Gaussian 09 GINC-KIMIK2027 CBGUSER 000243601 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 136.0618 0 1 AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOOOC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27126.inp" -scrdir="/scratch/" chk=000243601.chk nprocshared=4 mem=7GB #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 000243601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 12 12 12 12 12 12 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 3 4 4 5 7 7 8 8 9 10 5 7 5 8 6 9 6 10 6 9 11 10 12 13 14 1.395 1.411 1.395 1.411 1.395 1.411 1.395 1.411 1.3471 1.3402 1.0838 1.3402 1.0838 1.0838 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 1 1 2 3 3 4 1 1 9 2 2 10 3 3 7 4 4 8 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 8 9 10 2 6 6 4 5 5 9 11 11 10 12 12 7 13 13 8 14 14 110.7742 110.7742 110.7742 110.7742 110.4954 124.7523 124.7523 110.4954 124.7523 124.7523 124.4735 106.8713 128.6551 124.4735 106.8714 128.6551 124.4734 106.8712 128.6553 124.4735 106.8713 128.6553 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 5 5 8 8 5 5 9 9 6 6 10 10 6 6 1 1 2 2 1 1 11 11 2 2 12 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 8 5 5 7 7 5 5 8 8 6 6 9 9 6 6 10 10 6 6 6 6 9 9 9 9 10 10 10 10 2 6 9 11 1 6 10 12 4 5 7 13 3 5 8 14 3 4 3 4 3 13 3 13 4 14 4 14 179.9988 0.0017 -0.0007 179.9995 -179.9941 0.003 -0.0039 179.9959 179.999 -0.0006 0.0016 -179.9994 179.9936 -0.0068 0.0059 -179.994 -0.0011 179.9993 -179.9979 0.0026 -0.001 -179.9997 179.9987 0.0001 -0.0007 179.9992 179.9995 -0.0006 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 75 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2255 LenP2D= 8491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.83D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 75 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01647 0.01651 0.02130 0.02143 0.02192 0.02397 0.02428 0.02456 0.02497 0.02616 0.02624 0.11725 0.16000 0.16000 0.16000 0.22305 0.22340 0.24314 0.25000 0.25000 0.27273 0.35541 0.35541 0.35541 0.35623 0.39954 0.42086 0.42283 0.42763 0.45642 0.45682 0.45774 0.47405 0.49869 0.55563 0.58660 RFO step: Lambda=-9.31408826D-07. 1 2 0.00032246 0.00000010 0.00000013 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 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 2.67484 2.70778 2.67484 2.70778 2.67484 2.70778 2.67484 2.70778 2.54928 2.55814 2.05586 2.55814 2.05586 2.05586 2.05586 1.93917 1.93917 1.93917 1.93917 1.92878 2.17720 2.17720 1.92878 2.17720 2.17720 2.16681 1.94853 2.16784 2.16681 1.94853 2.16784 2.16681 1.94853 2.16784 2.16681 1.94853 2.16784 3.14159 0.00002 -0.00002 3.14158 -3.14148 0.00009 -0.00009 3.14150 3.14159 -0.00001 0.00001 -3.14158 3.14149 -0.00010 0.00009 -3.14150 -0.00001 3.14158 -3.14158 0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00016 -0.00029 0.00016 -0.00029 0.00016 -0.00029 0.00016 -0.00029 0.00001 0.00005 0.00001 0.00005 0.00001 0.00001 0.00001 0.00004 0.00004 0.00004 0.00004 0.00014 -0.00007 -0.00007 0.00014 -0.00007 -0.00007 0.00004 0.00004 -0.00007 0.00004 0.00004 -0.00007 0.00004 0.00004 -0.00007 0.00004 0.00004 -0.00007 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 0.00018 -0.00017 0.00018 -0.00017 0.00018 -0.00017 0.00018 -0.00017 -0.00017 -0.00009 0.00000 -0.00009 0.00000 0.00000 0.00000 -0.00032 -0.00032 -0.00032 -0.00032 -0.00025 0.00013 0.00013 -0.00025 