Gaussian 09 GINC-KIMIK2125 CBGUSER 000022680 EM64L-G09RevD.01 29-Apr-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 178.07859999999994 0 1 AuxInfo=1/0/N:8,11,10,12,7,9,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18OO1O1OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s7;s1s6;s8s9;s7;s11;s4s5s12;s8;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12494.inp" -scrdir="/scratch/" chk=000022680.chk nprocshared=8 mem=31GB #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 000022680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 4 5 6 7 7 8 8 9 10 11 11 12 12 7 9 6 6 13 18 13 9 8 11 10 14 10 15 12 16 13 17 1.3589 1.3588 1.2657 1.2658 1.3535 0.981 1.2194 1.3961 1.3754 1.414 1.4153 1.0813 1.3756 1.0809 1.3754 1.0888 1.4766 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 13 2 2 3 1 1 8 7 7 10 1 1 6 8 8 9 7 7 12 11 11 13 4 4 5 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 18 3 9 9 8 11 11 10 14 14 6 10 10 9 15 15 12 16 16 13 17 17 5 12 12 106.6239 111.9928 120.6414 119.686 119.6725 110.5678 122.116 127.3162 106.1201 126.814 127.0658 115.5156 110.5596 133.9249 106.1287 127.2476 126.6238 126.6876 115.9549 117.3566 121.4544 120.5453 117.9997 124.8404 108.6979 126.4616 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 7 7 18 18 2 2 3 3 1 1 11 11 1 1 8 8 7 7 14 14 1 1 6 6 7 7 16 16 11 11 17 17 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 7 7 9 9 13 13 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 8 11 6 10 5 12 1 10 1 10 10 14 10 14 12 16 12 16 9 15 9 15 8 15 8 15 13 17 13 17 4 5 4 5 0.017 179.9769 179.9824 -0.0125 -0.0407 -179.9657 -179.9794 0.0139 -0.0302 179.9631 -0.0149 179.9886 -179.9722 0.0313 1.2317 -179.1256 -178.8155 0.8272 0.0068 -179.9946 -179.9967 0.0019 0.0035 -179.9952 -179.9901 0.0112 179.5212 -0.1905 -0.1171 -179.8287 -179.431 0.6455 0.2877 -179.6358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 88 108 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 18 18 18 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= 3916 NPrTT= 20791 LenC2= 3477 LenP2D= 12202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.65D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01075 0.01743 0.01778 0.01868 0.02031 0.02111 0.02146 0.02164 0.02174 0.02275 0.02306 0.02326 0.02410 0.05518 0.09899 0.12499 0.14834 0.16001 0.16003 0.16222 0.17190 0.21312 0.22077 0.22869 0.24146 0.24989 0.25000 0.25277 0.26799 0.29524 0.33659 0.34964 0.35375 0.35831 0.35932 0.36385 0.39829 0.44197 0.45004 0.47517 0.48750 0.50162 0.50923 0.51778 0.53599 0.74814 0.77294 0.90405 RFO step: Lambda=-7.68704643D-06. 1 2 3 0.00281446 0.00000532 0.00000000 0.00000477 0.00000302 0.00000302 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.67729 2.63459 2.45363 2.43787 2.64908 1.88063 2.37487 2.71651 2.65299 2.71726 2.70332 2.05624 2.63066 2.05321 2.58931 2.07373 2.78984 2.06642 1.84482 1.90805 2.19037 2.01974 2.07306 1.90395 2.07112 2.30811 1.88068 2.18810 2.21441 2.05821 1.94666 2.27832 1.84867 2.24201 2.19250 2.18599 2.03007 2.06713 2.09094 2.13444 2.05781 2.13794 1.93245 2.21277 0.00002 3.14142 3.14158 0.00008 0.00330 3.13782 -3.13833 0.00315 -0.00292 3.13856 -0.00010 3.14142 -3.14147 0.00004 -0.00046 3.14132 3.14090 -0.00051 0.00014 -3.14149 -3.14137 0.00017 -0.00014 3.14150 3.14156 0.00001 -3.14095 -0.00009 0.00046 3.14132 -3.13847 -0.00433 0.00381 3.13796 -0.00026 0.00049 0.00058 0.00086 0.00004 0.00013 0.00047 0.00083 0.00056 0.00029 0.00022 0.00004 0.00012 0.00001 0.00007 0.00009 0.00033 0.00006 0.00032 0.00008 -0.00007 0.00000 0.00007 -0.00023 0.00022 0.00001 0.00010 -0.00003 -0.00007 0.00037 -0.00020 -0.00017 0.00001 -0.00003 0.00001 0.00001 -0.00015 0.00014 -0.00015 0.00018 -0.00003 -0.00006 0.00013 -0.00007 0.00000 0.00001 0.00000 -0.00002 -0.00020 0.00022 -0.00032 -0.00031 0.00030 0.00031 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00000 -0.00021 0.00024 -0.00023 0.00021 -0.00146 0.00218 0.00096 0.00104 0.00023 0.00041 0.00123 0.00092 0.00086 0.00081 -0.00021 0.00003 -0.00006 0.00004 0.00005 -0.00007 0.00029 -0.00007 0.00038 -0.00093 -0.00001 -0.00010 0.00012 0.00006 0.00059 -0.00065 -0.00001 -0.00040 0.00041 0.00118 -0.00089 -0.00029 0.00046 0.00040 -0.00086 -0.00040 -0.00079 0.00119 -0.00083 0.00135 -0.00052 -0.00113 0.00121 -0.00009 0.00002 0.00039 0.00011 -0.00010 -0.00348 0.00394 -0.00278 -0.00252 0.00225 0.00251 0.00006 0.00004 -0.00038 -0.00040 0.00065 0.00043 0.00113 0.00090 -0.00012 -0.00009 -0.00010 -0.00006 0.00014 0.00011 -0.00011 -0.00014 -0.00061 -0.00002 -0.00038 0.00021 -0.00372 0.00410 -0.00428 0.00353 -0.00041 -0.00047 -0.00008 0.00033 -0.00044 -0.00014 -0.00041 0.00055 0.00061 0.00004 0.00046 0.00008 0.00045 0.00002 -0.00006 0.00027 0.00066 0.00025 0.00065 0.00125 -0.00011 -0.00002 0.00013 -0.00035 0.00076 -0.00041 0.00002 0.00045 -0.00047 0.00019 -0.00013 -0.00006 -0.00019 -0.00051 0.00070 0.00037 -0.00030 -0.00007 0.00000 -0.00012 0.00012 0.00092 -0.00049 -0.00043 -0.00007 -0.00013 -0.00003 0.00004 0.00030 -0.00029 -0.00045 -0.00054 0.00057 0.00048 0.00007 0.00011 0.00014 0.00018 0.00009 0.00011 0.00001 0.00003 -0.00004 0.00000 -0.00008 -0.00004 0.00000 -0.00004 0.00009 0.00005 -0.00006 0.00009 -0.00008 0.00007 0.00067 0.00005 0.00053 -0.00009 -0.00187 0.00171 0.00088 0.00138 -0.00021 0.00027 0.00082 0.00147 0.00147 0.00085 0.00025 0.00011 0.00039 0.00007 -0.00001 0.00019 0.00095 0.00018 0.00103 0.00032 -0.00012 -0.00012 0.00026 -0.00029 0.00135 -0.00106 0.00001 0.00005 -0.00005 0.00137 -0.00102 -0.00035 0.00028 -0.00011 -0.00016 -0.00003 -0.00110 0.00113 -0.00084 0.00124 -0.00040 -0.00020 0.00073 -0.00050 -0.00004 0.00027 0.00008 -0.00006 -0.00319 0.00365 -0.00323 -0.00305 0.00282 0.00299 0.00013 0.00014 -0.00024 -0.00022 0.00074 0.00054 0.00114 0.00093 -0.00017 -0.00009 -0.00018 -0.00011 0.00014 0.00007 -0.00003 -0.00009 -0.00067 0.00007 -0.00046 0.00028 -0.00304 0.00415 -0.00376 0.00344 2.67543 2.63630 2.45450 2.43925 2.64887 1.88089 2.37569 2.71798 2.65446 2.71811 2.70357 2.05635 2.63105 2.05327 2.58930 2.07392 2.79079 2.06660 1.84585 1.90837 2.19025 2.01962 2.07331 1.90366 2.07248 2.30705 1.88068 2.18815 2.21436 2.05958 1.94564 2.27796 1.84895 2.24190 2.19234 2.18596 2.02897 2.06825 2.09010 2.13568 2.05740 2.13774 1.93318 2.21227 -0.00003 -3.14150 -3.14153 0.00001 0.00011 3.14147 -3.14156 0.00009 -0.00011 3.14155 0.00003 3.14156 3.14148 -0.00018 0.00029 -3.14133 -3.14115 0.00042 -0.00002 -3.14159 -3.14155 0.00007 0.00000 3.14157 3.14154 -0.00008 3.14156 -0.00002 -0.00001 -3.14158 -3.14152 -0.00017 0.00006 3.14140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000857 0.000230 0.009925 0.002813 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.566841e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 