Gaussian 09 GINC-KIMIK2125 CBGUSER 000093177 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.12040000000002 0 1 AuxInfo=1/0/N:9,10,6,7,5,12,11,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s5;s6;s7s9;s1s8;s2s8;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31717.inp" -scrdir="/scratch/" chk=000093177.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 000093177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 4 11 12 4 5 6 7 8 13 9 14 10 15 11 12 10 16 17 18 1.3465 1.3527 1.1648 1.4107 1.4013 1.4052 1.3921 1.3875 1.0889 1.392 1.0878 1.3971 1.0885 1.3801 1.4261 1.3893 1.0856 1.0862 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 1 1 3 3 3 8 3 3 9 4 4 10 5 5 11 6 6 10 7 7 9 1 1 8 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 5 6 6 3 7 7 8 13 13 9 14 14 10 15 15 11 12 12 10 16 16 9 17 17 8 18 18 118.223 118.0871 120.3294 121.5835 121.8384 120.0958 118.0658 120.2025 119.9048 119.8928 120.3983 120.6277 118.974 121.6142 119.797 118.5888 117.533 121.2412 121.2259 119.5742 120.1902 120.2356 120.0182 119.9092 120.0726 124.1162 114.3253 121.5586 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A29 A30 2 2 12 12 8 8 13 13 -1 -2 180.0036 estimate D2E/DX2|estimate D2E/DX2 179.9984 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 11 11 4 4 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 13 13 3 3 14 14 4 4 15 15 5 5 12 12 6 6 16 16 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 10 3 7 8 18 1 7 1 7 8 13 8 13 9 14 9 14 10 15 10 15 11 12 11 12 10 16 10 16 9 17 9 17 1 18 1 18 7 17 7 17 0.0049 179.9902 0.0004 179.9901 -0.0098 -179.9954 179.9947 0.0091 0.0094 -179.9906 -179.9951 0.0049 -0.0046 179.9967 180.0 0.0013 -179.9999 0.011 -0.014 179.9969 -0.0045 -179.9764 179.9955 0.0237 0.0047 179.9939 -179.9966 -0.0075 0.0144 -179.9998 -179.9963 -0.0106 -0.0006 -179.9895 179.9713 -0.0177 -0.0094 -179.9952 -179.9986 0.0157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 99 108 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= 3570 NPrTT= 18798 LenC2= 3376 LenP2D= 12371. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 6.68D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01744 0.02039 0.02047 0.02102 0.02122 0.02148 0.02156 0.02165 0.02182 0.02194 0.02213 0.02251 0.02297 0.02340 0.02344 0.07423 0.12504 0.15852 0.16000 0.16003 0.16017 0.16051 0.21420 0.22145 0.22671 0.23460 0.23832 0.24682 0.24958 0.34941 0.34956 0.35032 0.35122 0.35249 0.35330 0.35503 0.40970 0.41706 0.42148 0.43905 0.45126 0.45507 0.46518 0.46906 0.49404 0.51686 0.55755 1.20178 RFO step: Lambda=-5.51431445D-07. 1 2 0.00040663 0.00000022 0.00000017 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.63240 2.53148 2.26122 2.74248 2.69855 2.70784 2.70052 2.65376 2.06976 2.63833 2.07199 2.64145 2.06738 2.73314 2.71390 2.70715 2.06934 2.06979 2.07088 2.06176 2.05722 2.08115 2.14481 2.13404 2.06630 2.08285 2.08485 2.09767 2.10067 2.09837 2.08013 2.10468 2.09706 2.05456 2.13156 2.07067 2.12359 2.08892 2.10166 2.09649 2.08503 2.10527 2.09390 2.08401 2.15784 2.04232 2.08303 3.16105 3.14143 0.00000 3.14159 0.00000 3.14158 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 0.00000 -3.14158 3.14159 0.00000 -0.00001 3.14159 3.14159 -0.00001 0.00020 0.00002 -0.00021 -0.00008 0.00018 0.00004 -0.00003 0.00001 0.00002 0.00016 0.00001 0.00015 0.00002 0.00017 -0.00001 0.00007 0.00003 0.00000 0.00003 0.00000 0.00007 0.00007 -0.00014 -0.00005 0.00001 0.00004 -0.00001 -0.00006 0.00007 -0.00007 0.00010 -0.00004 -0.00002 0.00009 -0.00007 -0.00004 0.00014 -0.00010 -0.00001 -0.00004 0.00004 -0.00001 -0.00003 0.00004 0.00003 -0.00009 0.00006 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00001 -0.00015 -0.00029 -0.00004 -0.00009 -0.00014 -0.00011 -0.00002 0.00000 -0.00003 0.00002 -0.00002 -0.00007 -0.00006 -0.00011 -0.00005 -0.00005 -0.00002 0.00000 0.00008 0.00002 -0.00010 -0.00005 0.00001 0.00004 0.00003 -0.00007 0.00005 -0.00002 0.00007 -0.00005 0.00002 0.00003 -0.00005 -0.00009 0.00016 -0.00007 0.00000 0.00001 -0.00001 -0.00007 0.00007 0.00000 0.00003 -0.00006 0.00003 0.00018 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00042 -0.00003 -0.00006 -0.00012 0.00041 0.00014 -0.00002 0.00001 0.00006 0.00030 0.00004 0.00028 0.00007 0.00043 -0.00001 0.00020 0.00013 0.00004 0.00009 -0.00002 0.00021 0.00020 -0.00042 -0.00014 0.00002 0.00012 -0.00008 -0.00033 0.00041 -0.00025 0.00049 -0.00024 -0.00015 0.00047 -0.00032 -0.00011 0.00056 -0.00044 0.00004 -0.00025 0.00020 0.00004 -0.00021 0.00017 0.00015 -0.00038 0.00024 0.00034 0.00057 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 0.00001 0.00000 0.00039 -0.00005 -0.00021 -0.00041 0.00037 0.00005 -0.00016 -0.00010 0.00004 0.00031 0.00000 0.00030 0.00005 0.00036 -0.00007 0.00008 0.00008 -0.00001 0.00007 -0.00002 0.00029 0.00023 -0.00052 -0.00019 0.00004 0.00016 -0.00005 -0.00041 0.00046 -0.00027 0.00057 -0.00029 -0.00013 0.00050 -0.00037 -0.00020 0.00072 -0.00052 0.00005 -0.00024 0.00019 -0.00002 -0.00014 0.00017 0.00018 -0.00044 0.00027 0.00053 0.00055 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 2.63278 2.53144 2.26102 2.74206 2.69892 2.70789 2.70036 2.65366 2.06981 2.63864 2.07199 2.64175 2.06743 2.73350 2.71383 2.70723 2.06942 2.06978 2.07095 2.06174 2.05751 2.08138 2.14429 2.13384 2.06633 2.08301 2.08480 2.09726 2.10113 2.09810 2.08070 2.10439 2.09693 2.05506 2.13120 2.07046 2.12432 2.08841 2.10170 2.09626 2.08523 2.10525 2.09376 2.08417 2.15801 2.04188 2.08329 3.16157 3.14198 0.00000 -3.14159 0.00000 -3.14158 0.00000 3.14159 -3.14159 0.00000 0.00001 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14157 3.14159 -0.00001 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00001 3.14159 -3.14157 0.00001 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000061 0.002509 0.000407 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.944138e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 4 5 5 6 6 7 7 8 8 9 9 10 11 4 11 12 4 5 6 7 8 13 9 14 10 15 11 12 10 16 17 18 1.393 1.3396 1.1966 1.4513 1.428 1.4329 1.4291 1.4043 1.0953 1.3961 1.0964 1.3978 1.094 1.4463 1.4361 1.4326 1.095 1.0953 1.0959 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 4 4 4 5 1 1 3 3 3 8 3 3 9 4 4 10 5 5 11 6 6 10 7 7 9 1 1 8 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 5 6 6 3 7 7 8 13 13 9 14 14 10 15 15 11 12 12 10 16 16 9 17 17 8 18 18 118.1302 117.8701 