Gaussian 09 GINC-KIMIK2030 CBGUSER 000243019 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 180.07459999999992 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1,13.1/rA:17O1OO1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;;s4s5;;s7;s8s9;s6s8;s1s6s9;s2s3s8;s10;s11;s6;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10885.inp" -scrdir="/scratch/" chk=000243019.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 000243019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 13 17 13 7 7 11 12 16 9 10 11 13 10 12 14 15 1.2022 1.3739 0.999 1.2114 1.2224 1.2109 1.3585 1.4849 1.0306 1.4729 1.4168 1.3986 1.4663 1.3816 1.4515 1.1071 1.1068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 11 12 4 4 5 10 10 11 7 7 10 8 8 9 6 6 8 1 1 6 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 12 16 16 5 9 9 11 13 13 10 12 12 9 14 14 8 15 15 6 9 9 3 8 8 112.2107 123.7471 120.6764 115.5765 125.5155 115.8348 118.6498 120.0153 121.8623 118.1224 118.8756 118.5698 122.5546 120.5256 119.2196 120.2547 119.9805 119.6007 120.4188 113.8452 132.9779 113.1769 120.3459 111.5525 128.1016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 16 16 11 11 16 16 4 4 5 5 11 11 13 13 10 10 13 13 10 10 11 11 7 7 12 12 7 7 10 10 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 3 8 8 15 8 15 1 9 1 9 10 12 10 12 9 14 9 14 6 15 6 15 2 3 2 3 8 14 8 14 1 6 1 6 0.0053 -179.9956 -0.004 179.9997 179.9865 -0.0097 179.9498 -0.0228 -0.0412 179.9862 0.5599 -179.4376 -179.4163 0.5862 0.0226 -179.9844 -179.9711 0.0219 0.0055 -179.9983 179.9995 -0.0043 0.0152 -179.9858 -179.9787 0.0204 179.9494 -0.0435 -0.0532 179.9539 0.0828 -179.9514 -179.9146 0.0512 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 86 102 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 17 17 17 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= 3741 NPrTT= 19986 LenC2= 3436 LenP2D= 12338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.26D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 86 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00601 0.01058 0.01212 0.01355 0.01487 0.01535 0.01772 0.01937 0.02034 0.02037 0.02129 0.02173 0.03590 0.09385 0.13973 0.15603 0.15788 0.16033 0.16310 0.22316 0.23148 0.23709 0.24718 0.24948 0.25000 0.25014 0.26123 0.27715 0.31194 0.32315 0.32940 0.33841 0.36200 0.40787 0.41929 0.42730 0.45117 0.47462 0.47792 0.49746 0.52229 0.62322 0.96481 0.98859 1.03538 RFO step: Lambda=-1.94584948D-06. 1 2 3 0.00166199 0.00000364 0.00000000 0.00000336 0.00000130 0.00000130 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.37270 2.64009 1.87900 2.37294 2.45217 2.42880 2.56659 2.75713 1.94129 2.80142 2.69849 2.64439 2.79622 2.62909 2.78462 2.06669 2.06786 1.91338 2.21078 2.10720 1.96521 2.16607 2.04294 2.07418 2.06470 2.15811 2.06038 2.04564 2.09768 2.13987 2.11803 2.09532 2.06984 2.09351 2.07630 2.11338 2.05306 2.29065 1.93947 2.14437 1.95278 2.18603 0.00254 3.13972 0.00077 -3.14045 3.14068 -0.00053 -3.14104 -0.00367 0.00211 3.13949 0.02452 -3.11671 -3.11610 0.02585 0.00027 3.14107 -3.14085 -0.00005 0.00116 -3.14082 -3.14088 0.00033 0.00271 3.13976 -3.13841 -0.00136 3.13833 -0.00248 -0.00364 3.13874 -0.00038 -3.13700 -3.14159 0.00497 -0.00033 -0.00008 0.00004 -0.00019 -0.00008 -0.00022 -0.00003 0.00009 0.00003 -0.00001 -0.00003 -0.00004 -0.00003 -0.00009 -0.00007 0.00011 0.00007 0.00003 -0.00001 0.00001 0.00000 0.00025 -0.00013 -0.00013 0.00004 -0.00001 -0.00003 0.00005 -0.00011 0.00005 -0.00002 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00004 0.00000 -0.00003 0.00007 -0.00011 0.00004 -0.00013 0.00015 -0.00003 -0.00005 -0.00001 -0.00002 -0.00014 0.00011 -0.00016 0.00008 -0.00002 -0.00002 0.00006 0.00007 0.00003 0.00005 0.00000 0.00002 -0.00004 -0.00003 -0.00002 0.00000 -0.00013 0.00016 -0.00015 0.00013 0.00006 0.00004 0.00006 0.00004 0.00017 -0.00012 0.00017 -0.00012 -0.00018 -0.00005 0.00014 -0.00006 -0.00036 -0.00015 -0.00004 -0.00007 0.00009 0.00058 0.00001 0.00002 -0.00051 -0.00013 -0.00040 0.00017 0.00012 -0.00002 -0.00004 -0.00005 0.00010 0.00017 -0.00050 0.00033 0.00001 -0.00004 0.00002 -0.00064 0.00032 0.00032 -0.00023 0.00039 -0.00016 0.00001 0.00005 -0.00006 -0.00059 0.00065 -0.00007 -0.00047 -0.00001 0.00049 -0.00165 0.00183 -0.00071 -0.00081 0.00011 0.00001 -0.00274 0.00211 -0.00350 0.00135 -0.00260 -0.00250 -0.00235 -0.00225 0.00037 0.00086 -0.00015 0.00034 -0.00067 -0.00056 -0.00018 -0.00007 -0.00153 0.00206 -0.00205 0.00153 0.00137 0.00090 0.00126 0.00079 0.00328 -0.00244 0.00340 -0.00232 0.00007 0.00001 -0.00019 -0.00005 0.00039 0.00001 0.00005 0.00032 -0.00012 -0.00084 -0.00006 -0.00006 0.00076 0.00012 0.00054 -0.00012 -0.00009 0.00014 0.00003 0.00009 -0.00011 0.00015 0.00052 -0.00067 0.00006 0.00002 -0.00008 0.00103 -0.00062 -0.00041 0.00031 -0.00067 0.00036 -0.00005 -0.00004 0.00009 0.00089 -0.00095 0.00006 0.00081 -0.00015 -0.00065 -0.00108 0.00129 -0.00009 -0.00016 -0.00010 -0.00017 -0.00124 0.00010 -0.00123 0.00011 0.00481 0.00482 0.00488 0.00489 0.00028 0.00025 0.00021 0.00017 -0.00010 -0.00003 -0.00003 0.00004 -0.00113 0.00130 -0.00121 0.00123 -0.00026 -0.00022 -0.00027 -0.00024 0.00165 0.00007 0.00167 0.00008 -0.00011 -0.00005 -0.00005 -0.00011 0.00003 -0.00013 0.00000 0.00026 -0.00002 -0.00025 -0.00005 -0.00005 0.00025 -0.00002 0.00014 0.00004 0.00003 0.00013 -0.00002 0.00004 -0.00002 0.00032 0.00001 -0.00033 0.00007 -0.00002 -0.00005 0.00039 -0.00030 -0.00009 0.00008 -0.00028 0.00020 -0.00004 0.00000 0.00003 0.00030 -0.00029 0.00000 0.00034 -0.00017 -0.00017 -0.00273 0.00312 -0.00080 -0.00098 0.00001 -0.00017 -0.00398 0.00222 -0.00473 0.00147 0.00220 0.00233 0.00253 0.00265 0.00066 0.00111 0.00006 0.00051 -0.00077 -0.00059 -0.00021 -0.00003 -0.00266 0.00336 -0.00326 0.00276 0.00112 0.00067 0.00099 0.00055 0.00493 -0.00237 0.00506 -0.00224 2.37260 2.64004 1.87895 2.37283 2.45220 2.42866 2.56660 2.75739 1.94127 2.80116 2.69844 2.64435 2.79647 2.62908 2.78476 2.06673 2.06789 1.91351 2.21076 2.10724 1.96519 2.16639 2.04295 2.07384 2.06477 2.15809 2.06032 2.04603 2.09737 2.13978 2.11811 2.09504 2.07003 2.09348 2.07630 2.11341 2.05336 2.29035 1.93947 2.14471 1.95261 2.18587 -0.00019 -3.14035 -0.00003 -3.14142 3.14069 -0.00070 3.13816 -0.00145 -0.00262 3.14095 0.02672 -3.11439 -3.11358 0.02850 0.00093 -3.14100 -3.14079 0.00046 0.00039 -3.14141 -3.14109 0.00031 0.00005 -3.14007 3.14152 0.00140 3.13945 -0.00181 -0.00265 3.13928 0.00455 -3.13937 -3.13653 0.00273 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000095 0.006504 0.001662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.814991e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 2 3 4 5 6 6 6 7 8 8 8 9 9 10 11 12 13 17 13 7 7 11 12 16 9 10 11 13 10 12 14 15 1.2556 1.3971 0.9943 1.2557 1.2976 1.2853 1.3582 1.459 1.0273 1.4824 1.428 1.3994 1.4797 1.3913 1.4736 1.0936 1.0943 -DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 13 11 11 12 4 4 5 10 10 11 7 7 10 8 8 9 6 6 8 1 1 6 2 2 3 2 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 17 12 16 16 5 9 9 11 13 13 10 12 12 9 14 14 8 15 15 6 9 9 3 8 8 109.6288 126.6682 120.7338 112.598 124.1064 117.0518 118.8417 118.2985 123.6505 118.051 117.2063 120.1879 122.6058 121.3539 120.0532 118.5929 119.9495 118.963 121.0876 117.6315 131.2444 111.1235 122.8631 111.886 125.2504 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 17 17 12 12 16 16 11 11 16 16 4 4 5 5 11 11 13 13 10 10 13 13 10 10 11 11 7 7 12 12 7 7 10 2 2 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 13 13 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 3 8 8 15 8 