3 4 4 5 6 7 7 8 8 9 10 11 11 12 12 7 9 6 6 13 18 13 9 8 11 10 14 10 15 12 16 13 17 1.4168 1.3942 1.2984 1.2901 1.4018 0.9952 1.2567 1.4375 1.4039 1.4379 1.4305 1.0881 1.3921 1.0865 1.3702 1.0974 1.4763 1.0935 -DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = 0.0006|-DE/DX = 0.0009|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 A26 7 13 2 2 3 1 1 8 7 7 10 1 1 6 8 8 9 7 7 12 11 11 13 4 4 5 1 4 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 9 18 3 9 9 8 11 11 10 14 14 6 10 10 9 15 15 12 16 16 13 17 17 5 12 12 105.7003 109.3233 125.4988 115.7227 118.7775 109.0883 118.6667 132.245 107.7548 125.3689 126.8763 117.9266 111.5356 130.5378 105.9211 128.458 125.6209 125.2482 116.3142 118.4377 119.802 122.2944 117.9036 122.4951 110.721 126.7825 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 9 9 7 7 18 18 2 2 3 3 1 1 11 11 1 1 8 8 7 7 14 14 1 1 6 6 7 7 16 16 11 11 17 1 1 1 1 4 4 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 7 7 9 9 13 13 9 9 9 9 8 8 8 8 11 11 11 11 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 8 11 6 10 5 12 1 10 1 10 10 14 10 14 12 16 12 16 9 15 9 15 8 15 8 15 13 17 13 17 4 5 4 0.0009 -180.0097 -180.0008 0.0045 0.189 179.7839 -179.8133 0.1803 -0.1675 179.826 -0.0058 179.99 180.0068 0.0025 -0.0261 -180.0158 -180.0396 -0.0294 0.0083 -179.9943 -179.9874 0.01 -0.008 179.9945 179.9982 0.0007 180.0367 -0.005 0.0262 -180.0155 -179.8213 -0.2479 0.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:8,11,10,12,7,9,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18OO1O1OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s7;s1s6;s8s9;s7;s11;s4s5s12;s8;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.494637 0.000000 2.611121 2.199362 0.000000 5.088246 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0.72488 -0.84027 0.83464 -0.30138 1.08449 0.59807 0.69548 -0.19438 -0.53519 -0.09036 0.00279 -0.38459 0.08771 0.48947 0.06978 0.19364 0.05376 0.23272 0.32034 -0.03756 -0.01780 0.00268 0.04861 0.02624 -0.04589 0.04088 0.02010 -0.00253 -0.00856 0.00721 0.00954 -0.00244 0.00310 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 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 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 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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 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|18 H 1S|2S 1.13229 0.85930 0.95933 0.86182 1.02232 1.21630 1.22634 0.16007 0.31310 0.42626 1.13271 0.85885 0.98786 0.92927 0.90743 1.34408 1.05507 0.19060 0.43058 0.36717 1.13272 0.85883 0.98967 0.93033 1.35117 0.90924 1.04209 0.42194 0.19279 0.36272 1.13230 0.85942 0.95340 0.87056 1.07990 1.13338 1.26300 0.26867 0.32970 0.50949 1.13247 0.85922 0.97508 0.83435 1.23224 1.14236 1.02766 0.35662 0.29242 0.36886 1.15949 0.83059 0.89379 0.57646 0.99055 0.98775 1.00285 0.08664 0.10651 0.30575 1.17434 0.81390 0.78305 0.25988 0.92713 0.81376 0.84683 -0.15251 -0.08057 0.19056 1.17430 0.81415 0.75451 0.52089 0.90181 0.96174 0.79316 0.03973 0.15125 0.24417 1.17422 0.81409 0.78129 0.20303 0.74101 0.91320 0.93666 -0.02943 0.00911 0.19230 1.17433 0.81415 0.75791 0.51366 0.96013 0.90854 0.77369 0.11612 0.09103 0.21322 1.17436 0.81399 0.75976 0.52555 0.91534 0.97309 0.74088 0.04947 0.09982 0.21937 1.17439 0.81407 0.76063 0.53613 0.89425 0.96286 0.74994 0.07477 0.09965 0.22988 