Gaussian 09 GINC-KIMIK2062 CBGUSER 000087735 EM64L-G09RevD.01 16-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 140.09839999999997 0 1 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s2;;s4;s4;s5;s2s4;s3s5;s6;s7s10;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14045.inp" -scrdir="/scratch/" chk=000087735.chk nprocshared=4 mem=3GB #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 000087735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 2 3 8 9 5 6 8 7 9 10 12 11 13 14 15 11 16 17 1.2655 1.3462 1.3776 1.3478 1.4011 1.404 1.3947 1.4053 1.3909 1.3956 1.0877 1.3948 1.0876 1.0806 1.0866 1.3931 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 5 5 6 4 4 7 4 4 10 5 5 11 2 2 4 3 3 5 6 6 11 7 7 10 2 2 2 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 3 8 8 9 6 8 8 7 9 9 10 12 12 11 13 13 4 14 14 5 15 15 11 16 16 10 17 17 116.361 121.4874 122.1516 117.3082 119.4758 118.3117 122.2125 119.7807 117.1795 123.0398 120.4066 120.5769 119.0165 120.2635 120.6033 119.1333 120.403 114.7045 124.8924 124.646 114.2114 121.1427 120.0648 119.9452 119.99 120.0087 119.9849 120.0064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 8 1 1 3 3 2 2 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 5 5 13 13 6 6 16 16 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 3 3 8 8 8 8 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 9 9 4 14 4 14 5 15 7 9 7 9 10 12 10 12 2 14 2 14 11 13 11 13 3 15 3 15 11 16 11 16 10 17 10 17 7 17 7 17 179.9799 -0.0145 -179.9888 0.0159 0.0053 -179.9899 0.0097 -179.9901 -0.0047 179.9909 179.9908 -0.0136 0.0095 -179.9987 -179.9858 0.006 0.0093 -179.996 -179.9954 -0.0006 -0.0048 -179.9987 179.9999 0.006 0.0044 -179.9958 179.9999 -0.0003 -0.0048 179.9952 -179.9967 0.0033 0.0095 -179.9986 -179.9964 -0.0046 -0.0048 -179.9966 179.9953 0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 96 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2954 LenP2D= 10972. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.42D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01994 0.02035 0.02066 0.02076 0.02087 0.02090 0.02092 0.02111 0.02124 0.02159 0.02160 0.02169 0.02228 0.02268 0.12588 0.15955 0.16000 0.16000 0.16090 0.16364 0.17214 0.21985 0.22668 0.23360 0.24128 0.24731 0.25682 0.31243 0.35082 0.35099 0.35176 0.35260 0.35303 0.35942 0.39835 0.41531 0.43471 0.44506 0.45358 0.45997 0.46848 0.48273 0.52528 0.57174 0.75087 RFO step: Lambda=-1.35864752D-05. 1 2 3 0.00096414 0.00000147 0.00000000 0.00000115 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.46791 2.71804 2.60104 2.53675 2.73014 2.71109 2.68127 2.69542 2.71156 2.64003 2.07015 2.64366 2.07162 2.06185 2.07392 2.70823 2.07031 2.06853 2.02677 2.13085 2.12557 2.02158 2.07573 2.06257 2.14489 2.09793 2.02806 2.15719 2.09039 2.08434 2.10845 2.09259 2.08181 2.10879 2.12236 1.99958 2.16124 2.20623 1.97601 2.10094 2.11437 2.09055 2.07827 2.09536 2.10298 2.08485 3.14148 0.00012 -3.14146 0.00014 -0.00011 3.14148 -0.00005 3.14153 0.00002 -3.14156 -3.14157 0.00004 -0.00002 3.14158 3.14157 -0.00002 0.00002 -3.14157 -3.14156 0.00003 0.00000 -3.14159 3.14157 -0.00002 -0.00003 3.14157 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 -0.00001 -3.14159 3.14158 0.00000 0.00001 3.14159 -3.14158 0.00000 -0.00232 0.00084 0.00017 -0.00001 -0.00037 -0.00047 0.00055 -0.00003 -0.00003 0.00055 -0.00002 0.00038 -0.00003 -0.00003 -0.00007 -0.00045 -0.00005 0.00001 0.00023 0.00024 -0.00047 0.00031 0.00017 0.00005 -0.00023 0.00000 0.00023 -0.00023 -0.00001 0.00025 -0.00024 -0.00005 0.00027 -0.00021 0.00006 0.00010 -0.00016 -0.00018 0.00005 0.00013 -0.00010 -0.00013 0.00022 -0.00001 -0.00019 0.00020 0.00001 -0.00001 -0.00001 -0.00001 0.00000 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 -0.00164 0.00686 -0.00267 -0.00081 -0.00217 -0.00101 0.00089 -0.00070 0.00010 0.00053 -0.00010 0.00045 -0.00016 -0.00015 0.00000 -0.00098 -0.00027 -0.00023 -0.00187 0.00259 -0.00072 -0.00141 0.00039 0.00020 -0.00059 0.00026 0.00063 -0.00089 -0.00004 0.00030 -0.00026 -0.00016 0.00035 -0.00019 0.00069 0.00102 -0.00172 0.00060 0.00026 -0.00086 -0.00034 0.00039 -0.00005 -0.00011 0.00027 -0.00016 -0.00009 0.00009 0.00009 0.00011 -0.00009 -0.00008 -0.00003 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00255 -0.00039 0.00133 0.00010 -0.00020 -0.00080 0.00079 0.00007 0.00000 0.00083 -0.00004 0.00054 -0.00003 0.00008 -0.00014 -0.00068 0.00003 0.00014 0.00116 0.00007 -0.00123 0.00149 0.00038 0.00005 -0.00043 -0.00014 0.00028 -0.00015 -0.00009 0.00141 -0.00132 -0.00016 0.00139 -0.00123 0.00014 0.00029 -0.00044 -0.00074 -0.00013 0.00087 -0.00014 -0.00113 0.00127 0.00014 -0.00137 0.00123 0.00055 -0.00042 -0.00063 -0.00063 0.00040 0.00039 0.00019 0.00022 -0.00004 -0.00009 -0.00005 -0.00010 0.00004 0.00002 0.00005 0.00003 -0.00012 -0.00012 -0.00013 -0.00013 0.00001 -0.00001 0.00007 0.00005 0.00006 0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00419 0.00647 -0.00134 -0.00071 -0.00236 -0.00181 0.00168 -0.00063 0.00010 0.00136 -0.00014 0.00099 -0.00019 -0.00008 -0.00014 -0.00166 -0.00024 -0.00009 -0.00071 0.00266 -0.00195 0.00008 0.00077 0.00026 -0.00103 0.00012 0.00092 -0.00104 -0.00013 0.00171 -0.00158 -0.00032 0.00174 -0.00142 0.00084 0.00132 -0.00215 -0.00014 0.00013 0.00001 -0.00048 -0.00074 0.00122 0.00003 -0.00110 0.00107 0.00046 -0.00033 -0.00054 -0.00053 0.00030 0.00031 0.00016 0.00019 -0.00003 -0.00007 -0.00004 -0.00008 0.00003 0.00002 0.00004 0.00003 -0.00009 -0.00010 -0.00010 -0.00011 0.00001 -0.00001 0.00005 0.00004 0.00004 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00001 0.00001 2.46372 2.72451 2.59970 2.53604 2.72778 2.70928 2.68295 2.69479 2.71167 2.64140 2.07001 2.64465 2.07144 2.06178 2.07378 2.70658 2.07007 2.06845 2.02606 2.13351 2.12361 2.02166 2.07650 2.06283 2.14386 2.09805 2.02898 2.15615 2.09026 2.08605 2.10687 2.09228 2.08355 2.10736 2.12320 2.00090 2.15908 2.20609 1.97614 2.10095 2.11389 2.08981 2.07948 2.09539 2.10188 2.08592 -3.14124 -0.00021 3.14119 -0.00039 0.00019 -3.14139 0.00010 -3.14146 -0.00002 3.14156 3.14157 -0.00004 0.00002 -3.14159 -3.14157 0.00001 -0.00006 3.14151 3.14153 -0.00008 0.00001 3.14158 -3.14157 0.00001 0.00002 3.14158 3.14159 -0.00003 -0.00001 3.14159 -3.14159 0.00001 0.00000 3.14158 -3.14158 0.00000 0.00000 -3.14158 3.14159 0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002315 0.000315 0.004475 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.235517e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 4 4 5 5 6 6 7 7 8 9 10 10 11 2 3 8 9 5 6 8 7 9 10 12 11 13 14 15 11 16 17 1.306 1.4383 1.3764 1.3424 1.4447 1.4346 1.4189 1.4264 1.4349 1.397 1.0955 1.399 1.0963 1.0911 1.0975 1.4331 1.0956 1.0946 -DE/DX = -0.0023|-DE/DX = 0.0008|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-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 1 1 3 2 5 5 6 4 4 7 4 4 10 5 5 11 2 2 4 3 3 5 6 6 11 7 7 10 2 2 2 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 3 8 8 9 6 8 8 7 9 9 10 12 12 11 13 13 4 14 14 5 15 15 11 16 16 10 17 17 116.1254 122.0887 121.7859 115.8279 118.9304 118.1765 122.8931 120.2027 116.1995 123.5978 119.7707 119.424 120.8054 119.8967 119.2787 120.8246 121.6025 114.5678 123.8297 126.4077 113.2172 120.3751 121.1443 119.7799 119.0759 120.0553 120.4917 119.453 -DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 1 8 1 1 3 3 2 2 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 4 4 12 12 5 5 13 13 6 6 16 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 3 3 8 8 8 8 9 9 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 9 9 4 14 4 14 5 15 7 9 7 9 10 12 10 12 2 14 2 14 11 13 11 13 3 15 3 15 11 16 11 16 10 17 10 17 7 17 7 -180.0062 0.007 180.0077 0.0078 -0.0063 -180.0062 -0.0031 -180.0033 0.0009 180.0022 180.0012 0.0025 -0.001 -180.0009 -180.0013 -0.0013 0.0013 180.0012 180.0017 0.0015 -0.0002 180.0001 -180.0015 -0.0013 -0.0015 179.9987 179.9998 0.0 0.0003 180.0002 -179.9997 0.0002 -0.0005 180.0001 -180.0007 -0.0002 0.0004 -180.0002 180.0005 -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 0 140.09839999999997 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3.524083 2.356518 1.342392 2.444720 1.434897 3.762000 2.521609 2.748453 0.000000 6.077095 4.889428 5.131637 2.449551 2.827680 1.397044 2.453412 3.766031 4.260506 0.000000 6.379911 5.093935 4.924833 2.850662 2.445561 2.465080 1.398963 4.268443 3.783009 1.433136 0.000000 5.008727 4.124592 4.958168 2.191450 3.472781 1.095474 3.951844 2.753608 4.634038 2.172402 3.461804 0.000000 6.157515 4.881474 4.108601 3.477560 2.183048 3.952600 1.096256 4.638112 2.766842 3.454647 2.174987 5.048074 0.000000 2.526400 2.081770 3.406168 2.219775 3.476753 2.821238 4.697220 1.091085 3.834638 4.206267 4.984034 2.623477 5.635889 0.000000 4.368366 3.327602 2.041571 3.454903 2.203622 4.672502 2.789581 3.844535 1.097471 4.943029 4.177903 5.617249 2.583858 4.928552 0.000000 7.005270 5.871499 6.204883 3.444473 3.923106 2.161559 3.436621 4.662175 5.356061 1.095561 2.186357 2.502213 4.349840 4.929621 6.023463 0.000000 7.457734 6.164839 5.901752 3.945074 3.443178 3.445966 2.170100 5.363042 4.685214 2.189704 1.094621 4.353048 2.516124 6.063182 4.905421 2.503783 0.000000 2.8711151 0.8277914 0.6425370 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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= 3081 NPrTT= 16180 LenC2= 2948 LenP2D= 10895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.85D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -492.225608963413 -492.273485986201 -0.047877022787 -492.243213425271 0.030272560929 -489.633940095459 2.609273329812 -489.634034333414 -0.000094237955 -489.852610171736 -0.218575838322 -487.333416732382 2.519193439354 -483.235518331033 4.097898401349 -491.960490952583 -8.724972621550 -491.846029615390 0.114461337193 -492.364673448196 -0.518643832806 -492.376862239221 -0.012188791025 -492.449883007148 -0.073020767927 -492.456303841306 -0.006420834158 -492.457486316045 -0.001182474739 -492.457580449101 -0.000094133056 -492.457597268717 -0.000016819616 -492.457599193988 -0.000001925271 -492.457599446011 -0.000000252023 -492.457599453289 -0.000000007278 -492.457599455968 -0.000000002680 -492.457599456018 -0.000000000049 -492.457599456040 -0.000000000022 -492.457599456042 -0.000000000002 -492.457599456 24 4.909910847911e+02 -2.260100819515e+03 7.204018142086e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29194691. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.52432910e+00 4.39266405e-02 -8.82759922e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.046631476 0.021329251 0.000003535 -0.022329061 0.027963626 0.000011194 -0.010906987 -0.055427343 -0.000000934 0.007044282 0.021998728 0.000001060 -0.018285821 -0.015961721 -0.000003393 -0.020915698 0.016221175 0.000010206 -0.016908561 -0.007270796 0.000013233 0.007913327 0.004625524 -0.000015353 0.027610502 -0.011842070 -0.000003892 0.007736740 0.024451945 -0.000004723 -0.004410372 -0.026671507 -0.000008397 0.002725506 0.004956696 -0.000002473 0.001456271 -0.006064559 -0.000001622 0.001417088 0.006266543 0.000002462 0.000965016 -0.006039717 -0.000003576 -0.004406435 0.004189287 -0.000000593 -0.005337270 -0.002725062 0.000003266 0.055427343 0.015250096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -492.470285331420 -492.470331411233 -0.000046079813 -492.470304359716 0.000027051517 -492.470340396057 -0.000036036340 -492.470341451919 -0.000001055862 -492.470341472507 -0.000000020588 -492.470341515504 -0.000000042997 -492.470341521666 -0.000000006163 -492.470341521827 -0.000000000161 -492.470341521828 -0.000000000001 -492.470341521845 -0.000000000017 -492.470341522 11 4.901764532456e+02 -2.237646509013e+03 7.097525216853e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29193312. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 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 -18.759398 -14.163491 -14.054051 -9.971391 -9.963005 -9.959105 -9.950678 -9.940902 -9.939859 -9.937719 -9.935582 -1.039647 -0.891144 -0.813488 -0.774738 -0.727943 -0.708645 -0.634493 -0.606888 -0.582026 -0.520767 -0.494073 -0.477115 -0.442716 -0.439458 -0.431419 -0.414249 -0.408332 -0.384211 -0.366517 -0.351532 -0.331700 -0.316742 -0.282564 -0.254233 -0.252467 -0.212294 -0.198524 -0.109663 -0.095607 -0.044672 -0.005195 0.055104 0.082655 0.091373 0.096877 0.108759 0.109405 0.117154 0.132878 0.152425 0.173771 0.188785 0.197831 0.203405 0.223104 0.229832 0.235013 0.263993 0.271183 0.281676 0.305740 0.321876 0.333418 0.340918 0.341606 0.355301 0.360441 0.370870 0.374564 0.384924 0.388870 0.408340 0.413097 0.418319 0.438586 0.460597 0.502174 0.504663 0.514863 0.520305 0.553368 0.561550 0.598350 0.619960 0.644082 0.644315 0.653614 0.696157 0.708840 0.713662 0.749528 0.829724 0.871701 0.883295 0.896232 0.911955 0.938144 0.962417 0.984616 1.003347 1.085871 1.140558 1.160589 1.166205 1.224077 1.256161 1.380780 1.435343 1.450003 1.675972 22.238865 22.468153 22.538431 22.579328 22.590372 22.661474 22.666300 22.743055 31.352621 31.473632 41.527959 29.118458 22.047513 22.046482 15.953247 15.953149 15.953538 15.953084 15.954794 15.956039 15.954796 15.956052 2.338714 2.127562 1.597594 1.975085 1.742584 1.763402 1.717651 1.750726 1.461120 1.302323 1.686657 1.370899 1.283760 1.438024 1.513904 1.890179 1.317889 1.687787 1.100796 1.511387 1.420196 1.302459 1.209069 2.017044 1.345480 2.430063 1.938719 1.591886 2.031927 