Gaussian 09 GINC-KIMIK2026 CBGUSER 000280292 EM64L-G09RevD.01 25-Mar-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 132.0797 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.1/rA:16O1N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2;s3s9;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9400.inp" -scrdir="/scratch/" chk=000280292.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 000280292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 9 9 10 8 6 9 7 10 7 13 14 8 15 16 7 8 10 11 12 1.2338 1.3592 1.34 1.4009 1.3365 1.3627 1.0083 1.0281 1.3814 1.009 1.008 1.4388 1.4904 1.4296 1.0925 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 7 7 7 13 8 8 15 2 2 7 3 3 4 1 1 5 2 2 10 3 3 9 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 13 14 14 15 16 16 7 8 8 4 6 6 5 6 6 10 11 11 9 12 12 118.5504 117.5131 120.8475 120.0151 119.1374 122.5216 119.8033 117.675 120.9916 118.7523 120.2562 116.7429 119.693 123.5641 119.5518 121.7941 118.6542 121.2685 117.5862 121.1453 121.9835 116.9644 121.0521 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 6 6 10 10 7 7 13 13 14 14 15 15 16 16 2 2 8 8 2 2 7 7 2 2 11 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 9 6 6 9 9 7 7 10 10 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 10 7 8 10 11 4 6 9 12 3 6 3 6 1 6 1 6 3 4 3 4 1 5 1 5 3 12 3 12 0.0104 -179.9878 0.0045 179.9985 -179.9715 0.0182 -0.0037 -179.996 -0.0163 179.9944 -179.9952 0.0155 179.9284 -0.0975 0.0844 -179.9416 -0.0223 179.9667 179.9758 -0.0352 -179.9446 0.082 0.0571 -179.9163 -0.0082 179.9838 179.9981 -0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 77 100 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2532 LenP2D= 9360. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.66D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00895 0.01428 0.01464 0.01654 0.01838 0.01900 0.01938 0.01939 0.01954 0.02075 0.02185 0.02187 0.02300 0.11879 0.15413 0.16000 0.16005 0.16014 0.16296 0.22450 0.23536 0.24165 0.24973 0.25392 0.28144 0.33856 0.34250 0.34343 0.34715 0.39840 0.41488 0.43694 0.45842 0.46273 0.46599 0.48936 0.50540 0.51925 0.55186 0.56709 0.64722 0.79797 RFO step: Lambda=-1.82909080D-06. 1 2 3 0.00200975 0.00000284 0.00000000 0.00000269 0.00000032 0.00000032 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 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 2.42608 2.57689 2.56910 2.61551 2.56129 2.57581 1.92555 1.94785 2.59103 1.93325 1.92322 2.73297 2.83152 2.68540 2.06545 2.07044 2.06619 2.04408 2.06877 2.04740 2.16702 2.05795 2.09045 2.13478 2.11322 2.04972 2.12025 2.05455 2.09675 2.13189 2.15351 2.13242 1.99726 2.10246 2.05442 2.12631 2.14368 2.03109 2.10842 0.00003 -3.14131 0.00003 3.14151 -3.14144 0.00011 -0.00005 3.14153 0.00007 -3.14148 3.14144 -0.00010 -3.14113 -0.00049 0.00037 3.14101 -0.00011 3.14144 3.14122 -0.00042 3.14077 0.00013 -0.00056 -3.14121 -0.00002 3.14158 -3.14150 0.00011 -0.00061 -0.00019 0.00032 -0.00030 0.00021 -0.00006 -0.00008 0.00012 -0.00005 -0.00010 -0.00008 0.00015 -0.00006 -0.00024 0.00000 0.00000 0.00003 0.00006 0.00013 -0.00022 0.00008 -0.00001 0.00007 -0.00006 -0.00003 0.00017 -0.00014 0.00023 0.00002 -0.00024 -0.00011 -0.00008 0.00019 -0.00006 -0.00004 0.00010 -0.00002 -0.00006 0.00008 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00001 0.00002 