15 1 9 1 9 10 12 10 12 9 14 9 14 6 15 6 15 2 3 2 3 8 14 8 14 1 6 1 0.1456 -180.1075 0.044 -179.9343 179.948 -0.0304 180.0315 -0.2101 0.1209 179.8793 1.4046 -178.5746 -178.5396 1.4812 0.0157 -180.0298 -179.9572 -0.0028 0.0666 -179.9555 -179.9589 0.019 0.1555 -180.1048 180.1825 -0.0778 179.813 -0.1421 -0.2083 179.8365 -0.0217 -179.737 -179.9998 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07459999999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1,13.1/rA:17O1OO1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;;s4s5;;s7;s8s9;s6s8;s1s6s9;s2s3s8;s10;s11;s6;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.236314 0.000000 6.304539 2.244296 0.000000 4.211425 4.695415 6.231432 0.000000 2.726324 6.156869 7.137119 2.163352 0.000000 2.256828 4.736451 4.243174 4.738452 4.226551 0.000000 3.004114 4.979762 6.114652 1.222357 1.210886 3.818029 0.000000 4.070619 2.348995 2.410299 4.091786 4.739712 2.387523 3.769816 0.000000 2.435427 4.101536 4.834668 2.287508 2.312110 2.451196 1.472887 2.429975 0.000000 3.642168 2.719942 3.663693 2.675023 3.544832 2.786608 2.458375 1.416837 1.381602 0.000000 3.520997 3.636600 2.886641 4.934033 4.998827 1.358472 4.290940 1.398576 2.818274 2.438424 0.000000 1.202155 5.036256 5.171201 3.595685 2.755825 1.484867 2.514206 2.882327 1.451540 2.484768 2.508275 0.000000 5.533665 1.373925 1.211389 5.030722 6.048287 3.710149 4.977840 1.466285 3.781354 2.520069 2.457486 4.348323 0.000000 4.580261 2.359704 3.956892 2.356571 3.875492 3.893305 2.671573 2.182780 2.162366 1.107100 3.435031 3.486041 2.745524 0.000000 4.391225 4.019101 2.601494 6.016092 6.086628 2.134412 5.397683 2.179085 3.925044 3.445933 1.106769 3.504272 2.671660 4.351931 0.000000 2.421767 5.663357 4.884262 5.647793 4.851467 1.030635 4.638166 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6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13244 0.85919 0.97506 0.84041 1.15860 1.23429 1.01813 0.25584 0.33664 0.34742 1.13228 0.85946 0.94737 0.88338 1.13986 1.06203 1.26871 0.36386 0.26997 0.51631 1.13245 0.85923 0.97213 0.83820 1.13126 1.24897 1.03134 0.24570 0.39876 0.36743 1.13259 0.85894 0.98036 0.91061 1.34787 0.94560 1.05956 0.41900 0.18072 0.36094 1.13262 0.85888 0.98663 0.90758 0.98868 1.32679 1.02980 0.19299 0.37591 0.34018 1.15929 0.83097 0.84158 0.74248 0.99071 1.00167 1.08832 0.05549 0.22062 0.43711 1.15947 0.83053 0.90031 0.55267 1.00298 0.99428 0.99579 0.12058 0.10308 0.29138 1.17418 0.81404 0.74684 0.43171 0.90253 0.90423 0.86390 -0.11534 -0.20543 0.25670 1.17426 0.81398 0.75806 0.36771 0.86731 0.86147 0.88684 -0.08392 -0.05918 0.25034 1.17443 0.81387 0.76113 0.60175 0.92119 0.99427 0.68239 0.00103 0.17410 0.16857 1.17444 0.81402 0.76704 0.54486 0.88577 0.96547 0.71444 0.10748 0.12398 0.17028 1.17446 0.81395 0.79316 0.19461 0.83202 0.90992 0.78442 0.05563 0.15970 0.15318 1.17451 0.81389 0.80609 0.17408 0.93663 0.80798 0.75250 0.14122 0.09221 0.16335 0.49219 0.17211 0.50044 0.20154 0.48102 0.16312 0.46511 0.13792 -5.4232 -2.3620 -0.1215 5.9165 -93.5535 -66.4129 -71.3131 -5.8689 -0.3044 -0.1211 -16.4603 10.6803 5.7801 -5.8689 -0.3044 -0.1211 -39.8125 -42.7472 7.4050 -43.0547 42.4138 1.7361 6.3079 2.0521 1.2296 1.3719 -2364.5024 -772.9095 -66.3600 -168.5561 -29.0135 -34.7931 1.6215 -23.8817 1.7362 -469.3387 -346.0064 -156.1086 -5.0001 -6.1044 1.9627 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07459999999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1,13.1/rA:17O1OO1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;;s4s5;;s7;s8s9;s6s8;s1s6s9;s2s3s8;s10;s11;s6;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.381728 0.000000 6.395207 2.330773 0.000000 4.350409 4.743177 6.316813 0.000000 2.786314 6.295845 7.263746 2.281696 0.000000 2.324739 4.771321 4.227586 4.789263 