Gaussian 09 GINC-KIMIK2026 CBGUSER 000278164 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.10839999999996 0 1 AuxInfo=1/0/N:11,10,12,8,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CCC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s4s5s6;s1;s8;s3s4;s10;s10;s10;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30309.inp" -scrdir="/scratch/" chk=000278164.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 000278164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 5 5 5 6 6 7 8 10 10 10 11 11 11 12 2 6 10 8 7 12 9 12 9 20 21 7 9 8 11 13 14 15 16 17 18 19 1.3538 1.3961 1.4663 1.3678 1.3755 1.3408 1.3592 1.3906 1.3831 0.9981 1.0089 1.4457 1.436 1.4418 1.475 1.1048 1.1048 1.1113 1.1012 1.1009 1.1034 1.1019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 6 1 7 9 9 9 20 1 1 7 3 3 6 2 2 7 4 4 5 1 1 1 13 13 14 8 8 8 16 16 17 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 10 10 8 12 12 20 21 21 7 9 9 6 8 8 7 11 11 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 19 19 111.5488 120.7141 127.7371 108.3361 115.2261 118.6843 121.9406 119.6503 118.409 105.6897 137.1722 117.1381 122.8126 131.7888 105.3986 109.0268 123.5916 127.3815 117.5558 119.3346 123.1095 110.8955 110.8954 110.1985 110.0005 107.3635 107.3624 111.4572 111.6842 110.8729 107.273 107.5765 107.7756 126.8042 118.4423 114.7535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 6 10 2 2 10 10 2 2 2 6 6 6 1 1 12 12 7 7 12 12 9 9 20 20 21 21 1 1 9 9 1 1 7 7 3 3 6 6 2 2 2 7 7 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 2 2 6 6 6 6 10 10 10 10 10 10 8 8 7 7 12 12 9 9 12 12 9 9 9 9 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 11 8 8 7 9 7 9 13 14 15 13 14 15 7 11 6 8 4 19 5 6 3 19 4 6 4 6 3 8 3 8 4 5 4 5 2 11 2 11 16 17 18 16 17 18 -0.005 -179.991 0.0091 179.9856 179.994 -0.0295 118.7582 -118.7194 0.0187 -61.2254 61.297 -179.9649 -0.0014 179.8786 0.035 179.9784 -0.0097 179.9915 -179.996 0.0146 -0.0152 179.9835 179.9348 -0.0762 0.0407 -179.9703 179.9468 -0.0094 -0.0352 -179.9914 -179.9659 0.0453 0.0087 -179.9801 -179.9438 0.182 0.0068 -179.8674 -64.5393 55.4355 175.65 115.3179 -124.7072 -4.4927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3907 LenP2D= 13928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.52D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00814 0.01050 0.01299 0.01426 0.01592 0.01656 0.01725 0.01830 0.01915 0.01916 0.01934 0.02127 0.02198 0.03861 0.07208 0.07414 0.07595 0.07766 0.12577 0.14795 0.16000 0.16000 0.16000 0.16000 0.16021 0.16169 0.16620 0.17556 0.23198 0.24178 0.25000 0.25000 0.25170 0.25290 0.27015 0.32664 0.33128 0.33167 0.33291 0.33482 0.33564 0.33585 0.33968 0.34971 0.36705 0.37222 0.37998 0.39633 0.44295 0.45513 0.46293 0.47834 0.48563 0.49907 0.50988 0.53731 0.56218 RFO step: Lambda=-1.97240534D-06. 1 2 3 0.00187377 0.00000356 0.00000000 0.00000172 0.00000047 0.00000047 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2.65669 2.62467 2.76063 2.57734 2.60873 2.55916 2.57902 2.60406 2.60888 1.91789 1.92511 2.70888 2.70629 2.72174 2.83633 2.09014 2.09018 2.07861 2.08787 2.08645 2.08266 2.06771 1.93837 2.06862 2.27619 1.85916 1.97837 2.07527 2.14565 2.04193 2.09561 1.85705 2.36989 2.05624 2.15907 2.27664 1.84747 1.92272 2.13493 2.22553 2.04232 2.06707 2.17379 1.94566 1.94615 1.86651 1.91570 1.89383 1.89396 1.94359 1.94388 1.90574 1.87773 1.89196 1.89971 2.23035 2.04136 2.01147 -0.00290 3.13693 0.00056 3.14105 -3.13900 0.00149 2.06897 -2.06635 0.00153 -1.07478 1.07309 3.14096 0.00407 3.14158 0.00122 3.13785 -0.00057 -3.14013 3.14146 0.00019 -0.00012 3.13947 -3.14099 