Gaussian 09 GINC-KIMIK2028 CBGUSER 000079747 EM64L-G09RevD.01 12-Jun-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 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,10,7,8,12,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8338.inp" -scrdir="/scratch/" chk=000079747.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 000079747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 12 13 13 13 6 12 11 12 11 21 22 6 7 11 8 9 14 10 15 10 16 17 13 18 19 20 1.363 1.4039 1.2426 1.2238 1.3909 1.0151 1.0145 1.395 1.3949 1.4562 1.3949 1.395 1.087 1.3949 1.0867 1.3948 1.086 1.086 1.5 1.0927 1.0937 1.0928 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 11 11 21 6 6 7 1 1 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 4 1 1 3 12 12 12 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 21 22 22 7 11 11 5 8 8 9 14 14 10 15 15 10 16 16 9 17 17 4 5 5 3 13 13 18 19 20 19 20 20 114.042 122.0823 120.958 116.9597 119.9934 120.8832 119.1234 120.8801 119.1226 119.9973 119.9993 120.6865 119.3142 120.0101 120.4212 119.5686 120.0071 119.9954 119.9975 119.9928 120.0089 119.9983 120.9924 121.3374 117.6642 125.8313 109.9563 124.2124 109.7408 109.378 109.7037 108.6438 110.6764 108.6689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 21 21 22 22 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 14 14 6 6 15 15 7 7 16 16 1 1 1 3 3 3 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 12 6 6 12 12 11 11 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 13 5 8 3 13 2 5 2 5 1 8 1 8 9 14 9 14 2 4 2 4 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 18 19 20 18 19 20 90.0636 -90.0106 -0.0979 179.9991 179.4861 0.3653 -0.4427 -179.5634 179.925 -0.0002 -0.0159 -179.941 -0.0054 179.9926 179.9365 -0.0655 -89.1709 89.9466 90.8877 -89.9947 -179.9218 0.0115 0.0046 179.938 0.0065 -179.996 -179.9915 0.006 -0.0035 179.9808 -179.9374 0.0469 -0.0021 -179.9864 -179.9996 0.0161 -60.5925 -179.6874 61.2093 119.5026 0.4076 -118.6957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 108 132 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 22 22 22 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= 24171 LenC2= 4408 LenP2D= 15386. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.53D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00123 0.00333 0.00807 0.01706 0.01833 0.01938 0.01999 0.02149 0.02158 0.02162 0.02180 0.02190 0.02244 0.02324 0.03045 0.04799 0.05202 0.06944 0.07448 0.13321 0.15112 0.15929 0.15984 0.16001 0.16007 0.16087 0.16336 0.16681 0.19168 0.21548 0.22010 0.23413 0.24881 0.24994 0.25380 0.26641 0.28074 0.30658 0.32648 0.34360 0.34516 0.34546 0.35171 0.35268 0.35312 0.35493 0.37305 0.38223 0.42709 0.43238 0.45148 0.45217 0.45384 0.46515 0.46938 0.47292 0.48982 0.52779 0.86473 0.91316 RFO step: Lambda=-7.24462103D-08. 1 2 0.00059312 0.00000034 0.00000029 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.68500 2.71816 2.39750 2.34264 2.62429 1.92365 1.92692 2.68503 2.68370 2.85137 2.66021 2.66622 2.07150 2.66757 2.06738 2.67193 2.06907 2.06939 2.84358 2.08191 2.07836 2.08818 2.06102 2.13554 2.05664 2.08285 2.05847 2.10969 2.11474 2.08609 2.07574 2.11890 2.11412 2.08456 2.08361 2.08989 2.07458 2.11872 2.09142 2.09377 2.09794 2.09344 2.09062 2.09907 2.11556 2.15633 2.01126 2.13851 1.90309 2.24157 1.93825 