Gaussian 09 GINC-KIMIK2031 CBGUSER 000232486 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 128.08769999999998 0 1 AuxInfo=1/0/N:7,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s2s5;s2s6;s3s5;s6;s7;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19264.inp" -scrdir="/scratch/" chk=000232486.chk nprocshared=4 mem=7GB #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 000232486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 10 3 18 8 9 10 5 6 7 8 10 9 11 12 13 14 15 16 17 1.391 1.015 1.3542 1.3598 1.3049 1.4142 1.4038 1.4918 1.4154 1.4699 1.4008 1.0875 1.1009 1.0995 1.1009 1.1008 1.0965 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 8 1 5 5 6 4 4 8 4 4 9 4 4 4 12 12 13 2 2 5 2 2 6 3 3 5 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 18 9 10 6 7 7 8 10 10 9 11 11 12 13 14 13 14 14 5 15 15 6 16 16 5 17 17 102.8183 117.9361 111.7277 118.4342 122.0317 119.5341 118.1088 121.1995 120.6916 119.5783 120.4425 119.9792 111.5815 112.7004 111.5787 106.5459 107.5492 106.5462 123.3165 115.9393 120.7442 122.626 116.0179 121.3561 119.9112 123.3381 116.7507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 9 9 8 8 1 1 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 11 11 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 3 8 8 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 10 5 15 6 16 5 17 8 10 8 10 9 11 9 11 12 13 14 12 13 14 2 15 2 15 3 17 3 17 2 16 2 16 -179.9856 0.002 179.9983 -0.0008 179.9995 179.9697 0.0114 0.0009 -179.9987 179.9983 -0.0013 0.0002 179.9994 -179.9974 0.0019 60.1479 179.9785 -60.1925 -119.8547 -0.0241 119.8049 -0.002 -179.9981 179.9976 0.0015 179.9817 -0.0574 -0.0179 179.943 -0.0002 179.9995 -179.9994 0.0003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 88 108 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2926 NPrTT= 15112 LenC2= 2795 LenP2D= 10198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.23D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 88 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00875 0.01164 0.01414 0.01512 0.01673 0.01763 0.01920 0.02016 0.02046 0.02058 0.02125 0.02195 0.02950 0.07182 0.07297 0.14079 0.15975 0.16000 0.16000 0.16000 0.16000 0.16264 0.17006 0.21309 0.22425 0.23019 0.23733 0.24726 0.25010 0.25046 0.33416 0.33532 0.33588 0.33590 0.33731 0.33905 0.34071 0.35080 0.36238 0.40503 0.42319 0.44233 0.44843 0.46122 0.47269 0.51451 0.53198 0.69334 RFO step: Lambda=-1.52076734D-05 EMin= 8.74555469D-03 1 2 3 0.00116181 0.00000200 0.00000000 0.00000124 0.00000023 0.00000023 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 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 2.75370 1.87136 2.57063 2.58876 2.49216 2.70744 2.67715 2.86943 2.69741 2.77708 2.66729 2.07066 2.09097 2.08402 2.09098 2.06879 2.07066 2.08013 1.79775 2.03631 1.91220 2.04346 2.13769 2.10204 2.06554 2.10309 2.11455 2.09905 2.09444 2.08969 1.94935 1.92885 1.94933 1.88082 1.87150 1.88083 2.17024 2.03279 2.08016 2.15177 2.02283 2.10859 2.10871 2.09087 2.08361 3.14148 0.00003 -3.14155 0.00002 -3.14158 -3.14158 -0.00002 0.00004 -3.14159 -3.14158 -0.00002 0.00001 3.14159 -3.14156 0.00002 1.04775 3.14144 -1.04807 -2.09386 -0.00018 2.09350 -0.00005 3.14152 3.14157 -0.00004 3.14119 -0.00037 -0.00043 3.14120 -0.00004 3.14156 3.14156 -0.00002 0.00118 0.00135 -0.00040 -0.00055 -0.00049 -0.00052 -0.00030 -0.00041 -0.00022 0.00017 -0.00027 -0.00031 -0.00022 -0.00027 -0.00022 0.00013 0.00005 0.00000 -0.00036 0.00022 -0.00032 0.00013 -0.00006 -0.00007 -0.00012 0.00023 -0.00010 -0.00001 0.00009 -0.00008 0.00002 0.00040 0.00002 -0.00024 0.00000 -0.00024 -0.00005 -0.00023 0.00028 -0.00016 -0.00007 0.00023 0.00004 0.00019 -0.00022 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 0.00000 -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 0.00242 0.00097 -0.00020 -0.00001 0.00048 -0.00040 -0.00057 -0.00072 -0.00049 -0.00051 -0.00058 -0.00020 -0.00029 -0.00017 -0.00029 0.00030 0.00000 -0.00020 0.00007 0.00005 0.00110 0.00022 -0.00006 -0.00016 0.00004 -0.00003 0.00000 -0.00012 0.00025 -0.00013 -0.00055 0.00004 -0.00054 0.00037 0.00038 0.00037 -0.00019 0.00006 0.00014 0.00001 0.00005 -0.00006 0.00043 -0.00059 0.00017 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00004 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 0.00001 0.00015 -0.00012 0.00001 0.00015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00280 0.00229 -0.00062 -0.00099 -0.00091 -0.00073 -0.00014 -0.00044 -0.00004 0.00081 -0.00010 -0.00073 -0.00047 -0.00073 -0.00047 0.00014 0.00016 0.00010 -0.00294 0.00069 -0.00301 0.00026 -0.00017 -0.00010 -0.00048 0.00089 -0.00041 0.00020 0.00039 -0.00059 0.00050 0.00236 0.00051 -0.00170 -0.00018 -0.00170 0.00004 -0.00158 0.00155 -0.00070 -0.00068 0.00139 0.00005 0.00106 -0.00111 0.00017 0.00000 -0.00003 -0.00001 -0.00001 -0.00016 -0.00005 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00029 0.00006 -0.00017 0.00029 0.00006 -0.00017 0.00000 0.00003 -0.00002 0.00001 0.00013 0.00002 0.00016 0.00004 0.00001 0.00001 0.00000 0.00001 0.00522 0.00326 -0.00081 -0.00099 -0.00043 -0.00114 -0.00071 -0.00116 -0.00054 0.00029 -0.00068 -0.00093 -0.00076 -0.00091 -0.00076 0.00044 0.00016 -0.00010 -0.00286 0.00073 -0.00191 0.00048 -0.00023 -0.00026 -0.00045 0.00086 -0.00041 0.00008 0.00065 -0.00072 -0.00005 0.00240 -0.00004 -0.00133 0.00019 -0.00133 -0.00016 -0.00153 0.00168 -0.00069 -0.00063 0.00132 0.00047 0.00046 -0.00094 0.00014 0.00000 -0.00003 -0.00001 -0.00001 -0.00012 -0.00003 0.00000 0.00002 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00016 0.00007 -0.00002 0.00017 0.00007 -0.00002 0.00001 0.00003 -0.00001 0.00001 0.00013 0.00004 0.00015 0.00007 0.00001 0.00001 0.00000 0.00001 2.75892 1.87462 2.56982 2.58777 2.49173 2.70631 2.67644 2.86827 2.69687 2.77737 2.66661 2.06973 2.09021 2.08311 2.09021 2.06924 2.07082 2.08003 1.79489 2.03704 1.91029 2.04395 2.13746 2.10178 2.06510 2.10395 2.11413 2.09913 2.09509 2.08897 1.94931 1.93125 1.94929 1.87948 1.87169 1.87949 2.17008 2.03126 2.08184 2.15107 2.02220 2.10992 2.10918 2.09133 2.08267 -3.14156 0.00002 -3.14158 0.00001 -3.14158 3.14148 -0.00006 0.00003 -3.14157 -3.14158 0.00000 0.00000 -3.14159 -3.14157 0.00002 1.04792 3.14151 -1.04809 -2.09370 -0.00010 2.09348 -0.00005 3.14155 3.14155 -0.00003 3.14132 -0.00032 -0.00028 3.14126 -0.00003 3.14157 3.14157 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001348 0.000274 0.005169 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.810609e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 2 2 3 4 4 4 5 5 6 6 7 7 7 8 9 10 3 18 8 9 10 5 6 7 8 10 9 11 12 13 14 15 16 17 1.4572 0.9903 1.3603 1.3699 1.3188 1.4327 1.4167 1.5184 1.4274 1.4696 1.4115 1.0957 1.1065 1.1028 1.1065 1.0948 1.0957 1.1008 -DE/DX = 0.0012|-DE/DX = 0.0013|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 3 8 1 5 5 6 4 4 8 4 4 9 4 4 4 12 12 13 2 2 5 2 2 6 3 3 5 1 2 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 18 9 10 6 7 7 8 10 10 9 11 11 12 13 14 13 14 14 5 15 15 6 16 16 5 17 17 103.0034 116.672 109.561 117.0817 122.4804 120.4379 118.347 120.4985 121.1546 120.2667 120.0029 119.7304 111.6896 110.5152 111.6883 107.7629 107.2292 107.7634 124.3454 116.4704 119.1842 123.2871 115.8995 120.8134 120.8202 119.7979 119.3819 -DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 18 9 9 8 8 1 1 6 6 7 7 5 5 7 7 5 5 5 6 6 6 4 4 10 10 4 4 8 8 4 4 11 1 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 3 8 8 9 9 10 10 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 10 5 15 6 16 5 17 8 10 8 10 9 11 9 11 12 13 14 12 13 14 2 15 2 15 3 17 3 17 2 16 2 -180.0065 0.0014 -179.9974 0.0012 -179.9991 180.0008 -0.0013 0.0021 -179.9997 -179.9993 -0.001 0.0003 -180.0001 -179.9983 0.0013 60.0319 179.9912 -60.0498 -119.9695 -0.0102 119.9488 -0.0031 179.9957 179.9986 -0.0025 179.9769 -0.021 -0.0249 179.9772 -0.0021 179.9982 179.9983 -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 0 128.08769999999998 AuxInfo=1/0/N:7,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s2s5;s2s6;s3s5;s6;s7;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.583353 0.000000 1.390968 4.198426 0.000000 4.741766 2.827861 3.690516 0.000000 3.619742 2.437766 2.403402 1.414209 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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 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13248 0.85925 0.96282 0.93607 0.92457 1.14026 1.32944 0.20794 0.37597 0.52719 1.15976 0.83034 0.89075 0.73684 0.94956 1.16032 0.81608 -0.10278 0.26590 0.28820 1.16009 0.82989 0.92281 0.79253 0.78290 1.15042 0.86809 -0.02341 0.27994 0.28056 1.17439 0.81395 0.76241 0.34829 0.93227 0.91327 0.74217 -0.12028 -0.15356 0.20841 1.17431 0.81388 0.75380 0.45120 0.90139 0.93071 0.79453 -0.10568 -0.19422 0.22284 1.17436 0.81402 0.75429 0.52460 0.92953 0.93594 0.76915 0.08681 0.10739 0.25016 1.17415 0.81429 0.72244 0.73373 0.94106 0.88315 0.92957 0.26718 0.14969 0.21570 1.17440 0.81402 0.76340 0.55151 0.89691 0.94921 0.74063 0.15491 0.18215 0.20683 1.17442 0.81417 0.76899 0.49094 0.93793 0.90027 0.74820 0.13477 0.14729 0.22053 1.17434 0.81402 0.76411 0.54484 0.90424 0.92417 0.78313 0.06446 0.14723 0.22484 0.51791 0.24368 0.50889 0.25179 0.51197 0.25142 0.50888 0.25173 0.51136 0.21552 0.51620 0.24309 0.50976 0.24568 0.47136 0.14781 0.9749 -2.8535 0.0010 3.0155 -49.0166 -58.2487 -60.8488 9.9995 0.0016 0.0014 7.0214 -2.2107 -4.8108 9.9995 0.0016 0.0014 22.5953 -11.0673 0.0261 15.1669 23.6755 0.0093 2.6678 2.8926 0.0133 0.0009 -1098.3814 -641.5503 -68.3630 140.2191 -0.0284 34.4887 0.0250 -0.0309 0.0236 -319.5087 -264.0852 -116.8651 0.0141 -0.0056 -5.9789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:7,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s2s5;s2s6;s3s5;s6;s7;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.688837 0.000000 1.457195 4.245120 0.000000 4.779125 2.878441 3.722020 0.000000 3.673619 2.465549 2.425853 1.432718 0.000000 6.054874 2.447725 4.856413 1.416685 2.430591 0.000000 4.984459 4.396585 4.312744 1.518436 2.587441 2.547980 0.000000 4.329005 1.360319 2.885086 2.456057 1.427408 2.755431 3.872721 0.000000 6.396001 1.369912 