0.00025 0.00034 3.14158 3.13953 0.00186 -0.00119 -3.13886 -3.13998 0.00197 0.00041 -3.14083 -3.14106 0.00488 -0.00376 -3.14100 -1.13412 0.96196 3.06042 2.00264 -2.18447 -0.08600 -0.00021 0.00002 -0.00010 -0.00006 -0.00024 -0.00018 -0.00009 0.00008 0.00003 0.00012 0.00002 0.00008 0.00003 0.00008 -0.00015 0.00002 -0.00001 -0.00002 0.00008 0.00004 0.00002 -0.00004 0.00006 0.00002 -0.00007 0.00001 0.00012 -0.00002 -0.00005 0.00011 -0.00007 -0.00001 0.00010 -0.00009 0.00001 0.00011 -0.00012 0.00006 0.00003 -0.00009 0.00010 0.00004 -0.00014 0.00007 -0.00005 0.00002 0.00001 -0.00004 -0.00002 0.00013 0.00002 0.00001 -0.00006 -0.00007 -0.00003 -0.00006 0.00005 0.00001 0.00017 0.00014 -0.00005 -0.00005 -0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00002 0.00000 -0.00003 -0.00023 -0.00017 -0.00004 0.00009 0.00006 -0.00006 0.00002 0.00001 -0.00004 0.00008 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00009 0.00001 -0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00009 0.00002 0.00020 0.00014 -0.00006 -0.00004 -0.00006 0.00001 0.00003 0.00002 -0.00060 0.00041 0.00010 0.00009 0.00028 -0.00002 -0.00013 0.00002 -0.00005 0.00022 0.00020 -0.00048 0.00011 -0.00020 0.00034 -0.00006 -0.00009 -0.00002 0.00004 0.00003 0.00005 -0.00008 0.00043 -0.00002 -0.00041 -0.00027 -0.00019 -0.00017 0.00014 -0.00045 0.00031 -0.00048 0.00029 0.00019 -0.00004 -0.00027 0.00032 0.00000 -0.00022 0.00022 -0.00034 -0.00003 0.00037 -0.00012 -0.00038 -0.00020 0.00012 0.00032 0.00030 0.00006 -0.00023 -0.00042 0.00007 0.00026 0.00028 0.00024 0.00012 -0.00036 0.00284 0.00226 -0.00074 -0.00091 -0.00007 -0.00023 0.00050 0.00029 0.00031 -0.00021 -0.00042 -0.00040 -0.00380 -0.00240 -0.00057 0.00155 0.00068 -0.00067 0.00027 0.00006 -0.00044 0.00089 -0.00024 -0.00001 -0.00008 0.00015 0.00014 -0.00154 0.00027 -0.00141 0.00019 -0.00004 0.00001 -0.00022 0.00155 0.00006 0.00338 0.00189 -0.00002 -0.00004 -0.00011 0.00164 0.00162 0.00155 0.00016 -0.00046 -0.00025 -0.00015 -0.00072 -0.00030 0.00006 0.00019 0.00013 -0.00021 -0.00031 0.00096 -0.00010 0.00040 -0.00087 0.00011 0.00010 0.00004 0.00007 0.00003 -0.00002 0.00006 -0.00050 0.00030 0.00020 0.00050 0.00064 0.00024 -0.00042 0.00120 -0.00079 0.00064 -0.00011 -0.00054 0.00002 0.00067 -0.00069 0.00005 0.00046 -0.00052 0.00078 0.00024 -0.00101 0.00043 0.00036 0.00049 -0.00004 -0.00065 -0.00064 0.00044 0.00047 0.00068 -0.00031 -0.00072 -0.00064 -0.00060 0.00012 0.00048 0.00113 0.00079 -0.00018 -0.00021 0.00021 0.00017 0.00001 0.00053 0.00025 -0.00041 0.00012 -0.00016 -0.00162 -0.00120 -0.00027 0.00064 0.00054 -0.00070 0.00029 0.00009 -0.00047 0.00076 0.00007 0.00028 -0.00011 0.00010 -0.00006 -0.00079 -0.00003 -0.00076 0.00017 -0.00005 0.00013 -0.00009 0.00073 0.00028 0.00153 0.00107 -0.00235 -0.00213 -0.00218 -0.00185 -0.00163 -0.00167 -0.00043 -0.00005 -0.00015 -0.00007 -0.00044 -0.00032 -0.00007 0.00021 0.00008 0.00001 -0.00011 0.00047 0.00001 0.00020 -0.00053 0.00006 0.00001 0.00001 0.00012 0.00006 0.00003 -0.00002 -0.00007 0.00028 -0.00021 0.00023 0.00045 0.00007 -0.00028 0.00076 -0.00048 0.00016 0.00018 -0.00035 -0.00002 0.00040 -0.00037 0.00005 0.00025 -0.00029 0.00043 0.00021 -0.00064 0.00031 -0.00002 0.00029 0.00008 -0.00034 -0.00034 0.00050 0.00025 0.00027 -0.00024 -0.00046 -0.00035 -0.00036 0.00024 0.00012 0.00397 0.00305 -0.00092 -0.00112 0.00014 -0.00006 0.00051 0.00082 0.00057 -0.00062 -0.00031 -0.00056 -0.00543 -0.00360 -0.00084 0.00219 0.00122 -0.00137 0.00056 0.00015 -0.00091 0.00164 -0.00017 0.00027 -0.00018 0.00025 0.00008 -0.00232 0.00024 -0.00217 0.00036 -0.00009 0.00014 -0.00031 0.00228 