119.2412 122.8886 122.2713 118.39 119.3387 119.453 120.1876 120.3594 120.2279 119.1829 120.5892 120.1528 117.7177 122.1295 118.6405 121.673 119.6865 120.4161 120.1203 119.4636 120.6233 119.9719 119.4048 123.6349 117.0164 119.3487 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001 A29 2 12 8 13 -1 181.1145 -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 11 11 4 4 5 5 6 6 4 4 6 6 4 4 5 5 1 1 3 3 3 3 13 13 3 3 14 14 4 4 15 15 5 5 12 12 6 6 16 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 4 4 11 11 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 10 10 10 3 7 8 18 1 7 1 7 8 13 8 13 9 14 9 14 10 15 10 15 11 12 11 12 10 16 10 16 9 17 9 17 1 18 1 18 7 17 7 -0.0001 -180.0001 -0.0002 -180.0005 0.0003 180.0003 -180.0 0.0 -0.0002 179.9999 -179.9999 0.0002 0.0 -180.0 -180.0003 -0.0002 -180.0002 0.0 -0.0002 -180.0 -0.0001 180.0003 179.9998 0.0002 0.0001 -179.9998 180.0001 0.0001 0.0003 180.0004 180.0001 0.0002 0.0003 180.0006 -180.0001 0.0002 -0.0003 179.9997 179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 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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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.15974 0.83026 0.88888 0.75369 0.94788 1.16382 0.82240 -0.10897 0.26777 0.27601 1.16039 0.82964 0.94934 0.75264 1.07240 0.83014 0.82702 0.15171 0.20198 0.21472 1.17425 0.81382 0.76246 0.33489 0.93930 0.93812 0.78371 -0.12649 -0.24463 0.20524 1.17427 0.81378 0.77154 0.31246 0.93857 0.91077 0.79014 -0.03788 0.13316 0.20763 1.17436 0.81383 0.75679 0.58718 0.93586 0.95922 0.72880 0.05283 0.21960 0.21078 1.17435 0.81401 0.75419 0.54573 0.92901 0.94453 0.75814 0.07114 0.16853 0.23701 1.17436 0.81398 0.75748 0.52739 0.92373 0.95938 0.74692 0.03416 0.15023 0.21856 1.17420 0.81401 0.75685 0.33476 0.89064 0.95458 0.83597 -0.14335 -0.26347 0.21946 1.17437 0.81408 0.75700 0.52410 0.94176 0.93929 0.74835 0.07690 0.03931 0.23368 1.17439 0.81410 0.75896 0.52302 0.95446 0.92577 0.74207 0.13224 -0.04457 0.23519 1.17436 0.81398 0.76585 0.53855 0.90704 0.95287 0.74979 0.23972 0.18275 0.20301 1.17453 0.81359 0.78337 0.31067 0.95489 0.81023 0.80308 0.16006 0.25047 0.20232 0.51598 0.21012 0.51845 0.23651 0.51444 0.21829 0.51919 0.23613 0.51871 0.23642 0.51837 0.19952 -4.6632 -1.6167 0.0006 4.9355 -77.6349 -65.2299 -70.9626 5.4183 0.0037 -0.0007 -6.3591 6.0459 0.3132 5.4183 0.0037 -0.0007 -141.1173 -18.7614 0.0002 -2.5293 23.7937 0.0117 9.4373 1.8139 0.0013 -0.0020 -2596.6748 -538.9107 -75.4070 100.3829 0.0848 10.1668 -0.0004 0.0017 0.0042 -423.8119 -405.0701 -113.0821 -0.0094 0.0059 -4.5637 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:9,10,6,7,5,12,11,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s5;s6;s7s9;s1s8;s2s8;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.869092 0.000000 2.491062 4.935799 0.000000 1.393003 5.426953 1.451256 0.000000 2.863821 3.583367 1.428012 2.466361 0.000000 3.778477 6.086747 1.432927 2.488189 2.512915 0.000000 2.423977 6.855205 2.486093 1.429053 3.773264 2.851421 0.000000 2.456158 2.632600 2.446105 2.797588 1.404311 3.778395 4.226633 0.000000 4.237887 7.353993 2.452925 2.845356 3.776430 1.396145 2.458883 4.898008 