1.471487 1.830337 2.691415 1.197354 1.762929 1.721074 1.310123 1.305851 1.511549 1.259426 2.342271 1.602682 1.473757 1.077025 1.474332 1.134964 1.516931 1.275356 1.499146 1.429684 1.343460 2.176777 1.614618 1.946769 1.873311 1.381571 2.231555 1.530294 1.931065 1.981728 1.436238 2.548780 2.162297 2.161856 1.529093 2.378545 2.049817 1.534433 2.031843 2.063118 2.880173 2.204833 2.461867 2.804349 2.367449 2.360689 1.968815 2.236910 2.499162 2.416052 2.540398 2.216841 2.240111 2.810841 2.721396 2.823197 2.681580 2.890737 2.754531 2.953950 2.954727 2.732178 2.633301 2.968544 3.089440 2.860824 2.754282 3.685030 2.867705 3.606974 5.103526 57.411841 57.407964 57.399449 57.406121 57.407038 57.396794 57.397486 57.379967 80.072986 80.064267 105.846066 4.901764532456D+02 PT422.700S 2017-06-16T12:49:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C H H H H H H -0.257242 -0.019948 0.060660 0.369127 0.314102 -0.386909 -0.370747 -0.344853 -0.442659 -0.222016 -0.235527 0.245999 0.245156 0.289485 0.266897 0.244567 0.243908 0.00000 -9.95911 -9.95068 -9.94090 -9.93986 -9.93772 -9.93558 -1.03965 -0.89114 -0.81349 -0.77474 -0.72794 -0.70864 -0.63449 -0.60689 -0.58203 -0.52077 -0.49407 -0.47712 -0.44272 -0.43946 -0.43142 -0.41425 -0.40833 -0.38421 -0.36652 -0.35153 -0.33170 -0.31674 -0.28256 -0.25423 -0.25247 -0.21229 -0.19852 -0.10966 -0.09561 -0.04467 -0.00519 0.05510 0.08265 0.09137 0.09688 0.10876 0.10940 0.11715 0.13288 0.15243 0.17377 0.18878 0.19783 0.20341 0.22310 0.22983 0.23501 0.26399 0.27118 0.28168 0.30574 0.32188 0.33342 0.34092 0.34161 0.35530 0.36044 0.37087 0.37456 0.38492 0.38887 0.40834 0.41310 0.41832 0.43859 0.46060 0.50217 0.50466 0.51486 0.52031 0.55337 0.56155 0.59835 0.61996 0.64408 0.64431 0.65361 0.69616 0.70884 0.71366 0.74953 0.82972 0.87170 0.88330 0.89623 0.91195 0.93814 0.96242 0.98462 1.00335 1.08587 1.14056 1.16059 1.16620 1.22408 1.25616 1.38078 1.43534 1.45000 1.67597 22.23886 22.46815 22.53843 22.57933 22.59037 22.66147 22.66630 22.74306 31.35262 31.47363 41.52796 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 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 -18.75940 -14.16349 -14.05405 -9.97139 -9.96300 -9.95911 -9.95068 -9.94090 -9.93986 -9.93772 -9.93558 -1.03965 -0.89114 -0.81349 -0.77474 -0.72794 -0.70864 -0.63449 -0.60689 -0.58203 -0.52077 -0.49407 -0.47712 -0.44272 -0.43946 -0.43142 -0.41425 -0.40833 -0.38421 -0.36652 -0.35153 -0.33170 -0.31674 -0.28256 -0.25423 -0.25247 -0.21229 -0.19852 -0.10966 -0.09561 -0.04467 -0.00519 0.05510 0.08265 0.09137 0.09688 0.10876 0.10940 0.11715 0.13288 0.15243 0.17377 0.18878 0.19783 0.20341 0.22310 0.22983 0.23501 0.26399 0.27118 0.28168 0.30574 0.32188 0.33342 0.34092 0.34161 0.35530 0.36044 0.37087 0.37456 0.38492 0.38887 0.40834 0.41310 0.41832 0.43859 0.46060 0.50217 0.50466 0.51486 0.52031 0.55337 0.56155 0.59835 0.61996 0.64408 0.64431 0.65361 0.69616 0.70884 0.71366 0.74953 0.82972 0.87170 0.88330 0.89623 0.91195 0.93814 0.96242 0.98462 1.00335 1.08587 1.14056 1.16059 1.16620 1.22408 1.25616 1.38078 1.43534 1.45000 1.67597 22.23886 22.46815 22.53843 22.57933 22.59037 22.66147 22.66630 22.74306 31.35262 31.47363 41.52796 0.58056 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13275 0.85890 0.98440 0.95439 0.89015 1.28960 1.10767 0.22218 0.42074 0.40429 1.15953 0.83072 0.87683 0.64691 0.98070 