1.92385 1.87118 1.93445 1.88503 1.90940 1.54188 -1.67389 0.28555 -2.86168 2.98024 -0.17068 -0.02349 3.10877 3.08296 0.01744 -0.08384 3.13382 -0.00938 3.08648 -3.12569 -0.02983 -0.58575 2.56541 2.52982 -0.60220 -3.07776 0.06735 -0.01180 3.13331 -0.00417 3.12635 -3.10006 0.03046 -0.00228 -3.13252 3.13571 0.00547 0.01013 3.14032 -3.12036 0.00983 -0.66493 -2.81574 1.39058 2.47060 0.31978 -1.75708 0.00011 -0.00010 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00005 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00008 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00009 -0.00026 -0.00005 0.00009 -0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00003 -0.00006 -0.00001 -0.00006 -0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00003 -0.00007 -0.00016 0.00011 0.00002 0.00004 0.00003 -0.00007 0.00000 0.00001 -0.00001 -0.00005 -0.00005 0.00010 -0.00003 -0.00006 0.00009 0.00003 0.00004 -0.00007 0.00002 0.00009 -0.00011 0.00008 -0.00005 -0.00003 0.00007 0.00021 -0.00029 0.00009 -0.00009 0.00004 -0.00008 0.00010 -0.00005 0.00047 0.00044 -0.00003 -0.00014 -0.00023 -0.00023 0.00004 0.00004 -0.00010 -0.00007 -0.00008 -0.00005 0.00011 0.00021 0.00009 0.00019 0.00006 0.00006 0.00008 0.00008 0.00000 0.00003 -0.00003 0.00000 -0.00004 0.00003 -0.00015 -0.00007 0.00010 0.00007 0.00007 0.00004 -0.00006 -0.00003 -0.00014 -0.00011 0.00007 0.00018 0.00026 -0.00004 0.00007 0.00016 0.00026 -0.00019 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00005 0.00001 0.00004 -0.00010 0.00005 0.00001 0.00006 0.00001 -0.00001 0.00000 0.00001 0.00006 -0.00001 0.00003 0.00002 -0.00019 0.00006 0.00006 -0.00009 -0.00008 0.00005 0.00002 -0.00014 0.00001 0.00014 0.00001 0.00005 -0.00007 -0.00006 0.00013 -0.00007 0.00000 0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00005 -0.00002 -0.00003 0.00007 -0.00003 -0.00001 0.00000 -0.00003 0.00000 0.00035 0.00036 0.00024 0.00044 0.00011 0.00018 -0.00016 -0.00009 0.00002 0.00003 -0.00023 -0.00023 -0.00007 -0.00007 0.00018 0.00018 0.00025 0.00018 -0.00001 -0.00008 0.00001 -0.00005 0.00000 -0.00006 0.00009 -0.00001 0.00009 -0.00002 0.00002 0.00000 0.00009 0.00006 -0.00007 -0.00004 0.00003 0.00006 0.00009 0.00006 0.00008 0.00030 0.00027 0.00029 0.00035 -0.00045 -0.00005 0.00011 -0.00002 0.00001 0.00000 -0.00007 0.00001 0.00004 -0.00007 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00005 0.00000 0.00001 -0.00001 -0.00027 -0.00011 0.00018 -0.00007 -0.00004 0.00009 -0.00005 -0.00015 0.00001 0.00013 -0.00003 0.00001 0.00003 -0.00009 0.00007 0.00002 0.00003 0.00005 -0.00008 0.00001 0.00007 -0.00008 0.00007 -0.00002 -0.00005 0.00012 0.00019 -0.00031 0.00015 -0.00012 0.00003 -0.00007 0.00007 -0.00005 0.00082 0.00079 0.00021 0.00030 -0.00012 -0.00005 -0.00012 -0.00005 -0.00008 -0.00005 -0.00031 -0.00028 0.00004 0.00015 0.00027 0.00038 0.00032 0.00025 0.00008 0.00001 0.00001 -0.00003 -0.00003 -0.00007 0.00005 0.00002 -0.00006 -0.00008 0.00012 0.00006 0.00015 0.00010 -0.00013 -0.00007 -0.00010 -0.00005 0.00016 0.00024 0.00034 0.00027 0.00034 0.00045 2.68536 2.71771 2.39745 2.34274 2.62427 1.92366 1.92691 2.68495 2.68372 2.85142 2.66014 2.66621 2.07149 2.66757 2.06738 2.67194 2.06906 2.06939 2.84363 2.08191 2.07837 2.08817 2.06075 2.13543 2.05682 2.08278 2.05842 2.10978 2.11469 2.08594 2.07575 2.11903 2.11409 