0.00033 0.00491 0.00296 -0.00237 -0.00218 -0.00229 -0.00021 -0.00001 -0.00012 2.65625 2.62462 2.76048 2.57728 2.60829 2.55884 2.57895 2.60427 2.60896 1.91790 1.92500 2.70935 2.70630 2.72195 2.83579 2.09020 2.09020 2.07862 2.08799 2.08652 2.08269 2.06769 1.93830 2.06890 2.27597 1.85939 1.97882 2.07534 2.14537 2.04269 2.09513 1.85721 2.37008 2.05590 2.15904 2.27704 1.84710 1.92277 2.13517 2.22524 2.04275 2.06728 2.17315 1.94596 1.94613 1.86680 1.91578 1.89350 1.89362 1.94408 1.94412 1.90600 1.87749 1.89150 1.89936 2.22999 2.04159 2.01160 0.00107 3.13998 -0.00035 3.13993 -3.13885 0.00143 2.06948 -2.06553 0.00210 -1.07540 1.07278 3.14040 -0.00136 3.13798 0.00038 3.14004 0.00065 -3.14151 -3.14117 0.00034 -0.00103 3.14111 -3.14116 0.00052 0.00016 -3.14135 3.13961 -0.00046 -0.00095 -3.14102 -3.13962 0.00188 0.00055 -3.14113 -3.13877 0.00521 0.00115 -3.13804 -1.13649 0.95978 3.05814 2.00244 -2.18448 -0.08612 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000244 0.000081 0.008614 0.001874 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.725082e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 3 3 4 4 5 5 5 6 6 7 8 10 10 10 11 11 11 12 2 6 10 8 7 12 9 12 9 20 21 7 9 8 11 13 14 15 16 17 18 19 1.4059 1.3889 1.4609 1.3639 1.3805 1.3543 1.3648 1.378 1.3806 1.0149 1.0187 1.4335 1.4321 1.4403 1.5009 1.1061 1.1061 1.1 1.1049 1.1041 1.1021 1.0942 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 2 2 6 1 7 9 9 9 20 1 1 7 3 3 6 2 2 7 4 4 5 1 1 1 13 13 14 8 8 8 16 16 17 3 3 4 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 6 10 10 8 12 12 20 21 21 7 9 9 6 8 8 7 11 11 5 6 6 13 14 15 14 15 15 16 17 18 17 18 18 4 19 19 111.0606 118.5233 130.4159 106.5218 113.3523 118.9041 122.9367 116.9939 120.0693 106.401 135.7849 117.8141 123.7053 130.4419 105.8524 110.1636 122.3225 127.5134 117.0165 118.4344 124.5492 111.4779 111.5063 106.9431 109.7617 108.5086 108.5158 111.3593 111.3759 109.1907 107.5859 108.4012 108.8455 127.7898 116.9611 115.249 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 6 10 2 2 10 10 2 2 2 6 6 6 1 1 12 12 7 7 12 12 9 9 20 20 21 21 1 1 9 9 1 1 7 7 3 3 6 6 2 2 2 7 7 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 2 2 6 6 6 6 10 10 10 10 10 10 8 8 7 7 12 12 9 9 12 12 9 9 9 9 7 7 7 7 9 9 9 9 8 8 8 8 11 11 11 11 11 8 8 7 9 7 9 13 14 15 13 14 15 7 11 6 8 4 19 5 6 3 19 4 6 4 6 3 8 3 8 4 5 4 5 2 11 2 11 16 17 18 16 17 -0.166 179.733 0.0323 179.9687 -179.8512 0.0852 118.5435 -118.393 0.0876 -61.5802 61.4833 179.9639 0.2333 179.9995 0.07 179.7855 -0.0329 -179.9163 -180.0077 0.0112 -0.0068 179.8784 -179.9656 0.0143 0.0196 -180.0006 179.8816 0.1066 -0.0682 -179.8432 -179.9075 0.1129 0.0235 -179.9561 -179.9693 0.2797 -0.2153 -179.9662 -64.9802 55.116 175.3494 114.7431 -125.1607 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15919 0.83100 0.82964 0.70115 0.92838 0.97932 1.16112 0.07189 0.08538 0.39783 1.15996 0.83007 0.90231 0.81774 0.94081 1.01352 0.89617 0.08930 0.12150 0.28803 1.15973 0.83035 0.88657 0.73371 0.99583 1.07637 0.86440 -0.02082 0.18750 0.28881 1.15972 0.83040 0.88337 0.73376 1.13584 0.90669 0.89379 0.29073 -0.08732 0.31820 1.15904 0.83135 0.81916 0.73472 0.98538 0.97316 1.20694 0.21072 0.16830 0.54779 1.17420 0.81407 0.75144 0.30088 0.90061 0.85983 0.87364 -0.06549 0.00668 0.23106 1.17432 0.81394 0.76055 0.41120 0.91761 0.87242 0.81544 -0.02958 0.12151 0.24423 1.17435 0.81404 0.76593 0.33653 0.92571 0.84273 0.81443 0.00103 -0.02369 0.22595 1.17440 0.81413 0.77635 0.21753 0.89278 0.87015 0.78844 0.16991 -0.03874 0.18179 1.17423 0.81440 0.73466 0.70921 0.97525 0.76568 0.95635 0.24345 0.08689 