Gaussian 09 GINC-KIMIK2026 CBGUSER 000061230 EM64L-G09RevD.01 4-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 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2/rA:25N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14707.inp" -scrdir="/scratch/" chk=000061230.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000061230 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 5 5 6 8 5 7 9 10 16 11 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.1414 1.3386 1.4541 1.3949 1.3948 1.492 1.3763 1.3762 1.3948 1.0858 1.3948 1.0857 1.3948 1.086 1.3949 1.0858 1.3949 1.0861 1.3949 1.086 1.3948 1.0862 1.3948 1.086 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 6 5 5 7 1 1 3 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 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 12 12 12 13 13 13 14 14 14 15 15 15 6 8 8 7 9 9 3 4 4 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 119.9875 120.018 119.9945 118.6144 118.6435 122.7421 119.4445 116.8144 123.7411 120.0048 122.2469 117.7483 118.6309 121.6319 119.7373 120.0007 122.3652 117.6341 118.6271 121.631 119.742 119.9972 120.0355 119.9673 119.9956 120.0068 119.9976 120.0048 120.0313 119.9639 120.0006 119.9975 120.0019 119.998 120.0017 120.0003 120.0038 119.9962 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A40 A41 2 2 1 1 5 5 18 18 -1 -2 180.9177 estimate D2E/DX2|estimate D2E/DX2 179.9941 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 15 1 4 1 4 10 16 10 16 12 18 12 18 1 3 1 3 11 17 11 17 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 25 179.995 -0.0049 0.0186 -179.9814 -179.9765 0.0233 0.0 179.9997 179.9717 -0.0182 -0.0047 -179.9947 -89.9955 90.0045 90.0286 -89.9714 -179.9818 0.0072 -0.007 179.982 179.9839 -0.0032 0.0091 -179.9781 0.0 -180.0 -179.9998 0.0003 0.0002 179.992 -179.989 0.0028 0.0095 179.9993 179.9999 -0.0103 -0.0043 -179.9935 179.9831 -0.0061 0.0047 -179.9993 -179.9953 0.0007 0.0043 179.9897 -179.9875 -0.0021 -0.0095 179.9946 -179.9993 0.0047 -0.0022 -179.9877 179.987 0.0015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 133 150 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5666 LenP2D= 19498. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.23D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 133 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00871 0.01129 0.01374 0.01908 0.01912 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.02207 0.02269 0.02290 0.02373 0.02504 0.08202 0.14574 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16016 0.16066 0.21980 0.21991 0.22000 0.22020 0.22952 0.23616 0.24589 0.24996 0.25030 0.25815 0.32447 0.34998 0.35252 0.35263 0.35274 0.35277 0.35280 0.35284 0.35298 0.35308 0.35311 0.38379 0.42162 0.42265 0.42488 0.43174 0.45598 0.46004 0.46484 0.46487 0.46491 0.47060 0.47966 0.49419 0.57619 1.13637 RFO step: Lambda=-1.75563693D-06. 1 2 0.00051775 0.00000046 0.00000044 0.00000006 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.24839 2.50770 2.78560 2.69500 2.69895 2.84460 2.68216 2.68215 2.66494 2.06944 2.67075 2.07069 2.66137 2.07257 2.67075 2.07069 2.67213 2.07131 2.67283 2.07032 2.67558 2.07131 2.67283 2.07032 2.06967 2.07076 2.08606 2.13172 2.06540 2.10134 2.10132 2.08040 2.08224 2.03483 2.16611 2.10436 2.08567 2.09316 2.10126 2.08203 2.09990 2.10542 2.09559 2.08218 2.10126 2.08203 2.09989 2.10672 2.08290 2.09357 2.09582 2.09126 2.09610 2.10558 2.08415 2.09346 2.09582 2.09126 2.09611 2.07889 2.10307 2.10122 2.09181 2.09568 2.09569 3.13441 3.14148 3.14148 -0.00008 -0.00010 3.14153 3.14159 -0.00002 -0.00002 3.14156 3.14159 0.00000 0.00001 -3.14158 -1.57870 1.56286 1.58017 -1.56146 -3.12747 0.01140 -0.00294 3.13593 3.12745 -0.01142 0.00293 -3.13595 0.00000 -3.14159 -3.14158 0.00002 0.00048 -3.13968 -3.13836 0.00467 0.00001 3.14159 -3.14159 -0.00001 -0.00045 3.13968 3.13839 -0.00465 0.00002 3.14159 -3.14157 0.00000 0.00202 -3.13862 -3.14101 0.00154 -0.00002 3.14159 3.14158 0.00001 -0.00204 3.13861 3.14102 -0.00153 -0.00104 0.00002 0.00002 -0.00016 -0.00014 0.00009 -0.00019 -0.00019 