5.029247 2.452542 2.780939 1.411472 3.845336 2.323818 0.000000 2.269246 3.794862 1.318796 2.519808 1.469567 3.789584 2.993998 2.523406 4.249764 0.000000 6.958146 3.423794 5.842472 2.181767 3.434616 1.095744 2.757483 3.850230 2.174143 4.692923 0.000000 4.724691 4.921531 4.241595 2.184461 2.923850 3.286347 1.106495 4.257002 4.499401 2.987853 3.528244 0.000000 6.085107 4.878519 5.396136 2.166926 3.489436 2.629393 1.102816 4.622470 4.038298 4.078434 2.374544 1.784680 0.000000 4.724841 4.921495 4.241634 2.184445 2.923944 3.286213 1.106496 4.257059 4.499283 2.988084 3.528048 1.781558 1.784687 0.000000 3.997036 2.092023 2.562603 3.448378 2.181733 3.850084 4.762690 1.094759 3.305397 2.738197 4.944593 5.035804 5.604202 5.035925 0.000000 7.475775 2.094906 6.091317 3.450305 3.876332 2.185725 4.731738 3.300448 1.095744 5.344686 2.516183 5.410519 4.733507 5.410353 4.178374 0.000000 2.390499 4.685427 2.096114 2.750572 2.226796 4.155312 2.615381 3.508209 4.906171 1.100759 4.881250 2.420063 3.708550 2.420636 3.831113 5.991801 0.000000 0.990283 6.094901 1.937387 5.575103 4.349300 6.775080 5.913338 4.749377 6.956582 3.061764 7.732952 5.670908 7.016137 5.670919 4.199282 8.007828 3.351384 0.000000 2.4243780 0.8701191 0.6429151 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 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= 2926 NPrTT= 15112 LenC2= 2793 LenP2D= 10154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.25D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.487573826353 -455.518812772957 -0.031238946604 -455.578081582269 -0.059268809311 -455.386133522866 0.191948059403 -455.595472880322 -0.209339357456 -455.614429301328 -0.018956421006 -455.614737702888 -0.000308401559 -455.614756248037 -0.000018545149 -455.614759179197 -0.000002931160 -455.614704365964 0.000054813233 -455.614703846120 0.000000519844 -455.614704503744 -0.000000657624 -455.614704509249 -0.000000005505 -455.614704527065 -0.000000017816 -455.614704528058 -0.000000000993 -455.614704528089 -0.000000000030 -455.614704528104 -0.000000000016 -455.614704528 17 4.537945129949e+02 -2.024338967248e+03 6.340615231721e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054885. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.83557254e-01 -1.12265975e+00 4.08001131e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.044854023 0.007870795 0.000012363 -0.001881201 0.011627010 0.000001747 -0.023972633 0.016376612 -0.000022479 -0.003924228 -0.004995043 0.000003051 0.010763483 0.005642311 -0.000023357 -0.004502260 0.001376575 0.000003194 0.003860393 -0.013616765 -0.000002020 -0.000566595 0.009010833 -0.000008353 -0.006070849 0.003461557 -0.000001428 -0.015898733 -0.011106245 0.000050110 -0.003176929 -0.003738048 0.000000833 0.003191187 -0.001432287 0.002296772 -0.003407035 0.001061738 0.000000800 0.003192163 -0.001431622 -0.002296613 -0.001421295 -0.004454476 0.000004052 0.000255191 -0.000193945 -0.000000673 0.005829131 0.002505068 -0.000017918 -0.007123814 -0.017964067 -0.000000081 0.044854023 0.009108339 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -455.619602572644 -455.619627399677 -0.000024827033 -455.619602755870 0.000024643807 -455.619645851529 -0.000043095659 -455.619646747086 -0.000000895557 -455.619593971125 0.000052775961 -455.619593792138 0.000000178988 -455.619594049890 -0.000000257752 -455.619594058092 -0.000000008202 -455.619594067232 -0.000000009140 -455.619594068145 -0.000000000914 -455.619594068152 -0.000000000007 -455.619594068153 -0.000000000001 -455.619594068 13 4.534715473456e+02 -2.014163556733e+03 6.291593092149e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=24054108. IVT= 60346 IEndB= 60346 NGot= 939524096 MDV= 916435460 LenX= 916435460 LenY= 916421563 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= 6786 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 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 -18.812201 -14.063686 -14.001368 -9.949069 -9.944139 -9.940194 -9.938477 -9.935974 -9.920410 -9.911821 -0.994536 -0.868118 -0.810734 -0.755889 -0.699492 -0.656730 -0.602326 -0.558016 -0.525159 -0.489732 -0.454230 -0.438325 -0.421470 -0.397524 -0.392543 -0.377758 -0.366960 -0.365708 -0.351879 -0.345826 -0.322415 -0.275472 -0.251662 -0.243458 -0.212726 -0.202973 -0.095090 -0.060740 -0.012272 0.012659 0.061527 0.077078 0.089564 0.103750 0.125086 0.133515 0.148554 0.150681 0.156742 0.159048 0.178077 0.194189 0.229210 0.244748 0.260098 0.273231 0.274829 0.293104 0.302847 0.311147 0.316702 0.327068 0.344717 0.357594 0.360705 0.385905 0.387464 0.392250 0.411058 0.419212 0.437779 0.465118 0.475409 0.482357 0.507142 0.542244 0.551595 0.582619 0.597060 0.614774 0.632911 0.639379 0.655028 0.661198 0.692214 0.733223 0.788846 0.847184 0.868021 0.886942 0.929361 0.954081 0.981096 0.986639 0.995935 1.053659 1.071016 1.111218 1.155798 1.184389 1.257151 1.320837 1.332919 1.419270 1.474009 1.599409 22.305315 22.506263 22.580230 22.602371 22.621528 22.655236 22.730357 31.462809 31.521586 41.428920 29.118198 22.048078 22.046536 15.952669 15.956162 15.955658 15.954187 15.953899 15.954148 15.955798 2.496706 1.820411 2.129271 1.693259 1.736279 1.514474 1.657344 1.505289 1.697850 1.582776 1.219028 1.569253 1.577354 0.938848 1.520532 1.768278 1.178791 1.383734 1.477780 1.308691 1.440789 1.564739 1.268768 2.072871 1.819864 1.897464 1.701003 1.614995 1.689738 2.590347 1.751922 1.191374 1.861784 1.172583 1.175631 1.346751 1.468564 1.261615 0.939022 1.061182 1.433849 1.218863 1.280148 1.651007 0.824380 1.411037 1.538397 1.414053 1.382472 2.014642 1.821481 1.816219 1.957200 1.402647 2.266426 1.389617 2.158012 1.866251 1.531200 2.179964 2.586151 2.298472 1.584266 2.112161 2.258525 2.106688 2.447138 2.512792 2.694404 3.284501 2.486845 2.071287 2.465387 2.002843 2.284719 2.240449 2.280910 3.164350 3.004858 2.846836 2.353427 2.932092 2.931304 2.948182 2.560576 2.525998 2.648351 2.831107 2.619204 2.896936 3.030225 2.749906 2.879889 4.045301 3.706926 4.519976 57.412207 57.407672 57.404128 57.404658 57.392377 57.394130 57.385795 80.064218 80.068919 105.852808 4.534715473456D+02 PT293S 2017-12-20T04:14:50.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.395983 0.005029 -0.043824 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6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 1 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S 1.13252 0.85924 0.96563 0.93383 0.91053 1.13278 1.33451 0.22383 0.37748 0.54383 1.15981 0.83029 0.89399 0.75154 0.94545 1.14883 0.81461 -0.09135 0.26126 0.28821 1.16024 0.82977 0.92985 0.82879 0.76427 1.11861 0.86398 0.00910 0.27406 0.28542 1.17445 0.81397 0.76148 0.38391 0.92320 0.90306 0.73246 -0.11249 -0.14789 0.20909 1.17434 0.81391 0.75284 0.46542 0.89450 0.92463 0.79335 -0.10916 -0.20183 