0.18106 1.17413 0.81435 0.72436 0.70422 0.89779 0.92711 0.93493 0.17200 0.21495 0.21171 1.17446 0.81422 0.78017 0.48054 0.87041 0.92529 0.76100 0.19365 0.17142 0.21597 0.51072 0.25555 0.51072 0.25555 0.50052 0.22603 0.50832 0.25281 0.50826 0.25358 0.50550 0.22931 0.51233 0.24829 0.50435 0.16960 0.49014 0.17369 1.3612 5.0559 0.0099 5.2360 -68.6335 -61.3467 -72.0843 9.1681 -0.0214 -0.0016 -1.2787 6.0081 -4.7295 9.1681 -0.0214 -0.0016 14.8148 37.0620 0.3039 20.1553 4.5135 -0.0086 -2.1459 -1.9393 -0.0768 0.0751 -1310.0726 -981.9147 -85.4297 105.4334 0.5547 -39.0801 0.4345 -0.8438 -0.4271 -374.9032 -253.4703 -200.4403 -0.4512 0.1075 -6.0495 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:11,10,12,8,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CCC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s4s5s6;s1;s8;s3s4;s10;s10;s10;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.405859 0.000000 3.587676 3.647772 0.000000 3.764787 4.632417 2.453558 0.000000 3.214931 4.550818 4.248042 2.340989 0.000000 1.388913 2.304102 2.481298 2.403070 2.489851 0.000000 2.260150 2.299740 1.380480 2.751638 3.755087 1.433478 0.000000 2.219714 1.363870 2.561182 4.166207 4.781861 2.292862 1.440285 0.000000 2.613665 3.724058 2.870198 1.364758 1.380560 1.432105 2.453886 3.641374 0.000000 1.460862 2.464138 4.987201 4.694074 3.370029 2.587304 3.701219 3.594493 3.364381 0.000000 3.664648 2.510370 3.252764 5.352724 6.246844 3.760580 2.638174 1.500919 5.041040 4.948428 0.000000 4.065358 4.533121 1.354251 1.378007 3.605539 2.713228 2.285129 3.688427 2.362090 5.283358 4.575932 0.000000 2.130891 3.199571 5.370278 4.783434 3.212057 2.965479 4.175822 4.230631 3.455358 1.106055 5.601230 5.513380 0.000000 2.131257 3.198972 5.368061 4.782439 3.214041 2.965385 4.174571 4.227900 3.455443 1.106076 5.598181 5.511454 1.809430 0.000000 2.068955 2.459553 5.633183 5.674652 4.469596 3.412218 4.273158 3.788124 4.383428 1.099953 4.932459 6.120058 1.790439 1.790538 0.000000 4.106570 2.883467 3.954704 5.999682 6.797459 4.344590 3.328442 2.163657 5.641751 5.276764 1.104854 5.250480 5.796660 6.078127 5.140548 0.000000 4.077646 2.821442 4.052722 6.074552 6.825179 4.367478 3.383163 2.163291 5.684850 5.221770 1.104104 5.347529 6.020661 5.759010 5.054279 1.782381 0.000000 4.340202 3.394672 2.852872 5.212023 6.497418 4.095475 2.743736 2.134214 5.186638 5.727269 1.102098 4.203573 6.340211 6.312175 5.853339 1.789994 1.794375 0.000000 5.158402 5.570058 2.091623 2.093429 4.434180 3.806646 3.282943 4.620807 3.323179 6.370699 5.310808 1.094184 6.570088 6.567307 7.214234 5.970467 6.083156 4.751157 0.000000 3.030921 4.435167 4.912319 3.284708 1.014903 2.764043 4.171183 4.950700 2.111778 2.747690 6.450448 4.461648 2.491811 2.496366 3.826226 6.942998 6.948664 6.857946 5.362683 0.000000 4.220533 5.532519 4.754949 2.482087 1.018725 3.377337 4.507663 5.657771 2.054380 4.362248 7.085922 3.856385 4.128728 4.130210 5.461812 7.654953 7.694882 7.233546 4.484570 1.761790 0.000000 1.3189696 0.9937523 0.5709094 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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 21 21 21 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= 4095 NPrTT= 21189 LenC2= 3902 LenP2D= 13913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.51D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -544.996485398814 -544.978955110794 0.017530288021 -545.122083112757 -0.143128001964 -545.135832750616 -0.013749637858 -545.181345851727 -0.045513101111 -545.183778482024 -0.002432630298 -545.183938612453 -0.000160130429 -545.183988298475 -0.000049686022 -545.183992118242 -0.000003819767 -545.183958743672 0.000033374569 -545.183958764625 -0.000000020953 -545.183958911842 -0.000000147216 -545.183958952375 -0.000000040533 -545.183958965948 -0.000000013573 -545.183958966777 -0.000000000829 -545.183958966833 -0.000000000056 -545.183958966841 -0.000000000008 -545.183958966836 0.000000000005 -545.183958967 18 5.428287095172e+02 -2.636290990869e+03 8.649691570185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.35543826e-01 1.98915954e+00 3.89753694e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.030663375 0.008922893 0.000148418 -0.033223848 -0.008524689 -0.000167019 -0.009998680 -0.008450271 -0.000018052 -0.001798382 -0.007521708 0.000017681 -0.002595188 -0.009782328 -0.000017169 -0.002314459 -0.010195878 0.000028955 0.005929022 0.012163022 0.000026292 0.017941143 0.005896869 -0.000394147 0.000034227 0.006284013 -0.000002117 -0.005676734 0.004768724 -0.000033513 -0.012294432 -0.008275914 -0.000196562 0.011968793 0.006734809 -0.000014882 0.001037136 -0.000090598 0.000317811 0.001041305 -0.000084195 -0.000314338 0.003528607 -0.008488491 -0.000003055 -0.002115922 0.000366956 0.002168899 -0.002011388 0.001031771 -0.001708753 0.002310437 0.001521710 0.000164287 -0.003625044 0.004169294 -0.000007148 -0.006175780 0.015196798 -0.000001011 0.007375812 -0.005642785 0.000005425 0.033223848 0.008145261 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -545.187602613828 -545.187632800767 -0.000030186939 -545.187630950342 0.000001850425 -545.187633520584 -0.000002570242 -545.187633567054 -0.000000046470 -545.187633606286 -0.000000039232 -545.187633608711 -0.000000002425 -545.187633608846 -0.000000000135 -545.187633608861 -0.000000000015 -545.187633608857 0.000000000004 -545.187633609 10 5.427228839655e+02 -2.633440820043e+03 8.636374630677e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.084542 -14.033554 -14.032281 -13.997221 -13.994483 -10.004201 -9.955827 -9.955679 -9.953366 -9.939835 -9.935171 -9.888965 -0.969930 -0.906862 -0.859942 -0.795980 -0.784032 -0.730001 -0.676952 -0.628933 -0.608702 -0.583406 -0.535969 -0.508881 -0.497965 -0.467955 -0.451425 -0.443022 -0.410776 -0.393912 -0.389645 -0.377922 -0.371108 -0.352988 -0.335879 -0.333143 -0.314838 -0.252045 -0.247050 -0.236784 -0.231804 -0.200390 -0.193131 -0.071623 -0.038684 0.009041 0.029390 0.057759 0.088496 0.093382 0.095423 0.102967 0.121749 0.147669 0.154358 0.160649 0.161597 0.164618 0.167834 0.193236 0.195183 0.207547 0.212760 0.218659 0.237550 0.247087 0.254910 0.256475 0.268866 0.274580 0.298576 0.301422 0.313533 0.335950 0.342343 0.344922 0.351933 0.377538 0.388301 0.398661 0.409272 0.428989 0.430124 0.436389 0.454775 0.458257 0.495855 0.508132 0.525932 0.542084 0.581670 0.588584 0.592933 0.610804 0.614793 0.639132 0.645237 0.669081 0.699687 0.729545 0.752004 0.807811 0.819396 0.835733 0.858382 0.861797 0.908700 0.949097 0.973135 0.992409 1.037800 1.048661 1.053034 1.075193 1.103536 1.104967 1.124235 1.150972 1.202622 1.205882 1.266857 1.324183 1.385369 1.459446 1.480445 1.512937 22.319860 22.479397 22.512756 22.536331 22.616912 22.659177 22.731093 31.442594 31.466100 31.522767 31.539259 31.550619 22.045814 22.046065 22.047984 22.046197 22.046282 15.957112 15.952279 15.957052 15.956038 15.952364 15.954191 15.955934 1.882525 1.847736 1.924212 2.023076 1.976303 1.826660 1.534185 1.707646 1.736180 1.661599 1.552722 1.474848 1.630310 1.543406 1.749863 1.082258 1.566966 1.056291 1.235457 1.383731 1.068085 1.458956 1.258945 1.230425 1.373804 1.958180 1.552151 1.997212 1.562431 1.889635 1.698330 1.940110 1.770207 1.921114 