Gaussian 09 GINC-KIMIK2029 CBGUSER 000227124 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 188.14449999999994 0 1 AuxInfo=1/0/N:11,13,12,7,8,15,14,10,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:25NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2;s5;s6;s3s5;s4s5;s8;s7;s11;s2s13;s4s12;s7;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29039.inp" -scrdir="/scratch/" chk=000227124.chk nprocshared=4 mem=7500MB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000227124 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 3 6 19 6 14 9 10 15 7 9 10 8 12 16 11 17 18 20 13 21 15 22 14 23 24 25 1.3474 1.4035 1.0133 1.3584 1.3519 1.3045 1.352 1.352 1.3905 1.4524 1.3856 1.3917 1.3906 1.0865 1.3905 1.0851 1.1061 1.0859 1.3904 1.0859 1.3856 1.084 1.3856 1.084 1.085 1.085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 6 6 1 10 7 7 9 1 1 2 5 5 12 6 6 11 3 3 5 4 4 5 8 8 13 7 7 15 11 11 14 2 2 13 4 4 12 1 1 1 2 3 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 19 19 14 9 15 9 10 10 2 8 8 12 16 16 11 17 17 5 18 18 5 20 20 13 21 21 15 22 22 14 23 23 13 24 24 12 25 25 120.6988 121.6533 117.6479 116.8557 114.5352 116.3632 121.0262 117.9042 121.0696 119.2095 117.726 123.0646 119.7316 121.6096 118.6588 118.3924 123.2702 118.3374 122.6992 120.6399 116.6609 124.0476 114.4697 121.4827 119.7364 120.1678 120.0958 117.9132 121.0216 121.0652 117.9086 121.0061 121.0853 124.0423 115.1725 120.7852 124.0402 115.1711 120.7887 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 6 19 3 3 19 19 14 14 6 6 1 1 15 15 10 10 9 9 10 10 7 7 10 10 7 7 9 9 1 1 2 2 5 5 16 16 6 6 17 17 8 8 21 21 7 7 22 22 11 11 23 23 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 3 3 6 6 6 6 6 6 14 14 9 9 10 10 15 15 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 14 9 9 2 8 2 8 1 8 13 24 5 18 5 20 12 25 12 16 12 16 3 18 3 18 4 20 4 20 11 17 11 17 15 22 15 22 13 21 13 21 14 23 14 23 4 25 4 25 2 24 2 24 179.9993 0.013 -179.9904 0.0143 -0.0035 -179.9988 179.9999 -0.0051 -0.0047 -179.999 179.9945 -0.0001 0.0088 -179.9978 -0.0088 179.9923 -179.9908 0.0147 -0.0095 179.996 0.0148 -179.9904 -179.9658 0.029 0.0001 -179.9928 179.9814 -0.0116 -179.9952 0.0026 0.0097 -179.9925 0.0095 -179.9907 -179.9958 0.0039 -0.0045 179.9921 179.9975 -0.0059 -0.0044 -179.9998 179.999 0.0036 -0.0001 179.9987 -179.9999 -0.0011 0.0095 -179.9965 -179.9952 -0.0012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 127 150 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= 5334 LenP2D= 18063. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.43D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 127 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01396 0.01645 0.01772 0.01952 0.01968 0.01991 0.02022 0.02206 0.02210 0.02214 0.02215 0.02230 0.02234 0.02246 0.02248 0.02270 0.02284 0.02292 0.02295 0.02296 0.02314 0.02956 0.12235 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16010 0.16148 0.21834 0.21998 0.22029 0.22318 0.22413 0.23296 0.23435 0.24377 0.24700 0.26078 0.31424 0.33234 0.35222 0.35285 0.35293 0.35391 0.35399 0.35477 0.35497 0.35522 0.37971 0.43048 0.43377 0.44303 0.44918 0.45234 0.45548 0.47231 0.47277 0.47786 0.48669 0.51462 0.52956 0.53477 0.53920 0.59200 0.70610 RFO step: Lambda=-2.43446494D-06. 1 2 3 0.00183479 0.00000126 0.00000000 0.00000075 0.00000002 0.00000002 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 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 2.58153 2.65017 1.95066 2.58062 2.57549 2.49632 2.57574 2.58186 2.69326 2.76591 2.69277 2.68567 2.65874 2.06794 2.65990 2.06312 2.09391 2.07526 2.68139 2.06989 2.67967 2.06894 2.66928 2.06675 2.07072 2.07076 2.11980 2.14564 2.01774 2.05143 2.06648 2.04689 2.14785 2.04725 2.08808 1.98280 2.13996 2.16043 2.07928 2.08124 2.12267 2.04887 2.09530 2.13902 2.11322 2.13030 2.03967 2.16738 2.01751 2.09830 2.09319 2.08940 2.10060 2.07831 2.11045 2.09442 2.06079 2.12038 2.10202 2.15168 2.01735 2.11416 2.14727 2.02252 2.11339 -3.14158 0.00003 -3.14156 0.00004 0.00002 -3.14156 -3.14159 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00000 -3.14159 0.00001 -3.14158 3.14159 0.00000 0.00002 -3.14157 0.00014 -3.14145 -3.14147 0.00012 -0.00002 3.14157 -3.14159 0.00000 3.14159 0.00001 0.00000 -3.14158 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14159 3.14158 -0.00001 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14157 -0.00001 0.00001 -3.14159 -3.14158 0.00001 -0.00010 0.00017 -0.00009 0.00031 -0.00020 0.00035 -0.00024 0.00000 -0.00004 -0.00017 -0.00008 0.00003 -0.00015 -0.00001 -0.00020 -0.00005 -0.00014 0.00000 -0.00035 -0.00001 -0.00025 -0.00009 0.00000 -0.00008 -0.00004 -0.00003 0.00014 -0.00014 0.00000 -0.00025 -0.00004 0.00012 0.00008 -0.00003 -0.00006 -0.00016 0.00023 -0.00007 0.00004 -0.00012 0.00008 0.00016 -0.00029 0.00013 0.00003 -0.00011 0.00008 -0.00008 0.00014 -0.00006 -0.00011 0.00013 -0.00002 0.00001 0.00014 -0.00014 0.00009 -0.00007 -0.00002 0.00017 -0.00008 -0.00009 -0.00006 0.00012 -0.00006 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 0.00031 -0.00003 -0.00012 0.00036 -0.00009 0.00032 -0.00027 -0.00014 -0.00014 -0.00009 -0.00005 -0.00022 -0.00040 -0.00005 -0.00027 -0.00005 -0.00026 -0.00006 -0.00035 -0.00004 -0.00020 -0.00003 -0.00015 -0.00007 -0.00010 -0.00012 0.00039 0.00025 -0.00064 -0.00011 0.00072 -0.00016 0.00022 -0.00010 -0.00012 0.00028 -0.00017 -0.00011 0.00000 -0.00041 0.00041 0.00007 -0.00073 0.00066 0.00010 -0.00014 0.00004 0.00013 0.00014 -0.00027 0.00010 0.00004 -0.00015 0.00007 0.00013 -0.00020 0.00000 -0.00005 0.00005 0.00005 0.00007 -0.00013 0.00006 0.00009 -0.00014 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00046 0.00034 -0.00008 0.00051 -0.00033 0.00034 -0.00034 0.00010 0.00008 -0.00048 -0.00002 0.00027 -0.00014 0.00002 -0.00032 -0.00010 -0.00032 0.00007 -0.00060 0.00002 -0.00038 -0.00021 0.00012 -0.00018 -0.00003 -0.00002 0.00032 -0.00071 0.00039 -0.00096 -0.00102 0.00061 0.00032 -0.00003 -0.00030 -0.00112 0.00115 -0.00003 0.00017 -0.00068 0.00051 0.00070 -0.00167 0.00097 -0.00012 -0.00049 0.00061 -0.00042 0.00084 -0.00042 -0.00074 0.00083 -0.00009 0.00002 0.00088 -0.00090 0.00029 -0.00027 -0.00002 0.00074 -0.00039 -0.00035 -0.00035 0.00072 -0.00037 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00006 -0.00006 -0.00004 -0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00015 0.00031 -0.00020 0.00087 -0.00042 0.00067 -0.00061 -0.00003 -0.00006 -0.00057 -0.00007 0.00005 -0.00055 -0.00003 -0.00059 -0.00015 -0.00058 0.00002 -0.00095 -0.00002 -0.00059 -0.00024 -0.00003 -0.00025 -0.00013 -0.00013 0.00071 -0.00046 -0.00025 -0.00107 -0.00030 0.00045 0.00054 -0.00013 -0.00042 -0.00084 0.00098 -0.00014 0.00016 -0.00109 0.00093 0.00077 -0.00240 0.00163 -0.00002 -0.00062 0.00064 -0.00028 0.00097 -0.00069 -0.00064 0.00087 -0.00024 0.00009 0.00102 -0.00110 0.00029 -0.00032 0.00004 0.00079 -0.00032 -0.00047 -0.00029 0.00081 -0.00052 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 -0.00007 -0.00007 -0.00005 -0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 2.58138 2.65048 1.95046 2.58149 2.57508 2.49699 2.57514 2.58183 2.69320 2.76534 2.69270 2.68571 2.65819 2.06791 2.65931 2.06298 2.09332 2.07527 2.68044 2.06987 2.67908 2.06871 2.66925 2.06650 2.07059 2.07063 2.12051 2.14518 2.01750 2.05036 2.06618 2.04734 2.14840 2.04712 2.08766 1.98196 2.14094 2.16029 2.07944 2.08015 2.12360 2.04964 2.09290 2.14064 2.11320 2.12968 2.04031 2.16709 2.01848 2.09761 2.09255 2.09027 2.10036 2.07840 2.11147 2.09332 2.06107 2.12006 2.10205 2.15247 2.01704 2.11368 2.14698 2.02333 2.11288 -3.14159 0.00001 -3.14158 0.00002 0.00002 -3.14158 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14158 0.00007 -3.14152 -3.14152 0.00007 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 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000350 0.000103 0.008201 0.001835 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.569657e-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 1 2 2 3 4 4 5 5 5 6 7 7 8 8 9 10 11 11 12 12 13 13 14 15 3 6 19 6 14 9 10 15 7 9 10 8 12 16 11 17 18 20 13 21 15 22 14 23 24 25 1.3661 1.4024 1.0322 1.3656 1.3629 1.321 1.363 1.3663 1.4252 1.4637 1.425 1.4212 1.4069 1.0943 1.4076 1.0918 1.108 1.0982 1.4189 1.0953 1.418 1.0948 1.4125 1.0937 1.0958 1.0958 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 6 6 1 10 7 7 9 1 1 2 5 5 12 6 6 11 3 3 5 4 4 5 8 8 13 7 7 15 11 11 14 2 2 13 4 4 12 1 1 1 2 3 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 19 19 14 9 15 9 10 10 2 8 8 12 16 16 11 17 17 5 18 18 5 20 20 13 21 21 15 22 22 14 23 23 13 24 24 12 25 25 121.4557 122.936 115.6082 117.5383 118.4006 117.278 123.063 117.2988 119.6382 113.6062 122.6105 123.7833 119.1337 119.2464 121.6199 117.3914 120.0519 122.5567 121.0785 122.0571 116.8644 124.1816 115.5946 120.2238 119.9307 119.7138 120.3555 119.0785 120.9199 120.0016 118.0744 121.489 120.4366 123.2819 115.5859 121.1322 123.0294 115.882 121.0886 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 6 19 3 3 19 19 14 14 6 6 1 1 15 15 10 10 9 9 10 10 7 7 10 10 7 7 9 9 1 1 2 2 5 5 16 16 6 6 17 17 8 8 21 21 7 7 22 22 11 11 23 1 1 1 1 1 1 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 3 3 6 6 6 6 6 6 14 14 9 9 10 10 15 15 7 7 7 7 9 9 9 9 10 10 10 10 8 8 8 8 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 14 14 14 9 9 2 8 2 8 1 8 13 24 5 18 5 20 12 25 12 16 12 16 3 18 3 18 4 20 4 20 11 17 11 17 15 22 15 22 13 21 13 21 14 23 14 23 4 25 4 25 2 24 2 -179.9993 0.0016 -179.9979 0.0025 0.0013 -179.9983 180.0003 -0.0001 -0.0002 179.9998 -179.9993 0.0007 0.0001 -179.9999 0.0007 -179.9996 -180.0 -0.0001 0.0014 -179.9987 0.0082 -179.9918 -179.9932 0.0068 -0.0011 179.9989 180.0002 0.0002 -180.0001 0.0003 0.0003 -179.9993 -0.0007 -180.0 179.9994 0.0 -0.0001 -179.9999 179.9994 -0.0004 -0.0001 179.9997 179.9996 -0.0005 -0.0004 -180.0001 179.9989 -0.0008 0.0003 -179.9997 -179.9996 -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 0 188.14449999999994 AuxInfo=1/0/N:11,13,12,7,8,15,14,10,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:25NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2;s5;s6;s3s5;s4s5;s8;s7;s11;s2s13;s4s12;s7;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.382431 0.000000 1.347357 3.616832 0.000000 5.962403 8.344834 4.834596 0.000000 3.606522 5.979042 2.420316 2.417777 0.000000 1.403539 1.358395 2.390850 7.213526 4.806914 0.000000 4.217131 6.453408 2.875307 2.795460 1.390506 5.151846 0.000000 2.392547 2.417624 2.739861 7.427712 5.031444 1.391702 4.991424 0.000000 2.230838 4.612007 1.304455 3.735511 1.452362 3.538075 2.474814 4.041432 0.000000 4.697979 7.073981 3.669966 1.351997 1.385641 6.002008 2.378428 6.361904 2.471139 0.000000 3.660732 2.795290 4.130232 8.782385 6.401240 2.389686 6.261231 1.390477 5.431031 7.743248 0.000000 5.603469 7.841409 4.264475 2.417609 2.405243 6.532498 1.390598 6.291985 3.743616 2.728682 7.505807 0.000000 4.145357 2.417584 4.958692 9.762721 7.347778 2.741966 7.394314 2.405138 6.206060 8.628631 1.390439 8.696044 0.000000 3.599268 1.351937 4.699988 9.516023 7.114283 2.309156 7.421179 2.728707 5.813632 8.284625 2.378348 8.787482 1.385551 0.000000 6.296041 8.638764 5.024450 1.351977 2.728884 7.397007 2.378555 7.355861 4.180854 2.297630 8.638955 1.385566 9.752764 9.697996 0.000000 3.913123 5.940375 2.599734 3.881727 2.167436 4.591416 1.086527 4.188256 2.727326 3.380232 5.372377 2.136249 6.584556 6.768677 3.361246 0.000000 2.661161 3.409891 2.437522 6.741843 4.421062 2.184319 4.143600 1.085123 3.697157 5.797947 2.131501 5.374314 3.378055 3.813702 6.521946 3.241276 0.000000 2.443095 4.665774 2.096639 4.022945 2.185094 3.846623 3.443437 4.656781 1.106144 2.671172 6.012944 4.589680 6.588241 5.970516 4.764166 3.818753 4.522169 0.000000 1.013268 2.552941 2.067601 6.086352 3.894702 2.077619 4.768591 3.300181 2.442380 4.754410 4.461435 6.117081 4.711300 3.894380 6.622622 4.653801 3.668455 2.172346 0.000000 4.803563 7.105596 4.021911 2.055080 2.161209 6.184822 3.379614 6.761418 2.720922 1.085913 8.151457 3.813366 8.897785 8.388827 3.257179 4.307049 6.347244 2.455591 4.627335 0.000000 4.540938 3.881227 4.777415 9.179763 6.872377 3.380626 6.517451 2.151816 6.075592 8.248336 1.085937 7.652546 2.151019 3.370037 8.880288 5.530681 2.451319 6.779778 5.415081 8.767540 0.000000 6.287002 8.402556 4.941356 3.390714 3.395243 7.058287 2.159272 6.614694 4.630377 3.812338 7.713405 1.083977 8.986066 9.234523 2.155185 2.470450 5.609713 5.556733 6.907743 4.896499 7.707623 0.000000 5.229139 3.390837 6.022140 10.804999 8.395066 3.825650 8.375947 3.395052 7.280184 9.690842 2.158983 9.647288 1.083996 2.155396 10.746817 7.518894 4.279628 7.672115 5.775386 9.977617 2.493399 9.872369 0.000000 4.442254 2.062210 5.638085 10.403453 8.026973 3.271629 8.421776 3.812932 6.672895 9.136163 3.374303 9.798814 2.153079 1.084975 10.660229 7.811303 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15909 0.83109 0.82953 0.73007 0.93915 0.97842 1.20325 0.07930 0.16181 0.45070 1.15967 0.83044 0.88174 0.72082 0.92381 1.16014 0.86881 -0.11277 0.31555 0.29640 1.15980 0.83017 0.89703 0.75731 0.88602 1.14939 0.86597 -0.07214 0.22161 0.26482 1.15978 0.83031 0.89451 0.73168 1.09115 1.01946 0.81377 0.14647 0.02134 0.28177 1.17429 0.81393 0.76294 0.35572 0.92604 0.93731 0.78751 -0.15221 -0.26637 0.21018 1.17434 0.81421 0.77748 0.21762 0.84463 0.92549 0.81002 -0.06713 0.16342 0.19562 1.17435 0.81401 0.75851 0.51618 0.95752 0.93753 0.73704 0.11582 0.07658 0.21142 1.17428 0.81416 0.75371 0.48875 0.95949 0.91553 0.78609 0.10255 0.08020 0.23452 1.17427 0.81413 0.76017 0.53031 0.89582 0.92176 0.81614 0.03545 0.21248 0.23843 1.17434 0.81405 0.76204 0.52461 0.88867 0.96593 0.76315 0.17307 0.19661 0.22370 1.17441 0.81410 0.76061 0.49812 0.93053 0.95566 0.73129 -0.05913 0.13791 0.23057 1.17435 0.81409 0.75691 0.48909 0.92916 0.95430 0.75780 -0.08439 0.15952 0.24148 1.17432 0.81417 0.75429 0.49430 0.94500 0.92336 0.78356 0.09993 -0.04436 0.24951 1.17439 0.81418 0.76929 0.48038 0.90346 0.94331 0.75517 0.12198 0.15308 0.21833 1.17438 0.81416 0.76994 0.47741 0.97413 0.87819 0.75380 0.17495 0.11247 0.21918 0.51668 0.21170 0.51320 0.21220 0.51527 0.28353 0.49683 0.21470 0.52181 0.22817 0.51983 0.23916 0.51814 0.24246 0.51783 0.24336 0.52149 0.23470 0.52175 0.22895 1.9688 1.9039 -0.0011 2.7388 -93.3350 -76.5863 -91.8686 -1.5796 0.0054 0.0009 -6.0717 10.6770 -4.6052 -1.5796 0.0054 