0.00013 0.00013 0.00019 0.00032 -0.00051 0.00019 0.00032 -0.00051 0.00019 0.00032 -0.00051 0.00019 0.00032 -0.00051 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 0.00028 -0.00062 0.00028 -0.00062 0.00028 -0.00062 0.00028 -0.00062 0.00023 0.00018 0.00004 0.00018 0.00004 0.00004 0.00004 0.00029 0.00029 0.00029 0.00029 0.00053 -0.00027 -0.00027 0.00053 -0.00027 -0.00027 -0.00002 0.00015 -0.00012 -0.00002 0.00015 -0.00012 -0.00002 0.00015 -0.00012 -0.00002 0.00015 -0.00012 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 0.00046 -0.00079 0.00046 -0.00079 0.00046 -0.00079 0.00046 -0.00079 0.00006 0.00009 0.00004 0.00009 0.00004 0.00004 0.00004 -0.00003 -0.00003 -0.00003 -0.00003 0.00028 -0.00014 -0.00014 0.00028 -0.00014 -0.00014 0.00017 0.00047 -0.00064 0.00017 0.00047 -0.00064 0.00017 0.00047 -0.00064 0.00017 0.00047 -0.00064 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 2.67530 2.70699 2.67530 2.70699 2.67530 2.70699 2.67530 2.70699 2.54934 2.55823 2.05590 2.55823 2.05590 2.05590 2.05590 1.93914 1.93914 1.93914 1.93914 1.92906 2.17706 2.17706 1.92906 2.17706 2.17706 2.16698 1.94900 2.16720 2.16698 1.94900 2.16720 2.16698 1.94900 2.16720 2.16698 1.94900 2.16720 3.14159 0.00002 -0.00001 3.14158 -3.14148 0.00009 -0.00009 3.14150 3.14159 -0.00001 0.00001 -3.14158 3.14148 -0.00010 0.00009 -3.14150 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000295 0.000093 0.001017 0.000322 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.138589e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 2 2 3 3 4 4 5 7 7 8 8 9 10 5 7 5 8 6 9 6 10 6 9 11 10 12 13 14 1.4155 1.4329 1.4155 1.4329 1.4155 1.4329 1.4155 1.4329 1.349 1.3537 1.0879 1.3537 1.0879 1.0879 1.0879 -DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-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 5 5 6 6 1 1 2 3 3 4 1 1 9 2 2 10 3 3 7 4 4 8 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 7 8 9 10 2 6 6 4 5 5 9 11 11 10 12 12 7 13 13 8 14 14 111.106 111.106 111.106 111.106 110.5107 124.7446 124.7447 110.5107 124.7447 124.7446 124.1493 111.6426 124.2081 124.1493 111.6426 124.2081 124.1493 111.6426 124.2081 124.1493 111.6426 124.2081 -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 = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 7 5 5 8 8 5 5 9 9 6 6 10 10 6 6 1 1 2 2 1 1 11 11 2 2 12 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 8 8 8 5 5 7 7 5 5 8 8 6 6 9 9 6 6 10 10 6 6 6 6 9 9 9 9 10 10 10 2 6 9 11 1 6 10 12 4 5 7 13 3 5 8 14 3 4 3 4 3 13 3 13 4 14 4 179.9999 0.0011 -0.0009 179.9991 -179.9938 0.005 -0.0052 179.9949 179.9999 -0.0006 0.0007 -179.9993 179.9939 -0.0056 0.0054 -179.9947 -0.0004 179.9991 -179.9991 0.0004 0.0 -179.9999 180.0 0.0 0.0 -179.9999 179.9999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 136.0618 AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOOOC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.292387 0.000000 2.937512 3.726125 0.000000 3.726126 2.937512 2.292386 0.000000 1.395034 1.395034 2.429652 2.429653 0.000000 2.429653 2.429653 1.395033 1.395034 1.347090 0.000000 1.411019 3.546710 2.434694 4.063977 2.309424 2.671847 0.000000 3.546710 1.411019 4.063976 2.434694 2.309424 2.671847 4.618842 0.000000 2.434694 4.063977 1.411021 3.546711 2.671847 2.309425 1.340167 4.809341 0.000000 4.063977 2.434693 3.546710 1.411021 2.671847 2.309425 4.809341 1.340167 4.618844 