1.17452 0.81402 0.80682 0.18459 0.93158 0.81456 0.74903 0.13465 0.06664 0.16288 0.51024 0.20791 0.50713 0.19486 0.50997 0.21120 0.51049 0.20190 0.47771 0.13704 -2.8332 -3.4811 -0.0558 4.4887 -85.4386 -71.7753 -73.0533 -19.3647 0.1585 0.0234 -8.6829 4.9804 3.7025 -19.3647 0.1585 0.0234 -111.2117 -31.8642 0.1558 -5.1105 28.3717 -1.0963 5.1154 5.4134 -0.1951 -0.0758 -3545.2163 -623.7831 -68.4269 -437.7454 6.7326 -31.5432 0.3445 -0.0066 -0.0135 -681.4783 -578.9734 -127.1629 0.0997 -0.5561 14.4388 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:8,11,10,12,7,9,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18OO1O1OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s7;s1s6;s8s9;s7;s11;s4s5s12;s8;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.579255 0.000000 2.713394 2.301184 0.000000 5.094083 8.567326 6.918814 0.000000 5.206325 8.765311 7.642422 2.331819 0.000000 2.426391 1.298404 1.290066 7.299180 7.629245 0.000000 1.416763 4.552666 4.100968 4.861767 4.352942 3.597839 0.000000 2.297620 4.265464 4.551663 6.197239 5.379372 3.672011 1.403901 0.000000 1.394163 2.317858 2.348673 6.487755 6.471824 1.437517 2.240514 2.253194 0.000000 2.303571 2.907982 3.683994 7.089621 6.606963 2.570145 2.289590 1.430535 1.392085 0.000000 2.455472 5.913226 5.115139 3.645649 2.915535 4.855931 1.437914 2.598629 3.598496 3.710526 0.000000 2.910973 6.485228 5.205587 2.368362 2.445555 5.284854 2.493827 3.837064 4.271110 4.740248 1.370203 0.000000 4.385947 7.961500 6.622605 1.401832 1.256726 6.757868 3.825690 5.061896 5.736800 6.112475 2.463272 1.476319 0.000000 3.345311 5.165979 5.631177 6.640653 5.445891 4.702559 2.218877 1.088117 3.310317 2.258011 3.005684 4.360470 5.378621 0.000000 3.344733 2.808986 4.222529 8.172809 7.612377 2.966595 3.348102 2.271626 2.209127 1.086510 4.745349 5.818635 7.173189 2.759316 0.000000 3.426272 6.707218 6.130109 4.011889 2.585253 5.748899 2.161199 2.868755 4.400631 4.204533 1.097370 2.124555 2.645465 2.862359 5.137872 0.000000 2.643664 6.060357 4.478561 2.507872 3.376831 4.791618 2.795471 4.198876 4.031727 4.805341 2.161993 1.093501 2.210487 4.925874 5.887971 3.115286 0.000000 6.047947 9.547304 7.913742 0.995185 2.409320 8.284573 5.711988 7.001036 7.438388 7.974005 4.408992 3.234241 1.969463 7.348039 9.050517 4.587926 3.493678 0.000000 1.9787510 0.3267613 0.2804494 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= 135 135 135 135 135 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 3916 NPrTT= 20791 LenC2= 3469 LenP2D= 12107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.90D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 18 MxSgA2= 18. 1 Closed 1 0 1 -699.273363539644 -699.264276608233 0.009086931411 -697.221086430712 2.043190177521 -699.348847205444 -2.127760774732 -699.560670032600 -0.211822827155 -699.307944861691 0.252725170909 -699.587396073553 -0.279451211862 -699.584985220526 0.002410853027 -699.649585936021 -0.064600715495 -699.657251392659 -0.007665456638 -699.657957967076 -0.000706574418 -699.657978848912 -0.000020881835 -699.657992582450 -0.000013733538 -699.658003037210 -0.000010454760 -699.658007446461 -0.000004409251 -699.658009012989 -0.000001566528 -699.658037349872 -0.000028336883 -699.658037296816 0.000000053055 -699.658037337661 -0.000000040845 -699.658037404230 -0.000000066569 -699.658037478371 -0.000000074141 -699.658037479780 -0.000000001410 -699.658037479869 -0.000000000089 -699.658037479878 -0.000000000009 -699.658037479897 -0.000000000019 -699.658037480 25 6.976965924592e+02 -3.098744696008e+03 9.719728501938e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 4160749568 MDV= 4111956838 LenX= 4111956838 LenY= 4111936797 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.11467202e+00 -1.36957262e+00 -2.19371327e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 8 8 8 8 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.013399600 0.033930517 0.000176485 0.036213044 -0.029531990 -0.000354903 -0.024093134 0.034486099 0.000401268 -0.006671310 0.033560272 -0.000662338 -0.033638425 -0.044744795 0.000699724 0.011844462 0.014418470 -0.000020463 -0.027905373 -0.012514073 0.000394525 0.012756538 -0.018621049 -0.000041690 0.005714449 -0.008178999 -0.000093617 0.017777882 -0.016666932 -0.000259704 -0.026759344 0.014704930 -0.000307592 0.013522311 -0.009971181 0.000006920 0.045341073 0.012706740 0.000184509 -0.001958837 -0.003376989 -0.000014044 0.004383293 -0.000846660 -0.000036325 -0.002332419 -0.005684966 -0.000001732 0.001098012 0.006165914 -0.000050611 -0.011892623 0.000164694 -0.000020410 0.045341073 0.017084755 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.673639839380 -699.673763500743 -0.000123661363 -699.673753411908 0.000010088835 -699.673764570903 -0.000011158995 -699.673764784017 -0.000000213114 -699.673765484543 -0.000000700526 -699.673765543896 -0.000000059353 -699.673765546210 -0.000000002315 -699.673765546498 -0.000000000288 -699.673765546501 -0.000000000002 -699.673765546511 -0.000000000011 -699.673765547 11 6.967727888065e+02 -3.074293180800e+03 9.604247617290e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=50194271. IVT= 79346 IEndB= 79346 NGot= 4160749568 MDV= 4111956838 LenX= 4111956838 LenY= 4111936797 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 -18.884385 -18.825350 -18.813369 -18.811173 -18.780139 -14.230590 -10.054664 -10.044511 -10.021887 -9.971167 -9.967074 -9.965418 -9.953456 -1.126571 -1.077028 -1.029502 -0.967384 -0.949573 -0.799010 -0.794940 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-0.32727 -0.12410 -0.00280 -0.09940 0.06116 0.10355 0.19698 0.07390 -0.00357 0.25651 0.02929 -0.01733 0.00037 0.62478 0.69572 -0.00105 0.03724 -0.50031 -0.27123 -0.30849 0.75504 -0.63485 0.93421 -0.50297 -0.76413 -0.30299 -0.95955 -0.07226 -0.60510 0.23775 0.01953 -0.29072 -0.15233 0.44701 0.00802 0.14627 0.12512 -0.12179 0.34777 0.01586 -0.02015 -0.00303 0.04736 0.02635 -0.04331 -0.03300 0.02851 -0.00320 0.00711 -0.00640 0.01050 -0.00078 0.00230 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 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 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 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 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 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 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|18 H 1S|2S 1.13241 0.85921 0.96274 0.89103 1.00460 1.18448 1.22595 0.19330 0.32606 0.43836 1.13279 0.85880 0.99303 0.93553 0.92151 1.30093 1.05458 0.21341 0.41990 0.37577 1.13280 0.85877 0.99545 0.93411 1.33698 0.89960 1.03836 0.42645 0.19735 0.36601 1.13238 0.85935 0.95576 0.89250 1.06061 1.11706 1.26269 0.27150 0.34946 0.51705 1.13255 0.85916 0.97792 0.85331 1.21444 1.13170 