0.22750 1.17438 0.81405 0.75383 0.53525 0.92343 0.92980 0.76609 0.08046 0.10286 0.25346 1.17418 0.81431 0.72185 0.73974 0.93827 0.86985 0.92740 0.25848 0.14995 0.21720 1.17441 0.81403 0.76414 0.55234 0.89705 0.94548 0.73789 0.15631 0.18079 0.20893 1.17444 0.81417 0.76979 0.49621 0.93796 0.89314 0.74410 0.13220 0.14425 0.22274 1.17438 0.81401 0.76788 0.54983 0.90378 0.92430 0.77011 0.05209 0.14221 0.22460 0.51420 0.25289 0.50635 0.25398 0.51045 0.25648 0.50635 0.25396 0.51384 0.21089 0.51605 0.24230 0.50942 0.24050 0.48445 0.14186 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.414190 -0.002642 -0.064079 0.358775 0.264507 -0.333614 -0.811239 -0.431356 -0.329011 -0.323179 0.232912 0.239671 0.233064 0.239694 0.275262 0.241655 0.250081 0.373688 0.00000 2.18988567e-01 -1.17518725e+00 -1.75167897e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5566 -2.9870 0.0000 3.0384 -49.8191 -58.5800 -61.0956 9.4438 -0.0017 0.0002 6.6791 -2.0818 -4.5973 9.4438 -0.0017 0.0002 21.1522 -13.5731 0.0184 14.0901 20.6527 -0.0123 2.8550 2.4322 0.0091 -0.0036 -1111.9815 -656.2870 -68.8783 139.5206 -0.0943 37.4476 0.0245 -0.0409 0.0187 -334.5482 -270.5487 -119.0556 -0.0072 -0.0136 -4.5893 0 -455.6195941 5.967E-9 4.546E-4 4.9657477,-1.5477343,-3.4180134,7.0212293,-0.0012944,0.0001651 C01 [X(C7H8N2O1)] 0.2189886 -1.1751873 -0.0000175 @ 0.000348174 -0.001891937 0.000001769 0.000104508 -0.000615788 -0.000000118 -0.001465819 0.000460863 -0.000001660 0.000184010 0.000343178 0.000000716 -0.000593771 -0.000520484 0.000002556 0.000188006 -0.000169735 0.000000127 -0.000223782 0.000539660 -0.000000360 -0.000107106 -0.000308554 0.000000195 0.000195416 0.000042122 -0.000000155 0.000874939 0.000463183 -0.000002417 0.000163607 0.000279065 -0.000000102 -0.000206775 -0.000036652 -0.000148198 0.000400264 -0.000101207 -0.000000560 -0.000206215 -0.000036902 0.000148921 -0.000095437 0.000260781 -0.000000768 -0.000012841 0.000149686 0.000000313 -0.000190223 -0.000057059 -0.000000724 0.000643045 0.001199780 0.000000465 128.08769999999998 AuxInfo=1/0/N:7,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s2s5;s2s6;s3s5;s6;s7;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000232486 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H8N2O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 128.08769999999998 0 1 AuxInfo=1/0/N:7,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s2s5;s2s6;s3s5;s6;s7;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14896.inp" -scrdir="/scratch/" chk=000232486-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 000232486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 14 14 12 12 12 12 12 12 12 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 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 (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| 0.001880 0.000460 0.004035 0.001443 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.181358e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 475.9130948231 116 272 116 36 36 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:7,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s2s5;s2s6;s3s5;s6;s7;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 0.000000 5.688838 0.000000 1.457195 4.245120 0.000000 4.779125 2.878442 3.722020 0.000000 3.673620 2.465550 2.425853 1.432718 0.000000 6.054875 2.447725 4.856413 1.416685 2.430591 