0.00003 -0.00003 0.00004 -0.00006 0.00007 -0.00003 0.00004 -0.00006 -0.00003 -0.00004 -0.00003 -0.00001 -0.00004 -0.00004 -0.00003 -0.00001 0.00000 -0.00004 0.00002 -0.00011 0.00009 -0.00007 -0.00008 0.00015 0.00002 0.00004 -0.00006 -0.00002 0.00011 -0.00009 -0.00006 0.00009 -0.00003 -0.00002 0.00008 -0.00006 -0.00006 0.00008 -0.00002 -0.00004 0.00006 -0.00002 -0.00001 0.00003 -0.00001 -0.00005 0.00006 -0.00001 -0.00001 0.00003 -0.00001 0.00004 -0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00017 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 0.00000 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 -0.00078 0.00004 -0.00022 -0.00013 -0.00001 0.00062 -0.00003 -0.00003 0.00029 0.00013 0.00035 0.00002 0.00021 0.00019 0.00035 0.00002 0.00012 0.00008 0.00014 0.00010 0.00026 0.00005 0.00013 0.00010 0.00015 0.00013 -0.00012 0.00005 0.00007 -0.00017 -0.00016 0.00032 -0.00010 -0.00033 0.00044 0.00005 0.00048 -0.00053 -0.00015 0.00048 -0.00033 -0.00002 0.00041 -0.00039 -0.00015 0.00049 -0.00033 -0.00004 0.00000 0.00004 -0.00009 0.00014 -0.00005 0.00001 -0.00010 0.00009 -0.00008 0.00013 -0.00005 -0.00007 -0.00006 0.00013 0.00015 -0.00008 -0.00007 -0.00149 0.00004 0.00004 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00032 -0.00031 0.00017 0.00018 0.00024 0.00009 -0.00025 -0.00040 -0.00024 -0.00009 0.00025 0.00040 0.00000 0.00000 -0.00001 -0.00001 0.00004 0.00011 0.00018 0.00025 -0.00001 0.00000 0.00000 0.00001 -0.00004 -0.00011 -0.00019 -0.00026 -0.00001 0.00000 -0.00001 0.00000 0.00018 0.00014 0.00011 0.00007 0.00002 0.00001 0.00001 0.00000 -0.00018 -0.00014 -0.00011 -0.00007 -0.00030 0.00012 0.00021 -0.00032 -0.00033 -0.00021 -0.00049 -0.00048 -0.00017 -0.00023 -0.00020 -0.00021 -0.00003 -0.00030 -0.00020 -0.00021 -0.00021 -0.00021 -0.00021 -0.00015 -0.00036 -0.00019 -0.00020 -0.00015 -0.00016 -0.00024 0.00017 -0.00041 0.00024 -0.00017 -0.00019 0.00036 0.00011 0.00043 -0.00053 -0.00015 0.00035 -0.00020 -0.00020 0.00017 0.00003 -0.00005 0.00027 -0.00021 -0.00020 0.00016 0.00004 -0.00010 0.00030 -0.00019 0.00006 0.00004 -0.00009 -0.00022 0.00039 -0.00017 0.00006 0.00004 -0.00010 0.00028 -0.00011 -0.00017 -0.00007 0.00004 0.00003 -0.00043 0.00031 -0.00002 -0.00009 -0.00001 -0.00009 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00049 0.00056 0.00006 0.00014 -0.00022 -0.00012 0.00020 0.00030 0.00021 0.00012 -0.00020 -0.00030 0.00000 0.00000 0.00001 0.00001 -0.00010 -0.00008 -0.00019 -0.00018 0.00000 0.00000 0.00000 0.00000 0.00010 0.00008 0.00020 0.00018 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00015 -0.00002 -0.00016 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00015 0.00002 0.00017 -0.00108 0.00016 -0.00001 -0.00045 -0.00034 0.00041 -0.00052 -0.00051 0.00012 -0.00010 0.00015 -0.00020 0.00018 -0.00011 0.00015 -0.00020 -0.00009 -0.00013 -0.00007 -0.00005 -0.00011 -0.00014 -0.00007 -0.00005 -0.00001 -0.00011 0.00005 -0.00036 0.00031 -0.00035 -0.00034 0.00069 0.00000 0.00009 -0.00010 -0.00010 0.00083 -0.00074 -0.00035 0.00065 -0.00030 -0.00008 0.00068 -0.00061 -0.00036 0.00065 -0.00029 -0.00015 0.00030 -0.00015 -0.00003 0.00017 -0.00014 -0.00021 0.00029 -0.00008 -0.00003 0.00017 -0.00014 0.00022 -0.00017 -0.00005 0.00008 -0.00004 -0.00004 -0.00193 0.00035 0.00002 -0.00007 0.00001 -0.00008 0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00017 0.00025 0.00023 0.00032 0.00002 -0.00003 -0.00005 -0.00010 -0.00002 0.00003 0.00005 0.00010 -0.00001 -0.00001 0.00000 0.00000 -0.00006 0.00002 -0.00001 0.00007 -0.00001 0.00000 0.00000 0.00001 0.00006 -0.00003 0.00002 -0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00017 -0.00001 0.00009 -0.00009 0.00002 0.00000 0.00001 0.00000 -0.00017 0.00001 -0.00008 0.00010 2.24731 2.50786 2.78559 2.69456 2.69861 2.84502 2.68164 2.68163 2.66506 2.06934 2.67090 2.07049 2.66155 2.07247 2.67090 2.07049 2.67204 2.07118 2.67276 2.07027 2.67547 2.07117 2.67276 2.07027 2.06966 2.07066 2.08611 2.13136 2.06572 2.10100 2.10098 2.08108 2.08225 2.03492 2.16601 2.10426 2.08650 2.09243 2.10090 