2.08457 2.08364 2.08980 2.07465 2.11874 2.09145 2.09382 2.09786 2.09345 2.09070 2.09899 2.11563 2.15631 2.01121 2.13863 1.90328 2.24126 1.93840 1.92373 1.87121 1.93438 1.88509 1.90935 1.54270 -1.67310 0.28576 -2.86138 2.98012 -0.17073 -0.02361 3.10872 3.08288 0.01739 -0.08415 3.13354 -0.00935 3.08663 -3.12542 -0.02945 -0.58543 2.56566 2.52989 -0.60220 -3.07775 0.06732 -0.01183 3.13324 -0.00412 3.12638 -3.10012 0.03038 -0.00216 -3.13246 3.13587 0.00557 0.01001 3.14025 -3.12046 0.00978 -0.66477 -2.81550 1.39093 2.47086 0.32013 -1.75663 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000113 0.000020 0.002797 0.000593 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.870504e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 5 6 7 7 8 8 9 9 10 12 13 13 13 6 12 11 12 11 21 22 6 7 11 8 9 14 10 15 10 16 17 13 18 19 20 1.4208 1.4384 1.2687 1.2397 1.3887 1.018 1.0197 1.4209 1.4202 1.5089 1.4077 1.4109 1.0962 1.4116 1.094 1.4139 1.0949 1.0951 1.5048 1.1017 1.0998 1.105 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 11 11 21 6 6 7 1 1 5 5 5 9 6 6 10 7 7 10 8 8 9 2 2 4 1 1 3 12 12 12 18 18 19 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 21 22 22 7 11 11 5 8 8 9 14 14 10 15 15 10 16 16 9 17 17 4 5 5 3 13 13 18 19 20 19 20 20 118.0876 122.3573 117.8371 119.3388 117.9415 120.8766 121.1658 119.524 118.9311 121.4042 121.1302 119.4364 119.3822 119.7416 118.8646 121.3935 119.8297 119.964 120.2032 119.9451 119.784 120.2677 121.2126 123.5483 115.2367 122.5278 109.0389 128.4323 111.0535 110.2287 107.2105 110.836 108.0041 109.4004 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 21 21 22 22 7 7 11 11 6 6 11 11 6 6 7 7 1 1 5 5 5 5 14 14 6 6 15 15 7 7 16 16 1 1 1 3 3 1 1 1 1 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 12 6 6 12 12 11 11 11 11 6 6 6 6 7 7 7 7 11 11 11 11 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 13 5 8 3 13 2 5 2 5 1 8 1 8 9 14 9 14 2 4 2 4 10 15 10 15 10 16 10 16 9 17 9 17 8 17 8 17 18 19 20 18 19 88.3431 -95.907 16.3609 -163.9621 170.7551 -9.7792 -1.3461 178.1196 176.6407 0.999 -4.8036 179.5547 -0.5377 176.8424 -179.089 -1.7089 -33.561 146.9874 144.9479 -34.5038 -176.3427 3.8586 -0.6758 179.5255 -0.2389 179.1268 -177.6204 1.7454 -0.1304 -179.4802 179.6631 0.3132 0.5807 179.9273 -178.7835 0.5631 -38.0974 -161.33 79.6746 141.5549 18.3223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,7,8,12,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.395421 0.000000 2.340939 3.457398 0.000000 3.461860 2.293195 4.810684 0.000000 2.399106 2.355164 3.325969 2.436350 0.000000 1.363014 3.235282 2.687480 3.299904 1.395026 0.000000 3.667298 3.222930 4.317970 3.276470 1.394901 2.416067 0.000000 2.377841 4.497387 3.311593 4.543249 2.416104 1.394889 2.789725 0.000000 4.152673 4.488651 4.731684 4.526339 2.416132 2.789769 1.395018 2.415823 0.000000 3.653503 5.006789 4.307026 5.043918 2.789994 2.416127 2.416125 1.394871 1.394782 0.000000 2.843149 1.242644 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AuxInfo=1/0/N:13,9,10,7,8,12,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822393 0.000000 2.350180 3.337258 0.000000 4.144323 2.316069 5.238842 0.000000 2.455060 2.449937 3.544397 2.447864 0.000000 1.420843 3.015794 2.800749 3.693767 1.420856 0.000000 3.736831 3.656671 4.596411 2.929367 1.420153 2.434473 