0.000000 2.013260 4.303686 3.459361 5.141564 3.226841 3.747226 1.083787 5.506961 2.187496 5.825562 0.000000 4.303687 2.013261 5.141564 3.459362 3.226842 3.747227 5.506962 1.083788 5.825563 2.187497 6.311544 0.000000 3.459361 5.141563 2.013260 4.303685 3.747226 3.226840 2.187498 5.825561 1.083786 5.506961 2.694104 6.862490 0.000000 5.141564 3.459361 4.303685 2.013260 3.747226 3.226841 5.825561 2.187498 5.506962 1.083787 6.862490 2.694104 6.311542 0.000000 2.8427978 1.3292253 0.9057282 -10.02491 -9.97959 -9.97957 -9.97898 -9.97897 -1.06575 -1.03026 -1.01923 -0.98649 -0.75529 -0.70330 -0.68749 -0.66588 -0.57511 -0.55632 -0.54650 -0.47212 -0.45335 -0.45165 -0.43419 -0.38733 -0.38059 -0.37992 -0.37911 -0.36414 -0.35689 -0.32663 -0.31051 -0.28232 -0.20477 -0.15454 -0.06502 -0.02019 0.00069 0.01102 0.04436 0.08144 0.08480 0.10438 0.10993 0.12485 0.13241 0.17855 0.19161 0.20265 0.23211 0.25970 0.26314 0.26741 0.28798 0.28836 0.31315 0.31315 0.32182 0.33118 0.33597 0.34397 0.34974 0.35783 0.38804 0.41027 0.41689 0.41845 0.42449 0.45693 0.49635 0.61167 0.63526 0.69040 0.69491 0.69531 0.75364 0.77409 0.77767 0.81657 0.81783 0.85030 0.88056 0.88696 0.91816 0.93745 0.94326 1.06200 1.08355 1.09392 1.15598 1.19861 1.27323 1.39621 1.56943 1.65935 1.72379 1.86433 22.26427 22.30680 22.35877 22.58002 22.59450 22.60688 41.45093 41.48848 41.49913 41.56589 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 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 -18.82986 -18.82985 -18.82985 -18.82985 -10.02547 -10.02491 -9.97959 -9.97957 -9.97898 -9.97897 -1.06575 -1.03026 -1.01923 -0.98649 -0.75529 -0.70330 -0.68749 -0.66588 -0.57511 -0.55632 -0.54650 -0.47212 -0.45335 -0.45165 -0.43419 -0.38733 -0.38059 -0.37992 -0.37911 -0.36414 -0.35689 -0.32663 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13234 0.85930 0.95479 0.89285 0.96533 1.13890 1.33446 0.13562 0.34472 0.46679 1.13234 0.85930 0.95479 0.89285 0.96533 1.13890 1.33446 0.13562 0.34472 0.46679 1.13234 0.85930 0.95479 0.89285 0.96533 1.13890 1.33446 0.13562 0.34472 0.46680 1.13234 0.85930 0.95479 0.89285 0.96533 1.13890 1.33446 0.13562 0.34472 0.46680 1.17413 0.81446 0.75899 0.17538 0.75126 0.86155 0.96659 -0.06627 0.14602 0.22079 1.17413 0.81446 0.75899 0.17538 0.75126 0.86155 0.96659 -0.06627 0.14602 0.22079 1.17437 0.81430 0.77152 0.37478 0.80907 0.91128 0.86120 0.07040 0.10030 0.24385 1.17437 0.81430 0.77152 0.37478 0.80907 0.91127 0.86120 0.07041 0.10030 0.24385 1.17437 0.81430 0.77152 0.37478 0.80907 0.91127 0.86120 0.07041 0.10030 0.24385 1.17437 0.81430 0.77152 0.37478 0.80907 0.91128 0.86120 0.07040 0.10030 0.24385 0.51071 0.23165 0.51071 0.23165 0.51071 0.23165 0.51071 0.23165 0.0000 0.0000 0.0003 0.0003 -38.2104 -63.3859 -59.1235 0.0004 0.0006 0.0000 15.3629 -9.8127 -5.5502 0.0004 0.0006 0.0000 0.0016 0.0000 0.0034 0.0009 0.0000 0.0037 0.0008 0.0000 0.0023 0.0002 -816.2275 -480.2883 -58.9387 -0.0035 0.0025 -0.0019 -0.0023 -0.0050 -0.0021 -198.8882 -203.2735 -86.0018 0.0001 0.0005 -0.0018 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOOOC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.326178 0.000000 2.962427 3.766573 0.000000 3.766574 2.962427 2.326177 0.000000 1.415466 1.415466 2.449474 2.449474 0.000000 2.449474 2.449474 1.415466 1.415466 1.349022 0.000000 1.432894 3.602942 2.462409 4.122071 2.348921 2.709911 0.000000 3.602942 1.432894 4.122071 