0.000000 4.984459 4.396585 4.312744 1.518436 2.587441 2.547980 0.000000 4.329005 1.360320 2.885086 2.456057 1.427407 2.755431 3.872720 0.000000 6.396001 1.369912 5.029247 2.452542 2.780939 1.411471 3.845336 2.323818 0.000000 2.269247 3.794862 1.318796 2.519807 1.469567 3.789584 2.993998 2.523405 4.249764 0.000000 6.958146 3.423794 5.842472 2.181767 3.434616 1.095744 2.757483 3.850229 2.174143 4.692923 0.000000 4.724691 4.921531 4.241595 2.184460 2.923849 3.286347 1.106495 4.257001 4.499401 2.987853 3.528244 0.000000 6.085107 4.878519 5.396136 2.166925 3.489435 2.629393 1.102816 4.622469 4.038298 4.078434 2.374543 1.784680 0.000000 4.724842 4.921495 4.241634 2.184444 2.923944 3.286213 1.106496 4.257059 4.499282 2.988084 3.528048 1.781558 1.784686 0.000000 3.997036 2.092024 2.562602 3.448377 2.181733 3.850084 4.762689 1.094759 3.305397 2.738196 4.944593 5.035804 5.604201 5.035924 0.000000 7.475776 2.094907 6.091317 3.450306 3.876333 2.185725 4.731738 3.300448 1.095744 5.344686 2.516183 5.410519 4.733507 5.410353 4.178374 0.000000 2.390500 4.685427 2.096114 2.750572 2.226796 4.155311 2.615380 3.508208 4.906170 1.100759 4.881249 2.420063 3.708549 2.420636 3.831112 5.991801 0.000000 0.990282 6.094902 1.937387 5.575103 4.349301 6.775081 5.913338 4.749377 6.956583 3.061765 7.732952 5.670908 7.016137 5.670919 4.199282 8.007829 3.351384 0.000000 C7H8N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 128.08769999999998 AuxInfo=1/0/N:7,6,9,8,10,4,5,2,3,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2/rA:18ON2N2C3C3C3CC3C3C3HHHHHHHH/rB:;s1;;s4;s4;s4;s2s5;s2s6;s3s5;s6;s7;s7;s7;s8;s9;s10;s1;/rC:;;;;;;;;;;;;;;;;;; 2.4243782 0.8701190 0.6429150 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= 2926 NPrTT= 15112 LenC2= 2793 LenP2D= 10154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 116 RedAO= T EigKep= 1.25D-03 NBF= 116 NBsUse= 116 1.00D-06 EigRej= -1.00D+00 NBFU= 116 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= 114 114 114 114 114 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -455.498891416355 -455.522292524425 -0.023401108070 -455.581631009064 -0.059338484638 -455.415336497933 0.166294511131 -455.604822442663 -0.189485944730 -455.619046061799 -0.014223619136 -455.619612887285 -0.000566825486 -455.619648941862 -0.000036054577 -455.619650710890 -0.000001769028 -455.619591837570 0.000058873321 -455.619591338554 0.000000499015 -455.619591989244 -0.000000650690 -455.619591976020 0.000000013224 -455.619591994931 -0.000000018911 -455.619591996154 -0.000000001223 -455.619591996186 -0.000000000031 -455.619591996184 0.000000000002 -455.619591996 17 4.534715521932e+02 -2.014163555959e+03 6.291593169468e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=24054300. IVT= 60538 IEndB= 60538 NGot= 402653184 MDV= 379564356 LenX= 379564356 LenY= 379550459 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652884 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=24047896. 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= 6786 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 5.05D-15 1.75D-09 XBig12= 4.93D+02 1.91D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 5.05D-15 1.75D-09 XBig12= 1.23D+02 1.93D+00. 54 vectors produced by pass 2 Test12= 5.05D-15 1.75D-09 XBig12= 7.64D-01 1.21D-01. 54 vectors produced by pass 3 Test12= 5.05D-15 1.75D-09 XBig12= 6.80D-04 4.14D-03. 