1.02465 0.36236 0.31078 0.37925 1.15960 0.83055 0.89101 0.62815 0.97357 0.96933 0.98782 0.09722 0.10032 0.31078 1.17448 0.81392 0.78171 0.33452 0.91036 0.77785 0.83812 -0.14538 -0.09503 0.20475 1.17435 0.81418 0.75475 0.53513 0.89017 0.95351 0.78500 0.03320 0.15185 0.24759 1.17435 0.81410 0.78114 0.24741 0.72675 0.89511 0.91397 -0.03944 0.00870 0.19916 1.17437 0.81418 0.75996 0.51258 0.95521 0.89748 0.76831 0.11745 0.08029 0.21837 1.17439 0.81401 0.76003 0.53687 0.90571 0.97075 0.73863 0.04174 0.10338 0.21692 1.17439 0.81410 0.76071 0.52820 0.89037 0.96220 0.75482 0.06334 0.08880 0.22561 1.17464 0.81401 0.80688 0.23204 0.91849 0.79238 0.73270 0.12561 0.06072 0.17475 0.50739 0.21498 0.50342 0.19827 0.50459 0.21183 0.50547 0.20390 0.47239 0.14308 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C H H H H H -0.218137 -0.206244 -0.185860 -0.418352 -0.246097 0.051653 0.404707 -0.339732 0.278761 -0.298195 -0.262416 -0.262538 0.167767 0.277634 0.298315 0.283580 0.290626 0.384528 0.00000 -8.98152647e-01 -1.40873459e+00 3.07546122e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2829 -3.5806 0.0078 4.2465 -86.5159 -71.7248 -73.7053 -17.7743 0.0369 0.0065 -9.2006 5.5906 3.6100 -17.7743 0.0369 0.0065 -97.0375 -34.3500 0.6507 -2.1964 25.7063 0.2829 5.4106 5.3588 0.2144 0.1484 -3648.9834 -649.1584 -69.4882 -411.8232 1.1199 -16.6084 0.2005 -0.1322 0.0804 -702.9767 -595.9718 -132.0048 -0.3464 0.1381 17.6412 0 -699.6737655 7.685E-9 3.174E-4 -6.8404136,4.1564545,2.6839591,-13.2147925,0.0274508,0.0048437 C01 [X(C7H5N1O5)] -0.8981526 -1.4087346 0.0030755 @ -0.000477238 -0.000542330 0.000039058 0.000553049 -0.000170245 0.000285067 -0.000172482 0.000844249 0.000280631 0.000020109 -0.000039954 0.000237622 -0.000274810 -0.000388328 0.000330866 0.000335367 -0.000210274 -0.000796449 -0.000260220 0.000728007 -0.000015060 0.000225649 -0.000341708 -0.000020220 -0.000144228 -0.000170411 0.000172992 0.000219469 -0.000066348 0.000038201 -0.000478637 0.000007276 0.000016151 0.000513414 0.000016364 0.000303384 0.000055434 0.000408470 -0.000880246 0.000008514 -0.000044886 -0.000011259 0.000000380 -0.000019505 0.000002680 0.000072908 -0.000148770 0.000008289 -0.000063982 0.000102974 -0.000006020 -0.000132698 0.000035420 0.000014315 178.07859999999994 AuxInfo=1/0/N:8,11,10,12,7,9,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18OO1O1OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s7;s1s6;s8s9;s7;s11;s4s5s12;s8;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000022680 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5NO5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 178.07859999999994 0 1 AuxInfo=1/0/N:8,11,10,12,7,9,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18OO1O1OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s7;s1s6;s8s9;s7;s11;s4s5s12;s8;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23159.inp" -scrdir="/scratch/" chk=000022680-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 000022680 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 16 16 16 16 14 12 12 12 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 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 (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| 0.000881 0.000317 0.009493 0.003262 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.625453e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 