Gaussian 09 GINC-KIMIK2106 CBGUSER 000115892 EM64L-G09RevD.01 29-Aug-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 158.09049999999996 0 1 AuxInfo=1/0/N:12,11,10,7,8,5,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s3s4s5;s6;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7735.inp" -scrdir="/scratch/" chk=000115892.chk nprocshared=8 mem=21GB #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 000115892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 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 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 10 10 11 12 12 12 6 20 8 21 9 9 12 16 6 7 9 10 8 13 11 11 14 15 17 18 19 1.3629 0.9726 1.361 0.9725 1.2427 1.3986 1.4453 1.0146 1.3948 1.3949 1.4566 1.3948 1.3948 1.0868 1.3949 1.3948 1.0868 1.0866 1.0924 1.0928 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 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 6 8 9 9 12 6 6 7 1 1 5 5 5 8 2 2 7 3 3 4 6 6 11 8 8 10 4 4 4 17 17 18 1 2 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 12 12 12 20 21 12 16 16 7 9 9 5 10 10 8 13 13 7 11 11 4 5 5 11 14 14 10 15 15 17 18 19 18 19 19 109.0686 109.0208 123.4839 119.9959 116.2757 120.0005 120.8332 119.1662 120.8767 119.1225 120.0007 120.0038 121.5668 118.402 120.0233 119.9865 119.9901 122.6567 120.4164 116.9178 119.9992 120.8039 119.1969 120.0056 120.3329 119.6615 108.5204 108.3062 110.524 109.7411 110.1053 109.6116 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 12 12 16 16 9 9 9 16 16 16 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 13 13 2 2 7 7 6 6 14 14 1 1 2 2 4 4 4 4 4 4 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 10 10 10 10 6 6 8 8 9 9 9 9 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 11 5 10 7 11 3 5 3 5 17 18 19 17 18 19 1 10 1 10 8 13 8 13 3 4 3 4 11 14 11 14 2 11 2 11 10 15 10 15 8 15 8 15 179.9935 0.018 0.1361 -179.859 0.0109 -178.8915 174.1153 -4.787 -150.5776 90.3421 -29.7471 35.116 -83.9643 155.9465 -179.9562 0.0191 0.0396 -179.9851 -0.0099 178.0581 179.9942 -1.9378 -28.9242 150.0041 151.0716 -30.0 179.9613 -0.0292 -0.0144 179.9951 -179.9992 -0.004 1.8722 -178.1326 -179.9961 -0.0081 0.0087 179.9967 0.0005 -179.9876 179.9912 0.0031 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3851 LenP2D= 13573. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 4.18D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00211 0.01024 0.01772 0.01825 0.01940 0.02110 0.02157 0.02159 0.02161 0.02163 0.02180 0.02183 0.02231 0.02365 0.04944 0.07424 0.07893 0.14810 0.15418 0.15815 0.15969 0.15995 0.16021 0.16078 0.16787 0.17358 0.21314 0.22552 0.23188 0.23408 0.24442 0.24980 0.25168 0.26212 0.28073 0.34490 0.34616 0.34665 0.35173 0.35226 0.35451 0.37243 0.39682 0.42311 0.42701 0.44132 0.45237 0.46038 0.46565 0.47006 0.48336 0.51778 0.52349 0.52866 0.53170 0.86555 RFO step: Lambda=-9.13414339D-09. 1 2 3 0.00465344 0.00001396 0.00000000 0.00001194 0.00000021 0.00000021 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.65324 1.86903 2.66319 1.86875 2.39208 2.62932 2.77261 1.92971 2.68100 2.67806 2.86134 2.67716 2.67208 2.07496 2.66803 2.66148 2.07391 2.06631 2.08964 2.08972 2.08256 1.93516 1.93577 2.13214 2.06088 2.08450 2.07650 2.11886 2.08612 2.04897 2.13880 2.09472 2.10722 2.07519 2.10007 2.14908 2.03887 2.09523 2.14461 2.15178 1.98611 2.10637 2.09358 2.08323 2.08618 2.07999 2.11702 1.94418 1.94393 1.87171 1.90224 1.90346 1.89726 3.04516 -0.13652 -0.04877 3.09175 0.01825 3.12127 3.04482 -0.13534 -2.13487 2.02048 -0.05335 1.12325 -1.00459 -3.07842 3.09183 -0.01074 -0.11289 3.06772 0.01896 3.12019 -3.06070 0.04052 -1.03221 2.14813 2.04591 -1.05693 -3.10439 0.03313 -0.00390 3.13362 3.12794 -0.01255 0.02729 -3.11319 3.14033 -0.00157 -0.00231 3.13898 0.01049 -3.13079 -3.12706 0.01485 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00016 -0.00001 0.00001 0.00001 0.00004 -0.00019 0.00000 0.00000 -0.00007 -0.00010 0.00013 -0.00004 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00006 -0.00002 0.00003 -0.00003 0.00001 0.00005 -0.00025 0.00019 -0.00021 0.00012 0.00008 -0.00009 0.00006 0.00004 -0.00003 -0.00003 0.00006 0.00010 -0.00019 0.00009 -0.00010 0.00004 0.00006 0.00000 -0.00001 0.00001 -0.00016 0.00006 0.00009 0.00004 0.00011 -0.00014 -0.00279 -0.00292 -0.00106 -0.00087 0.00042 0.00062 0.00058 0.00079 -0.00347 -0.00346 -0.00337 -0.00363 -0.00362 -0.00353 -0.00012 0.00000 -0.00021 -0.00009 0.00010 0.00019 0.00021 0.00030 -0.00615 -0.00636 -0.00625 -0.00646 0.00002 0.00006 -0.00012 -0.00008 0.00011 -0.00008 0.00001 -0.00018 -0.00021 -0.00012 -0.00003 0.00006 0.00014 0.00004 0.00009 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00005 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00003 -0.00006 -0.00001 0.00001 0.00001 -0.00003 -0.00003 0.00003 0.00000 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00002 0.00004 -0.00004 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00028 -0.00031 0.00027 0.00017 -0.00021 -0.00030 -0.00007 -0.00008 -0.00009 0.00042 0.00040 0.00039 -0.00002 -0.00007 -0.00010 -0.00014 0.00006 0.00006 0.00013 0.00013 -0.00020 -0.00011 -0.00028 -0.00019 -0.00002 0.00001 0.00003 0.00006 -0.00005 -0.00001 -0.00005 -0.00001 0.00001 -0.00002 -0.00002 -0.00005 0.00001 0.00004 -0.00001 0.00002 0.00015 -0.00002 0.00003 0.00001 0.00002 -0.00015 0.00000 0.00000 -0.00008 -0.00010 0.00014 -0.00005 0.00003 -0.00001 0.00001 0.00004 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00008 -0.00002 0.00006 -0.00009 0.00000 0.00006 -0.00024 0.00017 -0.00024 0.00015 0.00008 -0.00011 0.00006 0.00005 -0.00004 -0.00002 0.00006 0.00015 -0.00022 0.00008 -0.00011 0.00007 0.00004 0.00001 0.00000 0.00000 -0.00014 0.00010 0.00005 0.00002 0.00010 -0.00013 -0.00280 -0.00288 -0.00134 -0.00119 0.00068 0.00080 0.00037 0.00048 -0.00354 -0.00354 -0.00347 -0.00322 -0.00322 -0.00314 -0.00014 -0.00006 -0.00031 -0.00023 0.00016 0.00025 0.00034 0.00043 -0.00635 -0.00648 -0.00653 -0.00665 0.00000 0.00007 -0.00009 -0.00002 0.00006 -0.00010 -0.00004 -0.00019 -0.00021 -0.00013 -0.00006 0.00001 0.00015 0.00008 0.00008 0.00001 2.65339 1.86901 2.66322 1.86876 2.39211 2.62917 2.77261 1.92971 2.68093 2.67796 2.86149 2.67711 2.67211 2.07495 2.66803 2.66151 2.07390 2.06631 2.08961 2.08975 2.08256 1.93524 1.93575 2.13219 2.06079 2.08449 2.07656 2.11862 2.08629 2.04873 2.13896 2.09480 2.10711 2.07525 2.10012 2.14904 2.03885 2.09529 2.14476 2.15155 1.98619 2.10626 2.09365 2.08327 2.08618 2.07999 2.11701 1.94404 1.94404 1.87176 1.90226 1.90356 1.89713 3.04236 -0.13939 -0.05011 3.09056 0.01893 3.12207 3.04519 -0.13486 -2.13841 2.01694 -0.05682 1.12004 -1.00781 -3.08156 3.09169 -0.01080 -0.11320 3.06749 0.01912 3.12044 -3.06037 0.04095 -1.03857 2.14165 2.03938 -1.06359 -3.10439 0.03320 -0.00399 3.13360 3.12800 -0.01264 0.02725 -3.11339 3.14012 -0.00171 -0.00236 3.13899 0.01064 -3.13071 -3.12698 0.01486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000004 0.020090 0.004655 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -3.136704e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 10 10 11 12 12 12 6 20 8 21 9 9 12 16 6 7 9 10 8 13 11 11 14 15 17 18 19 1.404 0.989 1.4093 0.9889 1.2658 1.3914 1.4672 1.0212 1.4187 1.4172 1.5142 1.4167 1.414 1.098 1.4119 1.4084 1.0975 1.0934 1.1058 1.1058 1.102 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 8 9 9 12 6 6 7 1 1 5 5 5 8 2 2 7 3 3 4 6 6 11 8 8 10 4 4 4 17 17 18 1 