0.0009 142.1163 6.9778 -0.0034 -11.0588 80.3739 -0.0248 -2.9992 -3.6156 -0.0038 -0.0004 -6097.0837 -599.6543 -96.7414 -216.8770 0.1424 33.3821 -0.0039 0.0062 0.0016 -1084.8992 -1124.5540 -140.7014 0.0347 0.0228 -2.4851 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.14449999999994 AuxInfo=1/0/N:11,13,12,7,8,15,14,10,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:25NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2;s5;s6;s3s5;s4s5;s8;s7;s11;s2s13;s4s12;s7;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316347 0.000000 1.366089 3.595452 0.000000 6.073914 8.390245 4.884198 0.000000 3.668919 5.976816 2.425593 2.463880 0.000000 1.402411 1.365605 2.415047 7.296282 4.840526 0.000000 4.289586 6.465023 2.923792 2.847759 1.425211 5.178898 0.000000 2.476853 2.458257 2.881382 7.579761 5.142684 1.421193 5.083865 0.000000 2.308221 4.621189 1.320996 3.775349 1.463659 3.604723 2.539612 4.201568 0.000000 4.804462 7.113567 3.706792 1.363025 1.424952 6.085805 2.434038 6.518973 2.497114 0.000000 3.726694 2.830437 4.284009 8.967175 6.541431 2.416951 6.401305 1.407558 5.602107 7.924268 0.000000 5.691428 7.870341 4.326878 2.447342 2.441962 6.576150 1.406945 6.398979 3.806635 2.763961 7.667684 0.000000 4.169038 2.442447 5.069054 9.918923 7.457478 2.769567 7.518780 2.446963 6.333217 8.775824 1.418931 8.844972 0.000000 3.571780 1.362893 4.740868 9.609164 7.162733 2.333099 7.491490 2.786120 5.871793 8.368239 2.427978 8.878855 1.412523 0.000000 6.417512 8.697157 5.102269 1.366264 2.789984 7.481066 2.435061 7.506215 4.251515 2.330554 8.835133 1.418021 9.929275 9.813244 0.000000 3.934863 5.911615 2.625894 3.941980 2.180067 4.566577 1.094308 4.233038 2.771731 3.429705 5.480202 2.188927 6.679407 6.807276 3.441204 0.000000 2.733956 3.429942 2.582034 6.879808 4.522399 2.183062 4.225650 1.091758 3.851174 5.940882 2.197060 5.471650 3.453764 3.876677 6.660356 3.283479 0.000000 2.572303 4.723697 2.127578 4.043656 2.199042 3.973627 3.504719 4.857171 1.108047 2.680720 6.211317 4.641004 6.741329 6.059344 4.815571 3.862937 4.702286 0.000000 1.032242 2.416761 2.113081 6.281026 4.034152 2.069699 4.914546 3.371031 2.572678 4.941737 4.486612 6.279557 4.663895 3.777848 6.823701 4.736482 3.749894 2.371497 0.000000 4.901141 7.136090 4.037906 2.087371 2.193608 6.269967 3.439791 6.918918 2.720834 1.098179 8.321753 3.861586 9.027059 8.453393 3.306096 4.353188 6.489174 2.433912 4.805406 0.000000 4.635347 3.925777 4.975166 9.411980 7.058714 3.417695 6.705173 2.170112 6.290017 8.474179 1.095339 7.866046 2.187239 3.428944 9.126639 5.694793 2.538186 7.012528 5.473510 8.980203 0.000000 6.384896 8.446522 5.027357 3.424650 3.444430 7.107668 2.182013 6.720987 4.714101 3.858017 7.885368 1.094838 9.153580 9.346591 2.182208 2.543252 5.707459 5.627961 7.075338 4.955118 7.932986 0.000000 5.260854 3.421157 6.151444 10.984318 8.526582 3.862652 8.529949 3.447117 7.423047 9.857000 2.197877 9.830134 1.093676 2.180949 10.953246 7.649331 4.377536 7.832895 5.725069 10.119944 2.543771 10.079532 0.000000 4.401526 2.085216 5.660549 10.475439 8.057665 3.305310 8.483694 3.881143 6.705764 9.196192 3.435337 9.881423 2.190078 1.095780 10.760568 7.846046 4.970948 6.757621 4.399171 9.185464 4.357295 10.389004 2.533103 0.000000 7.509278 9.782334 6.186906 2.091537 3.885242 8.552763 3.437525 8.520539 5.345748 3.305397 9.823862 2.194602 10.956177 10.882479 1.095800 4.365452 7.634318 5.878661 7.918290 4.172647 10.056001 2.531314 11.965351 11.840477 0.000000 2.2959354 0.2140580 0.1958026 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= 164 164 164 164 164 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 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= 5313 LenP2D= 17912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.63D-03 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -643.090516909226 -643.115475438493 -0.024958529267 -643.205070313195 -0.089594874702 -642.988102646820 0.216967666374 -643.254161012770 -0.266058365949 -643.271774941718 -0.017613928948 -643.272411363079 -0.000636421361 -643.272514279792 -0.000102916713 -643.272520970926 -0.000006691134 -643.272564633159 -0.000043662233 -643.272563560201 0.000001072958 -643.272564944656 -0.000001384455 -643.272564976509 -0.000000031852 -643.272565006594 -0.000000030086 -643.272565011619 -0.000000005025 -643.272565011700 -0.000000000081 -643.272565011722 -0.000000000023 -643.272565011732 -0.000000000010 -643.272565012 18 6.411028948906e+02 -3.184708123999e+03 1.056318180329e+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= 983040000 MDV= 877292281 LenX= 877292281 LenY= 877262940 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. 