4.285024 0.000000 3.065374 5.039522 6.169710 1.297635 1.285264 3.809980 0.000000 4.174948 2.383796 2.431265 4.137192 4.838464 2.387576 3.787927 0.000000 2.487446 4.185079 4.888180 2.373027 2.384907 2.418611 1.482446 2.458079 0.000000 3.713008 2.793825 3.725144 2.710071 3.617068 2.755539 2.453393 1.427978 1.391257 0.000000 3.603345 3.670898 2.870139 4.984252 5.078853 1.358182 4.296489 1.399354 2.815611 2.427326 0.000000 1.255580 5.130486 5.205503 3.717142 2.847418 1.459012 2.562399 2.928387 1.473558 2.513241 2.517960 0.000000 5.650169 1.397074 1.255703 5.080008 6.165934 3.722183 5.015382 1.479695 3.832403 2.563263 2.468832 4.406970 0.000000 4.616890 2.466812 4.063464 2.314857 3.897036 3.849183 2.617051 2.190752 2.141967 1.093645 3.422213 3.490558 2.810119 0.000000 4.440906 4.055105 2.572003 6.055888 6.148900 2.116944 5.390673 2.176450 3.909445 3.433966 1.094264 3.484419 2.685650 4.348540 0.000000 2.441588 5.695369 4.854629 5.694424 4.888176 1.027286 4.620435 3.325164 3.329174 3.782136 2.079916 2.082286 4.547205 4.875709 2.414214 0.000000 7.336301 0.994326 2.415376 5.656819 7.281965 5.615384 6.019490 3.247273 5.176933 3.785924 4.421389 6.081589 1.968197 3.424466 4.618234 6.489861 0.000000 1.3902560 0.5361860 0.3869645 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= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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= 3741 NPrTT= 19986 LenC2= 3430 LenP2D= 12253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.34D-03 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= 17 MxSgA2= 17. 1 Closed 1 0 1 -715.331344249072 -715.355202541171 -0.023858292099 -715.375570255014 -0.020367713843 -713.126655777323 2.248914477691 -715.532216703659 -2.405560926336 -715.602703482215 -0.070486778556 -715.630771864805 -0.028068382591 -715.719957635500 -0.089185770695 -715.732065432705 -0.012107797205 -715.733730328754 -0.001664896049 -715.733827931951 -0.000097603197 -715.733848846991 -0.000020915040 -715.733857042080 -0.000008195090 -715.733932705393 -0.000075663312 -715.733929799721 0.000002905672 -715.733933050202 -0.000003250481 -715.733933043325 0.000000006877 -715.733933148065 -0.000000104740 -715.733933157452 -0.000000009386 -715.733933157741 -0.000000000289 -715.733933157787 -0.000000000047 -715.733933157791 -0.000000000004 -715.733933158 22 7.137205332859e+02 -3.219387390797e+03 1.019554755853e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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. -2.13363547e+00 -9.29287076e-01 -4.78149306e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.077017310 -0.035119194 0.002131639 0.003686536 0.030354032 -0.000062747 -0.053682048 -0.046713891 -0.001067551 -0.022331884 0.097081089 -0.000162427 0.096834618 -0.039297069 0.001529095 -0.015219379 0.014415300 -0.000446450 -0.061344226 -0.039700918 -0.001128306 -0.003059748 -0.005380030 -0.000059884 -0.008897781 -0.005482565 -0.000205787 0.001037286 0.011326044 -0.000027620 -0.005055425 -0.007794431 -0.000081267 -0.060432698 0.004941424 -0.001560089 0.033865510 0.026814236 0.000691415 0.002939128 -0.008932320 0.000106083 0.006077649 0.004331969 0.000128108 0.003873174 0.004758419 0.000071617 0.004691979 -0.005602094 0.000144170 0.097081089 0.030013269 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -715.758167563319 -715.758219274032 -0.000051710713 -715.758218060899 0.000001213133 -715.758219936014 -0.000001875115 -715.758219940652 -0.000000004638 -715.758220098209 -0.000000157557 -715.758220136763 -0.000000038554 -715.758220137601 -0.000000000838 -715.758220137686 -0.000000000085 -715.758220137681 0.000000000005 -715.758220137687 -0.000000000006 -715.758220138 11 7.127946679317e+02 -3.193425578179e+03 1.007179029748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418548. IVT= 