0.95774 1.01844 0.09225 0.11835 0.34912 1.16017 0.82981 0.92226 0.81798 1.09258 0.83253 0.87099 0.14942 0.00214 0.27681 1.17435 0.81387 0.75737 0.43392 0.92472 0.92171 0.76516 -0.09646 -0.27170 0.21209 1.17430 0.81392 0.75340 0.42735 0.92178 0.90726 0.79776 -0.08710 -0.22965 0.22313 1.17437 0.81406 0.75235 0.55560 0.91072 0.93927 0.76543 0.05732 0.16788 0.24399 1.17440 0.81404 0.75508 0.55246 0.91329 0.94738 0.74705 0.04528 0.17532 0.23615 1.17426 0.81414 0.75413 0.51181 0.86288 0.91827 0.83976 0.06951 0.15869 0.21633 1.17442 0.81399 0.77077 0.54928 0.87850 0.97053 0.73939 0.13394 0.16407 0.22032 1.17444 0.81415 0.75972 0.52735 0.93990 0.92127 0.73400 0.08049 0.02591 0.23468 1.17441 0.81418 0.75588 0.52754 0.94262 0.90782 0.75475 0.12495 -0.01181 0.24268 0.51341 0.24310 0.51343 0.24427 0.50691 0.20776 0.51063 0.22764 0.51460 0.24808 0.51444 0.24686 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C H H H H H H -0.265075 -0.030607 0.045314 0.364960 0.297861 -0.380978 -0.360433 -0.319768 -0.415208 -0.211904 -0.233025 0.243489 0.242294 0.285329 0.261734 0.237318 0.238700 0.00000 -2.57374596e+00 4.83135869e-02 5.05463524e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5418 0.1228 0.0000 6.5430 -75.9213 -53.2214 -66.1066 0.4366 -0.0003 -0.0003 -10.8382 11.8617 -1.0235 0.4366 -0.0003 -0.0003 -100.3638 -0.9943 0.0005 -10.7507 -0.7579 0.0011 9.8860 -0.4962 0.0008 0.0005 -1701.4195 -458.6462 -69.0953 -24.3762 0.0097 4.4100 0.0044 0.0115 0.0088 -348.2513 -289.3965 -111.5819 0.0030 0.0030 0.5078 0 -492.4703415 5.105E-9 6.93E-4 -8.0579133,8.818879,-0.7609656,0.3246332,-0.0002066,-0.0002596 C01 [X(C8H6N2O1)] -2.573746 0.0483136 0.0000051 @ -0.002178016 -0.000783765 -0.000010649 0.002933460 0.001678530 0.000028878 -0.000535518 -0.000591730 -0.000009140 -0.001216317 -0.000468831 -0.000002807 0.000254943 0.000738661 0.000000108 0.001295278 0.000046593 0.000000263 0.000627157 -0.000475963 0.000000380 0.000346259 0.000109276 -0.000005952 -0.000148757 -0.000479976 -0.000002490 -0.000775776 -0.000694684 0.000000441 -0.000252573 0.000852649 0.000000315 -0.000242468 0.000010744 -0.000000443 -0.000222876 0.000057846 -0.000000077 -0.000133470 0.000007229 -0.000000433 0.000048334 0.000069037 0.000001850 0.000136072 0.000103957 -0.000000042 0.000064268 -0.000179572 -0.000000202 140.09839999999997 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s2;;s4;s4;s5;s2s4;s3s5;s6;s7s10;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000087735 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H6N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s2;;s4;s4;s5;s2s4;s3s5;s6;s7s10;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14418.inp" -scrdir="/scratch/" chk=000087735-Freq.chk nprocshared=4 mem=3GB #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 000087735 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002937 0.000690 0.004450 0.001544 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.677541e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 545.2472071633 122 288 122 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s2;;s4;s4;s5;s2s4;s3s5;s6;s7s10;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.305963 0.000000 2.329933 1.438327 0.000000 3.643583 2.440181 2.877602 0.000000 4.129226 2.824140 2.479403 1.444729 0.000000 4.853329 3.764567 4.311889 1.434648 2.480073 