2.08268 2.09960 2.10534 2.09627 2.08158 2.10090 2.08268 2.09959 2.10658 2.08319 2.09341 2.09579 2.09144 2.09596 2.10537 2.08444 2.09338 2.09579 2.09143 2.09596 2.07911 2.10290 2.10118 2.09189 2.09564 2.09565 3.13248 3.14184 3.14149 -0.00016 -0.00009 3.14145 -3.14159 -0.00001 0.00000 3.14157 3.14158 -0.00001 0.00000 3.14159 -1.57853 1.56312 1.58040 -1.56114 -3.12745 0.01137 -0.00299 3.13582 3.12743 -0.01140 0.00298 -3.13585 0.00000 3.14159 -3.14157 0.00002 0.00042 -3.13965 -3.13837 0.00474 0.00000 3.14159 -3.14158 0.00000 -0.00039 3.13966 3.13841 -0.00473 0.00000 -3.14159 -3.14158 0.00001 0.00219 -3.13863 -3.14092 0.00144 -0.00001 3.14159 3.14159 0.00000 -0.00221 3.13861 3.14093 -0.00143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001039 0.000106 0.004393 0.000518 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.333169e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 3 3 3 4 4 4 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 2 5 5 6 8 5 7 9 10 16 11 17 12 18 13 19 14 20 15 21 14 22 15 23 24 25 1.1898 1.327 1.4741 1.4261 1.4282 1.5053 1.4193 1.4193 1.4102 1.0951 1.4133 1.0958 1.4083 1.0968 1.4133 1.0958 1.414 1.0961 1.4144 1.0956 1.4159 1.0961 1.4144 1.0956 1.0952 1.0958 -DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 5 5 6 5 5 7 1 1 3 3 3 10 4 4 11 3 3 12 4 4 13 6 6 14 7 7 15 8 8 14 9 9 15 10 10 12 11 11 13 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 12 12 12 13 13 13 14 14 14 15 15 15 6 8 8 7 9 9 3 4 4 10 16 16 11 17 17 12 18 18 13 19 19 14 20 20 15 21 21 14 22 22 15 23 23 12 24 24 13 25 25 119.5227 122.1384 118.3389 120.3982 120.3967 119.1979 119.3037 116.5873 124.109 120.5708 119.4999 119.9293 120.3932 119.2915 120.3152 120.6314 120.0683 119.3003 120.3934 119.2918 120.3147 120.7064 119.3412 119.9524 120.0817 119.8205 120.0977 120.6406 119.4131 119.9463 120.0816 119.8203 120.0981 119.1118 120.4969 120.3912 119.852 120.0738 120.0742 -DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A40 2 1 5 18 -1 179.5883 -DE/DX|=|-0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 6 8 8 5 5 8 8 5 5 6 6 7 7 9 9 5 5 9 9 5 5 7 7 3 3 16 16 4 4 17 17 3 3 18 18 4 4 19 19 6 6 20 20 7 7 21 21 8 8 22 22 9 9 23 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 5 5 5 5 6 6 6 6 8 8 8 8 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 14 14 14 14 15 15 15 1 4 1 4 10 16 10 16 12 18 12 18 1 3 1 3 11 17 11 17 13 19 13 19 14 20 14 20 15 21 15 21 14 22 14 22 15 23 15 23 12 24 12 24 13 25 13 25 10 24 10 24 11 25 11 179.9933 -0.0048 -0.0057 179.9962 -180.0002 -0.0009 -0.001 179.9982 179.9997 0.0 0.0006 180.0009 -90.4527 89.5455 90.5369 -89.4649 -179.1906 0.6531 -0.1683 179.6754 179.1899 -0.6545 0.1677 -179.6767 0.0003 180.0002 -179.999 0.0009 0.0274 -179.8904 -179.8146 0.2675 0.0006 179.9999 -179.9997 -0.0004 -0.0261 179.8906 179.8167 -0.2666 0.0009 -180.0001 -179.999 0.0 0.1159 -179.8296 -179.9665 0.088 -0.0013 179.9997 179.9993 0.0004 -0.1166 179.8289 179.9669 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2/rA:25N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.141406 0.000000 2.412420 3.443222 0.000000 2.412472 3.415528 2.598180 0.000000 1.338609 2.479936 1.454051 1.492047 0.000000 3.677953 4.769444 1.394908 2.980162 2.467292 0.000000 3.236806 4.120608 3.417094 1.376298 2.467244 3.604640 0.000000 2.810183 3.515598 1.394809 3.857294 2.467587 2.415898 4.651728 0.000000 3.237406 4.121391 3.417206 1.376223 2.467552 3.604475 2.416000 4.652200 0.000000 4.828238 5.843153 2.416049 4.374941 3.746384 1.394838 4.926666 2.789716 4.926716 0.000000 4.484397 5.291860 4.677186 2.383148 3.746299 4.633532 1.394816 5.976702 2.789783 5.908267 0.000000 4.204913 4.873797 2.415914 5.013689 3.746527 2.789580 5.737296 1.394838 5.737867 2.415898 7.011302 0.000000 4.484866 5.292499 4.677328 2.383115 3.746544 4.633465 2.789713 5.977137 1.394906 5.908376 2.416000 7.011844 0.000000 5.038732 5.886038 2.789763 5.221902 4.243814 2.415914 5.850993 2.415963 5.851344 1.394858 6.982312 1.394808 6.982682 0.000000 4.992785 5.789539 5.193866 2.751662 