2 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 12 12 12 20 21 12 16 16 7 9 9 5 10 10 8 13 13 7 11 11 4 5 5 11 14 14 10 15 15 17 18 19 18 19 19 110.8764 110.9115 122.1624 118.0796 119.4328 118.9746 121.4016 119.5259 117.3973 122.5444 120.0185 120.7346 118.8996 120.3251 123.1334 116.8187 120.0479 122.8774 123.2877 113.7958 120.6862 119.9532 119.3601 119.5292 119.1747 121.2961 111.3931 111.3791 107.2409 108.9905 109.0601 108.7051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 21 21 12 12 16 16 9 9 9 16 16 16 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 13 13 2 2 7 7 6 6 14 1 1 2 2 4 4 4 4 4 4 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 10 10 10 6 6 8 8 9 9 9 9 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 11 11 11 5 10 7 11 3 5 3 5 17 18 19 17 18 19 1 10 1 10 8 13 8 13 3 4 3 4 11 14 11 14 2 11 2 11 10 15 10 15 8 15 8 174.4748 -7.8219 -2.7943 177.144 1.0455 178.8356 174.4554 -7.7545 -122.3189 115.7648 -3.057 64.3576 -57.5588 -176.3805 177.1487 -0.6153 -6.4683 175.7677 1.0866 178.7737 -175.3654 2.3216 -59.1415 123.0787 117.2219 -60.5579 -177.8684 1.8982 -0.2235 179.5431 179.2176 -0.7188 1.5634 -178.3729 179.9276 -0.0902 -0.1321 179.8501 0.6008 -179.381 -179.1672 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,11,10,7,8,5,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s3s4s5;s6;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513494 0.000000 2.653608 5.904146 0.000000 4.140669 5.050760 2.318695 0.000000 2.398768 3.658632 2.344978 2.433566 0.000000 1.362873 4.150742 2.860031 3.666448 1.394825 0.000000 3.666996 2.386937 3.544733 2.842193 1.394850 2.415936 0.000000 4.152539 1.360970 4.723645 4.213587 2.415985 2.789773 1.394835 0.000000 2.841950 4.846003 1.242749 1.398615 1.456573 2.479872 2.459165 3.741897 0.000000 2.377601 3.658404 4.233974 4.808141 2.415854 1.394752 2.789653 2.416061 3.755432 0.000000 3.653154 2.386555 4.999268 5.027304 2.789585 2.415851 2.415864 1.394904 4.246057 1.394844 0.000000 5.145430 6.421402 2.870969 1.445253 3.797815 4.930692 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.13227 0.85942 0.95207 0.88374 1.18667 0.98323 1.30643 0.37524 0.18406 0.50520 1.13223 0.85950 0.94617 0.88188 1.18108 0.98896 1.31786 0.39061 0.19286 0.52115 1.13248 0.85920 0.97268 0.85354 1.25410 1.10567 1.03272 0.37754 0.29432 0.35060 1.15913 0.83122 0.82265 0.69179 0.96220 1.01395 1.14405 0.12503 0.22604 0.41857 1.17421 0.81386 0.75475 0.39589 0.92102 0.91962 0.82672 -0.07694 -0.20787 0.21830 1.17433 0.81386 0.77233 0.30044 0.91450 0.83864 0.82782 0.05028 -0.02655 0.17691 1.17425 0.81401 0.74053 0.56011 0.91673 0.92869 0.82244 0.12742 0.20236 0.28283 1.17434 0.81401 0.77430 0.25955 0.91038 0.83715 0.83171 -0.03120 -0.06620 0.18448 1.17445 0.81397 0.78974 0.21640 0.91778 0.83378 0.77607 0.09567 0.06508 0.15107 1.17429 0.81411 0.74733 0.51892 0.91278 0.93528 0.80843 0.01495 0.18087 0.27670 1.17431 0.81412 0.75108 0.51911 0.95162 0.90518 0.78758 0.16286 0.05214 0.23393 1.17420 0.81444 0.73616 0.67583 0.78212 0.95613 0.97350 0.07590 0.18832 0.22904 0.51998 0.25713 0.51768 0.25627 0.51449 0.22968 0.50181 0.19580 0.51732 0.27296 0.51654 0.24739 0.50910 0.22341 0.49570 0.15302 0.49456 0.15384 -1.4430 2.8492 -1.7237 3.6293 -73.4071 -53.6218 -72.7778 16.5177 -3.2068 2.3333 -6.8049 12.9804 -6.1755 16.5177 -3.2068 2.3333 11.6055 -8.2593 2.7527 -21.5904 -0.0799 -9.6861 0.3718 -1.1677 -5.2105 -2.4445 -1860.6291 -626.2145 -108.0635 112.9819 -1.8200 9.1393 22.0640 2.4168 -1.3341 -467.2187 -344.5979 -168.2199 6.9969 -7.0760 -10.3114 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,11,10,7,8,5,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s3s4s5;s6;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638567 