1.312845 1.787377 1.509850 1.315201 2.044129 1.209537 1.338699 1.446578 1.834194 1.244236 1.366639 1.609281 1.258970 1.736203 1.060743 1.188230 1.738241 1.184959 2.003742 2.289509 0.961268 1.315950 1.238002 1.251027 1.975759 1.652659 1.964366 1.378406 1.904837 2.287921 1.398366 2.566755 2.437213 2.884243 2.039471 1.873197 1.581167 2.548008 2.055573 1.507617 2.038610 1.975997 2.816164 3.183934 2.900496 2.042888 3.086998 2.020406 2.398200 2.051194 2.160268 2.052260 2.457010 2.079939 2.589791 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.15922 0.83099 0.82785 0.71854 0.91566 0.97508 1.16271 0.09532 0.08264 0.40512 1.16009 0.82995 0.91067 0.83130 0.90681 1.00817 0.89583 0.10154 0.12555 0.29590 1.15979 0.83028 0.89063 0.75074 0.98859 1.06527 0.86226 -0.00776 0.18573 0.29002 1.15971 0.83040 0.88325 0.72950 1.13746 0.90856 0.89411 0.29114 -0.08769 0.31812 1.15906 0.83135 0.81828 0.74359 0.97994 0.96962 1.20448 0.21618 0.17265 0.54358 1.17419 0.81406 0.75346 0.28040 0.90325 0.86514 0.87185 -0.07345 0.00382 0.22397 1.17431 0.81392 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./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4825 4.9493 0.0024 5.1666 -68.0133 -62.0224 -72.1627 9.2687 -0.0076 -0.0058 -0.6138 5.3771 -4.7632 9.2687 -0.0076 -0.0058 15.5010 35.1656 0.1142 20.4334 4.5795 -0.0631 -2.2506 -2.2794 -0.1851 0.1591 -1309.9298 -991.2258 -85.5960 102.3585 0.5807 -36.2474 0.6989 -0.8376 -0.3419 -378.8006 -254.9217 -200.6527 -0.6070 0.1368 -6.1712 0 -545.1876336 6.849E-9 1.75E-4 -0.4563577,3.9977093,-3.5413516,6.8910383,-0.0056657,-0.0043286 C01 [X(C7H9N5)] 0.5832691 1.9471982 0.0009332 @ -0.000288480 -0.000019248 0.000226964 0.000182715 0.000019476 -0.000613255 0.000162019 0.000351448 0.000016769 -0.000013637 0.000153981 0.000039764 -0.000011996 -0.000166758 -0.000024729 0.000049437 0.000295133 0.000076352 0.000071817 -0.000522889 -0.000361911 -0.000155167 0.000143680 0.000465433 0.000063973 -0.000264158 0.000058889 0.000033923 -0.000145245 0.000081114 0.000291493 0.000183755 0.000088918 -0.000217209 -0.000222148 -0.000164583 -0.000010380 0.000048350 0.000018247 -0.000029408 -0.000019461 -0.000014504 0.000029419 0.000015356 -0.000002479 -0.000087812 -0.000077067 0.000047727 -0.000054177 -0.000000853 -0.000010972 -0.000025446 -0.000026620 -0.000002634 -0.000002472 0.000048542 0.000076898 -0.000024931 0.000117703 -0.000000068 0.000036321 0.000087021 -0.000001940 154.10839999999996 AuxInfo=1/0/N:11,10,12,8,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CCC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s4s5s6;s1;s8;s3s4;s10;s10;s10;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000278164 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H9N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10839999999996 0 1 AuxInfo=1/0/N:11,10,12,8,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CCC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s4s5s6;s1;s8;s3s4;s10;s10;s10;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30705.inp" -scrdir="/scratch/" chk=000278164-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278164 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 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 1.0078250 2 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000614 0.000181 0.133421 0.031483 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.169772e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 681.8928388718 138 324 138 43 43 