4.243709 5.070235 2.415939 6.539452 2.415939 6.342397 1.394932 7.568539 1.394772 7.484278 0.000000 4.052868 5.191797 2.177357 2.642558 2.722444 1.085767 3.110042 3.414413 3.109399 2.129484 3.890505 3.874745 3.890040 3.384142 4.226818 0.000000 3.311201 4.114454 3.456149 2.154162 2.688052 3.731957 1.085736 4.517333 3.401639 4.936709 2.150975 5.554195 3.875441 5.729957 3.398083 3.430850 0.000000 2.515611 2.883461 2.178663 4.215352 2.725085 3.415369 5.021458 1.085984 5.022098 3.875031 6.383599 2.128404 6.384166 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7.785044 2.180582 4.676861 2.511211 7.286315 5.018134 6.896269 0.000000 4.947533 5.429947 3.452640 6.064290 4.705799 3.919163 6.841605 2.168181 6.840950 3.435472 8.162031 1.096088 8.161479 2.180696 8.749956 5.014258 6.583231 2.483368 6.582040 4.345676 8.863415 0.000000 5.387697 6.180122 5.586935 3.448431 4.713246 5.471003 3.922395 6.887234 2.176612 6.668812 3.441824 7.866338 1.095567 7.783583 2.180585 4.675350 5.018135 7.286102 2.511200 6.894288 4.348839 8.862509 0.000000 6.201833 7.032681 3.952869 6.376105 5.426679 3.447485 7.000609 3.445851 6.999472 2.184235 8.094861 2.184751 8.093871 1.095222 8.591876 4.348719 6.842007 4.342811 6.839966 2.517112 8.729431 2.517089 8.727800 0.000000 6.159637 6.963427 6.376927 3.936131 5.441358 6.145009 3.442873 7.777057 3.442875 7.363181 2.180519 8.764441 2.180523 8.595839 1.095801 5.189590 4.350746 8.213231 4.350745 7.481665 2.512923 9.810137 2.512935 9.537128 0.000000 1.0536353 0.3941780 0.3198865 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 6105 NPrTT= 31720 LenC2= 5634 LenP2D= 19359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.87D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.710671922707 -609.010363340817 0.700308581889 -609.790469739730 -0.780106398912 -609.979813264544 -0.189343524815 -609.982163079727 -0.002349815182 -609.989452222693 -0.007289142967 -609.991645577900 -0.002193355207 -609.991703807474 -0.000058229574 -609.991768657500 -0.000064850026 -609.991781566644 -0.000012909144 -609.991784239270 -0.000002672625 -609.991795722244 -0.000011482974 -609.991795876690 -0.000000154447 -609.991795679174 0.000000197516 -609.991796107257 -0.000000428083 -609.991796176784 -0.000000069527 -609.991796178071 -0.000000001287 -609.991796178177 -0.000000000106 -609.991796178184 -0.000000000008 -609.991796178 19 6.078240427014e+02 -3.134062823573e+03 1.057907829312e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.87910353e-01 7.39189543e-01 1.51645270e-04 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.002060940 0.108014828 -0.000014005 -0.000437708 -0.099668961 0.000015633 0.020075240 -0.016268247 0.000021864 -0.039874091 -0.023761426 0.000055776 0.002058585 -0.015954933 -0.000050284 0.003242556 0.020513672 -0.000007829 0.012554331 0.006379024 0.022617512 -0.021776172 -0.008341081 0.000014330 0.012572490 0.006401978 -0.022653418 0.000570568 0.006750147 -0.000007875 0.007034646 0.003910015 0.012756901 -0.005057818 -0.007211471 -0.000022252 0.006943239 0.003876580 -0.012885960 -0.014433352 0.009910059 0.000014272 0.011391033 0.005636873 0.000101547 0.007697854 -0.000953108 0.000000741 -0.004742110 -0.002223076 0.003634690 0.003267290 -0.006940893 -0.000002289 -0.004718353 -0.002214722 -0.003617492 0.000432912 0.006473072 -0.000001515 0.003258284 0.001509617 0.005649427 -0.005537200 -0.003500965 0.000005316 0.003257428 0.001511339 -0.005629717 -0.005895601 0.003353746 0.000003319 0.006055007 0.002797934 0.000001308 0.108014828 0.019526704 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -610.004439631426 -610.006302214765 -0.001862583339 -610.006335087092 -0.000032872327 -610.006351289814 -0.000016202722 -610.006364957413 -0.000013667599 -610.006366960683 -0.000002003271 -610.006418012091 -0.000051051408 -610.006418301870 -0.000000289778 -610.006418055767 0.000000246102 -610.006418333804 -0.000000278037 -610.006418392083 -0.000000058279 -610.006418392970 -0.000000000887 -610.006418393040 -0.000000000070 -610.006418393053 -0.000000000013 -610.006418393 14 6.067979077773e+02 -3.103930516517e+03 1.043466076156e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247740. IVT= 107340 IEndB= 107340 NGot= 939524096 MDV= 833776377 LenX= 833776377 LenY= 833747036 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.130184 -14.083889 -9.959331 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0.475629 0.487608 0.490219 0.517075 0.528142 0.540707 0.553316 0.573055 0.602187 0.608264 0.609320 0.611720 0.637800 0.653250 0.665295 0.669754 0.693514 0.699133 0.723880 0.733875 0.774414 0.801984 0.847519 0.869147 0.907469 0.908869 0.915343 0.934518 0.955589 0.977875 1.009304 1.020734 1.051126 1.080064 1.108394 1.130037 1.148893 1.167914 1.189804 1.237614 1.273765 1.291587 1.302729 1.353045 1.367012 1.483073 1.506113 22.260641 22.409625 22.521773 22.539148 22.553074 22.568881 22.619089 22.639630 22.655753 22.687142 22.698101 22.763062 22.774707 31.290513 31.516596 22.040549 22.048590 15.954745 15.954991 15.955255 15.956163 15.953524 15.955740 15.956157 15.955966 15.955751 15.955020 15.955857 15.954483 15.956210 2.395534 1.728017 1.530632 1.625733 1.658574 1.610788 1.666226 1.646374 1.561070 1.451869 1.522576 1.499398 1.229845 1.109175 1.377692 1.374473 1.445179 1.370122 1.506274 1.378205 1.630541 1.189363 1.823768 1.220524 1.477969 0.998367 0.996498 1.434581 1.338866 1.441872 1.407677 1.201880 1.205311 1.137185 1.133400 1.564398 2.208338 1.725941 1.513214 1.437087 1.393713 1.844281 1.705673 1.219170 1.189595 1.655991 1.249780 1.112104 1.146712 1.189966 1.548855 1.203958 1.434863 1.361063 1.630257 1.457403 1.442874 0.826334 1.026067 1.047896 1.373457 1.453732 1.111903 1.203271 1.369390 1.268423 1.671275 1.390734 1.350661 1.262886 1.402127 1.239428 1.863367 2.039480 1.773200 1.441359 1.853037 1.408938 1.727888 1.863664 1.409498 1.760367 1.635799 2.067215 2.041622 2.113267 1.814924 2.117420 1.971149 1.735549 2.002114 1.787750 1.949660 1.909995 1.626505 2.373993 1.621684 2.092027 2.132722 1.935158 2.500008 2.349559 2.118702 2.538348 3.028950 2.763877 1.906814 1.942804 2.191197 2.873049 2.110401 2.799476 2.560430 2.979479 2.373803 2.741499 2.928540 2.974669 2.920587 2.905086 2.951770 2.994264 2.938549 2.963623 3.065934 3.055598 2.840457 2.865101 2.680061 2.532758 2.866888 2.597371 2.707350 2.887564 3.327024 2.661485 3.240400 3.648884 2.932398 2.916882 57.411222 57.405194 57.413641 57.406629 57.406459 57.407214 57.401660 57.393557 57.395274 57.397501 57.388525 57.382080 57.379852 80.081452 80.055359 6.067979077773D+02 PT808.900S Sun Jun 4 06:51:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C C C H H H H H H H H H H -0.049059 -0.035557 0.370044 0.294534 0.001648 -0.389945 -0.378654 -0.409647 -0.378819 -0.244211 -0.226312 -0.244207 -0.226254 -0.257064 -0.241508 0.248806 0.264882 0.230274 0.264873 0.230424 0.237506 0.230440 0.237491 0.232248 0.238067 0.00000 -9.92092 -9.92035 -9.92032 -9.91975 -9.91971 -9.90708 -9.90646 -9.90617 -9.90429 -9.90277 -1.01733 -0.81659 -0.78305 -0.76549 -0.69058 -0.68771 -0.67889 -0.67287 -0.57619 -0.55853 -0.55643 -0.54130 -0.49556 -0.48444 -0.44687 -0.43323 -0.43296 -0.40985 -0.40639 -0.39966 -0.39524 -0.38574 -0.38021 -0.37399 -0.36375 -0.33595 -0.32956 -0.32286 -0.31517 -0.30934 -0.29883 -0.25151 -0.24069 -0.23981 -0.22627 -0.17411 -0.10668 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145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.15950 0.83057 0.89029 0.54267 0.94248 1.03621 1.02732 0.33530 -0.04950 0.33711 1.16054 0.82953 0.95965 0.85608 0.66026 0.93347 1.04750 0.15261 0.16151 0.29445 1.17439 0.81390 0.75678 0.45257 0.88910 0.92006 0.78234 -0.13858 -0.20892 0.22181 1.17437 0.81392 0.75269 0.44760 0.86031 0.80836 0.92393 -0.04425 0.16956 -0.16617 1.17408 0.81417 0.73227 0.39294 0.92010 0.75930 0.96942 -0.07144 0.01772 0.26966 1.17436 0.81400 0.74913 0.57273 0.94133 0.90473 0.77108 0.12960 0.07280 0.24836 1.17442 0.81399 0.75570 0.55019 0.88723 0.78277 0.93149 0.08329 0.20384 0.17233 1.17435 0.81407 0.74673 0.54945 0.90553 0.93498 0.77943 0.04079 0.18957 