0.000000 3.088699 5.913659 0.000000 3.856125 5.400393 2.334616 0.000000 2.411910 3.769779 2.449269 2.434885 0.000000 1.404033 4.235364 3.156408 3.562692 1.418727 0.000000 3.707800 2.482737 3.505204 3.048415 1.417169 2.443171 0.000000 4.230099 1.409300 4.733940 4.401415 2.460894 2.827288 1.414006 0.000000 2.857690 5.014222 1.265835 1.391376 1.514158 2.558125 2.532988 3.838527 0.000000 2.473537 3.699161 4.482850 4.767191 2.455773 1.416691 2.814037 2.436597 3.852574 0.000000 3.753567 2.403099 5.133202 5.112578 2.845262 2.455014 2.447862 1.411860 4.357169 1.408393 0.000000 4.925626 6.751434 2.865216 1.467200 3.827515 4.888069 4.441640 5.824714 2.502396 6.168490 6.568718 0.000000 4.581519 2.748705 3.665753 2.891733 2.172110 3.434213 1.098024 2.184699 2.717853 3.911830 3.444570 4.108480 0.000000 2.730113 4.570559 5.242824 5.679275 3.449894 2.182664 3.911446 3.428672 4.737419 1.097467 2.168796 7.035056 5.009285 0.000000 4.654324 2.598442 6.202803 6.180664 3.938571 3.452604 3.432878 2.166582 5.449976 2.186121 1.093442 7.641360 4.340305 2.514616 0.000000 4.092143 4.986962 3.224586 1.021157 2.534294 3.616160 2.864968 4.081800 2.077555 4.632577 4.830922 2.160537 2.719629 5.558174 5.842635 0.000000 5.882080 6.880416 3.648124 2.135193 4.457282 5.668561 4.770545 6.145262 3.250011 6.861713 7.070822 1.105790 4.192161 7.801425 8.113417 2.585839 0.000000 5.167422 7.462284 3.591588 2.135052 4.446338 5.320491 5.169766 6.490373 3.212372 6.607256 7.116906 1.105833 4.945562 7.384911 8.175697 2.548670 1.800410 0.000000 4.881745 7.196022 2.372171 2.079822 4.033472 5.005168 4.801647 6.200371 2.538286 6.358039 6.869160 1.102046 4.530405 7.177925 7.959748 3.006182 1.798107 1.794163 0.000000 0.989049 6.076736 3.985022 4.836233 3.250022 1.984751 4.424338 4.697044 3.835842 2.537091 3.936190 5.895559 5.381720 2.371751 4.670187 5.019660 6.864987 6.083476 5.827903 0.000000 6.087341 0.988902 5.879320 5.205661 3.956248 4.708395 2.548986 1.989702 4.977225 4.421244 3.243815 6.447885 2.393307 5.377002 3.569327 4.803133 6.426556 7.219076 6.921517 6.642842 0.000000 1.4452947 0.6293413 0.4737460 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3839 LenP2D= 13440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.06D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.664761805377 -589.527400140157 0.137361665220 -589.796628180502 -0.269228040345 -589.869698429318 -0.073070248816 -589.919761599507 -0.050063170188 -589.926235109935 -0.006473510428 -589.926679026180 -0.000443916245 -589.926742707356 -0.000063681177 -589.926749141111 -0.000006433754 -589.926779927684 -0.000030786573 -589.926779915581 0.000000012104 -589.926780139628 -0.000000224047 -589.926780164515 -0.000000024887 -589.926780196844 -0.000000032329 -589.926780198469 -0.000000001625 -589.926780198548 -0.000000000079 -589.926780198556 -0.000000000008 -589.926780199 17 5.880738707628e+02 -2.751388880367e+03 8.879825239301e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.67733399e-01 1.12096568e+00 -6.78175248e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.025200841 -0.012205527 -0.001743483 -0.030965000 0.016811149 0.000173877 0.031278557 -0.020726695 0.015465557 -0.015334572 -0.001196954 0.006230460 0.002929775 0.014781236 -0.003647602 -0.009755310 -0.003907747 0.001932394 -0.008289674 0.000297820 -0.001039619 0.012260359 -0.011118234 -0.000634903 0.010197811 0.015397931 -0.009794735 -0.012160159 0.007368722 0.000166442 -0.014534027 -0.006038374 -0.001883285 0.000481885 -0.001579007 -0.001882636 0.005844246 0.004878762 0.002353799 -0.002761641 -0.006518798 -0.000940854 -0.005188991 0.002461211 0.000138175 -0.005041401 -0.000034036 -0.003309584 