2.462409 2.348921 2.709911 4.697839 0.000000 2.462409 4.122071 1.432895 3.602943 2.709911 2.348921 1.353712 4.888991 0.000000 4.122071 2.462409 3.602943 1.432894 2.709911 2.348921 4.888991 1.353712 4.697840 0.000000 2.094425 4.415924 3.467086 5.209074 3.306137 3.795645 1.087916 5.630863 2.161487 5.932545 0.000000 4.415924 2.094425 5.209074 3.467086 3.306137 3.795645 5.630863 1.087915 5.932545 2.161487 6.497255 0.000000 3.467086 5.209074 2.094425 4.415924 3.795645 3.306137 2.161487 5.932545 1.087915 5.630863 2.576964 6.989639 0.000000 5.209074 3.467086 4.415924 2.094425 3.795645 3.306137 5.932545 2.161487 5.630863 1.087916 6.989640 2.576964 6.497255 0.000000 2.8080784 1.2829122 0.8805980 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= 107 107 107 107 108 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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= 2346 NPrTT= 12468 LenC2= 2249 LenP2D= 8445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.42D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -531.074968433096 -531.097009315587 -0.022040882491 -531.134664026962 -0.037654711374 -531.138018751635 -0.003354724673 -531.139769878889 -0.001751127254 -531.139868912072 -0.000099033183 -531.139870659782 -0.000001747710 -531.139974220681 -0.000103560898 -531.139974491930 -0.000000271250 -531.139974331901 0.000000160030 -531.139974570019 -0.000000238118 -531.139974576039 -0.000000006020 -531.139974576576 -0.000000000537 -531.139974576595 -0.000000000019 -531.139974576588 0.000000000007 -531.139974577 15 5.294636896686e+02 -2.292238952160e+03 7.079739181007e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18319369. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.36809568e-06 -2.08838751e-06 1.08543742e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 8 8 6 6 6 6 6 6 1 1 1 1 0.004834359 -0.009241662 -0.000000007 -0.004834202 -0.009241933 -0.000002904 0.004833070 0.009241562 -0.000000786 -0.004833989 0.009241303 -0.000000782 0.000000026 0.007192913 0.000001096 0.000000379 -0.007192973 -0.000001326 -0.012438591 -0.015610574 0.000000005 0.012439542 -0.015610552 0.000001176 -0.012437372 0.015610490 0.000001533 0.012437703 0.015610952 0.000001033 -0.009317715 0.006722655 -0.000000249 0.009316948 0.006723367 0.000001094 -0.009318032 -0.006722813 -0.000000179 0.009317872 -0.006722737 0.000000294 0.015610952 0.007958598 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -531.146966034927 -531.146987085314 -0.000021050387 -531.146984592102 0.000002493211 -531.146988721417 -0.000004129315 -531.146988775919 -0.000000054501 -531.146988778560 -0.000000002641 -531.146988778826 -0.000000000266 -531.146988778825 0.000000000001 -531.146988778838 -0.000000000013 -531.146988779 9 5.289756193485e+02 -2.278477895607e+03 7.014698625847e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=18318589. IVT= 54866 IEndB= 54866 NGot= 939524096 MDV= 922143790 LenX= 922143790 LenY= 922131685 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= 5886 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 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 -18.831654 -18.831652 -18.831649 -18.831644 -10.028719 -10.028170 -9.982595 -9.982574 -9.982059 -9.982055 -1.051354 -1.017001 -1.005956 -0.974983 -0.750867 -0.703850 -0.685657 -0.654237 -0.567482 -0.551319 -0.534445 -0.468311 -0.456353 -0.442825 -0.439686 -0.392815 -0.375051 -0.373443 -0.372762 -0.360489 -0.353996 -0.321681 -0.309003 -0.281547 -0.206431 -0.157972 -0.067339 -0.026038 -0.008767 0.004268 0.036880 0.058606 0.077012 0.101126 0.105823 0.116631 0.122444 0.173281 0.177001 0.184888 0.233523 0.262650 0.263946 0.264570 0.276180 0.276673 0.311779 0.313680 0.315763 0.319245 0.336245 0.344463 0.358533 0.367398 0.369257 0.410148 0.416127 0.422413 0.434620 0.457295 0.477045 0.593291 0.628532 0.687685 0.687808 0.695537 0.752024 0.768364 0.782839 0.814574 0.819129 0.841165 0.882438 0.883555 0.915391 0.938276 0.938970 1.070150 1.079115 1.087570 1.152362 1.202346 1.263242 1.388931 1.569095 1.645628 1.720801 1.843799 22.258045 22.301514 22.350431 22.576154 22.584864 22.596279 41.448690 41.478594 41.496223 41.556861 29.115274 29.115971 29.116267 29.117057 15.956491 15.958404 15.955487 15.957779 15.958155 15.958494 2.352758 2.627630 2.503529 2.804356 1.882578 1.932164 2.047883 1.929119 1.905235 1.777559 1.757536 1.254376 1.655902 1.418498 1.588899 1.862135 2.431833 1.608647 1.962439 2.517201 2.182218 2.255737 2.374504 1.251542 2.077998 2.316156 1.557629 1.846697 2.485535 2.544299 2.469213 3.042901 2.701461 1.952055 1.788569 1.694808 1.379649 1.952530 1.597072 2.960927 1.221248 1.484384 1.243174 1.160648 2.960660 1.070283 1.244762 1.713422 1.312060 2.180863 1.271158 1.411027 1.473268 3.107392 1.929859 1.962419 1.442508 1.806603 3.201230 1.933687 1.182831 3.032949 2.848869 2.748539 2.624465 2.680590 2.458173 2.807667 2.930978 2.966741 2.912271 2.583874 2.453191 2.740440 2.764980 2.711532 2.640604 3.008903 2.627772 2.678812 2.934478 3.065577 2.846961 3.043743 5.168107 5.395895 5.271827 5.638247 57.387546 57.394256 57.390317 57.401676 57.401531 57.400294 105.850496 105.841559 105.846571 105.838186 5.289756193485D+02 PT219.100S 2018-01-20T16:20:40.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C H H H H -0.225108 -0.225107 -0.225108 -0.225108 0.197099 0.197100 -0.131080 -0.131080 -0.131081 -0.131081 0.257638 0.257638 0.257639 0.257639 0.00000 -10.02817 -9.98260 -9.98257 -9.98206 -9.98206 -1.05135 -1.01700 -1.00596 -0.97498 -0.75087 -0.70385 -0.68566 -0.65424 -0.56748 -0.55132 -0.53444 -0.46831 -0.45635 -0.44283 -0.43969 -0.39282 -0.37505 -0.37344 -0.37276 -0.36049 -0.35400 -0.32168 -0.30900 -0.28155 -0.20643 -0.15797 -0.06734 -0.02604 -0.00877 0.00427 0.03688 0.05861 0.07701 0.10113 0.10582 0.11663 0.12244 0.17328 0.17700 0.18489 0.23352 0.26265 0.26395 0.26457 0.27618 0.27667 0.31178 0.31368 0.31576 0.31924 0.33624 0.34446 0.35853 0.36740 0.36926 0.41015 0.41613 0.42241 0.43462 0.45730 0.47704 0.59329 0.62853 0.68768 0.68781 0.69554 0.75202 0.76836 0.78284 0.81457 0.81913 0.84116 0.88244 0.88355 0.91539 0.93828 0.93897 1.07015 1.07912 1.08757 1.15236 1.20235 1.26324 1.38893 1.56909 1.64563 1.72080 1.84380 22.25805 22.30151 22.35043 22.57615 22.58486 22.59628 41.44869 41.47859 41.49622 41.55686 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 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 -18.83165 -18.83165 -18.83165 -18.83164 -10.02872 -10.02817 -9.98260 -9.98257 -9.98206 -9.98206 -1.05135 -1.01700 -1.00596 -0.97498 -0.75087 -0.70385 -0.68566 -0.65424 -0.56748 -0.55132 -0.53444 -0.46831 -0.45635 -0.44283 -0.43969 -0.39282 -0.37505 -0.37344 -0.37276 -0.36049 -0.35400 -0.32168 -0.30900 -0.28155 -0.20643 -0.15797 -0.06734 -0.02604 -0.00877 0.00427 0.03688 0.05861 0.07701 