0.25745 1.17442 0.81399 0.75570 0.55019 0.88724 0.78276 0.93149 0.08333 0.20377 0.17235 1.17442 0.81413 0.75581 0.52026 0.91399 0.93891 0.75024 -0.04644 0.15672 0.25051 1.17442 0.81415 0.75636 0.52147 0.88382 0.78500 0.93426 0.06084 0.19974 0.08924 1.17442 0.81414 0.75573 0.52461 0.93240 0.91970 0.74981 0.11337 -0.00333 0.24493 1.17442 0.81415 0.75635 0.52147 0.88381 0.78501 0.93426 0.06075 0.19983 0.08926 1.17440 0.81418 0.75322 0.52981 0.92848 0.91346 0.76413 0.10685 0.01947 0.25101 1.17443 0.81416 0.75686 0.53755 0.90224 0.78520 0.91061 0.16137 0.22107 -0.03100 0.51447 0.24279 0.51417 0.23302 0.51584 0.25762 0.51417 0.23300 0.51611 0.25949 0.51526 0.25259 0.51616 0.25853 0.51526 0.25259 0.51585 0.25510 0.51530 0.25171 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C C C H H H H H H H H H H -0.051947 -0.055588 0.336545 0.259686 0.021787 -0.378117 -0.355265 -0.392347 -0.355260 -0.228546 -0.219304 -0.225784 -0.219321 -0.255012 -0.232493 0.242746 0.252818 0.226538 0.252832 0.224398 0.232144 0.225311 0.232146 0.229041 0.232992 0.00000 4.57078056e-01 8.57104646e-01 -6.97278815e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1618 2.1785 -0.0002 2.4690 -74.2556 -92.3324 -84.5392 4.1172 0.0035 -0.0037 9.4535 -8.6234 -0.8301 4.1172 0.0035 -0.0037 -0.2066 38.0348 -0.0240 -12.5181 18.5888 0.0024 27.0602 -3.1213 -0.0220 -0.0110 -2963.9558 -1228.1662 -317.6168 79.6997 -0.0151 -48.0185 0.1423 -0.0890 0.0877 -679.8370 -610.5404 -253.4738 0.0055 -0.0555 17.1365 0 -610.0064184 6.673E-9 2.068E-4 7.0284417,-6.4112682,-0.6171735,3.0610298,0.0026156,-0.0027759 C01 [X(C13H10N2)] 0.4570781 0.8571046 -0.0000697 @ 0.000114499 -0.001060851 0.000013167 -0.000059734 0.001040394 -0.000005974 -0.000229810 0.000274818 -0.000003278 0.000450769 0.000261342 0.000000554 -0.000146143 -0.000123977 -0.000001221 0.000145139 -0.000299825 -0.000000437 -0.000293849 -0.000158112 -0.000074135 0.000335824 -0.000053812 0.000000207 -0.000292320 -0.000151350 0.000070468 -0.000005933 0.000120989 -0.000000279 0.000031479 0.000028770 -0.000004726 -0.000148972 -0.000013386 -0.000000852 0.000028618 0.000028368 0.000004428 0.000079887 -0.000063706 0.000001319 0.000022568 -0.000010540 0.000000836 -0.000070897 0.000068530 0.000000038 0.000066609 0.000033972 -0.000022418 -0.000070812 0.000034075 -0.000000636 0.000065784 0.000033271 0.000023173 -0.000036408 -0.000035493 0.000000127 0.000010216 0.000001180 -0.000020595 0.000022643 0.000050505 0.000000115 0.000010724 0.000001146 0.000020537 0.000004935 0.000010802 -0.000000198 -0.000034813 -0.000017110 -0.000000220 184.15249999999997 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2/rA:25N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000061230 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C13H10N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 184.15249999999997 0 1 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2/rA:25N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5038.inp" -scrdir="/scratch/" chk=000061230-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 000061230 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.001068 0.000206 0.006561 0.002115 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.535109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 843.6600988333 170 400 170 51 51 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2/rA:25N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.189794 0.000000 2.418407 3.480913 0.000000 2.411424 3.466178 2.632005 0.000000 1.327019 2.516797 1.474078 1.505300 0.000000 3.706665 4.837441 1.426134 3.020963 2.505712 0.000000 3.296623 4.226486 3.502541 1.419336 2.538234 3.678544 0.000000 2.883810 3.596989 1.428224 3.937569 2.540205 2.451000 4.784999 0.000000 3.297248 4.227495 3.501918 1.419332 2.538212 3.677427 2.448363 4.784508 0.000000 4.880780 5.929445 2.463407 4.430996 3.803942 1.410226 5.012113 2.821663 5.010882 0.000000 4.568258 5.424721 4.779523 2.457982 3.837234 4.719479 1.413301 6.124400 2.826830 5.999730 0.000000 4.291213 4.973155 2.464329 5.096331 