0.000000 2.436319 4.398766 3.431454 4.864665 2.466774 1.407721 2.820402 0.000000 4.235112 4.862571 5.007446 4.312837 2.465611 2.815761 1.410902 2.446311 0.000000 3.728899 5.161614 4.517552 5.113490 2.848442 2.438434 2.444269 1.411616 1.413923 0.000000 2.897911 1.268702 3.855304 1.388713 1.508882 2.548729 2.551759 3.848384 3.851136 4.357246 0.000000 1.438388 2.878271 1.239669 4.804878 3.298236 2.451980 4.574330 3.342640 5.112193 4.610204 3.445810 0.000000 2.396950 3.335024 2.473885 5.415710 4.437919 3.711153 5.814917 4.669146 6.475194 5.992417 4.194593 1.504758 0.000000 4.628032 3.917225 5.374957 2.667804 2.179136 3.430571 1.096191 3.915919 2.170235 3.433871 2.760533 5.380554 6.539763 0.000000 2.639697 5.074161 3.504673 5.801186 3.445935 2.159964 3.914155 1.094011 3.447155 2.190532 4.708162 3.390754 4.601034 5.009632 0.000000 5.330013 5.791266 5.997502 4.980746 3.454000 3.910540 2.175448 3.439690 1.094902 2.180733 4.725844 6.180204 7.557843 2.495762 4.357385 0.000000 4.607752 6.235727 5.263639 6.182860 3.943507 3.429851 3.438676 2.174296 2.181566 1.095073 5.452285 5.434001 6.813300 4.339963 2.525516 2.516713 0.000000 2.514216 3.982316 3.270905 5.806594 4.805211 3.933795 6.177510 4.769081 6.748821 6.148900 4.669768 2.160816 1.101699 6.965767 4.559746 7.843682 6.909949 0.000000 3.333919 4.126692 2.675363 6.333345 5.323639 4.568512 6.655166 5.403379 7.259738 6.719350 5.087826 2.149039 1.099821 7.373951 5.229150 8.324416 7.475237 1.812544 0.000000 2.782579 2.724609 3.034587 4.833773 4.369802 3.980903 5.775429 5.156145 6.646625 6.386246 3.756043 2.114082 1.105018 6.348208 5.287307 7.709515 7.307965 1.785319 1.799459 0.000000 4.591359 3.236011 5.873936 1.017953 2.632343 3.918512 2.687667 4.888690 3.969855 4.908987 2.116107 5.449757 6.161952 2.276482 5.877872 4.496823 5.919367 6.454152 7.124385 5.670392 0.000000 4.789962 2.529087 5.762165 1.019681 3.380373 4.549507 3.921596 5.795428 5.317078 6.114265 2.071411 5.291229 5.680325 3.565791 6.688753 5.957235 7.189919 6.104248 6.548788 4.929051 1.758735 0.000000 1.0872002 0.7296586 0.4829847 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 24171 LenC2= 4384 LenP2D= 15265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.90D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.680270794694 -627.435037396366 0.245233398328 -627.876709587600 -0.441672191234 -627.959724973165 -0.083015385564 -627.979284883040 -0.019559909876 -628.002562979036 -0.023278095995 -628.003900360812 -0.001337381776 -628.004012885046 -0.000112524234 -628.004028444856 -0.000015559809 -628.004029819228 -0.000001374372 -628.003951469650 0.000078349578 -628.003951523438 -0.000000053788 -628.003951643127 -0.000000119689 -628.003951731127 -0.000000088000 -628.003951753666 -0.000000022540 -628.003951754054 -0.000000000388 -628.003951754082 -0.000000000028 -628.003951754111 -0.000000000029 -628.003951754101 0.000000000010 -628.003951754 19 6.258908244120e+02 -3.028925393162e+03 9.948826130886e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.03175185e-01 3.48834730e-02 1.88696900e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.029596712 -0.003936310 0.013410410 0.018661307 -0.012332104 -0.029467808 -0.017016978 0.005977852 -0.022434662 -0.007386112 0.006066100 0.004421262 -0.010413948 0.004709229 0.009139660 -0.041627067 