0.10113 0.10582 0.11663 0.12244 0.17328 0.17700 0.18489 0.23352 0.26265 0.26395 0.26457 0.27618 0.27667 0.31178 0.31368 0.31576 0.31924 0.33624 0.34446 0.35853 0.36740 0.36926 0.41015 0.41613 0.42241 0.43462 0.45730 0.47704 0.59329 0.62853 0.68768 0.68781 0.69554 0.75202 0.76836 0.78284 0.81457 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11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 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 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 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13239 0.85928 0.95581 0.90373 0.95174 1.13119 1.33458 0.14923 0.35040 0.47115 1.13239 0.85928 0.95581 0.90373 0.95174 1.13119 1.33458 0.14923 0.35040 0.47115 1.13239 0.85928 0.95581 0.90373 0.95174 1.13119 1.33458 0.14923 0.35040 0.47115 1.13239 0.85928 0.95581 0.90373 0.95174 1.13119 1.33458 0.14923 0.35040 0.47115 1.17418 0.81447 0.75768 0.19206 0.74124 0.85275 0.96124 -0.06123 0.14169 0.22146 1.17418 0.81447 0.75768 0.19206 0.74124 0.85275 0.96124 -0.06123 0.14169 0.22146 1.17442 0.81432 0.77096 0.39109 0.80834 0.89703 0.85436 0.07211 0.08757 0.24856 1.17442 0.81432 0.77096 0.39109 0.80835 0.89702 0.85436 0.07212 0.08757 0.24856 1.17442 0.81432 0.77096 0.39109 0.80835 0.89702 0.85436 0.07212 0.08757 0.24856 1.17442 0.81432 0.77096 0.39109 0.80834 0.89703 0.85436 0.07211 0.08757 0.24856 0.50847 0.23549 0.50847 0.23549 0.50847 0.23549 0.50847 0.23549 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C H H H H -0.239492 -0.239491 -0.239492 -0.239492 0.204453 0.204453 -0.118770 -0.118770 -0.118770 -0.118770 0.256035 0.256035 0.256035 0.256035 0.00000 -7.75358799e-08 -7.97500072e-07 1.12511933e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0003 0.0003 -35.9526 -64.3110 -59.4281 0.0004 0.0007 0.0000 17.2779 -11.0804 -6.1975 0.0004 0.0007 0.0000 0.0015 0.0000 0.0034 0.0009 0.0000 0.0039 0.0008 0.0000 0.0023 0.0000 -803.7272 -488.9622 -59.3910 -0.0027 0.0043 -0.0022 -0.0024 -0.0048 -0.0021 -209.6918 -210.9694 -87.1151 0.0000 0.0006 -0.0019 0 -531.1469888 4.309E-9 1.839E-4 12.8457321,-8.2380189,-4.6077132,0.0003215,0.0005545,-0.0000363 C01 [X(C6H4O4)] 0. -0.0000008 0.0001125 @ -0.000424131 0.000160161 -0.000000040 0.000424169 0.000160198 -0.000000126 -0.000424286 -0.000160216 0.000000065 0.000424227 -0.000160178 0.000000057 -0.000000004 0.000020621 0.000000274 0.000000015 -0.000020679 -0.000000254 0.000276889 -0.000264210 0.000000024 -0.000276932 -0.000264261 0.000000025 0.000277057 0.000264327 0.000000010 -0.000276999 0.000264256 -0.000000023 -0.000040695 0.000035073 0.000000002 0.000040685 0.000035082 0.000000008 -0.000040705 -0.000035093 -0.000000014 0.000040710 -0.000035079 -0.000000007 136.0618 AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOOOC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000243601 EM64L-G09RevD.01 20-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C6H4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.0618 0 1 AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOOOC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18044.inp" -scrdir="/scratch/" chk=000243601-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 000243601 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 16 16 12 12 12 12 12 12 1 1 1 1 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 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000425 