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:11,10,12,8,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CCC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s4s5s6;s1;s8;s3s4;s10;s10;s10;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 1.405859 0.000000 3.587675 3.647772 0.000000 3.764787 4.632418 2.453559 0.000000 3.214930 4.550818 4.248042 2.340990 0.000000 1.388913 2.304102 2.481297 2.403070 2.489851 0.000000 2.260149 2.299740 1.380480 2.751638 3.755087 1.433477 0.000000 2.219714 1.363871 2.561181 4.166207 4.781861 2.292862 1.440285 0.000000 2.613664 3.724057 2.870198 1.364758 1.380560 1.432105 2.453886 3.641374 0.000000 1.460863 2.464137 4.987201 4.694075 3.370029 2.587305 3.701219 3.594494 3.364382 0.000000 3.664648 2.510370 3.252764 5.352724 6.246844 3.760579 2.638174 1.500919 5.041040 4.948428 0.000000 4.065358 4.533121 1.354252 1.378007 3.605539 2.713227 2.285129 3.688427 2.362090 5.283358 4.575932 0.000000 2.130891 3.199570 5.370278 4.783435 3.212057 2.965480 4.175822 4.230631 3.455358 1.106055 5.601230 5.513380 0.000000 2.131257 3.198972 5.368061 4.782440 3.214042 2.965386 4.174571 4.227900 3.455444 1.106076 5.598180 5.511454 1.809429 0.000000 2.068956 2.459553 5.633183 5.674652 4.469596 3.412219 4.273157 3.788124 4.383429 1.099953 4.932458 6.120058 1.790439 1.790538 0.000000 4.106571 2.883467 3.954704 5.999683 6.797459 4.344590 3.328442 2.163657 5.641751 5.276765 1.104855 5.250481 5.796659 6.078127 5.140547 0.000000 4.077646 2.821443 4.052722 6.074553 6.825179 4.367478 3.383163 2.163292 5.684850 5.221771 1.104104 5.347529 6.020661 5.759010 5.054279 1.782381 0.000000 4.340201 3.394672 2.852872 5.212023 6.497417 4.095474 2.743736 2.134213 5.186637 5.727269 1.102098 4.203572 6.340211 6.312174 5.853338 1.789993 1.794375 0.000000 5.158401 5.570058 2.091623 2.093428 4.434179 3.806645 3.282942 4.620806 3.323179 6.370699 5.310808 1.094183 6.570088 6.567307 7.214233 5.970467 6.083156 4.751157 0.000000 3.030921 4.435166 4.912318 3.284708 1.014903 2.764043 4.171182 4.950699 2.111777 2.747690 6.450448 4.461648 2.491811 2.496366 3.826226 6.942997 6.948664 6.857945 5.362683 0.000000 4.220533 5.532518 4.754950 2.482087 1.018726 3.377337 4.507663 5.657771 2.054380 4.362248 7.085922 3.856386 4.128728 4.130210 5.461813 7.654953 7.694883 7.233546 4.484570 1.761790 0.000000 C7H9N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10839999999996 AuxInfo=1/0/N:11,10,12,8,7,6,9,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,10.2,11.2/rA:21NN2N2N2NC3C3C3C3CCC3HHHHHHHHH/rB:s1;;;;s1;s3s6;s2s7;s4s5s6;s1;s8;s3s4;s10;s10;s10;s11;s11;s11;s12;s5;s5;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3189694 0.9937524 0.5709094 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= 4095 NPrTT= 21189 LenC2= 3902 LenP2D= 13913. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.51D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -545.007117059663 -544.987707220225 0.019409839438 -545.125100582173 -0.137393361947 -545.138625460728 -0.013524878556 -545.184855050855 -0.046229590126 -545.187460228184 -0.002605177329 -545.187657760915 -0.000197532732 -545.187714112093 -0.000056351178 -545.187718263071 -0.000004150977 -545.187670830985 0.000047432085 -545.187670537224 0.000000293761 -545.187671028062 -0.000000490837 -545.187671063774 -0.000000035712 -545.187671073821 -0.000000010047 -545.187671074711 -0.000000000890 -545.187671074769 -0.000000000058 -545.187671074791 -0.000000000023 -545.187671074788 0.000000000004 -545.187671075 18 5.427226887239e+02 -2.633440397566e+03 8.636371988953e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.19D-15 1.52D-09 XBig12= 3.41D+02 1.07D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.19D-15 1.52D-09 XBig12= 1.74D+02 2.65D+00. 