0.008639622 -0.004480689 -0.009813927 -0.002221854 -0.002260724 0.001769862 0.010005038 0.002834029 -0.011480899 -0.000349441 -0.004691765 -0.004474795 0.008553465 0.001352306 0.011182537 -0.025247647 0.019582510 0.035478049 -0.001978849 0.007726293 0.002330046 0.000973258 -0.002645468 -0.000354021 -0.005799651 -0.001477133 0.005105089 0.003449272 0.001941989 -0.005882788 0.000060896 -0.002093833 -0.002592938 0.005639598 0.000399217 0.001858914 0.001359759 0.008346089 0.001763718 0.000576745 -0.003626776 0.001901988 -0.004306518 0.006603154 -0.002624512 0.003551109 0.002469960 0.004019760 -0.003389569 -0.005048018 0.041627067 0.011521282 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -628.023066272490 -628.023132027704 -0.000065755214 -628.023128950029 0.000003077675 -628.023132784675 -0.000003834646 -628.023119441195 0.000013343480 -628.023119465801 -0.000000024606 -628.023119623889 -0.000000158089 -628.023119672597 -0.000000048708 -628.023119694548 -0.000000021951 -628.023119695883 -0.000000001335 -628.023119695929 -0.000000000046 -628.023119695942 -0.000000000013 -628.023119695943 -0.000000000001 -628.023119696 13 6.250791238689e+02 -3.007855277074e+03 9.850107135830e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 V V V V V -18.801703 -18.758048 -18.740726 -14.030200 -10.029437 -10.017076 -9.980298 -9.936946 -9.929754 -9.926582 -9.923642 -9.922218 -9.897559 -1.005539 -0.952959 -0.935996 -0.836396 -0.794276 -0.707726 -0.703451 -0.669373 -0.600147 -0.575946 -0.551555 -0.522504 -0.498153 -0.466559 -0.436464 -0.433629 -0.423074 -0.408793 -0.402698 -0.397001 -0.370022 -0.364898 -0.355523 -0.348624 -0.339370 -0.331140 -0.321280 -0.314992 -0.260269 -0.246151 -0.239620 -0.236066 -0.221951 -0.209571 -0.079125 -0.054162 -0.039028 -0.004782 0.051731 0.065108 0.083600 0.101243 0.108881 0.124434 0.127827 0.131877 0.143332 0.151349 0.166999 0.171310 0.179716 0.193014 0.196699 0.223655 0.230050 0.242115 0.246951 0.259579 0.262107 0.272681 0.278350 0.284704 0.301456 0.328297 0.339343 0.342497 0.352171 0.361020 0.365128 0.375452 0.387071 0.394521 0.399423 0.412030 0.420130 0.427332 0.439648 0.448165 0.459308 0.495483 0.497652 0.514711 0.526596 0.536062 0.549003 0.597273 0.604215 0.624312 0.636398 0.680801 0.687863 0.690572 0.696986 0.699051 0.751520 0.807503 0.816890 0.838356 0.883376 0.904071 0.915154 0.922771 0.939696 0.951993 0.963945 0.981291 1.007748 1.029939 1.079434 1.086844 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1.931506 2.044786 1.913765 2.204610 2.029853 1.741227 1.900489 1.949534 2.348825 2.635528 2.744606 2.093589 2.207476 2.746348 2.035259 2.126234 3.135348 2.136779 2.426348 2.600723 2.411052 2.520115 2.473118 2.330296 2.630699 2.780592 2.714239 2.687828 2.843022 2.941019 2.941279 3.007259 2.898331 2.863500 2.865420 2.937242 2.868526 2.889048 2.940994 2.617276 2.677064 2.661102 2.791777 2.925984 2.595354 2.724695 2.817588 3.402076 2.894109 5.248587 5.093116 5.402520 57.410350 57.405361 57.404904 57.400002 57.405184 57.386858 57.396241 57.396187 57.383100 80.074632 105.842443 105.848052 105.841976 6.250791238689D+02 PT2398.500S 2017-06-12T05:36:15.000+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 O O O N C C C C C C C C C H H H H H H H H H -0.264095 -0.225240 -0.175746 -0.606651 0.226713 0.229682 -0.366441 -0.333590 -0.232886 -0.210823 0.085805 0.243832 -0.759010 0.258634 0.250268 0.238498 0.238599 0.242956 0.252329 0.253724 0.321728 0.331715 0.00000 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-0.358931 -0.335309 -0.243699 -0.205576 0.164064 0.273728 -0.752841 0.245103 0.253699 0.234019 0.235898 0.242571 0.238937 0.283647 0.326053 0.336243 0.00000 -1.37224107e+00 -5.24971779e-01 1.15768605e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4879 -1.3343 2.9425 4.7544 -63.0865 -61.0783 -82.0411 4.1500 3.9121 -2.1728 5.6488 7.6570 -13.3058 4.1500 3.9121 -2.1728 -18.3848 -45.9285 -13.9343 -30.2757 4.0464 -1.7220 -12.4671 -17.9324 15.1975 8.3598 -1536.0702 -842.5058 -238.6343 7.9829 53.9659 -11.9397 0.3434 33.1580 60.6460 -445.4648 -356.5288 -218.2510 15.9831 4.5341 -1.8647 0 -628.0231197 3.389E-9 4.009E-5 4.1997533,5.6927942,-9.8925476,3.0854069,2.9085667,-1.6154401 C01[X(C9H9N1O3)] -1.3722411 -0.5249718 1.157686 @ 0.000192983 0.000018090 0.000006601 0.000001612 0.000007667 0.000015101 0.000009684 -0.000000413 -0.000019898 0.000031462 0.000024459 0.000000438 0.000029201 0.000008184 0.000029852 -0.000175379 0.000012819 -0.000074677 0.000024681 -0.000017137 -0.000002914 0.000070062 -0.000034183 0.000004771 -0.000007639 0.000007032 0.000004845 -0.000022855 -0.000009057 -0.000010147 -0.000015856 -0.000012956 -0.000030745 -0.000114964 0.000000450 0.000063361 -0.000000687 -0.000007259 0.000016417 -0.000005694 -0.000001698 0.000008011 -0.000012355 0.000008486 -0.000000474 0.000000394 -0.000000275 0.000001183 -0.000004194 -0.000003680 -0.000004356 0.000006352 0.000005419 -0.000006715 -0.000000615 0.000006414 -0.000008949 0.000002973 0.000003613 -0.000006422 0.000000565 -0.000007372 0.000004639 -0.000009730 -0.000008603 0.000010078 170.10119999999995 AuxInfo=1/0/N:13,9,10,7,8,12,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000079747 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,9,10,7,8,12,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10361.inp" -scrdir="/scratch/" chk=000079747-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 000079747 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000175 0.000047 0.011798 0.005410 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.441061e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 769.7423072963 148 348 148 47 47 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 22 22 22 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,7,8,12,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.822393 0.000000 2.350179 3.337258 0.000000 4.144323 2.316069 5.238841 0.000000 2.455060 2.449937 3.544397 2.447864 0.000000 1.420842 3.015795 2.800749 3.693767 1.420856 0.000000 3.736831 3.656671 4.596411 2.929368 1.420154 2.434474 0.000000 2.436319 4.398766 3.431454 4.864665 2.466774 1.407721 2.820402 0.000000 4.235112 4.862572 5.007446 4.312838 2.465612 2.815762 1.410903 2.446311 0.000000 3.728898 5.161614 4.517552 5.113491 2.848442 2.438433 2.444269 1.411615 1.413923 0.000000 2.897912 1.268702 3.855304 1.388712 1.508882 2.548730 2.551758 3.848384 3.851137 4.357246 0.000000 1.438388 2.878272 1.239669 4.804879 3.298236 2.451980 4.574331 3.342640 5.112194 4.610205 3.445811 0.000000 2.396950 3.335024 2.473885 5.415710 4.437919 3.711153 5.814917 4.669146 6.475194 5.992417 4.194594 