Gaussian 09 GINC-KIMIK2075 CBGUSER 000138477 EM64L-G09RevD.01 11-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.1017 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:s1;;s2s3;s1;s5;s5;s6;s7;s8s9;s1s3;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3455.inp" -scrdir="/scratch/" chk=000138477.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000138477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 11 2 5 11 4 4 11 6 7 8 12 9 13 10 14 10 15 16 17 1.3428 1.3828 1.3613 1.3274 1.3766 1.3131 1.3949 1.395 1.3948 1.0854 1.3949 1.0869 1.3947 1.0862 1.3949 1.0861 1.0861 1.0802 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 5 1 4 2 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 11 11 4 11 3 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 3 17 17 122.5224 109.4777 127.9999 105.142 105.6453 111.0645 119.9942 120.0136 119.9921 120.0132 122.9305 117.0563 119.9947 122.1983 117.807 119.9917 120.047 119.9613 119.9984 120.0303 119.9713 120.0099 119.9984 119.9917 108.6705 126.2049 125.1246 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 11 2 2 11 11 2 2 5 5 1 11 4 4 1 1 7 7 1 1 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 15 1 1 1 1 1 1 1 1 1 1 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 2 2 5 5 5 5 11 11 11 11 4 4 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 4 4 6 7 6 7 3 17 3 17 3 2 1 17 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 16 -179.9542 -0.0124 179.9252 -0.232 -0.0052 179.8376 -0.012 -179.998 179.9258 -0.0602 0.0318 -0.0395 0.0302 -179.9836 179.8475 -0.1329 0.0047 -179.9757 -179.8427 0.122 0.0 179.9648 -0.0095 -179.9953 179.9721 -0.0138 0.0 179.9954 -179.9663 0.0291 0.0095 -179.992 179.9953 -0.0061 -0.0048 179.9967 179.9999 0.0013 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 93 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2932 LenP2D= 10835. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.02D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 93 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01919 0.02062 0.02084 0.02113 0.02155 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02158 0.02300 0.02446 0.13806 0.15969 0.16000 0.16000 0.16038 0.16114 0.17865 0.21978 0.22014 0.24112 0.24931 0.25859 0.30557 0.35189 0.35244 0.35263 0.35328 0.35605 0.36065 0.42103 0.42259 0.42527 0.46248 0.46475 0.46490 0.46656 0.48390 0.51261 0.53472 0.57555 0.69943 RFO step: Lambda=-2.08176350D-05. 1 2 3 0.00205548 0.00000617 0.00000000 0.00000765 0.00000384 0.00000384 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 D34 D35 D36 D37 D38 2.67354 2.71604 2.60311 2.54256 2.68165 2.55694 2.67407 2.67387 2.66597 2.06856 2.66366 2.06487 2.67073 2.06922 2.67241 2.06912 2.06859 2.04844 2.10872 1.88307 2.29140 1.85040 1.84415 1.92986 2.09661 2.07754 2.10904 2.08238 2.11451 2.08630 2.07946 2.08321 2.12052 2.10218 2.08344 2.09757 2.10579 2.08129 2.09610 2.08753 2.09678 2.09887 1.91730 2.19003 2.17586 3.14066 -0.00111 3.13910 -0.00239 -0.00227 3.13943 -0.00039 -3.14138 3.14100 0.00002 0.00215 -0.00240 0.00164 -3.14055 3.14157 -0.00021 -0.00013 3.14128 3.14159 0.00000 0.00009 -3.14149 0.00008 3.14159 -3.14134 0.00017 -0.00001 3.14158 3.14158 -0.00002 0.00000 3.14156 -3.14150 0.00006 -0.00004 3.14159 3.14156 0.00000 0.00177 -0.00069 -0.00062 -0.00204 0.00038 -0.00033 0.00019 0.00021 0.00018 0.00008 0.00022 0.00003 0.00022 -0.00001 0.00016 0.00000 0.00008 0.00006 -0.00028 0.00017 0.00010 -0.00068 -0.00016 0.00084 0.00005 0.00012 -0.00018 0.00011 0.00004 -0.00016 0.00014 0.00009 -0.00024 -0.00002 0.00004 -0.00002 -0.00006 0.00008 -0.00002 -0.00001 0.00003 -0.00002 -0.00017 