0.005276743 0.006786073 0.001196725 0.011609451 -0.001957678 -0.005726295 0.002062866 -0.003740784 0.003297064 -0.007073612 -0.014987906 -0.002489404 0.003961851 0.015228837 0.002137906 0.031278557 0.010188220 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -589.943537067152 -589.943717710006 -0.000180642854 -589.943716327759 0.000001382248 -589.943718445708 -0.000002117949 -589.943754382392 -0.000035936684 -589.943753699289 0.000000683102 -589.943754563233 -0.000000863944 -589.943754566105 -0.000000002872 -589.943754585534 -0.000000019429 -589.943754585807 -0.000000000273 -589.943754585829 -0.000000000022 -589.943754585836 -0.000000000006 -589.943754586 12 5.872054143427e+02 -2.723579485881e+03 8.746568574703e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418832. IVT= 77656 IEndB= 77656 NGot= 2818572288 MDV= 2772496197 LenX= 2772496197 LenY= 2772476712 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= 9591 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 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 -18.797062 -18.793444 -18.726502 -14.026442 -9.999180 -9.974981 -9.973236 -9.926800 -9.925140 -9.922735 -9.920976 -9.916788 -0.974329 -0.973231 -0.939098 -0.838971 -0.786513 -0.706329 -0.679489 -0.644098 -0.590977 -0.567366 -0.529726 -0.509871 -0.505244 -0.457306 -0.438257 -0.411462 -0.403415 -0.397246 -0.389367 -0.371035 -0.357100 -0.346424 -0.339058 -0.334627 -0.321582 -0.313362 -0.304868 -0.265177 -0.241344 -0.212445 -0.198456 -0.185641 -0.059177 -0.030992 -0.005327 0.020651 0.037410 0.060319 0.077852 0.092096 0.109727 0.122901 0.134310 0.146568 0.151961 0.160924 0.171979 0.177008 0.196314 0.218663 0.230480 0.244170 0.250949 0.255844 0.260444 0.279894 0.285620 0.295842 0.320322 0.327285 0.333510 0.355741 0.360575 0.372888 0.380125 0.386357 0.400017 0.404145 0.414532 0.433501 0.441421 0.453789 0.465683 0.494085 0.500292 0.507072 0.536743 0.567039 0.582005 0.606085 0.621316 0.638856 0.644368 0.683005 0.695189 0.707694 0.720601 0.767003 0.775556 0.817192 0.828306 0.846389 0.872786 0.884532 0.905800 0.914380 0.931206 0.955974 0.982209 1.019588 1.047542 1.056208 1.088739 1.096791 1.114418 1.147837 1.170646 1.195062 1.276894 1.335853 1.411559 1.669115 1.710155 1.755668 22.257250 22.502056 22.541060 22.554662 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2.804666 2.876922 2.970132 2.884534 3.022337 2.830566 2.716981 2.875843 2.907287 2.717554 2.902244 2.792730 2.641814 2.626705 2.732216 2.762977 2.755184 2.733250 2.821531 2.752242 3.581077 2.923006 5.008541 5.162783 5.129010 57.409566 57.407673 57.393178 57.401776 57.400810 57.397840 57.395223 57.383725 80.074702 105.847843 105.843874 105.844529 5.872054143427D+02 PT1266.800S 2017-08-29T01:36:38.000+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 O O O N C C C C C C C C H H H H H H H H H -0.368336 -0.412296 -0.232869 -0.394618 0.260443 0.157444 -0.569358 0.311476 0.166006 -0.383653 -0.351922 -0.605637 0.222892 0.226042 0.255827 0.302394 0.209728 0.236067 0.267487 0.351285 0.351596 0.00000 -9.97498 -9.97324 -9.92680 -9.92514 -9.92273 -9.92098 -9.91679 -0.97433 -0.97323 -0.93910 -0.83897 -0.78651 -0.70633 -0.67949 -0.64410 -0.59098 -0.56737 -0.52973 -0.50987 -0.50524 -0.45731 -0.43826 -0.41146 -0.40341 -0.39725 -0.38937 -0.37104 -0.35710 -0.34642 -0.33906 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0.76812 0.36615 0.88852 0.82095 0.82702 0.04020 0.01457 0.18012 1.17431 0.81407 0.74181 0.55801 0.90149 0.92158 0.81348 0.10386 0.22165 0.27861 1.17444 0.81407 0.77192 0.30319 0.88352 0.82491 0.82712 -0.04416 -0.04570 0.18993 1.17452 0.81401 0.78766 0.26432 0.89604 0.78447 0.80694 0.10323 0.11800 0.08777 1.17433 0.81415 0.74601 