0.000000 3.705223 7.685270 2.842812 2.450056 4.269840 2.454918 1.397797 5.077550 1.432561 0.000000 1.339604 3.568641 2.799835 2.344059 2.451726 4.230492 3.641224 1.446315 5.031891 4.793533 0.000000 3.740476 1.196588 3.776557 4.232003 2.480420 4.992225 5.660734 1.436136 6.215472 6.495910 2.492329 0.000000 3.959046 3.596607 2.193572 3.468706 1.095272 2.768750 4.672195 2.174051 4.155905 4.937298 3.454295 2.726085 0.000000 4.671411 6.125190 2.188068 3.479641 2.753619 1.096449 3.947867 4.147763 2.170116 3.453730 4.897827 5.146245 2.556111 0.000000 2.612897 7.400579 3.464962 2.166422 4.630845 3.945152 1.094013 4.831170 3.464526 2.185697 3.947800 6.228903 5.606018 5.041558 0.000000 5.332551 8.250177 3.447986 3.940257 4.671884 2.163966 3.442256 5.884381 1.095047 2.189651 6.108166 7.146444 4.873032 2.503620 4.363359 0.000000 4.585938 8.763638 3.937985 3.444202 5.365122 3.438733 2.164062 6.145682 2.189206 1.095283 5.763210 7.571229 6.016273 4.348802 2.526906 2.508941 0.000000 2.080659 3.532343 3.895694 3.328922 3.441389 5.326048 4.503443 2.201454 6.093857 5.749797 1.095863 2.710496 4.359261 5.981533 4.607830 7.177670 6.662597 0.000000 2.7123361 0.5967268 0.4891184 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= 130 130 130 130 130 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 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= 3570 NPrTT= 18798 LenC2= 3367 LenP2D= 12291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -493.351539007144 -493.355274964969 -0.003735957824 -493.416065062786 -0.060790097818 -493.309473305929 0.106591756857 -493.469077595167 -0.159604289237 -493.475004551153 -0.005926955986 -493.475200259695 -0.000195708542 -493.475231736548 -0.000031476854 -493.475243573354 -0.000011836806 -493.475150732538 0.000092840817 -493.475150693005 0.000000039533 -493.475150832012 -0.000000139007 -493.475150884447 -0.000000052435 -493.475150908834 -0.000000024387 -493.475150909377 -0.000000000543 -493.475150909415 -0.000000000038 -493.475150909438 -0.000000000023 -493.475150909437 0.000000000001 -493.475150909 18 4.918470339544e+02 -2.318516537030e+03 7.472940079074e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.83464977e+00 -6.36071844e-01 2.42952058e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.030544689 0.025924765 0.000000902 0.065297571 -0.015909619 -0.000020217 0.006771358 -0.020074394 -0.000005955 -0.006967661 -0.003189327 0.000031882 0.008576423 -0.019496741 0.000010552 -0.015255478 -0.014851995 0.000003729 -0.035134161 0.015211270 -0.000029255 0.014684822 -0.030752169 -0.000031759 0.006501815 -0.026872404 -0.000017406 -0.002553998 0.027243705 0.000022483 -0.021388189 0.052608638 -0.000013235 -0.055539007 0.013859550 0.000037901 0.000802939 -0.004352423 -0.000000277 0.003848523 -0.005057214 0.000001478 0.003067355 0.005059385 0.000002710 -0.004193640 -0.004900624 0.000005461 -0.005435385 0.002697957 -0.000005464 0.006372023 0.002851642 0.000006471 0.065297571 0.018459523 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -493.488726528952 -493.488794590270 -0.000068061318 -493.488791584697 0.000003005573 -493.488797088929 -0.000005504232 -493.488797356434 -0.000000267505 -493.488797411942 -0.000000055507 -493.488797416944 -0.000000005002 -493.488797417886 -0.000000000942 -493.488797417968 -0.000000000082 -493.488797417999 -0.000000000031 -493.488797418001 -0.000000000002 -493.488797418 11 4.909774072844e+02 -2.297494057209e+03 7.373330577994e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=39779989. IVT= 72706 IEndB= 72706 NGot= 4160749568 MDV= 4122145832 LenX= 4122145832 LenY= 4122127967 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= 8778 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 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 -14.029062 -14.024353 -9.971802 -9.968006 -9.967218 -9.961618 -9.956694 -9.951652 -9.937153 -9.936009 -9.935753 -9.929245 -0.893569 -0.848774 -0.798766 -0.772610 -0.716440 -0.700845 -0.624356 -0.606441 -0.570395 -0.528940 -0.500854 -0.488196 -0.448812 -0.423042 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0.00002 0.00021 -0.25631 -0.21709 -0.13739 -0.00012 -0.29510 -0.26209 -0.75121 0.52970 -0.35702 -0.32336 0.12982 -0.05782 -0.32406 0.00002 -0.28363 0.39516 -0.00005 -0.77995 -0.76029 -0.00004 -2.33926 0.14623 0.00010 -0.59740 -0.13251 0.54358 -0.99581 -0.00001 0.09839 0.23403 0.48605 0.00006 0.15858 0.65752 0.57724 -0.00018 -0.34127 -0.64313 -0.00148 1.25809 0.00002 0.21571 1.45700 -1.19791 0.97779 -0.00062 0.66684 1.49110 0.89336 -0.00001 -0.83828 2.06313 -0.50533 -1.29810 0.59624 -0.43229 0.74086 -0.59653 -1.55731 -0.25777 0.61444 0.19010 1.54675 1.28589 0.49752 -0.13903 -0.39631 -1.17952 -3.11803 0.66091 -0.15108 2.08060 1.15972 -1.55968 -0.09679 -0.08379 0.06717 0.00275 -0.01555 0.07837 -0.02058 -0.00379 0.07719 0.00435 0.04026 -0.08054 1 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 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 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 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 1.15980 0.83023 0.89130 0.76870 0.94716 1.14389 0.81962 -0.09481 0.26648 0.28176 1.16046 0.82960 0.95501 0.76972 1.05429 0.81880 0.82329 0.15748 0.21502 0.22726 1.17434 0.81391 0.75840 0.39440 0.92391 0.91690 0.77430 -0.12359 -0.26983 0.21295 1.17439 0.81386 0.76584 0.40390 0.91504 0.88557 0.77475 -0.02834 0.10840 0.21667 1.17441 0.81388 0.75665 0.59502 0.92234 0.95188 0.72559 0.05104 0.20828 0.21769 1.17438 0.81404 0.75415 0.55545 0.92009 0.93624 0.75583 0.06758 0.16320 0.24179 1.17441 0.81402 0.75783 0.54189 0.90900 0.95605 0.74266 0.04075 0.13598 0.22355 1.17429 0.81408 0.75409 0.38802 0.87718 0.93299 0.82456 -0.14104 -0.23944 0.22813 1.17442 0.81413 0.75659 0.53961 0.93548 0.92262 0.74392 0.07412 0.03953 0.23814 1.17443 0.81414 0.75820 0.54133 0.94879 0.91071 0.73813 0.12749 -0.04110 0.23967 1.17443 0.81402 0.76833 0.54859 0.90659 0.92777 0.74271 0.21421 0.17988 0.20694 1.17458 0.81365 0.78524 0.34539 0.94639 0.79566 0.79140 0.14225 0.25307 0.20871 0.51202 0.21629 0.51411 0.24412 0.51066 0.22160 0.51474 0.24789 0.51447 0.24668 0.51365 0.21426 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C H H H H H H -0.014133 -0.010930 0.424311 -0.030089 -0.416767 -0.382755 -0.296132 0.387149 -0.238553 -0.211793 -0.483477 -0.256337 0.271690 0.241767 0.267745 0.237370 0.238851 