0.00001 0.00003 0.00004 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00021 -0.00003 -0.00006 0.00004 -0.00004 -0.00001 -0.00004 -0.00002 0.00012 -0.00002 -0.00010 -0.00009 -0.00018 0.00002 0.00002 0.00001 0.00002 0.00004 0.00021 0.00004 -0.00024 0.00044 -0.00013 -0.00031 0.00005 0.00014 -0.00019 0.00007 -0.00007 0.00000 0.00008 -0.00014 0.00005 -0.00003 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00000 -0.00006 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00006 0.00000 -0.00005 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00055 -0.00048 0.00076 -0.00087 0.00050 -0.00008 -0.00018 0.00044 -0.00027 -0.00016 -0.00025 0.00067 -0.00015 -0.00076 -0.00003 -0.00002 0.00020 0.00025 0.00077 -0.00173 0.00097 -0.00049 0.00060 -0.00011 -0.00019 0.00022 -0.00003 0.00094 -0.00005 -0.00089 -0.00054 -0.00013 0.00067 -0.00019 -0.00047 0.00067 -0.00001 -0.00049 0.00051 -0.00004 -0.00064 -0.00025 -0.00002 -0.00104 -0.00031 0.00003 0.00013 0.00047 -0.00028 0.00193 0.00118 -0.00101 0.00210 -0.00158 0.00153 0.00033 0.00109 0.00096 0.00172 0.00412 0.00105 0.00351 0.00044 0.00026 0.00015 0.00002 -0.00009 -0.00076 -0.00051 0.00070 -0.00083 0.00046 -0.00009 -0.00023 0.00042 -0.00015 -0.00018 -0.00035 0.00058 -0.00032 -0.00074 -0.00001 -0.00001 0.00022 0.00029 0.00097 -0.00170 0.00072 -0.00005 0.00046 -0.00041 -0.00015 0.00036 -0.00022 0.00101 -0.00012 -0.00089 -0.00046 -0.00027 0.00072 -0.00023 -0.00044 0.00067 -0.00002 -0.00048 0.00050 -0.00003 -0.00063 -0.00024 -0.00002 -0.00102 -0.00030 0.00003 0.00013 0.00046 -0.00027 0.00190 0.00116 -0.00101 0.00204 -0.00154 0.00151 0.00032 0.00107 0.00094 0.00169 0.00406 0.00104 0.00346 0.00044 0.00026 0.00015 0.00002 -0.00008 2.42532 2.57638 2.56979 2.61468 2.56175 2.57572 1.92533 1.94827 2.59088 1.93307 1.92287 2.73355 2.83120 2.68466 2.06544 2.07043 2.06641 2.04437 2.06974 2.04571 2.16774 2.05790 2.09092 2.13437 2.11307 2.05008 2.12003 2.05555 2.09663 2.13100 2.15305 2.13215 1.99798 2.10223 2.05397 2.12698 2.14366 2.03062 2.10891 0.00000 3.14124 -0.00021 3.14149 3.14073 -0.00019 -0.00002 -3.14153 0.00053 3.14143 -3.13984 0.00106 3.14105 0.00155 -0.00117 -3.14067 0.00021 -3.14068 -3.14102 0.00128 -3.13835 0.00117 0.00289 -3.14077 0.00023 -3.14145 -3.14148 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000615 0.000129 0.009400 0.002010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.871085e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 2 3 3 4 4 4 5 5 5 6 6 9 9 10 8 6 9 7 10 7 13 14 8 15 16 7 8 10 11 12 1.2838 1.3636 1.3595 1.3841 1.3554 1.3631 1.019 1.0308 1.3711 1.023 1.0177 1.4462 1.4984 1.4211 1.093 1.0956 -DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = -0.0002|-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 6 7 7 7 13 8 8 15 2 2 7 3 3 4 1 1 5 2 2 10 3 3 9 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 9 10 13 14 14 15 16 16 7 8 8 4 6 6 5 6 6 10 11 11 9 12 12 118.3838 117.1172 118.5316 117.3076 124.1608 117.9118 119.7742 122.3139 121.0786 117.4403 121.4812 117.7168 120.1349 122.1483 123.3869 122.1784 114.4347 120.462 117.7094 121.8287 122.8237 116.373 120.8033 -DE/DX = 0.0|-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 = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0|-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 9 9 6 6 10 10 7 7 13 13 