77372 IEndB= 77372 NGot= 939524096 MDV= 893448289 LenX= 893448289 LenY= 893428804 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. (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 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 -18.840826 -18.806447 -18.802647 -18.794999 -18.780158 -14.219986 -14.113888 -10.072682 -10.058811 -10.023884 -10.003185 -9.980187 -9.978851 -1.115958 -1.046811 -1.002277 -0.966798 -0.959303 -0.933446 -0.818185 -0.772503 -0.689504 -0.656297 -0.643069 -0.581023 -0.548021 -0.510294 -0.492131 -0.483344 -0.479922 -0.469915 -0.445282 -0.440274 -0.430954 -0.422908 -0.403349 -0.386565 -0.367781 -0.353110 -0.326497 -0.305089 -0.273688 -0.271498 -0.264584 -0.251536 -0.249699 -0.232933 -0.154658 -0.118789 -0.104178 -0.027038 0.001419 0.017126 0.048222 0.051937 0.071653 0.108049 0.111213 0.121010 0.132416 0.146756 0.175220 0.186184 0.200577 0.206723 0.220243 0.237063 0.255300 0.255361 0.261653 0.278951 0.291379 0.305484 0.320043 0.334130 0.334737 0.350310 0.373987 0.375404 0.398862 0.416158 0.440821 0.447137 0.470834 0.485799 0.516269 0.522082 0.534062 0.538792 0.541890 0.568243 0.586715 0.604546 0.621055 0.654087 0.675499 0.685400 0.723388 0.730786 0.746400 0.761001 0.763360 0.768011 0.777290 0.785936 0.807416 0.845796 0.861497 0.916053 0.929043 0.946047 1.001737 1.006109 1.027440 1.082852 1.125588 1.177916 1.299135 1.350956 1.384835 1.544739 1.566985 1.679380 1.692918 1.749318 22.200960 22.439994 22.494153 22.533969 22.598691 22.683809 31.336063 31.394281 41.432998 41.444660 41.510202 41.524194 41.555696 29.116009 29.116479 29.116904 29.117202 29.116831 22.046986 22.044154 15.956884 15.957200 15.954626 15.954149 15.953125 15.952971 2.490581 2.506584 2.390328 2.835344 2.802954 2.195729 1.750027 1.877845 1.914018 1.847347 1.690358 1.952044 1.802626 1.656848 2.134265 1.580947 1.595381 2.049417 1.381389 2.548909 2.391863 1.578252 1.776884 2.144071 2.341855 1.644600 1.425806 2.390754 2.368896 2.462141 2.444813 2.441973 1.931515 2.647453 2.138820 2.079638 2.300746 2.296458 1.478598 1.542461 2.902193 2.173524 2.048556 2.142401 1.871337 2.446953 2.326247 2.343608 1.814882 1.986870 1.232497 1.479024 2.743378 2.543718 1.516911 1.360085 2.115516 1.357844 2.033498 1.918570 2.026333 1.600497 2.329951 2.113885 1.619564 1.935401 1.556416 2.508904 2.925377 1.919254 2.897324 2.545023 2.926312 2.081185 2.385206 2.529720 2.031886 2.848508 2.258589 2.523498 2.686391 2.473833 2.642279 2.464009 2.441604 2.458356 2.722356 2.513005 2.591725 2.803995 2.602195 2.708230 2.492299 2.849431 2.707866 2.865400 2.614918 2.760463 2.765386 2.886500 3.056261 2.931442 2.936345 2.828244 3.155660 3.502842 3.818748 4.869936 4.812571 5.182833 5.165158 5.358551 57.411238 57.408485 57.400813 57.394075 57.397868 57.389491 80.066455 80.073837 105.853362 105.851504 105.841859 105.842151 105.839023 7.127946679317D+02 PT761.300S 2018-01-21T12:20:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C H H H H -0.158024 -0.443239 -0.225463 -0.196185 -0.140061 -0.368249 0.048928 0.226632 0.163131 -0.292720 -0.267783 0.128946 0.137546 0.335697 0.298026 0.355852 0.396965 0.00000 -14.21999 -14.11389 -10.07268 -10.05881 -10.02388 -10.00318 -9.98019 -9.97885 -1.11596 -1.04681 -1.00228 -0.96680 -0.95930 -0.93345 -0.81819 -0.77250 -0.68950 -0.65630 -0.64307 -0.58102 -0.54802 -0.51029 -0.49213 -0.48334 -0.47992 -0.46992 -0.44528 -0.44027 -0.43095 -0.42291 -0.40335 -0.38657 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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|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 -18.84083 -18.80645 -18.80265 -18.79500 -18.78016 -14.21999 -14.11389 -10.07268 -10.05881 -10.02388 -10.00318 -9.98019 -9.97885 -1.11596 -1.04681 -1.00228 -0.96680 -0.95930 -0.93345 -0.81819 -0.77250 -0.68950 -0.65630 -0.64307 -0.58102 -0.54802 -0.51029 -0.49213 -0.48334 -0.47992 -0.46992 -0.44528 -0.44027 -0.43095 -0.42291 -0.40335 -0.38657 -0.36778 -0.35311 -0.32650 -0.30509 -0.27369 -0.27150 -0.26458 -0.25154 -0.24970 -0.23293 -0.15466 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5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13256 0.85909 0.98046 0.86395 1.11495 1.23345 1.01553 0.26928 0.35861 0.36112 1.13235 0.85939 0.95252 0.89317 1.13015 1.05124 1.26783 0.35071 0.27920 0.51410 1.13255 0.85915 0.97652 0.85961 1.12927 1.21494 1.02749 0.27455 0.39410 0.37929 1.13277 0.85883 0.99032 0.93447 1.33946 0.89162 1.05402 0.43884 0.19906 0.37875 1.13280 0.85875 0.99734 0.93237 0.93648 1.31982 1.01830 0.20818 0.39917 0.35582 1.15926 0.83101 0.84061 0.73073 0.99054 1.01182 1.09206 0.03808 0.21844 0.43404 1.15965 0.83048 0.89337 0.64787 0.97403 0.96524 0.97202 0.11218 0.10169 0.31148 1.17422 0.81406 0.74751 0.44113 0.89825 0.90199 0.85373 -0.12781 -0.20212 0.25373 1.17433 0.81401 0.75886 0.38594 0.85670 0.85644 0.87193 -0.10117 -0.08525 0.24527 1.17443 0.81388 0.76224 0.60041 0.91333 0.99864 0.68377 0.00192 0.17504 0.17220 1.17443 0.81403 0.76869 0.53808 0.88222 0.96966 0.71791 0.11008 0.12041 0.16797 1.17451 0.81403 0.78997 0.22369 0.82443 0.89569 0.77535 0.05149 0.17109 0.16469 1.17460 0.81391 0.80439 0.22542 0.92001 0.79504 0.73723 0.13719 0.08544 0.17363 0.49762 0.16543 0.50441 0.18901 0.48247 0.15701 0.46916 0.13310 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C H H H H -0.189006 -0.430647 -0.247436 -0.218155 -0.159032 -0.346593 0.031981 0.245312 0.222941 -0.295862 -0.263484 0.115064 0.133130 0.336949 0.306583 0.360522 0.397733 0.00000 -2.35279728e+00 -9.53742441e-01 -5.27038543e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.9802 -2.4242 -0.1340 6.4543 -94.6092 -67.5809 -71.8295 -6.1197 -0.2533 -0.1714 -16.6026 10.4256 6.1770 -6.1197 -0.2533 -0.1714 -46.7112 -42.4600 7.3564 -45.4118 44.3915 1.8158 5.5868 1.8389 1.0159 1.4485 -2429.1892 -808.1454 -67.2125 -178.6588 -28.0789 -27.1363 1.4337 -24.5082 1.7450 -492.1083 -359.1015 -160.5719 -5.4252 -6.5826 2.5623 0 -715.7582201 4.637E-9 1.997E-4 -12.3436638,7.751214,4.5924498,-4.5498237,-0.1883112,-0.127431 C01 [X(C6H4N2O5)] -2.3527973 -0.9537424 -0.0527039 @ -0.000280278 0.000180306 0.000328815 0.000087840 -0.000103120 0.000154437 0.000160591 0.000100841 0.000216673 -0.000129438 -0.000116938 -0.000022532 -0.000261541 -0.000072730 -0.000063047 -0.000123567 0.000019077 0.000217542 0.000425577 0.000133036 0.000140985 0.000075433 0.000029900 0.000160132 -0.000181103 -0.000013042 0.000157720 0.000088202 -0.000120059 0.000005344 0.000021781 0.000065092 0.000086998 0.000427095 -0.000083972 -0.000775874 -0.000203860 -0.000078440 -0.000560885 -0.000032488 0.000104051 -0.000010288 -0.000052584 -0.000044233 -0.000019952 0.000007096 -0.000030092 -0.000029148 -0.000028755 0.000030322 0.000013077 180.07459999999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1,13.1/rA:17O1OO1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;;s4s5;;s7;s8s9;s6s8;s1s6s9;s2s3s8;s10;s11;s6;s2;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000243019 EM64L-G09RevD.01 21-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C6H4N2O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 180.07459999999992 0 1 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1,13.1/rA:17O1OO1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;;s4s5;;s7;s8s9;s6s8;s1s6s9;s2s3s8;s10;s11;s6;s2;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11388.inp" -scrdir="/scratch/" chk=000243019-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 000243019 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 2 2 