717.4218466687 140 332 140 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:8,11,10,12,7,9,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18OO1O1OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s7;s1s6;s8s9;s7;s11;s4s5s12;s8;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; 0.000000 3.579254 0.000000 2.713393 2.301184 0.000000 5.094083 8.567325 6.918813 0.000000 5.206325 8.765312 7.642422 2.331819 0.000000 2.426391 1.298404 1.290066 7.299179 7.629246 0.000000 1.416764 4.552667 4.100968 4.861767 4.352942 3.597839 0.000000 2.297620 4.265464 4.551663 6.197240 5.379373 3.672011 1.403902 0.000000 1.394163 2.317858 2.348673 6.487755 6.471825 1.437516 2.240515 2.253194 0.000000 2.303571 2.907982 3.683994 7.089621 6.606964 2.570145 2.289591 1.430535 1.392085 0.000000 2.455473 5.913226 5.115139 3.645648 2.915535 4.855931 1.437914 2.598630 3.598496 3.710527 0.000000 2.910973 6.485228 5.205587 2.368362 2.445556 5.284853 2.493827 3.837064 4.271111 4.740248 1.370203 0.000000 4.385947 7.961499 6.622604 1.401832 1.256726 6.757867 3.825689 5.061897 5.736800 6.112475 2.463272 1.476319 0.000000 3.345311 5.165979 5.631176 6.640654 5.445892 4.702559 2.218877 1.088117 3.310317 2.258011 3.005685 4.360470 5.378621 0.000000 3.344732 2.808986 4.222529 8.172809 7.612378 2.966595 3.348102 2.271626 2.209127 1.086510 4.745349 5.818636 7.173189 2.759316 0.000000 3.426272 6.707218 6.130109 4.011890 2.585253 5.748899 2.161199 2.868756 4.400632 4.204533 1.097371 2.124555 2.645465 2.862359 5.137872 0.000000 2.643665 6.060358 4.478561 2.507871 3.376831 4.791619 2.795471 4.198876 4.031727 4.805341 2.161992 1.093500 2.210486 4.925874 5.887972 3.115286 0.000000 6.047948 9.547304 7.913742 0.995185 2.409319 8.284573 5.711988 7.001036 7.438388 7.974006 4.408992 3.234242 1.969463 7.348039 9.050518 4.587927 3.493678 0.000000 C7H5NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.07859999999994 AuxInfo=1/0/N:8,11,10,12,7,9,13,6,4,5,2,3,1/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,11.1,12.1/rA:18OO1O1OO1NC3C3C3C3C3C3C3HHHHH/rB:;;;;s2s3;s1;s7;s1s6;s8s9;s7;s11;s4s5s12;s8;s10;s11;s12;s4;/rC:;;;;;;;;;;;;;;;;;; 1.9787507 0.3267613 0.2804494 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= 3916 NPrTT= 20791 LenC2= 3469 LenP2D= 12107. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 140 RedAO= T EigKep= 1.90D-03 NBF= 140 NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140 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= 18 MxSgA2= 18. 1 Closed 1 0 1 -699.277994005556 -699.262588348269 0.015405657287 -697.176163895131 2.086424453138 -699.296660383609 -2.120496488477 -699.381556893694 -0.084896510086 -699.556227866522 -0.174670972828 -699.569074271824 -0.012846405302 -699.653903171845 -0.084828900021 -699.671451146503 -0.017547974658 -699.673419235000 -0.001968088498 -699.673613651159 -0.000194416159 -699.673700828061 -0.000087176902 -699.673704667328 -0.000003839267 -699.673714112361 -0.000009445033 -699.673721726158 -0.000007613797 -699.673725838205 -0.000004112047 -699.673768234897 -0.000042396692 -699.673765992424 0.000002242472 -699.673768353503 -0.000002361078 -699.673768390099 -0.000000036597 -699.673768421047 -0.000000030948 -699.673768426443 -0.000000005396 -699.673768426647 -0.000000000204 -699.673768426681 -0.000000000033 -699.673768426697 -0.000000000016 -699.673768427 25 6.967727754522e+02 -3.074293110737e+03 9.604247201893e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=50194219. IVT= 79294 IEndB= 79294 NGot= 939524096 MDV= 890731418 LenX= 890731418 LenY= 890711377 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= 9870 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=50120515. 