63 vectors produced by pass 2 Test12= 6.19D-15 1.52D-09 XBig12= 6.99D-01 8.97D-02. 63 vectors produced by pass 3 Test12= 6.19D-15 1.52D-09 XBig12= 2.94D-04 2.27D-03. 45 vectors produced by pass 4 Test12= 6.19D-15 1.52D-09 XBig12= 5.69D-08 2.43D-05. 9 vectors produced by pass 5 Test12= 6.19D-15 1.52D-09 XBig12= 8.51D-12 3.09D-07. 2 vectors produced by pass 6 Test12= 6.19D-15 1.52D-09 XBig12= 1.14D-15 3.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 308 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.486 2.881 132.054 -0.105 -0.068 54.785 292.589 13.825 290.306 -0.209 -0.124 84.946 (Enter /mnt/data/applications/G09/g09/l716.exe) PT737.100S 2018-03-25T18:21:18.000+02:00 -14.08454 -14.03356 -14.03228 -13.99723 -13.99449 -10.00421 -9.95584 -9.95568 -9.95338 -9.93984 -9.93518 -9.88897 -0.96993 -0.90687 -0.85995 -0.79598 -0.78403 -0.73000 -0.67695 -0.62894 -0.60870 -0.58341 -0.53597 -0.50888 -0.49797 -0.46796 -0.45143 -0.44302 -0.41078 -0.39392 -0.38965 -0.37793 -0.37111 -0.35299 -0.33588 -0.33315 -0.31484 -0.25205 -0.24705 -0.23679 -0.23181 -0.20040 -0.19313 -0.07163 -0.03869 0.00904 0.02938 0.05776 0.08849 0.09337 0.09540 0.10296 0.12175 0.14767 0.15431 0.16065 0.16157 0.16459 0.16782 0.19321 0.19517 0.20749 0.21277 0.21866 0.23750 0.24707 0.25489 0.25638 0.26884 0.27446 0.29852 0.30142 0.31350 0.33595 0.34225 0.34487 0.35195 0.37750 0.38830 0.39867 0.40928 0.42889 0.43012 0.43642 0.45472 0.45820 0.49585 0.50814 0.52591 0.54204 0.58167 0.58857 0.59293 0.61083 0.61476 0.63911 0.64524 0.66910 0.69966 0.72946 0.75201 0.80779 0.81940 0.83574 0.85839 0.86181 0.90869 0.94909 0.97316 0.99239 1.03780 1.04853 1.05303 1.07520 1.10354 1.10496 1.12419 1.15092 1.20261 1.20586 1.26686 1.32419 1.38537 1.45931 1.48043 1.51292 22.31985 22.47938 22.51275 22.53632 22.61690 22.65917 22.73108 31.44259 31.46610 31.52277 31.53925 31.55061 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 N N N N N C C C C C C C H H H H H H H H H -0.173020 -0.065766 -0.015375 -0.064450 -0.638730 0.183457 -0.087818 0.117031 0.156468 -0.641347 -0.763563 -0.392551 0.230785 0.231101 0.274735 0.237988 0.237081 0.263533 0.242256 0.329447 0.338737 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 N N N N N C C C C C C C -0.173020 -0.065766 -0.015375 -0.064450 0.029454 0.183457 -0.087818 0.117031 0.156468 0.095274 -0.024960 -0.150295 0.00000 9.13047953e-01 1.81604942e+00 9.53285390e-04 1.42486128e+02 2.88124351e+00 1.32054481e+02 -1.05298424e-01 -6.78019094e-02 5.47845786e+01 -69.3701 -0.0007 -0.0003 0.0002 8.2832 9.0213 11.2170 84.3931 92.8089 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -69.3463 84.3835 92.7515 143.7755 200.4914 203.3858 248.7552 265.5832 337.4784 340.9149 371.6461 495.2038 524.7231 532.9202 575.9884 580.8927 599.5583 608.4451 672.7387 676.9414 794.8528 797.3720 928.6120 935.9163 946.4324 967.5639 1030.2228 1045.1752 1117.7081 1121.3519 1195.1668 1239.2849 1255.0339 1311.2596 1348.1370 1369.2736 1380.4956 1400.1215 1430.6039 1439.1811 1468.7051 1475.3178 1477.4555 1481.3973 1491.6190 1526.8769 1583.3149 1621.6419 2974.3226 2993.0065 3054.0295 3075.5424 3107.4077 3125.3679 3162.8876 3546.7343 3706.7647 1.0215 2.6137 1.2585 2.9979 5.2863 3.2970 2.7141 5.2372 4.7312 3.0963 1.1430 7.2038 1.2621 5.1818 4.1934 3.8314 4.8805 5.0178 7.5926 6.8114 9.7119 6.7729 1.4128 4.1098 3.7095 2.0677 1.8889 1.4767 1.2900 2.5509 4.2013 5.4731 2.8853 7.7299 2.1215 4.0424 3.6430 1.2383 2.0990 1.5945 1.0703 1.1708 1.0444 1.0791 7.2496 5.9212 2.6679 1.8778 1.0366 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