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 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| 0.000776 0.000200 0.059652 0.011598 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -9.545044e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 757.6936679826 138 328 138 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07459999999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1,13.1/rA:17O1OO1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;;s4s5;;s7;s8s9;s6s8;s1s6s9;s2s3s8;s10;s11;s6;s2;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.381728 0.000000 6.395207 2.330772 0.000000 4.350409 4.743177 6.316813 0.000000 2.786314 6.295845 7.263746 2.281697 0.000000 2.324738 4.771321 4.227587 4.789263 4.285024 0.000000 3.065375 5.039522 6.169711 1.297635 1.285264 3.809980 0.000000 4.174948 2.383796 2.431265 4.137191 4.838464 2.387576 3.787927 0.000000 2.487446 4.185079 4.888180 2.373028 2.384907 2.418610 1.482446 2.458079 0.000000 3.713009 2.793825 3.725144 2.710071 3.617068 2.755539 2.453394 1.427977 1.391257 0.000000 3.603345 3.670898 2.870140 4.984252 5.078853 1.358182 4.296489 1.399354 2.815610 2.427326 0.000000 1.255580 5.130485 5.205503 3.717141 2.847418 1.459012 2.562399 2.928386 1.473557 2.513241 2.517960 0.000000 5.650169 1.397074 1.255704 5.080007 6.165933 3.722183 5.015382 1.479695 3.832403 2.563263 2.468832 4.406969 0.000000 4.616890 2.466811 4.063463 2.314857 3.897036 3.849183 2.617051 2.190751 2.141967 1.093645 3.422212 3.490558 2.810118 0.000000 4.440906 4.055105 2.572003 6.055888 6.148900 2.116944 5.390673 2.176449 3.909444 3.433965 1.094264 3.484419 2.685649 4.348539 0.000000 2.441588 5.695369 4.854629 5.694424 4.888175 1.027286 4.620435 3.325164 3.329174 3.782136 2.079916 2.082286 4.547205 4.875709 2.414214 0.000000 7.336301 0.994326 2.415375 5.656819 7.281965 5.615384 6.019490 3.247273 5.176933 3.785924 4.421388 6.081588 1.968197 3.424466 4.618234 6.489861 0.000000 C6H4N2O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 180.07459999999992 AuxInfo=1/0/N:10,11,8,9,12,13,6,7,1,2,3,4,5/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,9.1,11.1,12.1,13.1/rA:17O1OO1O1O1NNC3C3C3C3C3C3HHHH/rB:;;;;;s4s5;;s7;s8s9;s6s8;s1s6s9;s2s3s8;s10;s11;s6;s2;/rC:;;;;;;;;;;;;;;;;; 1.3902560 0.5361860 0.3869645 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= 3741 NPrTT= 19986 LenC2= 3430 LenP2D= 12253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.34D-03 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= 17 MxSgA2= 17. 1 Closed 1 0 1 -715.319922362710 -715.328283786881 -0.008361424171 -715.213069683544 0.115214103337 -712.862533396557 2.350536286987 -712.862611959346 -0.000078562789 -712.933943437481 -0.071331478136 -713.384799975593 -0.450856538112 -703.034874108063 10.349925867530 -714.644246481642 -11.609372373580 -715.360997931863 -0.716751450221 -715.117996547010 0.243001384853 -715.630416998597 -0.512420451586 -715.695675869498 -0.065258870901 -715.725866116536 -0.030190247039 -715.753063081815 -0.027196965279 -715.758023299734 -0.004960217919 -715.758203810136 -0.000180510402 -715.758214847903 -0.000011037768 -715.758216379220 -0.000001531316 -715.758216738852 -0.000000359632 -715.758216771080 -0.000000032228 -715.758216775555 -0.000000004475 -715.758216775917 -0.000000000362 -715.758216775961 -0.000000000044 -715.758216775966 -0.000000000005 -715.758216776 25 7.127946847231e+02 -3.193425593704e+03 1.007179024222e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418772. IVT= 77596 IEndB= 77596 NGot= 939524096 MDV= 893448065 LenX= 893448065 LenY= 893428580 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47346492. 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 7.92D-15 1.85D-09 XBig12= 5.77D+02 1.43D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 7.92D-15 1.85D-09 XBig12= 5.44D+02 6.28D+00. 