39 vectors produced by pass 4 Test12= 5.05D-15 1.75D-09 XBig12= 7.27D-08 3.35D-05. 7 vectors produced by pass 5 Test12= 5.05D-15 1.75D-09 XBig12= 2.19D-12 1.90D-07. 2 vectors produced by pass 6 Test12= 5.05D-15 1.75D-09 XBig12= 5.53D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 264 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 97.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.385 3.148 97.688 -0.005 0.006 41.830 332.778 13.172 196.865 -0.009 0.015 62.844 (Enter /mnt/data/applications/G09/g09/l716.exe) PT419.100S 2017-12-20T04:17:30.000+01:00 -18.81220 -14.06368 -14.00137 -9.94906 -9.94414 -9.94020 -9.93848 -9.93597 -9.92041 -9.91182 -0.99453 -0.86812 -0.81073 -0.75589 -0.69949 -0.65673 -0.60232 -0.55802 -0.52516 -0.48973 -0.45423 -0.43832 -0.42147 -0.39752 -0.39254 -0.37776 -0.36696 -0.36571 -0.35188 -0.34583 -0.32242 -0.27547 -0.25166 -0.24346 -0.21272 -0.20297 -0.09509 -0.06074 -0.01227 0.01266 0.06153 0.07708 0.08956 0.10375 0.12509 0.13351 0.14855 0.15068 0.15674 0.15905 0.17807 0.19419 0.22921 0.24476 0.26009 0.27322 0.27482 0.29311 0.30285 0.31115 0.31670 0.32707 0.34471 0.35759 0.36070 0.38592 0.38745 0.39225 0.41106 0.41921 0.43777 0.46512 0.47540 0.48237 0.50715 0.54224 0.55160 0.58262 0.59706 0.61477 0.63291 0.63938 0.65503 0.66119 0.69223 0.73321 0.78885 0.84719 0.86802 0.88694 0.92936 0.95408 0.98109 0.98664 0.99593 1.05366 1.07101 1.11122 1.15579 1.18438 1.25716 1.32083 1.33291 1.41927 1.47400 1.59941 22.30532 22.50626 22.58023 22.60237 22.62153 22.65524 22.73036 31.46281 31.52158 41.42892 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O N N C C C C C C C H H H H H H H H -0.414196 -0.002634 -0.064078 0.358775 0.264569 -0.333620 -0.811294 -0.431398 -0.329013 -0.323167 0.232905 0.239683 0.233074 0.239707 0.275271 0.241654 0.250075 0.373687 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N C C C C C C C -0.040510 -0.002634 -0.064078 0.358775 0.264569 -0.100715 -0.098830 -0.156127 -0.087359 -0.073092 0.00000 -1.81480404e-01 1.18160408e+00 -1.74945056e-05 1.54385234e+02 3.14782303e+00 9.76882719e+01 -5.02166673e-03 5.90094842e-03 4.18301721e+01 -0.0014 -0.0007 -0.0006 5.2428 6.0194 7.3971 51.0813 116.8809 137.6694 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 50.2238 116.8389 137.6617 161.8974 194.7624 296.1505 300.9492 371.1639 423.9358 449.5849 466.1217 524.2284 549.0506 655.3716 744.2020 786.3951 838.7228 847.1053 917.4883 937.5632 949.0016 966.0099 982.1656 1042.7574 1057.7208 1148.0771 1202.4039 1218.4766 1250.9570 1300.2137 1309.7987 1383.1765 1398.5353 1404.7981 1468.0251 1472.6851 1472.7080 1536.9304 1565.5908 1590.1163 2977.7922 3056.0067 3079.6884 3091.6292 3128.6567 3148.3096 3154.2064 3586.5049 2.8410 5.0386 4.9263 1.0566 4.2369 3.2590 3.9027 5.8178 1.1286 2.9244 3.9045 6.0865 4.4533 6.5209 2.7165 4.8643 1.3141 4.8365 9.0208 1.3712 1.5137 1.4666 1.7086 1.5797 1.9178 3.7533 1.5948 1.3494 1.8951 2.3802 2.4924 1.4956 1.2307 2.3975 2.3509 1.0928 1.0771 5.3860 5.8184 6.1388 1.0378 1.0975 1.0893 1.0980 1.0875 1.0921 1.0979 1.0675 0.0042 0.0405 0.0550 0.0163 0.0947 0.1684 0.2083 0.4722 0.1195 0.3483 0.4998 0.9855 0.7910 1.6502 0.8864 1.7724 0.5447 2.0448 4.4740 0.7102 0.8032 0.8064 0.9711 1.0121 1.2642 2.9148 1.3585 1.1804 1.7473 2.3708 2.5193 1.6859 1.4182 2.7877 2.9850 1.3965 1.3764 7.4959 8.4025 9.1452 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