7.74600897e-01 7.49037503e-01 -4.15194548e-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 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.029628178 -0.000618845 -0.000007187 -0.013967545 -0.011931919 -0.000001845 -0.002910145 0.006117161 0.000002124 -0.006403641 -0.006593225 -0.000009723 0.028972325 -0.002961013 0.000013900 -0.010846197 -0.005710719 0.000010702 0.004677043 0.028303019 -0.000021788 -0.001237244 0.028839671 0.000001705 -0.017074479 -0.011885719 -0.000007506 -0.018488892 -0.019374986 0.000015804 -0.003659303 0.013001179 -0.000003009 0.008367196 0.010923168 -0.000006482 0.016123622 0.008123659 0.000006785 0.006326412 -0.017039064 -0.000012011 -0.025504484 -0.001751225 0.000011147 0.007332342 -0.000950664 -0.000000766 -0.006883976 -0.003574388 -0.000002157 -0.001326646 -0.002011381 0.000000737 0.001090370 -0.015311451 -0.000000210 0.002903429 -0.008294246 0.000000125 -0.000648302 0.006410593 0.000004317 -0.001769522 0.006561265 0.000001084 0.006650095 0.001271234 -0.000000586 0.006127540 -0.004836372 0.000001261 -0.007478177 0.003294269 0.000003581 0.029628178 0.010018011 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -643.285019869120 -643.285052166777 -0.000032297657 -643.285043120988 0.000009045788 -643.285055045156 -0.000011924168 -643.285120780893 -0.000065735737 -643.285120457296 0.000000323597 -643.285120988522 -0.000000531226 -643.285121018202 -0.000000029680 -643.285121056384 -0.000000038182 -643.285121057872 -0.000000001488 -643.285121057966 -0.000000000094 -643.285121057967 0.000000000000 -643.285121057983 -0.000000000016 -643.285121058 13 6.402029125105e+02 -3.159902360367e+03 1.044512823562e+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= 983040000 MDV= 877292281 LenX= 877292281 LenY= 877262940 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 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 -14.070875 -14.056223 -14.005509 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0.462448 0.497553 0.531520 0.564512 0.571850 0.578230 0.579241 0.582362 0.588826 0.602292 0.611538 0.627561 0.638203 0.644629 0.648614 0.658080 0.673398 0.696193 0.734790 0.766030 0.807983 0.840661 0.881430 0.891452 0.897624 0.910627 0.925443 0.935479 0.965259 0.972322 0.994893 1.017311 1.049906 1.069666 1.104002 1.131993 1.169090 1.181061 1.214080 1.272378 1.282500 1.325429 1.357131 1.419155 1.462313 1.503610 1.554718 22.291889 22.305307 22.476706 22.480667 22.534001 22.571878 22.582190 22.617893 22.658928 22.709921 22.720278 31.435221 31.504091 31.527558 31.551200 22.044562 22.046542 22.046175 22.046678 15.956655 15.954152 15.956303 15.954768 15.955979 15.954485 15.956344 15.954798 15.955169 15.954934 15.955634 2.025557 1.873189 1.833028 1.904501 1.706303 1.752241 1.668713 1.791640 1.667707 1.544137 1.529395 1.691461 1.665106 1.395468 1.422780 1.102830 1.311018 1.476280 1.591092 1.449667 1.267680 1.287318 1.318083 1.065059 1.386356 1.338504 1.240375 1.419171 1.459867 1.254689 1.300584 1.253992 1.842785 1.261887 1.838536 1.883337 1.587943 1.636496 1.573526 1.571682 1.629633 1.726749 1.318915 1.921815 1.759691 2.008216 1.257292 1.256981 1.316303 1.330407 1.247249 1.277887 1.472683 1.488768 1.688062 1.358382 1.456132 1.400091 1.254935 1.206320 1.245744 1.453889 1.374906 1.617127 1.286246 1.003208 1.723960 1.531802 1.543767 1.359484 1.362869 1.485680 1.325587 1.350880 1.771988 1.914361 2.124960 1.795241 1.422603 1.807434 2.174685 1.520210 1.996381 1.462154 2.279137 2.357968 1.529552 2.458190 2.097007 2.062219 2.488345 1.516740 2.576470 2.443224 2.545383 2.395119 2.031111 2.347724 2.539564 1.931670 1.791486 2.834329 2.401645 2.887677 2.068111 2.803924 2.270009 2.097036 2.216480 2.156014 2.217808 2.320845 2.620771 2.777404 2.658881 2.820440 2.762967 2.818257 2.676036 2.887731 2.702751 2.893132 2.943615 2.948611 2.831724 2.488070 2.712146 2.715219 2.597859 2.637965 2.617839 2.763773 2.828155 2.723591 3.297343 3.225267 3.192280 3.553489 3.920668 3.958671 57.408311 57.411215 57.407972 57.410109 57.399834 57.400950 57.402409 57.393295 57.392005 57.384123 57.384391 80.090908 80.062649 80.067046 80.056512 6.402029125105D+02 PT575.700S Mon Jan 8 07:07:07 2018 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 N N C C C C C C C C C C C H H H H H H H H H H -0.362414 -0.044601 0.040022 0.009768 0.450674 0.144287 -0.298948 -0.309270 -0.398955 -0.486161 -0.174051 -0.192315 -0.194065 -0.333581 -0.348624 0.271614 0.274601 0.201203 0.288476 0.250019 0.241009 0.239406 0.238802 0.243807 0.249296 0.00000 -9.95092 -9.94422 -9.94159 -9.93962 -9.93550 -9.93010 -9.92608 -9.92229 -9.91935 -9.91633 -0.96019 -0.87954 -0.86809 -0.79289 -0.73974 -0.73548 -0.70768 -0.68053 -0.61977 -0.58816 -0.58014 -0.56758 -0.54678 -0.50481 -0.48950 -0.46973 -0.45156 -0.43321 -0.42830 -0.41994 -0.40450 -0.40354 -0.38769 -0.36684 -0.36235 -0.35888 -0.34670 -0.33989 -0.33170 -0.28897 -0.26384 -0.25809 -0.25154 -0.24392 -0.22094 -0.20487 -0.18986 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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|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 -14.07087 -14.05622 -14.00551 -14.00324 -9.98738 -9.95092 -9.94422 -9.94159 -9.93962 -9.93550 -9.93010 -9.92608 -9.92229 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 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 1.15915 0.83106 0.83021 0.74337 0.92622 0.97731 1.19479 0.08105 0.18555 0.44931 1.15970 0.83041 0.88274 0.73489 0.92625 1.14787 0.86674 -0.08799 0.31456 0.30286 1.15982 0.83019 0.89475 0.76320 0.86878 1.15256 0.86386 -0.06898 0.25026 0.27287 1.15981 0.83031 0.89406 0.74334 1.08429 1.01449 0.81169 0.14914 0.03066 0.28596 1.17437 0.81401 0.76065 0.40171 0.91155 0.92146 0.77404 -0.14481 -0.25381 0.21801 1.17439 0.81423 0.77913 0.23871 0.83644 0.91859 0.80234 -0.07245 0.12064 0.19649 1.17441 0.81405 0.75825 0.53558 0.94908 0.92119 0.73261 0.10885 0.07888 0.21827 1.17433 0.81422 0.75296 0.50484 0.94946 0.89817 0.78553 0.09935 0.08622 0.24084 1.17431 0.81418 0.75966 0.53116 0.88183 0.92213 0.81085 0.02827 0.21346 0.24275 1.17440 0.81409 0.76159 0.54409 0.87499 0.95346 0.75621 0.16773 0.18283 0.23154 1.17445 0.81416 0.76106 0.51039 0.91629 0.94777 0.72719 -0.05533 0.12910 0.23541 1.17441 0.81414 0.75696 0.50759 0.91565 0.94428 0.75150 -0.08325 0.15246 0.24813 1.17437 0.81422 0.75362 0.51371 0.93440 0.90771 0.77794 0.10618 -0.04330 0.25743 1.17444 0.81422 0.76951 0.49339 0.89281 0.93600 0.74796 0.12076 0.15226 0.22237 1.17444 0.81421 0.76944 0.49728 0.96118 0.86556 0.74903 0.16775 0.10754 0.22551 0.51220 0.22024 0.50984 0.22325 0.51223 0.27796 0.48592 0.21609 0.51626 0.24443 0.51482 0.24850 0.51349 0.25579 0.51327 0.25423 0.51624 0.24508 0.51598 0.24052 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 N N C C C C C C C C C C C H H H H H H H H H H -0.378016 -0.078022 0.012682 -0.003743 0.422825 0.191490 -0.291172 -0.305906 -0.378604 -0.460933 -0.160488 -0.181859 -0.196268 -0.323726 -0.331927 0.267559 0.266908 0.209814 0.297990 0.239306 0.236688 0.230718 0.232497 0.238686 0.243502 0.00000 9.14848683e-01 6.96921971e-01 -7.52984480e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3253 1.7714 -0.0002 2.9232 -91.8615 -76.0980 -92.7060 -2.4121 0.0016 0.0000 -4.9730 10.7905 -5.8175 -2.4121 0.0016 0.0000 151.7656 4.0364 -0.0021 -7.6495 79.5198 -0.0060 -2.1382 -4.3123 -0.0005 0.0020 -6221.9543 -615.8408 -98.5865 -266.2321 0.0341 15.6246 -0.0003 0.0006 0.0013 -1106.4697 -1167.2569 -145.8540 0.0080 0.0095 -8.4261 0 -643.2851211 3.257E-9 1.759E-4 -3.6973038,8.0224797,-4.3251759,-1.7933239,0.0011759,-0.0000112 C01 [X(C11H10N4)] 0.9148487 0.696922 -0.0000753 @ -0.000073029 -0.000123635 -0.000000412 0.000428876 -0.000390072 0.000000289 0.000356661 0.000023175 -0.000000290 0.000383880 0.000038637 0.000000412 0.000203946 0.000003504 -0.000001908 -0.000341604 0.000443330 0.000000258 -0.000293482 0.000066516 0.000001453 0.000576119 0.000207366 0.000000196 -0.000591644 -0.000279298 0.000000338 -0.000291115 -0.000001573 -0.000000195 0.000039166 -0.000103201 0.000000063 0.000111346 -0.000123999 -0.000000303 -0.000196424 0.000123526 -0.000000264 -0.000291792 0.000077787 -0.000000143 -0.000008684 0.000125226 -0.000000127 0.000045517 -0.000083237 0.000000148 -0.000069850 -0.000203334 -0.000000281 0.000087316 0.000144084 0.000000609 -0.000074283 0.000087128 -0.000000001 0.000094733 0.000004328 0.000000139 0.000073412 -0.000019023 -0.000000101 -0.000120453 -0.000101878 0.000000169 -0.000083170 -0.000009727 0.000000256 -0.000026164 0.000024772 -0.000000091 0.000060722 0.000069601 -0.000000214 188.14449999999994 AuxInfo=1/0/N:11,13,12,7,8,15,14,10,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:25NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2;s5;s6;s3s5;s4s5;s8;s7;s11;s2s13;s4s12;s7;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000227124 EM64L-G09RevD.01 8-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C11H10N4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 188.14449999999994 0 1 AuxInfo=1/0/N:11,13,12,7,8,15,14,10,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:25NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2;s5;s6;s3s5;s4s5;s8;s7;s11;s2s13;s4s12;s7;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29426.inp" -scrdir="/scratch/" chk=000227124-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 000227124 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 14 14 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 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| 0.000591 0.000176 0.008194 0.002378 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.712829e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 831.9015246092 170 400 170 52 52 