14 14 15 15 16 16 2 2 8 8 2 2 7 7 2 2 11 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 9 9 9 6 6 9 9 7 7 10 10 7 7 7 7 8 8 8 8 7 7 7 7 8 8 8 8 10 10 10 7 8 10 11 4 6 9 12 3 6 3 6 1 6 1 6 3 4 3 4 1 5 1 5 3 12 3 0.0018 180.0162 0.0019 179.9953 180.0089 0.0063 -0.0028 -180.0036 0.0038 180.0065 -180.0086 -0.0059 180.0267 -0.0283 0.0214 -180.0336 -0.0061 -180.0088 -180.0211 -0.0239 -180.0469 0.0074 -0.0323 -179.9781 -0.0014 -180.0006 -179.9946 -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 0 132.0797 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.1/rA:16O1N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2;s3s9;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 3.581465 0.000000 4.270055 2.833066 0.000000 2.671050 3.695580 2.353248 0.000000 2.260905 2.806658 4.926013 4.325452 0.000000 2.383542 1.359204 2.455504 2.468843 2.470589 0.000000 2.871968 2.435454 1.400911 1.362749 3.782615 1.438778 0.000000 1.233830 2.453066 3.819325 2.947069 1.381355 1.490383 2.540126 0.000000 4.699972 1.339980 2.419527 4.103525 4.146631 2.320323 2.741046 3.680779 0.000000 4.975759 2.414124 1.336496 3.563162 5.041661 2.731772 2.340643 4.222063 1.429618 0.000000 5.640603 2.084478 3.403442 5.195997 4.750088 3.301959 3.833572 4.537113 1.092532 2.202975 0.000000 6.055427 3.405618 2.079441 4.430902 6.111807 3.830116 3.330751 5.320448 2.206885 1.098421 2.561280 0.000000 3.610170 4.503276 2.539558 1.008276 5.333544 3.379200 2.069489 3.955339 4.688551 3.867610 5.763515 4.548642 0.000000 1.934230 4.037925 3.297313 1.028095 3.949930 2.690255 2.077436 2.601895 4.715386 4.408759 5.794154 5.350465 1.755864 0.000000 3.180374 2.490215 5.043499 4.900516 1.008973 2.677770 4.106906 2.103515 3.771350 4.888158 4.169840 5.895828 5.891840 4.693298 0.000000 2.498781 3.814553 5.831274 4.945958 1.007956 3.392303 4.606895 2.075614 5.154507 6.027367 5.738051 7.104847 5.944733 4.392061 1.725892 0.000000 2.3195982 1.2355421 0.8061459 -10.01259 -10.00079 -9.95610 -9.95531 -9.94172 -0.97844 -0.91973 -0.86532 -0.82758 -0.82304 -0.70934 -0.62765 -0.60222 -0.55690 -0.50387 -0.49845 -0.49257 -0.45980 -0.43708 -0.42021 -0.40984 -0.37966 -0.36619 -0.36073 -0.32131 -0.28541 -0.25657 -0.23360 -0.22584 -0.20509 -0.20489 -0.09743 -0.05593 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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 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13239 0.85934 0.96228 0.84708 1.25315 1.12179 1.04980 0.39521 0.27253 0.39630 1.15972 0.83034 0.88679 0.74109 1.02252 1.10485 0.80836 -0.01659 0.19425 0.27862 1.15975 0.83034 0.88884 0.74210 0.96500 1.11050 0.84968 0.01026 0.18870 0.29616 1.15908 0.83128 0.82478 0.74138 1.03095 0.96031 1.16336 0.21638 0.17639 0.50732 1.15909 0.83130 0.82625 0.72330 0.98992 0.98425 1.18029 0.20458 0.18381 0.53841 1.17425 0.81415 0.76143 0.35878 0.90007 0.86797 0.85023 -0.01409 0.09327 0.24785 1.17444 0.81417 0.77803 0.27139 0.87768 0.88963 0.77226 0.03968 0.06942 0.18380 1.17450 0.81404 0.79607 0.19912 0.91536 0.84961 0.74539 0.13172 0.00818 0.15043 1.17434 0.81429 0.76602 0.46804 0.86606 0.95222 0.79618 0.08891 0.16963 0.23613 1.17445 0.81422 0.77719 0.46651 0.96398 0.88064 0.73568 0.13152 0.08590 0.21258 0.51551 0.24195 0.51307 0.24748 0.49374 0.18539 0.46596 0.15111 0.48972 0.16972 0.49396 0.17550 0.3717 1.2437 -0.0353 1.2985 -53.8649 -49.1176 -60.2616 -2.7685 0.0236 -0.2244 0.5498 5.2971 -5.8469 -2.7685 0.0236 -0.2244 1.3238 -20.5482 -5.3434 -10.3300 40.0973 -2.6967 -0.4606 -1.7195 -0.9524 -0.2209 -944.1569 -467.6488 -60.2371 -40.7638 4.1673 -1.7609 2.0856 4.5459 7.7051 -250.8165 -201.8884 -121.6348 2.9856 1.1532 4.6592 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.1/rA:16O1N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2;s3s9;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 3.629637 0.000000 4.322531 2.845154 0.000000 2.703528 3.695909 2.351270 0.000000 2.337839 2.694210 4.865798 4.314998 0.000000 2.437675 1.363632 2.452968 2.459148 2.413454 0.000000 2.940998 2.446862 1.384069 1.363060 3.757068 1.446227 0.000000 1.283826 2.446992 3.830411 2.956601 1.371116 1.498378 2.569046 0.000000 4.771379 1.359507 2.438133 4.119853 4.053293 2.338870 2.756797 3.697587 0.000000 5.033397 2.413814 1.355374 3.573565 4.948692 2.728285 2.337270 4.226638 1.421053 0.000000 5.708956 2.103509 3.426329 5.212830 4.645789 3.320763 3.849780 4.550206 1.092988 2.202785 0.000000 6.109021 3.405949 2.087284 4.435922 6.013774 3.823912 3.318907 5.322254 2.194175 1.095631 2.558568 0.000000 3.655220 4.499753 2.515240 1.018958 5.331735 3.369555 2.054996 3.975388 4.691029 3.861731 5.766850 4.533813 0.000000 1.900275 3.978975 3.276166 1.030758 3.903861 2.623705 2.051710 2.547429 4.684904 4.385312 5.761617 5.328847 1.811149 0.000000 3.231117 2.236045 4.840946 4.784886 1.023030 2.512321 3.956828 2.059074 3.526334 4.640536 3.923408 5.641142 5.772480 4.564159 0.000000 2.589853 3.709625 5.804869 4.984579 1.017723 3.359023 4.619312 2.074030 5.067773 5.955932 5.625761 7.026177 5.999956 4.402439 1.787588 0.000000 2.2785810 1.2467872 0.8058465 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2628 NPrTT= 13758 LenC2= 2531 LenP2D= 9373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.71D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -487.616164927854 -487.663080965950 -0.046916038096 -487.702206142368 -0.039125176418 -487.433989034184 0.268217108184 -487.756311327984 -0.322322293800 -487.778105035243 -0.021793707259 -487.779434474811 -0.001329439568 -487.779487133358 -0.000052658547 -487.779500876206 -0.000013742848 -487.779502964254 -0.000002088047 -487.779533863128 -0.000030898875 -487.779533862718 0.000000000410 -487.779533943035 -0.000000080317 -487.779533980901 -0.000000037865 -487.779533985540 -0.000000004639 -487.779533985754 -0.000000000215 -487.779533985773 -0.000000000019 -487.779533985791 -0.000000000018 -487.779533985789 0.000000000003 -487.779533986 19 4.858732938161e+02 -2.147569894551e+03 6.699687354315e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21035327. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.46223813e-01 4.89292058e-01 -1.38979323e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 -0.031138036 -0.060590329 0.001907209 -0.011897619 0.004095582 -0.000009232 -0.014339735 -0.015307651 0.000526969 -0.009886251 -0.001154230 0.000103909 0.011925614 0.004944147 -0.000180154 -0.003529889 0.000903844 -0.000001659 0.011967199 -0.004157089 0.000032178 0.014246847 0.049579839 -0.001484824 0.017927768 0.002530820 -0.000227171 0.001806495 0.014112205 -0.000394105 0.000816879 0.000804156 -0.000027053 -0.001670315 0.000307306 0.000011090 