0.52678 0.89859 0.92697 0.80618 0.01794 0.15931 0.27448 1.17435 0.81414 0.75150 0.53822 0.94558 0.89271 0.78612 0.15117 0.04642 0.23211 1.17423 0.81447 0.73186 0.69297 0.76882 0.95194 0.97191 0.07642 0.20054 0.22055 0.51244 0.24119 0.51277 0.26476 0.51063 0.23468 0.49494 0.18800 0.51138 0.26541 0.51092 0.26187 0.50259 0.22038 0.48487 0.15856 0.48516 0.16124 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.408621 -0.437171 -0.249180 -0.375013 0.231557 0.106030 -0.528860 0.300754 0.163035 -0.344724 -0.332323 -0.603711 0.246376 0.222472 0.254689 0.317061 0.223216 0.227211 0.277034 0.356563 0.353605 0.00000 -3.56178536e-01 7.59778146e-01 -1.15605765e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9053 1.9312 -2.9384 3.6309 -72.0952 -52.6064 -74.5265 12.4569 -6.6404 3.7923 -5.6858 13.8030 -8.1171 12.4569 -6.6404 3.7923 26.5470 -24.8006 -13.8795 -20.5067 -4.7157 -21.6141 -3.3591 -0.1154 -4.4650 -5.6606 -1955.4643 -545.9781 -182.2598 116.7575 -25.2460 -21.9295 28.1494 -16.9887 -17.3203 -459.1814 -385.2958 -161.4132 5.6298 -11.7120 0.8922 0 -589.9437546 5.333E-9 6.77E-6 -4.2272871,10.2621818,-6.0348947,9.2614045,-4.9369851,2.8194791 C01 [X(C8H9N1O3)] -0.3561785 0.7597781 -1.1560576 @ -0.000000689 0.000004107 -0.000013268 -0.000004977 0.000006187 -0.000015701 0.000000666 0.000003179 -0.000000942 0.000007766 0.000026002 -0.000007392 0.000006592 0.000004993 0.000002933 -0.000004670 -0.000008346 0.000004063 -0.000002564 0.000002118 -0.000006067 0.000002139 -0.000013019 0.000002421 -0.000005307 -0.000009022 0.000013469 0.000008708 -0.000003719 -0.000004496 -0.000002268 0.000005078 0.000005738 -0.000009858 -0.000007906 -0.000007544 -0.000003668 -0.000001434 0.000002481 0.000000335 -0.000000946 0.000002905 0.000000185 -0.000005744 0.000001989 0.000001569 -0.000007959 -0.000004071 0.000000544 0.000004560 -0.000002537 0.000001571 0.000000585 0.000000707 0.000002682 0.000005881 0.000004412 0.000003118 -0.000001662 0.000011571 -0.000001876 -0.000002933 0.000009331 158.09049999999996 AuxInfo=1/0/N:12,11,10,7,8,5,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s3s4s5;s6;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000115892 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:12,11,10,7,8,5,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s3s4s5;s6;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31268.inp" -scrdir="/scratch/" chk=000115892-Freq.chk nprocshared=8 mem=21GB #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 000115892 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 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 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 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 (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| 0.000021 0.000009 0.021079 0.005480 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.687591e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 671.7734617868 138 324 138 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,11,10,7,8,5,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s3s4s5;s6;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.638568 0.000000 3.088698 5.913659 0.000000 3.856124 5.400393 2.334615 0.000000 2.411910 3.769779 2.449269 2.434884 0.000000 1.404034 4.235364 3.156408 3.562691 1.418727 0.000000 3.707800 2.482737 3.505204 3.048416 1.417169 2.443170 0.000000 4.230098 1.409300 4.733939 4.401414 2.460894 2.827288 1.414005 0.000000 2.857689 5.014223 1.265835 1.391375 1.514158 2.558124 2.532989 3.838528 0.000000 2.473537 3.699162 4.482849 4.767191 2.455774 1.416691 2.814037 2.436597 3.852575 0.000000 3.753567 2.403099 5.133203 5.112578 2.845263 2.455014 2.447861 1.411860 