0.272084 0.00000 -1.89559165e+00 -6.35615549e-01 -6.63418748e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.8181 -1.6156 -0.0002 5.0818 -78.3742 -64.6115 -71.7663 5.0811 -0.0011 -0.0001 -6.7902 6.9725 -0.1823 5.0811 -0.0011 -0.0001 -148.9638 -19.2059 -0.0010 -2.5774 22.3645 -0.0072 9.2342 1.8159 0.0002 0.0011 -2694.0862 -555.5886 -77.1756 90.3989 -0.0485 4.5540 0.0079 -0.0217 0.0098 -433.9972 -420.3648 -117.6949 0.0045 -0.0077 -6.3306 0 -493.4887974 4.631E-9 1.194E-4 -5.0483578,5.1839022,-0.1355444,3.7776858,-0.0008112,-0.0000447 C01 [X(C10H6N2)] -1.8955916 -0.6356155 -0.0000663 @ 0.000148281 0.000175130 0.000000225 -0.000204464 0.000061288 -0.000005048 -0.000206871 0.000319762 0.000000735 -0.000216000 -0.000257315 0.000000374 0.000176271 -0.000044394 -0.000000510 0.000276825 -0.000182479 0.000000107 0.000239236 0.000132582 -0.000000482 0.000047230 -0.000269284 -0.000004843 -0.000132717 0.000053710 -0.000000219 -0.000142344 -0.000066518 0.000000156 0.000017381 0.000059323 -0.000000663 0.000215544 0.000027395 0.000009889 -0.000053779 -0.000033105 -0.000000170 -0.000061642 -0.000023473 0.000000109 -0.000082399 0.000003156 -0.000000045 0.000005757 -0.000054788 -0.000000158 0.000007252 0.000027638 0.000000236 -0.000033560 0.000071370 0.000000308 148.12040000000002 AuxInfo=1/0/N:9,10,6,7,5,12,11,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s5;s6;s7s9;s1s8;s2s8;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000093177 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C10H6N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.12040000000002 0 1 AuxInfo=1/0/N:9,10,6,7,5,12,11,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s5;s6;s7s9;s1s8;s2s8;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-644.inp" -scrdir="/scratch/" chk=000093177-Freq.chk nprocshared=8 mem=31GB #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 000093177 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000281 0.000116 0.002493 0.000651 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.531862e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 575.6947948398 132 312 132 40 40 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 0 148.12040000000002 AuxInfo=1/0/N:9,10,6,7,5,12,11,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s5;s6;s7s9;s1s8;s2s8;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 0.000000 4.869092 0.000000 2.491062 4.935799 0.000000 1.393004 5.426954 1.451257 0.000000 2.863820 3.583367 1.428012 2.466361 0.000000 3.778477 6.086747 1.432926 2.488189 2.512915 0.000000 2.423977 6.855205 2.486093 1.429052 3.773264 2.851421 0.000000 2.456157 2.632600 2.446105 2.797588 1.404311 3.778395 4.226633 0.000000 4.237888 7.353993 2.452925 2.845357 3.776430 1.396144 2.458884 4.898008 0.000000 3.705224 7.685270 2.842812 2.450056 4.269840 2.454918 1.397797 5.077550 1.432562 0.000000 1.339604 3.568640 2.799836 2.344060 2.451725 4.230492 3.641224 1.446314 5.031891 4.793533 0.000000 3.740476 1.196587 3.776557 4.232004 2.480420 4.992225 5.660734 1.436137 6.215472 6.495910 2.492329 0.000000 3.959046 3.596607 2.193573 3.468707 1.095273 2.768751 4.672195 2.174051 4.155905 4.937299 3.454295 2.726085 0.000000 