3.825741 2.823089 5.867813 1.408335 5.867065 2.439713 7.151723 0.000000 4.568714 5.425514 4.779063 2.457982 3.837220 4.718601 2.826832 6.124015 1.413302 5.998693 2.447982 7.151105 0.000000 5.128122 5.998710 2.857647 5.308383 4.331478 2.454537 5.974716 2.453679 5.973652 1.414031 7.111115 1.415855 7.110214 0.000000 5.088227 5.935672 5.306116 2.840333 4.345557 5.163897 2.449868 6.696504 2.449868 6.438949 1.414399 7.716088 1.414400 7.618044 0.000000 4.031851 5.217794 2.184305 2.628658 2.711863 1.095099 3.121424 3.445603 3.120158 2.174630 3.923322 3.918179 3.922307 3.444089 4.270142 0.000000 3.355675 4.201330 3.524155 2.176473 2.738688 3.793747 1.095762 4.633502 3.439108 5.013912 2.182084 5.672142 3.922577 5.844020 3.444645 3.437096 0.000000 2.582899 2.946860 2.193707 4.280701 2.778035 3.450616 5.145587 1.096759 5.145421 3.918333 6.525521 2.167512 6.525390 3.440944 7.117957 4.360842 4.946969 0.000000 3.356762 4.203123 3.523072 2.176472 2.738658 3.791847 3.439110 4.632618 1.095762 5.011752 3.922575 5.670786 2.182079 5.842112 3.444641 3.435080 4.340359 4.946671 0.000000 5.839875 6.931706 3.451123 5.047625 4.673703 2.169100 5.497059 3.917737 5.495669 1.096089 6.294800 3.435806 6.293576 2.179122 6.659743 2.493706 5.550108 5.014420 5.547691 0.000000 5.387015 6.178891 5.587635 3.448434 4.713269 5.472347 2.176613 6.887845 3.922393 6.670468 1.095567 7.867339 3.441822 7.785044 2.180581 4.676861 2.511211 7.286315 5.018133 6.896269 0.000000 4.947534 5.429948 3.452641 6.064290 4.705800 3.919163 6.841606 2.168181 6.840951 3.435471 8.162032 1.096088 8.161479 2.180696 8.749956 5.014258 6.583232 2.483368 6.582040 4.345676 8.863416 0.000000 5.387697 6.180122 5.586935 3.448431 4.713246 5.471003 3.922395 6.887234 2.176611 6.668812 3.441824 7.866339 1.095567 7.783582 2.180585 4.675350 5.018135 7.286103 2.511200 6.894288 4.348838 8.862510 0.000000 6.201833 7.032681 3.952869 6.376105 5.426678 3.447485 7.000609 3.445850 6.999473 2.184234 8.094861 2.184751 8.093870 1.095223 8.591877 4.348719 6.842007 4.342811 6.839966 2.517112 8.729431 2.517088 8.727800 0.000000 6.159637 6.963427 6.376927 3.936131 5.441357 6.145009 3.442873 7.777058 3.442875 7.363181 2.180519 8.764441 2.180523 8.595838 1.095801 5.189589 4.350746 8.213231 4.350745 7.481665 2.512923 9.810137 2.512934 9.537128 0.000000 C13H10N2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 184.15249999999997 AuxInfo=1/0/N:14,15,10,12,11,13,6,8,7,9,3,4,5,2,1/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.1,15.2/rA:25N2N1C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:s1;;;s1s3s4;s3;s4;s3;s4;s6;s7;s8;s9;s10s12;s11s13;s6;s7;s8;s9;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.0536353 0.3941780 0.3198865 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= 6105 NPrTT= 31720 LenC2= 5634 LenP2D= 19359. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 8.87D-04 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 167 167 167 167 167 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -609.750887719552 -609.049115190137 0.701772529416 -609.815235818318 -0.766120628182 -609.992115123425 -0.176879305107 -609.989855552254 0.002259571171 -609.998077386184 -0.008221833930 -610.006225908396 -0.008148522212 -610.006288609671 -0.000062701275 -610.006341406315 -0.000052796644 -610.006351343096 -0.000009936781 -610.006355546663 -0.000004203567 -610.006423314877 -0.000067768214 -610.006423321785 -0.000000006908 -610.006423373953 -0.000000052168 -610.006423570203 -0.000000196250 -610.006423686499 -0.000000116296 -610.006423688822 -0.000000002323 -610.006423688939 -0.000000000117 -610.006423688963 -0.000000000024 -610.006423688968 -0.000000000005 -610.006423689 20 6.067978795349e+02 -3.103930473362e+03 1.043466071305e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248020. IVT= 107620 IEndB= 107620 NGot= 939524096 MDV= 833776097 LenX= 833776097 LenY= 833746756 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= 14535 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 939523672 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108147919. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 7.78D-15 1.28D-09 XBig12= 6.32D+02 1.50D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.78D-15 1.28D-09 XBig12= 4.00D+02 5.69D+00. 75 vectors produced by pass 2 Test12= 7.78D-15 1.28D-09 XBig12= 2.57D+00 2.08D-01. 75 vectors produced by pass 3 Test12= 7.78D-15 1.28D-09 XBig12= 1.30D-03 8.39D-03. 64 vectors produced by pass 4 Test12= 7.78D-15 1.28D-09 XBig12= 4.26D-07 5.81D-05. 12 vectors produced by pass 5 Test12= 7.78D-15 1.28D-09 XBig12= 2.97D-11 5.21D-07. 3 vectors produced by pass 6 Test12= 7.78D-15 1.28D-09 XBig12= 2.13D-15 3.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 379 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 198.883 -0.129 169.099 -0.012 -0.009 100.384 350.416 14.194 450.826 -0.031 -0.015 195.498 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1215S Sun Jun 4 06:56:21 2017 -14.13018 -14.08389 -9.95933 -9.93718 -9.93111 -9.92092 -9.92035 -9.92032 -9.91975 -9.91971 -9.90708 -9.90645 -9.90617 -9.90429 -9.90277 -1.01733 -0.81659 -0.78305 -0.76549 -0.69058 -0.68771 -0.67889 -0.67287 -0.57619 -0.55853 -0.55643 -0.54130 -0.49556 -0.48444 -0.44687 -0.43323 -0.43296 -0.40986 -0.40639 -0.39966 -0.39524 -0.38574 -0.38021 -0.37398 -0.36375 -0.33595 -0.32956 -0.32286 -0.31517 -0.30934 -0.29883 -0.25151 -0.24069 -0.23981 -0.22626 -0.17411 -0.10668 -0.06143 -0.05337 -0.05095 -0.03580 0.00974 0.07836 0.08843 0.09858 0.10517 0.10862 0.12025 0.13337 0.13366 0.13728 0.13884 0.14906 0.14923 0.16160 0.17958 0.19284 0.20096 0.20563 0.22599 0.23431 0.24231 0.24643 0.24876 0.27061 0.27172 0.29190 0.29406 0.29822 0.30176 0.31077 0.32426 0.34104 0.34362 0.34784 0.35755 0.35856 0.36005 0.36341 0.36682 0.37491 0.38071 0.39130 0.39920 0.41093 0.41433 0.41661 0.42149 0.43475 0.44595 0.45453 0.45460 0.47065 0.47563 0.48761 0.49022 0.51707 0.52814 0.54070 0.55332 0.57305 0.60219 0.60826 0.60932 0.61172 0.63780 0.65328 0.66529 0.66975 0.69351 0.69913 0.72388 0.73388 0.77441 0.80198 0.84752 0.86914 0.90747 0.90887 0.91535 0.93452 0.95559 0.97788 1.00930 1.02074 1.05113 1.08006 1.10839 1.13004 1.14889 1.16791 1.18980 1.23761 1.27376 1.29159 1.30273 1.35304 1.36701 1.48307 1.50611 22.26064 22.40963 22.52177 22.53915 22.55308 22.56888 22.61909 22.63963 22.65575 22.68714 22.69810 22.76306 22.77471 31.29051 31.51660 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 N N C C C C C C C C C C C C C H H H H H H H H H H -0.051940 -0.055594 0.336552 0.259634 0.021801 -0.378121 -0.355251 -0.392351 -0.355245 -0.228552 -0.219301 -0.225775 -0.219317 -0.255019 -0.232497 0.242745 0.252823 0.226540 0.252837 0.224399 0.232144 0.225309 0.232146 0.229043 0.232993 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 N N C C C C C C C C C C C C C -0.051940 -0.055594 0.336552 0.259634 0.021801 -0.135376 -0.102429 -0.165811 -0.102409 -0.004152 0.012843 -0.000466 0.012828 -0.025977 0.000496 0.00000 4.71539843e-01 -8.49250671e-01 -1.79024221e-04 1.98883380e+02 -1.28757421e-01 1.69099315e+02 -1.15318147e-02 -8.52254080e-03 1.00384453e+02 -42.9384 -7.3180 -0.0006 -0.0004 0.0007 4.0265 13.3208 46.0103 65.9264 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -42.8897 45.9500 65.9167 87.1609 120.5971 197.6161 227.3945 285.1995 388.1064 390.8723 401.3253 404.2935 463.3832 465.4199 531.1653 549.1686 614.3080 617.8132 645.3988 694.8519 697.1916 703.7817 762.1631 770.1611 841.7730 855.7147 905.5286 914.7498 937.0266 973.3855 981.6890 982.4894 988.8496 990.1767 1000.3904 1022.7050 1029.1099 1075.1254 1083.5987 1110.8736 1172.6235 1173.2557 1184.8182 1195.8276 1287.7681 1306.5462 1319.3375 1334.4868 1367.5912 1378.2524 1428.0242 1441.7134 1479.1179 1486.9972 1576.8896 1582.4150 1604.5359 1608.3362 1998.8870 3119.9006 3126.5761 3127.3673 3133.2644 3140.6481 3143.9248 3150.9725 3153.7248 3165.9554 3167.2333 4.2541 3.7916 5.2616 5.6784 9.6113 4.4325 4.5923 5.4900 6.8167 5.7495 2.8251 2.8928 4.9063 9.7413 3.8585 4.7770 6.4315 6.4730 6.8877 1.8411 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