4.357169 1.408394 0.000000 4.925626 6.751434 2.865216 1.467200 3.827515 4.888069 4.441640 5.824713 2.502396 6.168490 6.568719 0.000000 4.581520 2.748705 3.665753 2.891733 2.172110 3.434213 1.098024 2.184700 2.717853 3.911831 3.444571 4.108480 0.000000 2.730113 4.570559 5.242824 5.679275 3.449894 2.182664 3.911446 3.428672 4.737419 1.097467 2.168797 7.035056 5.009286 0.000000 4.654324 2.598442 6.202803 6.180664 3.938572 3.452604 3.432878 2.166582 5.449977 2.186121 1.093442 7.641360 4.340306 2.514616 0.000000 4.092142 4.986962 3.224586 1.021157 2.534294 3.616160 2.864968 4.081800 2.077556 4.632577 4.830922 2.160537 2.719629 5.558175 5.842635 0.000000 5.882080 6.880416 3.648124 2.135193 4.457282 5.668561 4.770546 6.145261 3.250011 6.861713 7.070822 1.105790 4.192160 7.801425 8.113417 2.585840 0.000000 5.167422 7.462284 3.591588 2.135053 4.446338 5.320491 5.169767 6.490373 3.212372 6.607256 7.116906 1.105833 4.945562 7.384911 8.175697 2.548670 1.800409 0.000000 4.881745 7.196023 2.372171 2.079823 4.033472 5.005168 4.801648 6.200371 2.538286 6.358039 6.869161 1.102045 4.530405 7.177925 7.959749 3.006182 1.798107 1.794163 0.000000 0.989050 6.076736 3.985022 4.836233 3.250022 1.984751 4.424338 4.697044 3.835842 2.537091 3.936190 5.895558 5.381720 2.371751 4.670187 5.019660 6.864987 6.083476 5.827903 0.000000 6.087341 0.988902 5.879320 5.205661 3.956248 4.708395 2.548986 1.989702 4.977225 4.421244 3.243815 6.447885 2.393307 5.377003 3.569327 4.803132 6.426556 7.219076 6.921518 6.642842 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:12,11,10,7,8,5,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s7;s3s4s5;s6;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.4452948 0.6293413 0.4737460 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= 4095 NPrTT= 21189 LenC2= 3839 LenP2D= 13440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.06D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.695703476210 -589.535082356905 0.160621119304 -589.808224555198 -0.273142198293 -589.899636763233 -0.091412208034 -589.937926783418 -0.038290020186 -589.943267023205 -0.005340239786 -589.943629515512 -0.000362492307 -589.943700426260 -0.000070910748 -589.943711171955 -0.000010745695 -589.943760027594 -0.000048855639 -589.943759216311 0.000000811282 -589.943760266085 -0.000001049773 -589.943760315141 -0.000000049056 -589.943760338791 -0.000000023651 -589.943760340690 -0.000000001898 -589.943760340778 -0.000000000088 -589.943760340776 0.000000000002 -589.943760340784 -0.000000000008 -589.943760341 18 5.872053609577e+02 -2.723579375764e+03 8.746567926786e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47419060. IVT= 77884 IEndB= 77884 NGot= 2818572288 MDV= 2772495969 LenX= 2772495969 LenY= 2772476484 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571936 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 2.67D+02 9.04D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 8.32D+01 1.94D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 3.21D-01 5.93D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 2.36D-04 1.55D-03. 45 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 2.33D-08 1.77D-05. 