51 vectors produced by pass 2 Test12= 7.92D-15 1.85D-09 XBig12= 1.29D+00 1.42D-01. 51 vectors produced by pass 3 Test12= 7.92D-15 1.85D-09 XBig12= 1.80D-03 5.04D-03. 50 vectors produced by pass 4 Test12= 7.92D-15 1.85D-09 XBig12= 6.13D-07 1.06D-04. 16 vectors produced by pass 5 Test12= 7.92D-15 1.85D-09 XBig12= 5.10D-11 1.29D-06. 2 vectors produced by pass 6 Test12= 7.92D-15 1.85D-09 XBig12= 1.40D-14 1.97D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 272 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 104.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.641 4.701 117.348 0.154 0.161 37.352 382.871 43.693 301.010 1.399 1.498 53.978 (Enter /mnt/data/applications/G09/g09/l716.exe) PT579.500S 2018-01-21T12:23:30.000+01:00 -18.84083 -18.80645 -18.80265 -18.79500 -18.78016 -14.21999 -14.11389 -10.07268 -10.05881 -10.02388 -10.00319 -9.98019 -9.97885 -1.11596 -1.04681 -1.00228 -0.96680 -0.95930 -0.93345 -0.81819 -0.77250 -0.68950 -0.65630 -0.64307 -0.58102 -0.54802 -0.51030 -0.49213 -0.48334 -0.47992 -0.46992 -0.44528 -0.44027 -0.43095 -0.42291 -0.40335 -0.38656 -0.36778 -0.35311 -0.32650 -0.30509 -0.27369 -0.27150 -0.26458 -0.25154 -0.24970 -0.23293 -0.15466 -0.11879 -0.10418 -0.02704 0.00142 0.01713 0.04822 0.05194 0.07165 0.10805 0.11121 0.12101 0.13242 0.14675 0.17522 0.18618 0.20056 0.20672 0.22024 0.23706 0.25530 0.25536 0.26165 0.27895 0.29137 0.30549 0.32004 0.33413 0.33473 0.35031 0.37399 0.37540 0.39886 0.41616 0.44082 0.44714 0.47083 0.48580 0.51627 0.52208 0.53406 0.53879 0.54189 0.56824 0.58671 0.60455 0.62105 0.65409 0.67550 0.68540 0.72339 0.73078 0.74640 0.76100 0.76336 0.76802 0.77729 0.78594 0.80742 0.84580 0.86150 0.91605 0.92904 0.94604 1.00173 1.00611 1.02744 1.08284 1.12558 1.17791 1.29913 1.35095 1.38483 1.54474 1.56699 1.67938 1.69292 1.74933 22.20096 22.43999 22.49415 22.53397 22.59869 22.68381 31.33606 31.39428 41.43300 41.44466 41.51020 41.52419 41.55570 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C H H H H -0.189007 -0.430648 -0.247434 -0.218153 -0.159032 -0.346559 0.031981 0.245315 0.222948 -0.295842 -0.263517 0.115041 0.133123 0.336941 0.306587 0.360520 0.397736 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 O O N N C C C C C C -0.189007 -0.032912 -0.247434 -0.218153 -0.159032 0.013961 0.031981 0.245315 0.222948 0.041099 0.043070 0.115041 0.133123 0.00000 -2.34015340e+00 9.85728328e-01 1.11078194e-03 1.58641192e+02 4.70146436e+00 1.17348426e+02 1.53936109e-01 1.60700104e-01 3.73523266e+01 -31.5284 -0.0006 -0.0005 0.0001 3.2382 5.2595 5.5125 61.6720 87.3012 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 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 -31.4898 61.6701 87.2985 136.8579 146.0214 242.8969 278.7403 328.4833 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0.2194 9.3000 3.1948 0.1543 0.8126 4.1257 2.6609 3.1062 0.9645 1.3453 24.4605 60.8105 6.7732 42.5269 82.4213 21.4126 41.2357 19.1153 53.9253 2.9141 4.2214 97.7189 6.3122 5.6914 10.2775 71.4785 202.2821 97.8608 106.4037 302.9928 55.5613 2.8384 55.3828 120.3566 2.2709 9.9651 84.0877 21.9090 481.9795 410.7701 2.6517 11.2851 85.6287 72.0568 8 8 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.01 0.27 0.00 0.00 -0.08 0.00 0.00 -0.07 -0.01 -0.01 0.58 0.01 0.00 -0.73 0.00 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.10 0.00 0.00 0.32 0.00 0.00 0.54 0.00 0.00 -0.41 0.00 0.00 -0.25 0.00 0.00 -0.09 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.03 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.23 0.00 0.00 -0.09 0.00 0.00 0.52 0.00 0.00 0.39 0.00 0.00 -0.07 0.00 0.00 0.40 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 -0.34 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