0.000000 5.555484 4.250496 3.777813 2.488983 1.426355 2.856370 0.000000 2.347312 1.376412 2.459456 1.418869 2.456886 2.506460 3.766853 0.000000 3.524082 2.356518 1.342391 2.444720 1.434897 3.762000 2.521610 2.748452 0.000000 6.077095 4.889428 5.131636 2.449551 2.827680 1.397045 2.453411 3.766031 4.260506 0.000000 6.379911 5.093936 4.924833 2.850662 2.445562 2.465081 1.398963 4.268443 3.783010 1.433136 0.000000 5.008727 4.124592 4.958168 2.191449 3.472781 1.095474 3.951844 2.753608 4.634038 2.172402 3.461805 0.000000 6.157516 4.881474 4.108601 3.477561 2.183049 3.952601 1.096257 4.638112 2.766843 3.454647 2.174987 5.048074 0.000000 2.526400 2.081770 3.406168 2.219775 3.476753 2.821238 4.697220 1.091086 3.834638 4.206268 4.984035 2.623478 5.635890 0.000000 4.368365 3.327602 2.041570 3.454903 2.203622 4.672502 2.789581 3.844535 1.097471 4.943028 4.177903 5.617248 2.583858 4.928552 0.000000 7.005270 5.871499 6.204882 3.444473 3.923107 2.161559 3.436620 4.662175 5.356061 1.095562 2.186357 2.502213 4.349840 4.929621 6.023463 0.000000 7.457733 6.164839 5.901751 3.945074 3.443178 3.445966 2.170099 5.363042 4.685214 2.189704 1.094620 4.353048 2.516124 6.063182 4.905420 2.503783 0.000000 C8H6N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:11,10,7,6,9,8,5,4,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.2,11.1/rA:17O1NN2C3C3C3C3C3C3C3C3HHHHHH/rB:s1;s2;;s4;s4;s5;s2s4;s3s5;s6;s7s10;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 2.8711156 0.8277914 0.6425370 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= 3081 NPrTT= 16180 LenC2= 2948 LenP2D= 10895. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 6.85D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 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= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -492.241474449204 -492.250330147204 -0.008855697999 -492.164345381164 0.085984766040 -489.493064846547 2.671280534617 -489.493110871422 -0.000046024875 -489.845342576673 -0.352231705251 -487.186715708910 2.658626867763 -477.869442604543 9.317273104368 -491.679876974429 -13.810434369886 -491.436727847658 0.243149126771 -492.425692333051 -0.988964485393 -492.403452981108 0.022239351943 -492.436972993983 -0.033520012875 -492.469579426415 -0.032606432432 -492.470217601382 -0.000638174967 -492.470326762533 -0.000109161150 -492.470338004147 -0.000011241614 -492.470339451105 -0.000001446959 -492.470339951480 -0.000000500374 -492.470340014874 -0.000000063394 -492.470340016869 -0.000000001995 -492.470340017239 -0.000000000371 -492.470340017282 -0.000000000042 -492.470340017286 -0.000000000004 -492.470340017 24 4.901764197774e+02 -2.237646428657e+03 7.097524616993e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29193512. IVT= 64900 IEndB= 64900 NGot= 402653184 MDV= 374437029 LenX= 374437029 LenY= 374421704 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29186083. 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= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.91D-15 1.85D-09 XBig12= 1.07D+03 2.41D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.91D-15 1.85D-09 XBig12= 7.38D+02 7.15D+00. 51 vectors produced by pass 2 Test12= 5.91D-15 1.85D-09 XBig12= 3.79D+00 2.92D-01. 51 vectors produced by pass 3 Test12= 5.91D-15 1.85D-09 XBig12= 5.13D-03 1.41D-02. 