0.000184 0.001163 0.000512 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.082472e-06 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 516.8853917037 108 256 108 36 36 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 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOOOC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 0.000000 2.326178 0.000000 2.962427 3.766574 0.000000 3.766574 2.962428 2.326177 0.000000 1.415466 1.415467 2.449474 2.449474 0.000000 2.449474 2.449475 1.415466 1.415466 1.349022 0.000000 1.432894 3.602943 2.462409 4.122070 2.348920 2.709910 0.000000 3.602942 1.432894 4.122071 2.462410 2.348921 2.709911 4.697839 0.000000 2.462409 4.122072 1.432895 3.602943 2.709911 2.348921 1.353712 4.888991 0.000000 4.122071 2.462409 3.602943 1.432895 2.709911 2.348921 4.888990 1.353712 4.697840 0.000000 2.094426 4.415925 3.467086 5.209074 3.306137 3.795645 1.087916 5.630864 2.161487 5.932545 0.000000 4.415924 2.094425 5.209073 3.467086 3.306137 3.795645 5.630862 1.087915 5.932545 2.161486 6.497255 0.000000 3.467086 5.209075 2.094426 4.415924 3.795645 3.306137 2.161488 5.932545 1.087915 5.630864 2.576964 6.989639 0.000000 5.209074 3.467086 4.415924 2.094426 3.795645 3.306137 5.932544 2.161487 5.630864 1.087915 6.989640 2.576963 6.497255 0.000000 C6H4O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.0618 AuxInfo=1/0/N:7,9,8,10,5,6,1,3,2,4/E:(1,2,3,4)(5,6)(7,8,9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3/rA:14OOOOC3C3C3C3C3C3HHHH/rB:;;;s1s2;s3s4s5;s1;s2;s3s7;s4s8;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;; 2.8080777 1.2829121 0.8805979 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= 2346 NPrTT= 12468 LenC2= 2249 LenP2D= 8445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 108 RedAO= T EigKep= 2.42D-03 NBF= 108 NBsUse= 108 1.00D-06 EigRej= -1.00D+00 NBFU= 108 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= 107 107 107 107 107 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -531.084869101434 -531.105641502206 -0.020772400772 -531.141431839011 -0.035790336805 -531.144896150973 -0.003464311962 -531.146788291586 -0.001892140613 -531.146903243361 -0.000114951775 -531.146905177989 -0.000001934628 -531.146988442489 -0.000083264501 -531.146988746858 -0.000000304369 -531.146988676489 0.000000070368 -531.146988767103 -0.000000090614 -531.146988778104 -0.000000011001 -531.146988778670 -0.000000000566 -531.146988778679 -0.000000000008 -531.146988778683 -0.000000000004 -531.146988779 15 5.289756169364e+02 -2.278477831058e+03 7.014698336391e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=18318765. IVT= 55042 IEndB= 55042 NGot= 939524096 MDV= 922143614 LenX= 922143614 LenY= 922131509 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= 5886 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523844 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=18309083. 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= 5886 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 5.76D-15 2.22D-09 XBig12= 2.34D+02 8.91D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 5.76D-15 2.22D-09 XBig12= 1.66D+02 3.31D+00. 42 vectors produced by pass 2 Test12= 5.76D-15 2.22D-09 XBig12= 1.85D+00 3.07D-01. 42 vectors produced by pass 3 Test12= 5.76D-15 2.22D-09 XBig12= 1.00D-03 7.51D-03. 39 vectors produced by pass 4 Test12= 5.76D-15 2.22D-09 XBig12= 3.02D-07 1.08D-04. 