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 0 188.14449999999994 AuxInfo=1/0/N:11,13,12,7,8,15,14,10,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:25NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2;s5;s6;s3s5;s4s5;s8;s7;s11;s2s13;s4s12;s7;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316346 0.000000 1.366089 3.595452 0.000000 6.073914 8.390245 4.884198 0.000000 3.668919 5.976815 2.425593 2.463881 0.000000 1.402411 1.365605 2.415048 7.296283 4.840526 0.000000 4.289586 6.465023 2.923792 2.847759 1.425211 5.178898 0.000000 2.476853 2.458257 2.881382 7.579762 5.142684 1.421192 5.083866 0.000000 2.308221 4.621188 1.320995 3.775350 1.463658 3.604723 2.539612 4.201568 0.000000 4.804462 7.113566 3.706792 1.363026 1.424952 6.085805 2.434038 6.518973 2.497114 0.000000 3.726693 2.830437 4.284009 8.967175 6.541430 2.416950 6.401305 1.407557 5.602106 7.924267 0.000000 5.691429 7.870341 4.326879 2.447342 2.441962 6.576150 1.406945 6.398980 3.806635 2.763960 7.667684 0.000000 4.169037 2.442448 5.069054 9.918923 7.457478 2.769566 7.518780 2.446963 6.333216 8.775823 1.418930 8.844972 0.000000 3.571779 1.362893 4.740868 9.609165 7.162732 2.333099 7.491490 2.786119 5.871792 8.368239 2.427978 8.878855 1.412523 0.000000 6.417513 8.697158 5.102269 1.366263 2.789985 7.481067 2.435061 7.506216 4.251516 2.330554 8.835133 1.418021 9.929275 9.813244 0.000000 3.934863 5.911614 2.625894 3.941981 2.180067 4.566577 1.094308 4.233038 2.771731 3.429705 5.480202 2.188928 6.679406 6.807276 3.441204 0.000000 2.733956 3.429942 2.582035 6.879808 4.522400 2.183062 4.225650 1.091758 3.851174 5.940882 2.197059 5.471650 3.453763 3.876677 6.660356 3.283479 0.000000 2.572304 4.723696 2.127577 4.043656 2.199041 3.973628 3.504719 4.857171 1.108047 2.680720 6.211316 4.641003 6.741329 6.059344 4.815571 3.862936 4.702286 0.000000 1.032243 2.416760 2.113081 6.281027 4.034152 2.069700 4.914547 3.371031 2.572678 4.941738 4.486611 6.279558 4.663894 3.777848 6.823702 4.736482 3.749895 2.371497 0.000000 4.901141 7.136090 4.037906 2.087370 2.193607 6.269967 3.439791 6.918919 2.720835 1.098179 8.321752 3.861585 9.027058 8.453393 3.306096 4.353188 6.489174 2.433912 4.805406 0.000000 4.635347 3.925778 4.975167 9.411981 7.058714 3.417694 6.705174 2.170112 6.290017 8.474179 1.095340 7.866046 2.187239 3.428944 9.126640 5.694793 2.538186 7.012529 5.473510 8.980203 0.000000 6.384896 8.446521 5.027356 3.424651 3.444430 7.107667 2.182012 6.720987 4.714101 3.858016 7.885367 1.094839 9.153579 9.346590 2.182208 2.543252 5.707459 5.627960 7.075338 4.955117 7.932986 0.000000 5.260855 3.421158 6.151444 10.984318 8.526583 3.862652 8.529950 3.447117 7.423047 9.857000 2.197877 9.830135 1.093677 2.180949 10.953247 7.649331 4.377537 7.832895 5.725069 10.119944 2.543771 10.079532 0.000000 4.401525 2.085217 5.660549 10.475439 8.057664 3.305309 8.483695 3.881143 6.705763 9.196191 3.435337 9.881423 2.190079 1.095780 10.760568 7.846046 4.970948 6.757621 4.399170 9.185464 4.357296 10.389004 2.533104 0.000000 7.509277 9.782333 6.186906 2.091536 3.885243 8.552763 3.437525 8.520539 5.345748 3.305397 9.823861 2.194601 10.956176 10.882478 1.095799 4.365452 7.634318 5.878660 7.918290 4.172646 10.056001 2.531314 11.965351 11.840476 0.000000 C11H10N4 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 0 188.14449999999994 AuxInfo=1/0/N:11,13,12,7,8,15,14,10,9,5,6,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.2,14.2/rA:25NN2N2N2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;s1;;;s1s2;s5;s6;s3s5;s4s5;s8;s7;s11;s2s13;s4s12;s7;s8;s9;s1;s10;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.2959358 0.2140580 0.1958026 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= 5313 LenP2D= 17912. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.63D-03 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= 164 164 164 164 164 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -643.120527753942 -643.133734371558 -0.013206617616 -643.221033492568 -0.087299121010 -643.019287719339 0.201745773229 -643.268270629593 -0.248982910253 -643.284338009372 -0.016067379779 -643.284928561540 -0.000590552168 -643.285048698393 -0.000120136853 -643.285055569139 -0.000006870745 -643.285121747990 -0.000066178851 -643.285120587470 0.000001160520 -643.285122126904 -0.000001539435 -643.285122120951 0.000000005953 -643.285122156247 -0.000000035296 -643.285122162843 -0.000000006596 -643.285122162977 -0.000000000134 -643.285122162986 -0.000000000009 -643.285122162991 -0.000000000005 -643.285122163 18 6.402029094821e+02 -3.159902396485e+03 1.044512840230e+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=108147968. 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= 7.87D-15 1.28D-09 XBig12= 1.23D+03 3.02D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 7.87D-15 1.28D-09 XBig12= 2.44D+02 4.02D+00. 