43 vectors produced by pass 4 Test12= 5.91D-15 1.85D-09 XBig12= 7.10D-07 1.23D-04. 10 vectors produced by pass 5 Test12= 5.91D-15 1.85D-09 XBig12= 5.55D-11 9.29D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.85D-09 XBig12= 2.93D-15 5.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 259 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.990 2.611 108.417 0.002 0.002 39.489 548.773 11.374 246.132 0.005 0.006 57.612 (Enter /mnt/data/applications/G09/g09/l716.exe) PT472.900S 2017-06-16T12:51:27.000+02:00 -18.75940 -14.16349 -14.05405 -9.97139 -9.96301 -9.95911 -9.95068 -9.94090 -9.93986 -9.93772 -9.93558 -1.03965 -0.89114 -0.81349 -0.77474 -0.72794 -0.70865 -0.63449 -0.60689 -0.58203 -0.52077 -0.49407 -0.47712 -0.44272 -0.43946 -0.43142 -0.41425 -0.40833 -0.38421 -0.36652 -0.35153 -0.33170 -0.31674 -0.28257 -0.25423 -0.25247 -0.21229 -0.19852 -0.10966 -0.09561 -0.04467 -0.00520 0.05510 0.08265 0.09137 0.09687 0.10876 0.10940 0.11715 0.13288 0.15242 0.17376 0.18878 0.19783 0.20341 0.22311 0.22983 0.23499 0.26398 0.27119 0.28165 0.30574 0.32184 0.33342 0.34091 0.34161 0.35530 0.36043 0.37086 0.37457 0.38491 0.38887 0.40833 0.41310 0.41832 0.43859 0.46059 0.50218 0.50467 0.51486 0.52031 0.55337 0.56155 0.59835 0.61996 0.64408 0.64432 0.65362 0.69617 0.70884 0.71366 0.74954 0.82972 0.87170 0.88329 0.89623 0.91195 0.93813 0.96240 0.98462 1.00335 1.08585 1.14056 1.16059 1.16621 1.22407 1.25615 1.38077 1.43535 1.44999 1.67598 22.23886 22.46815 22.53843 22.57933 22.59037 22.66147 22.66630 22.74305 31.35262 31.47363 41.52796 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O N N C C C C C C C C H H H H H H -0.265070 -0.030602 0.045322 0.364965 0.297881 -0.380980 -0.360422 -0.319797 -0.415230 -0.211901 -0.233035 0.243490 0.242292 0.285332 0.261737 0.237317 0.238703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.265070 -0.030602 0.045322 0.364965 0.297881 -0.137490 -0.118130 -0.034465 -0.153494 0.025416 0.005668 0.00000 2.57244935e+00 -9.48264102e-02 5.27355933e-06 1.80990239e+02 2.61107998e+00 1.08416545e+02 1.62735536e-03 2.10493390e-03 3.94889892e+01 -13.8952 -10.9838 -0.0001 0.0005 0.0007 9.6086 103.3565 176.6263 269.2971 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 103.3470 176.6250 269.2952 295.2690 405.2193 430.3170 459.5615 484.7906 532.2405 543.3480 620.7832 660.1182 710.4117 758.4546 759.1245 767.5884 817.1591 832.5046 874.3460 913.6859 915.5139 968.1811 997.1725 1017.1823 1115.8762 1146.8455 1179.6354 1216.4128 1257.0926 1261.4432 1303.8350 1338.9343 1414.2438 1425.3651 1443.3148 1479.6783 1550.8384 1563.6527 1627.9003 3124.9398 3131.9016 3137.3664 3153.7808 3170.9288 3193.5599 6.6091 5.0667 4.5360 5.5304 3.5775 8.3665 2.5021 8.2319 3.5555 7.5230 6.9855 4.5900 7.1514 6.4983 1.5542 2.3589 4.5689 1.4018 1.4811 5.4939 1.4526 1.3953 1.3445 2.3723 2.7374 2.0761 1.1397 1.5641 1.5590 2.4134 1.7269 3.3624 3.1643 2.7373 5.6618 3.1471 5.7578 6.1361 6.5509 1.0916 1.0865 1.0890 1.0955 1.1004 1.0931 0.0416 0.0931 0.1938 0.2841 0.3461 0.9128 0.3113 1.1399 0.5934 1.3086 1.5861 1.1784 2.1265 2.2025 0.5277 0.8189 1.7975 0.5724 0.6671 2.7022 0.7173 0.7706 0.7877 1.4462 2.0083 1.6088 0.9344 1.3636 1.4516 2.2627 1.7297 3.5515 3.7289 3.2766 6.9491 4.0597 8.1591 8.8395 10.2284 6.2805 6.2791 6.3156 6.4200 6.5186 6.5687 1.2287 0.1086 1.7959 0.6499 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