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= 9870 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 7.67D-15 1.75D-09 XBig12= 1.21D+03 3.15D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 7.67D-15 1.75D-09 XBig12= 7.35D+02 8.03D+00. 54 vectors produced by pass 2 Test12= 7.67D-15 1.75D-09 XBig12= 2.08D+00 2.31D-01. 54 vectors produced by pass 3 Test12= 7.67D-15 1.75D-09 XBig12= 2.78D-03 8.32D-03. 52 vectors produced by pass 4 Test12= 7.67D-15 1.75D-09 XBig12= 5.30D-07 7.15D-05. 14 vectors produced by pass 5 Test12= 7.67D-15 1.75D-09 XBig12= 9.47D-11 2.09D-06. 2 vectors produced by pass 6 Test12= 7.67D-15 1.75D-09 XBig12= 1.36D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 284 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 128.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.979 7.326 117.595 0.013 0.014 39.435 529.252 35.681 310.657 0.064 0.095 56.204 (Enter /mnt/data/applications/G09/g09/l716.exe) PT533.500S 2017-04-29T18:46:10.000+02:00 -18.88439 -18.82535 -18.81337 -18.81117 -18.78014 -14.23059 -10.05466 -10.04451 -10.02189 -9.97117 -9.96707 -9.96542 -9.95346 -1.12657 -1.07703 -1.02950 -0.96738 -0.94957 -0.79901 -0.79494 -0.75607 -0.68818 -0.62686 -0.59636 -0.55998 -0.54021 -0.50787 -0.49486 -0.48691 -0.45861 -0.45528 -0.43854 -0.42987 -0.42233 -0.41184 -0.41045 -0.38851 -0.37256 -0.35020 -0.32032 -0.30628 -0.28889 -0.27722 -0.26961 -0.25127 -0.25079 -0.24561 -0.16235 -0.12061 -0.04703 -0.01644 0.01836 0.02114 0.02997 0.05723 0.07994 0.09059 0.09326 0.10940 0.12369 0.13729 0.14690 0.16022 0.18797 0.20437 0.22308 0.22611 0.23827 0.25275 0.25751 0.25936 0.28601 0.28808 0.29363 0.32657 0.33312 0.33588 0.35233 0.35908 0.37019 0.37949 0.38067 0.38568 0.41313 0.42144 0.42160 0.46256 0.50614 0.52450 0.53116 0.54430 0.54742 0.55983 0.59022 0.60552 0.62837 0.63666 0.63758 0.65588 0.70764 0.72607 0.73822 0.74071 0.74767 0.76900 0.76945 0.79478 0.82792 0.82969 0.85959 0.88616 0.89176 0.92482 0.94980 1.00167 1.07235 1.09841 1.13609 1.25910 1.30646 1.31476 1.34766 1.54490 1.55032 1.67940 1.70000 1.72089 22.22285 22.37328 22.39798 22.48903 22.56461 22.66732 22.69786 31.31906 41.43522 41.43897 41.46175 41.51849 41.53479 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O O O O N C C C C C C C H H H H H -0.218137 -0.206247 -0.185860 -0.418350 -0.246095 0.051654 0.404691 -0.339739 0.278772 -0.298188 -0.262410 -0.262532 0.167756 0.277638 0.298308 0.283583 0.290628 0.384528 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 C C C C C C C -0.218137 -0.206247 -0.185860 -0.033822 -0.246095 0.051654 0.404691 -0.062101 0.278772 0.000121 0.021173 0.028097 0.167756 0.00000 -8.79400949e-01 1.42051046e+00 -2.52749524e-03 2.26979250e+02 7.32627770e+00 1.17594615e+02 1.32305174e-02 1.40838991e-02 3.94353434e+01 -13.7246 -6.2768 -6.0933 0.0001 0.0003 0.0005 46.6360 55.4386 61.8253 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 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 46.6015 55.4202 61.8148 96.3564 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