4.671411 6.125190 2.188068 3.479641 2.753619 1.096449 3.947867 4.147763 2.170116 3.453730 4.897827 5.146245 2.556111 0.000000 2.612897 7.400579 3.464963 2.166421 4.630845 3.945152 1.094013 4.831170 3.464526 2.185697 3.947800 6.228903 5.606018 5.041558 0.000000 5.332551 8.250177 3.447986 3.940257 4.671884 2.163966 3.442256 5.884382 1.095046 2.189651 6.108167 7.146444 4.873032 2.503620 4.363359 0.000000 4.585938 8.763637 3.937984 3.444201 5.365122 3.438732 2.164062 6.145681 2.189206 1.095283 5.763210 7.571229 6.016273 4.348802 2.526906 2.508941 0.000000 2.080659 3.532343 3.895695 3.328922 3.441389 5.326049 4.503443 2.201454 6.093858 5.749798 1.095863 2.710497 4.359261 5.981534 4.607830 7.177671 6.662597 0.000000 C10H6N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.12040000000002 AuxInfo=1/0/N:9,10,6,7,5,12,11,8,3,4,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.2,7.3,8.3,9.3,10.3,11.1,12.2/rA:18N2N1C3C3C3C3C3C3C3C3C3C2HHHHHH/rB:;;s1s3;s3;s3;s4;s5;s6;s7s9;s1s8;s2s8;s5;s6;s7;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;;; 2.7123360 0.5967268 0.4891184 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= 3570 NPrTT= 18798 LenC2= 3367 LenP2D= 12291. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 132 RedAO= T EigKep= 7.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 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= 129 130 130 130 130 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -493.376582419150 -493.364578586497 0.012003832653 -493.433227166068 -0.068648579571 -493.462691476447 -0.029464310379 -493.484937549158 -0.022246072710 -493.488641192658 -0.003703643501 -493.488825345806 -0.000184153148 -493.488830039507 -0.000004693701 -493.488833463742 -0.000003424235 -493.488790668815 0.000042794927 -493.488790682679 -0.000000013864 -493.488790729346 -0.000000046667 -493.488790779824 -0.000000050479 -493.488790790359 -0.000000010535 -493.488790791149 -0.000000000790 -493.488790791239 -0.000000000090 -493.488790791249 -0.000000000010 -493.488790791252 -0.000000000003 -493.488790791 18 4.909774454194e+02 -2.297494115554e+03 7.373330845034e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=39780205. IVT= 72922 IEndB= 72922 NGot= 4160749568 MDV= 4122145616 LenX= 4122145616 LenY= 4122127751 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= 8778 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= 4160749252 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=39712808. 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= 8778 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= 6.46D-15 1.75D-09 XBig12= 6.80D+02 1.76D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 6.46D-15 1.75D-09 XBig12= 1.88D+02 3.89D+00. 54 vectors produced by pass 2 Test12= 6.46D-15 1.75D-09 XBig12= 1.47D+00 1.78D-01. 54 vectors produced by pass 3 Test12= 6.46D-15 1.75D-09 XBig12= 8.70D-04 3.23D-03. 44 vectors produced by pass 4 Test12= 6.46D-15 1.75D-09 XBig12= 3.67D-07 1.34D-04. 12 vectors produced by pass 5 Test12= 6.46D-15 1.75D-09 XBig12= 5.78D-11 8.93D-07. 