -0.23957 -0.22793 -0.22145 -0.11202 0.00751 0.01342 0.04601 0.06994 0.07270 0.09172 0.09919 0.10033 0.11441 0.11589 0.12505 0.12945 0.13691 0.15398 0.16198 0.17654 0.18113 0.18903 0.19327 0.20733 0.22606 0.24587 0.28041 0.28727 0.29094 0.30408 0.31863 0.33199 0.34768 0.36430 0.36990 0.37820 0.39722 0.41697 0.42936 0.44165 0.44689 0.47195 0.49839 0.52361 0.56820 0.59156 0.61253 0.62218 0.63561 0.64812 0.67162 0.70124 0.72746 0.74095 0.76264 0.78172 0.79670 0.80473 0.81508 0.82698 0.83383 0.87284 0.90072 0.90418 0.92410 0.93645 0.96161 0.97467 0.99880 1.00962 1.02145 1.03704 1.06425 1.10002 1.10942 1.14517 1.15564 1.22472 1.24338 1.27797 1.39621 1.56055 1.60191 1.66509 1.69988 1.70677 1.74237 22.35901 22.44130 22.54004 22.58068 22.59583 22.63583 41.44725 41.45242 41.49206 41.50675 41.51607 41.52285 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O O O C C C C C C H H H H H H H H H H H H -0.450335 -0.492599 -0.478493 -0.492570 -0.452962 -0.201569 -0.121194 -0.117854 -0.071903 -0.137827 -0.391333 -0.079674 0.224612 0.263008 0.221419 0.257809 0.235468 0.228598 0.365263 0.389372 0.209827 0.368267 0.375396 0.349273 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O O C C C C C C -0.085071 -0.103227 -0.110225 -0.117174 -0.103689 -0.201569 0.103417 0.145154 0.149516 0.119982 0.072732 0.130154 0.00000 4.99901887e-01 -4.04108087e-01 -7.69566795e-02 1.05350731e+02 -5.90014051e+00 8.35450931e+01 3.23831298e+00 2.47025154e+00 6.91987279e+01 -0.0012 -0.0012 -0.0011 3.7723 9.7138 14.9371 41.1346 54.6692 72.5329 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.0247 54.4942 72.5131 100.0269 113.2231 129.0322 166.6116 236.1346 264.5740 284.5209 299.9115 306.2113 324.0272 352.0576 411.5865 455.5625 468.9014 521.5088 552.2119 561.3773 593.0288 625.4733 692.7879 742.2292 818.6847 855.2797 885.4147 932.2093 942.2435 993.8616 1007.4287 1019.1798 1044.2552 1070.0625 1080.4593 1089.3308 1149.2941 1184.1981 1206.7753 1237.7977 1252.3561 1288.5831 1293.5238 1299.8673 1327.8595 1342.1253 1348.1409 1358.6499 1360.0239 1373.0182 1382.2289 1418.1018 1454.1051 1611.8853 2951.3987 2964.2173 2987.5311 3019.7286 3027.9224 3032.4087 3097.7334 3414.9026 3416.3426 3450.7383 3488.2706 3565.7827 7.1241 5.4112 5.6483 3.0839 4.7882 6.0088 5.3762 4.9247 5.2642 4.9441 6.1356 1.1756 5.0932 3.4962 3.2859 3.6540 1.5696 1.8506 1.1343 2.2715 1.2964 1.2274 3.4617 3.8988 2.3641 2.6536 4.0113 3.4225 3.4931 3.5439 2.9952 1.8913 4.3188 2.2578 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