1.504758 0.000000 4.628032 3.917225 5.374956 2.667804 2.179135 3.430571 1.096190 3.915918 2.170236 3.433871 2.760532 5.380554 6.539762 0.000000 2.639697 5.074162 3.504674 5.801187 3.445936 2.159964 3.914156 1.094012 3.447155 2.190532 4.708163 3.390755 4.601034 5.009632 0.000000 5.330013 5.791267 5.997501 4.980747 3.454000 3.910540 2.175448 3.439689 1.094902 2.180733 4.725844 6.180204 7.557843 2.495763 4.357385 0.000000 4.607751 6.235728 5.263639 6.182860 3.943507 3.429851 3.438676 2.174296 2.181565 1.095073 5.452285 5.434001 6.813299 4.339963 2.525516 2.516713 0.000000 2.514217 3.982316 3.270905 5.806594 4.805212 3.933795 6.177511 4.769082 6.748822 6.148900 4.669769 2.160817 1.101699 6.965767 4.559746 7.843682 6.909950 0.000000 3.333920 4.126692 2.675363 6.333345 5.323639 4.568512 6.655166 5.403379 7.259739 6.719350 5.087827 2.149039 1.099821 7.373951 5.229151 8.324416 7.475237 1.812544 0.000000 2.782579 2.724609 3.034586 4.833773 4.369801 3.980903 5.775429 5.156145 6.646625 6.386245 3.756043 2.114082 1.105018 6.348207 5.287307 7.709515 7.307965 1.785320 1.799459 0.000000 4.591359 3.236011 5.873936 1.017953 2.632342 3.918512 2.687666 4.888689 3.969855 4.908986 2.116106 5.449757 6.161952 2.276481 5.877872 4.496822 5.919366 6.454152 7.124385 5.670391 0.000000 4.789963 2.529087 5.762165 1.019681 3.380373 4.549508 3.921596 5.795428 5.317078 6.114265 2.071411 5.291230 5.680326 3.565791 6.688754 5.957235 7.189920 6.104249 6.548788 4.929052 1.758735 0.000000 C9H9NO3 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 0 170.10119999999995 AuxInfo=1/0/N:13,9,10,7,8,12,5,6,11,4,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s6;s7;s8s9;s2s4s5;s1s3;s12;s7;s8;s9;s10;s13;s13;s13;s4;s4;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.0872001 0.7296585 0.4829846 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= 24171 LenC2= 4384 LenP2D= 15265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.90D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 146 146 146 146 146 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.718329803756 -627.515224702052 0.203105101704 -627.894218118402 -0.378993416349 -627.931352324873 -0.037134206471 -628.017690251524 -0.086337926651 -628.022505024475 -0.004814772951 -628.022929428594 -0.000424404119 -628.023068470444 -0.000139041850 -628.023087990876 -0.000019520431 -628.023089877454 -0.000001886578 -628.023115825096 -0.000025947643 -628.023115917117 -0.000000092021 -628.023115961522 -0.000000044405 -628.023116003442 -0.000000041920 -628.023116021420 -0.000000017978 -628.023116021926 -0.000000000507 -628.023116021962 -0.000000000036 -628.023116021961 0.000000000001 -628.023116022 18 6.250790957783e+02 -3.007855255895e+03 9.850107367983e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 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= 11026 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 2.66D+02 7.33D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.19D+02 2.33D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 5.28D-01 6.49D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 1.97D-04 1.28D-03. 52 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 3.89D-08 2.31D-05. 