2 vectors produced by pass 6 Test12= 6.46D-15 1.75D-09 XBig12= 5.33D-15 6.90D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 274 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 212.849 -1.861 111.723 0.004 0.002 45.130 472.102 -5.209 253.009 0.012 0.007 66.306 (Enter /mnt/data/applications/G09/g09/l716.exe) PT409.300S 2017-06-19T13:27:13.000+02:00 -14.02906 -14.02435 -9.97180 -9.96801 -9.96722 -9.96162 -9.95669 -9.95165 -9.93715 -9.93601 -9.93575 -9.92924 -0.89357 -0.84877 -0.79876 -0.77261 -0.71644 -0.70085 -0.62436 -0.60644 -0.57040 -0.52894 -0.50085 -0.48820 -0.44881 -0.42304 -0.41325 -0.40022 -0.39902 -0.38753 -0.35044 -0.34309 -0.33610 -0.32071 -0.31484 -0.31001 -0.29308 -0.25300 -0.23440 -0.22705 -0.11659 -0.08756 -0.04596 -0.02796 -0.01683 0.05626 0.07049 0.08345 0.09971 0.10315 0.11551 0.12472 0.13641 0.14075 0.17140 0.18833 0.19408 0.20452 0.21880 0.23165 0.24305 0.25027 0.26283 0.27399 0.27896 0.29094 0.30459 0.30673 0.31336 0.33163 0.33164 0.33427 0.35321 0.36616 0.36775 0.37234 0.38043 0.38467 0.39857 0.40255 0.41272 0.42125 0.43509 0.44029 0.46472 0.46739 0.49897 0.52419 0.53007 0.57016 0.59066 0.59749 0.61551 0.61860 0.63314 0.65249 0.66330 0.69088 0.71820 0.74644 0.77497 0.84566 0.87492 0.90095 0.91180 0.93977 0.95667 0.96120 1.00886 1.02874 1.06482 1.11362 1.11769 1.16783 1.22726 1.26905 1.32519 1.35129 1.43005 1.47416 22.23812 22.41954 22.51104 22.54378 22.57584 22.60271 22.64100 22.65953 22.71634 22.74871 31.46878 31.52945 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 N N C C C C C C C C C C H H H H H H -0.014130 -0.010938 0.424287 -0.030078 -0.416748 -0.382752 -0.296139 0.387147 -0.238548 -0.211793 -0.483485 -0.256321 0.271685 0.241765 0.267744 0.237366 0.238849 0.272087 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N C C C C C C C C C C -0.014130 -0.010938 0.424287 -0.030078 -0.145063 -0.140987 -0.028394 0.387147 -0.001181 0.027056 -0.211398 -0.256321 0.00000 1.90468365e+00 -6.07879311e-01 6.63867954e-05 2.12848996e+02 -1.86062179e+00 1.11722724e+02 3.82392823e-03 2.45170694e-03 4.51298040e+01 -0.0012 -0.0007 -0.0005 4.0898 8.9894 13.5903 85.7891 131.2234 178.8314 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 85.7737 131.2232 178.8308 221.3898 357.3086 386.4291 392.4372 443.7898 477.1347 512.1775 554.3067 562.3549 607.7454 658.9035 664.9963 750.4241 768.4858 799.9607 878.7909 881.5867 931.1608 942.0647 964.0331 976.6543 1002.9322 1017.6333 1118.1288 1152.5911 1177.4420 1205.5006 1250.3540 1274.1632 1356.5160 1364.0068 1386.6683 1424.0784 1454.2794 1482.6347 1554.2555 1588.2725 1624.3990 2176.2119 3128.9102 3137.6053 3143.4649 3149.6173 3161.6274 3176.2030 6.4625 8.6759 3.7322 6.7048 5.1450 4.1082 9.2239 4.0141 2.9215 7.1807 7.8344 5.3483 7.1200 2.8998 9.4874 5.1378 1.3568 2.7390 5.4851 1.5076 1.5871 1.4626 5.2370 1.3986 1.3403 2.1680 1.7813 1.7958 1.2708 2.2512 2.0320 1.6382 2.2378 3.2452 2.4207 5.4552 2.6210 3.3058 7.2077 5.7200 6.5582 12.6302 1.0876 1.0925 1.0897 1.0937 1.0953 1.0994 0.0280 0.0880 0.0703 0.1936 0.3870 0.3614 0.8370 0.4658 0.3919 1.1098 1.4183 0.9965 1.5494 0.7418 2.4719 1.7047 0.4721 1.0327 2.4958 0.6903 0.8108 0.7648 2.8676 0.7860 0.7943 1.3228 1.3121 1.4056 1.0380 1.9275 1.8717 1.5670 2.4261 3.5574 2.7425 6.5183 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