0.011589258 -0.004307503 0.000003907 0.000669588 0.008030473 -0.000216209 0.010761837 0.005762645 -0.000263272 -0.009249641 -0.005554214 0.000218416 0.060590329 0.013967134 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -487.786364610308 -487.786407382560 -0.000042772251 -487.786384316004 0.000023066555 -487.786412784200 -0.000028468196 -487.786413932092 -0.000001147891 -487.786467148359 -0.000053216268 -487.786467123585 0.000000024774 -487.786467220804 -0.000000097219 -487.786467251946 -0.000000031142 -487.786467258708 -0.000000006761 -487.786467259295 -0.000000000587 -487.786467259343 -0.000000000048 -487.786467259350 -0.000000000007 -487.786467259346 0.000000000004 -487.786467259 14 4.856160146284e+02 -2.144533913821e+03 6.685843891672e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21035301. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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1.04658 1.02125 -0.84383 0.20538 0.56480 -0.50782 -0.18459 0.08331 0.68262 -0.28606 -0.33613 0.74439 0.00567 0.01201 -0.23694 -0.03154 -0.00531 0.05770 -0.01216 -0.01546 -0.02707 0.00496 -0.00482 0.01310 -0.01565 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 1.13249 0.85926 0.96619 0.86994 1.24007 1.08893 1.05450 0.40885 0.28802 0.41104 1.15974 0.83034 0.88485 0.75838 1.01999 1.09440 0.81085 0.01994 0.18830 0.28678 1.15976 0.83033 0.88887 0.74684 0.97420 1.09557 0.85279 0.01460 0.18535 0.29730 1.15909 0.83127 0.82468 0.75060 1.03041 0.95650 1.16071 0.21952 0.17887 0.50486 1.15911 0.83130 0.82648 0.73080 0.99734 0.98243 1.16725 0.20655 0.18516 0.52417 1.17428 0.81415 0.76181 0.36871 0.89978 0.86618 0.84050 -0.01861 0.06992 0.24561 1.17443 0.81416 0.77940 0.26206 0.88316 0.88984 0.77161 0.04036 0.06573 0.18440 1.17455 0.81407 0.79339 0.21822 0.90471 0.84477 0.73632 0.13590 0.00615 0.16289 1.17435 0.81430 0.76600 0.46532 0.85722 0.95326 0.79690 0.09019 0.16430 0.23886 1.17446 0.81423 0.77707 0.46425 0.96465 0.87534 0.73549 0.13486 0.08149 0.21597 0.51435 0.24040 0.51407 0.24569 0.48787 0.18920 0.46226 0.15368 0.47720 0.16635 0.48801 0.17841 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N C C C C C H H H H H H -0.319291 -0.053571 -0.045610 -0.616517 -0.610586 -0.022322 0.134868 0.209030 -0.320706 -0.237812 0.245252 0.240240 0.322929 0.384060 0.356458 0.333580 0.00000 2.61290389e-01 6.56850380e-01 -1.88954808e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6641 1.6695 -0.0480 1.7974 -55.1790 -49.3860 -60.4595 -3.3191 0.0562 -0.2142 -0.1708 5.6222 -5.4513 -3.3191 0.0562 -0.2142 7.9965 -16.7109 -5.4371 -6.3147 42.2119 -2.8388 0.5643 -1.0304 -1.0512 -0.3058 -955.0396 -481.2872 -60.6157 -50.6180 4.7832 -7.9786 2.4328 4.7798 7.9356 -253.2956 -200.3590 -123.4060 3.1265 1.3104 2.2618 0 -487.7864673 3.6E-9 2.043E-4 -0.1270156,4.1799399,-4.0529243,-2.4676377,0.0417725,-0.1592177 C01 [X(C5H6N4O1)] 0.2612904 0.6568504 -0.0188955 @ 0.000309005 0.000528238 0.000037819 -0.000331242 -0.000238108 0.000020867 -0.000400493 -0.000088965 0.000003303 0.000177674 -0.000122206 0.000015137 -0.000118835 -0.000109786 0.000039228 -0.000181553 0.000315937 0.000011694 0.000454755 -0.000256118 0.000015701 -0.000136553 -0.000441465 -0.000078169 0.000533043 -0.000185380 -0.000004322 -0.000053321 0.000445296 -0.000013114 -0.000071030 0.000032235 0.000000866 -0.000002403 -0.000055731 -0.000000599 -0.000057602 0.000048645 -0.000000305 -0.000116751 0.000146760 -0.000040167 -0.000084280 -0.000070559 -0.000007245 0.000079584 0.000051208 -0.000000694 132.0797 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.1/rA:16O1N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2;s3s9;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000280292 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H6N4O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 132.0797 0 1 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.1/rA:16O1N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2;s3s9;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5106.inp" -scrdir="/scratch/" chk=000280292-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 000280292 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 2 2 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 (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| 0.000539 0.000207 0.005935 0.001489 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.097683e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 502.5470360617 112 264 112 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.1/rA:16O1N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2;s3s9;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 0.000000 3.629637 0.000000 4.322531 2.845154 0.000000 2.703528 3.695910 2.351271 0.000000 2.337840 2.694210 4.865798 4.314998 0.000000 2.437676 1.363632 2.452968 2.459147 2.413455 0.000000 2.940998 2.446862 1.384069 1.363060 3.757068 1.446226 0.000000 1.283827 2.446992 3.830411 2.956601 1.371117 1.498378 2.569046 0.000000 4.771379 1.359506 2.438133 4.119852 4.053293 2.338869 2.756797 3.697586 0.000000 5.033397 2.413813 1.355375 3.573566 4.948692 2.728285 2.337270 4.226638 1.421052 0.000000 5.708956 2.103509 3.426329 5.212831 4.645789 3.320763 3.849780 4.550206 1.092988 2.202785 0.000000 6.109021 3.405949 2.087284 4.435922 6.013774 3.823912 3.318907 5.322254 2.194175 1.095631 2.558568 0.000000 3.655220 4.499753 2.515239 1.018958 5.331735 3.369555 2.054995 3.975388 4.691029 3.861731 5.766849 4.533812 0.000000 1.900275 3.978975 3.276166 1.030757 3.903862 2.623706 2.051711 2.547430 4.684903 4.385312 5.761617 5.328847 1.811149 0.000000 3.231118 2.236045 4.840947 4.784886 1.023030 2.512321 3.956828 2.059074 3.526333 4.640536 3.923409 5.641142 5.772480 4.564159 0.000000 2.589853 3.709625 5.804869 4.984578 1.017723 3.359023 4.619311 2.074030 5.067772 5.955932 5.625761 7.026177 5.999955 4.402439 1.787588 0.000000 C5H6N4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.0797 AuxInfo=1/0/N:9,10,6,7,8,4,5,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,8.2,9.2,10.1/rA:16O1N2N2NNC3C3C3C3C3HHHHHH/rB:;;;;s2;s3s4s6;s1s5s6;s2;s3s9;s9;s10;s4;s4;s5;s5;/rC:;;;;;;;;;;;;;;;; 2.2785807 1.2467873 0.8058465 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= 2628 NPrTT= 13758 LenC2= 2531 LenP2D= 9373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 1.71D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 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= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -487.625676511641 -487.665915245416 -0.040238733775 -487.692291007304 -0.026375761888 -487.453760262024 0.238530745280 -487.769851649207 -0.316091387183 -487.784095171348 -0.014243522141 -487.786263279694 -0.002168108346 -487.786380936544 -0.000117656851 -487.786397793110 -0.000016856565 -487.786399977628 -0.000002184518 -487.786475799568 -0.000075821940 -487.786475700653 0.000000098914 -487.786475901098 -0.000000200444 -487.786475919446 -0.000000018348 -487.786475926875 -0.000000007429 -487.786475927368 -0.000000000493 -487.786475927434 -0.000000000066 -487.786475927433 0.000000000001 -487.786475927437 -0.000000000004 -487.786475927 19 4.856159903700e+02 -2.144533862423e+03 6.685843600639e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21035485. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 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= 6328 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21027745. 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= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.36D-15 1.96D-09 XBig12= 3.36D+02 1.43D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.36D-15 1.96D-09 XBig12= 1.01D+02 2.33D+00. 48 vectors produced by pass 2 Test12= 5.36D-15 1.96D-09 XBig12= 4.38D-01 1.08D-01. 48 vectors produced by pass 3 Test12= 5.36D-15 1.96D-09 XBig12= 2.93D-04 2.98D-03. 41 vectors produced by pass 4 Test12= 5.36D-15 1.96D-09 XBig12= 9.19D-08 5.10D-05. 9 vectors produced by pass 5 Test12= 5.36D-15 1.96D-09 XBig12= 6.93D-12 3.47D-07. 2 vectors produced by pass 6 Test12= 5.36D-15 1.96D-09 XBig12= 7.64D-16 5.10D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 244 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 115.604 5.550 105.442 0.003 -0.001 34.791 240.579 26.882 251.953 0.011 -0.015 50.248 (Enter /mnt/data/applications/G09/g09/l716.exe) PT341.100S 2018-03-25T01:16:40.000+01:00 -18.74594 -14.03017 -14.02280 -14.01761 -14.01733 -10.01578 -10.00017 -9.96005 -9.95716 -9.94556 -0.95479 -0.91796 -0.86630 -0.83219 -0.82188 -0.70866 -0.63000 -0.60049 -0.55831 -0.50382 -0.50284 -0.48688 -0.46085 -0.43882 -0.41975 -0.40867 -0.38042 -0.36144 -0.35933 -0.32175 -0.28353 -0.26084 -0.23649 -0.22685 -0.20848 -0.20605 -0.10331 -0.05672 -0.00463 0.07047 0.08120 0.08985 0.10648 0.11879 0.13072 0.13773 0.15449 0.18133 0.19830 0.20417 0.21426 0.24955 0.25778 0.26983 0.29182 0.29232 0.32131 0.32706 0.33266 0.34836 0.35995 0.36394 0.37680 0.41263 0.41717 0.42058 0.44551 0.45521 0.46082 0.47019 0.47914 0.52026 0.52511 0.53081 0.55472 0.58510 0.63591 0.65070 0.68901 0.69718 0.72133 0.75186 0.76989 0.79826 0.81540 0.84646 0.90592 0.92511 0.93988 0.96793 1.01272 1.03365 1.06085 1.09955 1.12103 1.15218 1.25702 1.31716 1.40710 1.42960 1.53815 1.66959 22.28106 22.38832 22.53525 22.59777 22.64012 31.43824 31.46140 31.50705 31.55164 41.54390 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O N N N N C C C C C H H H H H H -0.319295 -0.053586 -0.045611 -0.616510 -0.610578 -0.022297 0.134858 0.209019 -0.320703 -0.237814 0.245247 0.240243 0.322929 0.384061 0.356459 0.333578 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N N N N C C C C C -0.319295 -0.053586 -0.045611 0.090479 0.079459 -0.022297 0.134858 0.209019 -0.075455 0.002429 0.00000 -2.48825040e-01 -6.61944736e-01 5.92335548e-04 1.15603900e+02 5.55018257e+00 1.05441611e+02 3.43843294e-03 -9.63170224e-04 3.47913870e+01 -7.1817 0.0002 0.0008 0.0008 11.9280 12.7821 105.3930 124.6909 238.3926 