5 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 7.89D-12 3.28D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 1.56D-15 3.64D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 323 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.885 6.437 123.002 -3.925 1.239 66.034 266.743 9.865 228.257 -7.997 2.399 128.269 (Enter /mnt/data/applications/G09/g09/l716.exe) PT834.300S 2017-06-12T05:39:51.000+02:00 -18.80170 -18.75806 -18.74072 -14.03020 -10.02945 -10.01707 -9.98030 -9.93694 -9.92975 -9.92658 -9.92364 -9.92221 -9.89756 -1.00554 -0.95296 -0.93600 -0.83639 -0.79427 -0.70772 -0.70345 -0.66938 -0.60014 -0.57594 -0.55155 -0.52250 -0.49815 -0.46656 -0.43646 -0.43363 -0.42308 -0.40880 -0.40270 -0.39700 -0.37002 -0.36490 -0.35553 -0.34863 -0.33937 -0.33114 -0.32128 -0.31499 -0.26027 -0.24615 -0.23962 -0.23607 -0.22196 -0.20957 -0.07912 -0.05416 -0.03903 -0.00478 0.05173 0.06511 0.08360 0.10124 0.10888 0.12444 0.12783 0.13187 0.14332 0.15135 0.16698 0.17130 0.17972 0.19302 0.19671 0.22366 0.23005 0.24212 0.24696 0.25957 0.26210 0.27269 0.27833 0.28474 0.30146 0.32832 0.33925 0.34248 0.35218 0.36103 0.36514 0.37545 0.38708 0.39450 0.39942 0.41199 0.42013 0.42732 0.43962 0.44818 0.45931 0.49549 0.49766 0.51470 0.52659 0.53608 0.54900 0.59727 0.60422 0.62434 0.63642 0.68081 0.68783 0.69059 0.69700 0.69908 0.75153 0.80751 0.81691 0.83835 0.88336 0.90408 0.91514 0.92277 0.93970 0.95200 0.96394 0.98128 1.00775 1.02992 1.07943 1.08687 1.09580 1.11339 1.13486 1.15113 1.19848 1.27402 1.28644 1.30128 1.45973 1.66004 1.67571 1.79080 22.25957 22.38385 22.49153 22.54655 22.56171 22.62122 22.65016 22.65357 22.76102 31.43622 41.52896 41.53559 41.57882 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 O O O N C C C C C C C C C H H H H H H H H H -0.304939 -0.270244 -0.199894 -0.626419 0.192631 0.271610 -0.358937 -0.335443 -0.243700 -0.205595 0.164068 0.273504 -0.752790 0.245092 0.253715 0.234009 0.235895 0.242560 0.238935 0.283626 0.326060 0.336254 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.304939 -0.270244 -0.199894 0.035895 0.192631 0.271610 -0.113845 -0.081728 -0.009690 0.030300 0.164068 0.273504 0.012331 0.00000 -1.45189509e+00 5.70897968e-01 -1.03173472e+00 1.42884888e+02 6.43745691e+00 1.23002054e+02 -3.92498197e+00 1.23862459e+00 6.60337412e+01 -7.5327 -0.0010 -0.0009 -0.0005 0.5164 6.2270 33.3290 75.6112 85.5264 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 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 33.2974 75.6094 85.5262 94.6859 124.1967 129.1442 209.9301 244.9024 294.3087 347.3346 390.2719 421.7934 480.7409 502.0345 511.4297 529.9077 541.0200 589.0644 599.4311 639.5950 687.8530 709.6969 744.7610 779.9500 788.1146 863.3877 883.7452 956.1726 987.5237 991.1634 1033.8849 1038.8717 1048.0300 1082.5301 1137.7830 1151.3986 1174.4322 1197.8458 1266.2146 1340.5734 1375.9189 1379.6926 1430.4427 1449.6176 1456.5731 1472.3568 1569.4147 1588.4720 1609.6575 1631.5025 1698.0143 3008.2218 3103.2665 3129.5038 3141.9205 3143.6359 3161.4717 3176.2811 3521.9291 3677.1779 7.0605 4.5688 4.3665 5.0739 1.0885 4.3631 6.0477 5.5798 4.0417 4.3854 4.7849 4.1494 3.5490 1.5238 2.0963 3.6943 3.9656 1.3217 4.6987 4.9836 4.3163 3.2024 4.3628 2.0241 2.6708 5.0675 1.6277 1.3902 2.1620 1.3375 2.2532 1.6431 2.4248 2.5775 1.7676 2.9550 1.0858 2.9678 1.4549 4.1011 1.2483 9.4968 2.2504 1.0583 1.0526 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