8 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 2.19D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 6.17D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.220 0.850 117.049 -1.656 0.423 60.227 244.033 -15.564 239.543 -13.616 9.545 111.136 (Enter /mnt/data/applications/G09/g09/l716.exe) PT511.600S 2017-08-29T01:38:59.000+02:00 -18.79706 -18.79345 -18.72650 -14.02644 -9.99918 -9.97498 -9.97324 -9.92680 -9.92514 -9.92274 -9.92098 -9.91679 -0.97433 -0.97323 -0.93910 -0.83897 -0.78652 -0.70633 -0.67949 -0.64410 -0.59098 -0.56737 -0.52973 -0.50987 -0.50525 -0.45731 -0.43826 -0.41146 -0.40341 -0.39725 -0.38937 -0.37104 -0.35710 -0.34643 -0.33906 -0.33463 -0.32158 -0.31336 -0.30487 -0.26518 -0.24134 -0.21245 -0.19846 -0.18564 -0.05918 -0.03099 -0.00533 0.02065 0.03741 0.06032 0.07785 0.09210 0.10973 0.12290 0.13431 0.14657 0.15196 0.16092 0.17198 0.17702 0.19632 0.21866 0.23049 0.24417 0.25094 0.25582 0.26044 0.27989 0.28562 0.29584 0.32030 0.32727 0.33350 0.35574 0.36057 0.37287 0.38012 0.38635 0.40001 0.40414 0.41453 0.43349 0.44141 0.45380 0.46568 0.49408 0.50029 0.50706 0.53674 0.56703 0.58200 0.60609 0.62131 0.63885 0.64437 0.68302 0.69518 0.70769 0.72060 0.76700 0.77556 0.81720 0.82831 0.84639 0.87279 0.88453 0.90581 0.91438 0.93120 0.95597 0.98221 1.01959 1.04754 1.05620 1.08874 1.09679 1.11442 1.14784 1.17064 1.19507 1.27688 1.33585 1.41155 1.66911 1.71015 1.75566 22.25725 22.50206 22.54106 22.55466 22.58187 22.64957 22.67830 22.76857 31.45700 41.50035 41.53182 41.56514 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.408609 -0.437160 -0.249194 -0.375041 0.231514 0.105990 -0.528808 0.300717 0.163088 -0.344703 -0.332332 -0.603692 0.246370 0.222480 0.254695 0.317066 0.223211 0.227210 0.277025 0.356566 0.353608 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 N C C C C C C C C -0.052043 -0.083552 -0.249194 -0.057975 0.231514 0.105990 -0.282438 0.300717 0.163088 -0.122223 -0.077637 0.123753 0.00000 3.56093288e-01 -7.00992681e-01 -1.19263571e+00 1.36219793e+02 8.49903836e-01 1.17048527e+02 -1.65568320e+00 4.22855736e-01 6.02266707e+01 -5.2045 -0.0004 -0.0002 -0.0001 6.8615 8.5589 34.4836 92.6482 109.7088 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 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 34.4572 92.6459 109.7011 120.9765 141.7675 217.3016 251.7673 287.9273 296.8904 318.4467 334.6599 366.5835 379.8674 454.1659 459.6507 488.2781 578.2186 599.4779 662.7617 688.6458 737.5326 763.1892 784.4167 805.1588 859.1431 898.2782 925.3176 995.3150 1077.6706 1120.0215 1126.4343 1136.3810 1150.7431 1156.9310 1221.4905 1245.7758 1274.5584 1307.4609 1393.6583 1412.0223 1418.7491 1451.0692 1487.5834 1502.9429 1513.1320 1605.3421 1612.7651 1627.9724 2977.2890 3056.9447 3106.4197 3116.5758 3123.1333 3176.3101 3556.7631 3585.0385 3588.0575 5.3298 4.0126 1.9257 1.4972 6.6154 4.6771 4.2727 3.4456 1.2898 1.1356 5.1081 4.6316 4.9197 4.4771 7.1813 3.1553 1.3226 2.7106 6.4959 6.0526 4.1536 5.7340 5.0990 1.4959 1.5470 4.6132 1.3444 3.6855 2.2002 1.3011 1.7717 1.5974 1.2453 1.4775 1.7868 2.6194 2.2116 1.9830 6.7836 2.2195 1.4442 1.3665 1.0471 1.8078 1.9439 7.1299 7.0124 6.9987 1.0346 1.1025 1.0982 1.0912 1.0901 1.0950 1.0778 1.0662 1.0662 0.0037 0.0203 0.0137 0.0129 0.0783 0.1301 0.1596 0.1683 0.0670 0.0679 0.3371 0.3667 0.4183 0.5441 0.8939 0.4432 0.2605 0.5739 1.6811 1.6912 1.3312 1.9678 1.8485 0.5714 0.6728 2.1932 0.6782 2.1511 1.5055 0.9616 1.3245 1.2154 0.9716 1.1651 1.5708 2.3951 2.1168 1.9972 7.7629 2.6072 1.7127 1.6953 1.3652 2.4059 2.6223 10.8259 10.7463 10.9285 5.4034 6.0703 6.2439 6.2449 6.2647 6.5091 8.0335 8.0736 8.0875 6.0964 3.8721 0.2936 0.4542 0.5730 3.5324 9.0829 17.7935 107.8949 154.8200 12.0964 17.6078 5.6132 7.4286 2.7721 31.8108 99.2408 13.3899 2.1433 15.0576 12.3787 25.7933 4.6716 43.1149 30.6100 10.5800 0.2800 18.9836 116.0807 12.0289 198.5750 62.5831 97.2556 16.1632 71.5910 20.1127 37.4190 24.5522 39.4248 76.0197 87.0433 123.3992 16.3537 65.2459 111.6275 109.9644 53.8232 35.8664 78.4776 36.3397 1.9920 12.9474 11.6079 4.5047 17.9015 50.5682 23.0180 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.08 0.09 0.12 -0.07 -0.05 -0.11 -0.09 0.25 -0.22 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