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 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 105.3881 124.6901 238.3908 239.3983 350.0664 396.2558 432.7024 494.8062 529.9741 566.1376 570.7652 594.1670 603.1807 691.5183 703.1538 707.9060 781.2507 817.2301 842.6786 893.3028 939.9761 985.0943 1055.1595 1070.2928 1137.5356 1221.5447 1283.9542 1330.6486 1384.9115 1425.5881 1450.2050 1496.6604 1509.1258 1554.0268 1596.8405 1623.7679 3135.8262 3169.8416 3360.2228 3487.3545 3625.0019 3667.9484 6.1814 6.6000 4.4946 4.3753 3.4843 6.6157 4.4498 3.7513 1.8645 7.7013 1.4921 1.4875 5.0617 1.0895 5.3828 5.1780 1.2570 4.1300 1.2766 7.2896 1.4490 2.7674 2.1735 2.2132 2.5599 2.0448 6.9726 1.7379 2.5775 2.9218 2.3014 3.4874 4.8979 1.3651 2.6735 3.6902 1.0894 1.0974 1.0568 1.0467 1.0946 1.1024 0.0404 0.0605 0.1505 0.1477 0.2516 0.6120 0.4909 0.5411 0.3085 1.4543 0.2864 0.3094 1.0850 0.3069 1.5680 1.5289 0.4520 1.6251 0.5341 3.4273 0.7543 1.5822 1.4258 1.4937 1.9516 1.7977 6.7724 1.8130 2.9127 3.4985 2.8517 4.6026 6.5722 1.9424 4.0166 5.7326 6.3116 6.4965 7.0301 7.4999 8.4750 8.7384 4.8372 0.5665 15.4122 18.9545 6.6294 0.9648 5.3866 12.5162 16.4013 0.3688 35.0293 288.2562 29.2064 85.1322 3.6146 23.9006 104.3789 78.1096 15.2932 6.1331 0.3086 0.9353 4.1288 2.8653 29.2865 8.9093 141.1806 13.2539 58.7874 47.0824 2.5984 84.6901 5.1571 204.5604 416.6480 256.9908 9.8976 29.1698 150.4349 53.5179 82.3791 75.4779 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 0.32 0.00 0.00 0.20 0.00 0.00 -0.19 0.00 0.00 -0.09 0.00 0.00 -0.40 0.00 0.00 0.08 0.00 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 -0.05 0.00 0.00 0.32 0.00 0.00 -0.16 0.00 0.00 -0.22 0.00 0.00 0.10 0.00 0.00 -0.49 0.00 0.00 -0.43 0.00 0.00 0.30 0.00 0.00 -0.23 0.00 0.00 0.25 0.00 0.00 -0.35 0.00 0.00 0.01 0.00 0.00 -0.14 0.00 0.00 -0.08 0.00 0.00 0.05 0.00 0.00 -0.10 0.00 0.00 0.26 0.00 0.00 -0.20 0.00 0.00 0.58 0.00 0.00 -0.24 0.00 0.00 -0.29 0.00 0.00 -0.14 0.00 0.00 0.17 0.00 0.00 0.09 0.00 0.00 -0.12 0.00 0.00 -0.16 0.00 0.00 0.18 0.00 0.00 0.08 0.00 0.00 -0.32 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 0.23 0.00 0.00 0.12 0.00 0.00 0.56 0.00 0.00 0.24 0.00 0.00 0.38 0.00 0.00 0.22 0.00 0.00 0.02 0.00 0.00 0.37 0.21 -0.09 0.00 0.11 0.11 0.00 -0.05 -0.06 0.00 -0.16 0.13 0.00 -0.24 -0.13 0.00 0.03 0.14 0.00 -0.06 0.07 0.00 0.05 0.02 0.00 0.13 -0.03 0.00 0.04 -0.10 0.00 0.23 -0.08 0.00 0.04 -0.18 0.00 -0.21 0.08 0.00 -0.17 0.25 0.00 -0.51 0.05 0.00 -0.26 -0.42 0.00 -0.08 0.10 0.00 0.07 -0.02 0.00 0.00 -0.01 0.00 0.25 -0.12 0.00 -0.24 0.06 0.00 -0.04 0.02 0.00 -0.01 0.00 0.00 -0.09 0.10 0.00 0.08 -0.06 0.00 0.07 -0.06 0.00 0.09 -0.06 0.00 0.07 -0.11 0.00 0.48 0.05 0.00 0.29 -0.42 0.00 -0.42 0.18 0.00 -0.25 -0.13 0.00 0.40 -0.03 0.00 -0.07 0.06 0.00 -0.23 0.00 0.00 0.10 -0.21 0.00 0.09 0.13 0.00 -0.04 0.04 0.00 -0.20 -0.06 0.00 0.10 0.12 0.00 -0.10 0.03 0.00 -0.20 -0.04 0.00 -0.03 0.00 0.00 -0.20 -0.10 0.00 0.40 0.01 0.00 0.13 -0.51 0.00 0.17 0.08 0.00 0.10 0.21 0.00 0.00 0.00 0.06 0.00 0.00 0.25 0.00 0.00 0.28 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 -0.24 0.00 0.00 -0.04 0.00 0.00 -0.16 0.00 0.00 -0.01 0.00 0.00 -0.23 0.00 0.00 0.10 0.00 0.00 -0.51 0.00 0.00 0.37 0.00 0.00 -0.03 0.00 0.00 0.12 0.00 0.00 0.54 0.10 0.16 0.00 -0.08 -0.09 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