11 vectors produced by pass 5 Test12= 5.76D-15 2.22D-09 XBig12= 7.11D-11 1.73D-06. 1 vectors produced by pass 6 Test12= 5.76D-15 2.22D-09 XBig12= 6.31D-15 1.43D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 219 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 65.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 88.909 0.000 77.649 0.001 0.001 31.139 126.731 0.000 226.037 0.001 0.002 44.840 (Enter /mnt/data/applications/G09/g09/l716.exe) PT291.200S 2018-01-20T16:21:58.000+01:00 -18.83165 -18.83165 -18.83165 -18.83164 -10.02872 -10.02817 -9.98260 -9.98257 -9.98206 -9.98206 -1.05135 -1.01700 -1.00596 -0.97498 -0.75087 -0.70385 -0.68566 -0.65424 -0.56748 -0.55132 -0.53444 -0.46831 -0.45635 -0.44283 -0.43969 -0.39282 -0.37505 -0.37344 -0.37276 -0.36049 -0.35400 -0.32168 -0.30900 -0.28155 -0.20643 -0.15797 -0.06734 -0.02604 -0.00877 0.00427 0.03688 0.05861 0.07701 0.10113 0.10582 0.11663 0.12244 0.17328 0.17700 0.18489 0.23352 0.26265 0.26395 0.26457 0.27618 0.27667 0.31178 0.31368 0.31576 0.31924 0.33624 0.34446 0.35853 0.36740 0.36926 0.41015 0.41613 0.42241 0.43462 0.45730 0.47704 0.59329 0.62853 0.68768 0.68781 0.69554 0.75202 0.76836 0.78284 0.81457 0.81913 0.84116 0.88244 0.88355 0.91539 0.93828 0.93897 1.07015 1.07912 1.08757 1.15236 1.20235 1.26324 1.38893 1.56910 1.64563 1.72080 1.84380 22.25805 22.30151 22.35043 22.57615 22.58486 22.59628 41.44869 41.47859 41.49622 41.55686 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O C C C C C C H H H H -0.239491 -0.239492 -0.239492 -0.239492 0.204452 0.204454 -0.118770 -0.118770 -0.118771 -0.118770 0.256035 0.256036 0.256036 0.256035 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O O C C C C C C -0.239491 -0.239492 -0.239492 -0.239492 0.204452 0.204454 0.137265 0.137265 0.137265 0.137265 0.00000 -1.23299780e-06 -8.55868028e-07 1.12508608e-04 8.89093569e+01 5.65307195e-06 7.76487205e+01 8.82030634e-04 5.15443443e-04 3.11388343e+01 -27.3189 -9.4095 -0.0004 0.0003 0.0008 9.5738 10.4656 18.5406 179.3208 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 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 -26.2509 -9.4095 179.3208 366.4032 373.4462 390.1346 456.6715 466.4965 480.2153 503.6225 515.0083 675.3195 727.9218 732.9205 788.2294 809.5920 833.3176 835.0738 908.3924 963.7320 975.0487 996.3741 1029.4301 1159.8331 1177.0114 1241.7949 1255.6782 1328.5009 1330.7518 1647.7475 1657.3679 1757.7814 3227.1374 3227.3203 3256.2812 3256.5656 5.7739 4.0624 7.9501 6.5795 11.3579 7.2027 9.3336 5.7785 7.2065 11.9112 9.4357 11.3788 1.2691 1.2703 8.1761 8.1724 1.1863 1.1915 5.7619 5.3008 4.2936 7.6689 10.4552 2.7464 4.5180 1.2482 1.7003 1.2794 1.4139 6.9118 7.2770 11.3767 1.0878 1.0880 1.1048 1.1048 0.0023 0.0002 0.1506 0.5204 0.9333 0.6459 1.1469 0.7409 0.9791 1.7800 1.4745 3.0575 0.3962 0.4020 2.9930 3.1560 0.4854 0.4896 2.8013 2.9007 2.4051 4.4857 6.5280 2.1768 3.6877 1.1340 1.5796 1.3304 1.4752 11.0567 11.7772 20.7107 6.6748 6.6765 6.9023 6.9035 0.0000 21.2696 0.0000 14.2378 7.1214 0.0000 0.0000 0.0000 0.0000 1.7519 0.0000 0.0000 0.0000 157.2431 0.0000 1.4448 0.0000 0.0000 113.8560 126.4230 0.0000 0.0000 6.3288 181.6744 0.0000 0.0000 446.6818 0.0435 0.0000 125.0946 0.0000 0.0000 6.5664 0.0020 7.3808 0.0009 8 8 8 8 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 0.26 0.00 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