75 vectors produced by pass 2 Test12= 7.87D-15 1.28D-09 XBig12= 1.49D+00 1.29D-01. 75 vectors produced by pass 3 Test12= 7.87D-15 1.28D-09 XBig12= 1.46D-03 5.39D-03. 62 vectors produced by pass 4 Test12= 7.87D-15 1.28D-09 XBig12= 3.47D-07 6.50D-05. 16 vectors produced by pass 5 Test12= 7.87D-15 1.28D-09 XBig12= 2.93D-11 6.36D-07. 2 vectors produced by pass 6 Test12= 7.87D-15 1.28D-09 XBig12= 1.82D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 337.322 -0.392 146.166 -0.002 0.001 56.006 650.168 -8.351 317.577 -0.008 0.001 82.226 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1004.200S Mon Jan 8 07:11:36 2018 -14.07087 -14.05622 -14.00551 -14.00324 -9.98738 -9.95092 -9.94422 -9.94159 -9.93962 -9.93550 -9.93010 -9.92608 -9.92229 -9.91935 -9.91633 -0.96019 -0.87954 -0.86809 -0.79289 -0.73974 -0.73548 -0.70768 -0.68053 -0.61977 -0.58816 -0.58014 -0.56758 -0.54678 -0.50481 -0.48950 -0.46974 -0.45156 -0.43321 -0.42830 -0.41994 -0.40450 -0.40354 -0.38769 -0.36684 -0.36235 -0.35888 -0.34670 -0.33989 -0.33170 -0.28898 -0.26384 -0.25809 -0.25154 -0.24392 -0.22094 -0.20487 -0.18986 -0.09495 -0.06421 -0.06131 -0.03635 -0.01069 0.05427 0.08523 0.08752 0.08904 0.09792 0.10805 0.11149 0.12416 0.13036 0.13547 0.13933 0.15073 0.16758 0.18135 0.18864 0.19371 0.20745 0.21359 0.23206 0.23325 0.24773 0.24809 0.26204 0.26518 0.27706 0.27825 0.28502 0.28957 0.31677 0.32097 0.32410 0.33210 0.34566 0.34629 0.35029 0.36127 0.36223 0.37365 0.38056 0.38435 0.39066 0.39486 0.40045 0.40421 0.40684 0.40867 0.41993 0.43678 0.44466 0.44514 0.46150 0.46245 0.49755 0.53152 0.56451 0.57185 0.57823 0.57924 0.58236 0.58883 0.60229 0.61154 0.62756 0.63820 0.64463 0.64861 0.65808 0.67340 0.69619 0.73479 0.76603 0.80798 0.84066 0.88143 0.89145 0.89762 0.91063 0.92544 0.93548 0.96526 0.97232 0.99489 1.01731 1.04991 1.06967 1.10400 1.13199 1.16909 1.18106 1.21408 1.27238 1.28250 1.32543 1.35713 1.41916 1.46231 1.50361 1.55472 22.29189 22.30531 22.47671 22.48067 22.53400 22.57188 22.58219 22.61789 22.65893 22.70992 22.72028 31.43522 31.50409 31.52756 31.55120 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 N N C C C C C C C C C C C H H H H H H H H H H -0.378014 -0.078021 0.012683 -0.003748 0.422824 0.191490 -0.291177 -0.305899 -0.378607 -0.460927 -0.160490 -0.181861 -0.196269 -0.323728 -0.331922 0.267560 0.266906 0.209814 0.297989 0.239305 0.236687 0.230718 0.232498 0.238686 0.243502 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 N N C C C C C C C C C C C -0.080024 -0.078021 0.012683 -0.003748 0.422824 0.191490 -0.023617 -0.038993 -0.168793 -0.221622 0.076197 0.048857 0.036229 -0.085042 -0.088420 0.00000 -9.17862486e-01 6.92946532e-01 7.61833147e-05 3.37321712e+02 -3.92014649e-01 1.46165751e+02 -2.08214002e-03 5.19749113e-04 5.60060759e+01 -9.8641 -0.0009 0.0003 0.0007 3.7587 4.2995 37.9780 48.2444 55.2756 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 37.9201 48.2423 55.2709 115.3688 171.6978 218.3952 249.1069 250.3607 300.4991 376.8684 393.1490 413.3050 504.0475 508.2672 516.6632 605.5704 608.6934 646.8461 661.8206 667.9554 716.6794 741.5556 779.2522 819.7931 820.9604 885.6123 894.9218 899.5280 926.8982 946.4420 950.9962 954.8213 994.3957 997.1823 1000.2755 1026.5735 1031.2505 1080.3097 1102.1697 1139.1032 1158.8087 1197.7273 1247.8736 1264.4277 1296.4058 1314.6597 1324.7647 1339.1750 1358.6351 1402.7780 1426.3620 1444.4343 1464.2358 1522.6739 1541.8211 1566.8304 1578.6403 1584.4803 1591.0063 2988.8628 3108.0319 3133.1348 3135.1590 3145.3046 3151.5556 3170.9427 3173.6780 3190.9224 3389.2329 4.6102 5.0524 5.2709 4.9834 5.0731 4.7612 2.7695 7.5279 4.2614 5.3441 3.1423 3.6147 6.8734 2.7748 3.6015 7.5233 8.0526 6.7188 1.2273 6.2144 1.8739 2.2318 1.7885 1.6465 5.5914 1.3251 4.1461 1.4007 1.4259 1.5656 1.4220 6.5793 1.3248 1.3659 3.7216 2.9932 2.2461 1.9234 1.6830 2.6436 1.0964 1.4069 1.7301 1.6743 2.3066 5.4641 1.7761 1.9947 1.9361 2.0548 2.0581 2.2054 2.2067 2.5769 5.3949 5.4199 5.2313 6.4129 6.0040 1.0870 1.0909 1.0880 1.0884 1.0907 1.0921 1.0997 1.0976 1.0968 1.0747 0.0039 0.0069 0.0095 0.0391 0.0881 0.1338 0.1013 0.2780 0.2267 0.4472 0.2862 0.3638 1.0289 0.4223 0.5664 1.6255 1.7579 1.6563 0.3167 1.6336 0.5671 0.7231 0.6399 0.6520 2.2203 0.6123 1.9564 0.6678 0.7218 0.8263 0.7577 3.5340 0.7718 0.8002 2.1939 1.8585 1.4073 1.3225 1.2046 2.0211 0.8674 1.1891 1.5874 1.5772 2.2840 5.5641 1.8366 2.1076 2.1057 2.3823 2.4670 2.7110 2.7875 3.5202 7.5562 7.8394 7.6812 9.4859 8.9543 5.7214 6.2088 6.2928 6.3031 6.3577 6.3907 6.5148 6.5136 6.5798 7.2731 0.2836 0.1181 0.3400 1.9359 14.0584 0.9986 29.0728 0.4770 4.3811 16.6680 1.8787 2.8335 6.6280 18.6596 0.0198 8.8178 1.4762 10.0497 80.2385 0.2408 34.6287 12.3701 78.9272 28.9379 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