0.00035 -0.00018 0.00006 0.00007 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00003 0.00005 -0.00001 -0.00015 0.00017 -0.00012 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00404 -0.00029 -0.00383 -0.00300 0.00079 -0.00028 -0.00031 -0.00054 -0.00024 -0.00066 -0.00040 -0.00037 -0.00089 -0.00023 -0.00071 -0.00021 -0.00029 -0.00018 -0.00038 -0.00207 0.00244 0.00038 -0.00163 0.00054 -0.00006 -0.00050 0.00056 -0.00025 -0.00032 0.00057 -0.00058 -0.00034 0.00092 -0.00033 0.00066 -0.00034 0.00009 0.00045 -0.00053 0.00051 -0.00020 -0.00031 0.00278 -0.00072 -0.00206 -0.00054 -0.00061 -0.00010 -0.00009 -0.00001 0.00000 -0.00022 0.00031 -0.00030 0.00023 0.00120 -0.00134 0.00092 0.00039 0.00001 0.00004 0.00000 0.00003 0.00000 -0.00003 0.00001 -0.00002 0.00000 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00003 0.00002 0.00003 0.00001 0.00002 0.00610 -0.00109 -0.00174 -0.00434 0.00184 0.00020 0.00035 0.00070 0.00039 0.00049 0.00044 0.00015 0.00073 0.00007 0.00056 0.00011 0.00030 0.00045 -0.00155 0.00109 0.00047 -0.00218 0.00005 0.00197 -0.00040 0.00071 -0.00031 0.00021 0.00004 -0.00025 0.00035 0.00053 -0.00088 -0.00004 0.00004 0.00000 -0.00025 0.00036 -0.00011 0.00004 0.00016 -0.00020 -0.00090 0.00220 -0.00130 0.00435 0.00551 0.00072 0.00061 -0.00074 -0.00085 0.00172 -0.00246 0.00304 -0.00114 -0.01051 0.01163 -0.00785 -0.00371 -0.00013 -0.00006 -0.00002 0.00005 0.00001 0.00006 -0.00010 -0.00005 0.00009 0.00003 0.00003 -0.00003 0.00014 0.00004 0.00009 0.00000 -0.00005 -0.00004 0.00001 0.00002 -0.00006 -0.00008 0.00003 0.00002 0.01014 -0.00138 -0.00556 -0.00734 0.00263 -0.00007 0.00005 0.00016 0.00015 -0.00017 0.00004 -0.00022 -0.00016 -0.00016 -0.00015 -0.00010 0.00001 0.00027 -0.00192 -0.00099 0.00291 -0.00182 -0.00159 0.00249 -0.00047 0.00021 0.00026 -0.00004 -0.00027 0.00032 -0.00023 0.00019 0.00004 -0.00037 0.00070 -0.00033 -0.00016 0.00080 -0.00064 0.00055 -0.00004 -0.00051 0.00188 0.00148 -0.00337 0.00382 0.00490 0.00062 0.00052 -0.00076 -0.00086 0.00149 -0.00215 0.00274 -0.00091 -0.00931 0.01030 -0.00691 -0.00331 -0.00012 -0.00002 -0.00002 0.00008 0.00002 0.00003 -0.00008 -0.00007 0.00009 0.00004 -0.00001 -0.00005 0.00011 0.00003 0.00010 0.00001 -0.00006 -0.00005 -0.00001 -0.00001 -0.00004 -0.00005 0.00004 0.00004 2.68367 2.71465 2.59755 2.53522 2.68428 2.55687 2.67411 2.67403 2.66612 2.06839 2.66370 2.06465 2.67057 2.06906 2.67226 2.06902 2.06860 2.04871 2.10680 1.88208 2.29431 1.84858 1.84256 1.93235 2.09614 2.07775 2.10929 2.08233 2.11424 2.08662 2.07923 2.08340 2.12056 2.10181 2.08414 2.09724 2.10563 2.08210 2.09546 2.08808 2.09674 2.09836 1.91917 2.19151 2.17250 -3.13871 0.00379 3.13972 -0.00187 -0.00303 3.13857 0.00110 3.13965 -3.13944 -0.00090 -0.00716 0.00789 -0.00527 3.13933 3.14145 -0.00023 -0.00015 3.14136 -3.14158 0.00003 0.00001 -3.14156 0.00017 -3.14155 -3.14134 0.00012 0.00010 -3.14158 -3.14151 -0.00001 -0.00006 3.14151 -3.14152 0.00005 -0.00008 3.14154 -3.14158 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002037 0.000354 0.008596 0.002056 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.417505e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 3 3 5 5 6 6 7 7 8 8 9 9 10 11 2 5 11 4 4 11 6 7 8 12 9 13 10 14 10 15 16 17 1.4148 1.4373 1.3775 1.3455 1.4191 1.3531 1.4151 1.415 1.4108 1.0946 1.4095 1.0927 1.4133 1.095 1.4142 1.0949 1.0946 1.084 -DE/DX = 0.0018|-DE/DX = -0.0007|-DE/DX = -0.0006|-DE/DX = -0.002|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 2 2 5 1 4 2 1 1 6 5 5 8 5 5 9 6 6 10 7 7 10 8 8 9 1 1 3 1 1 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 5 11 11 4 11 3 6 7 7 8 12 12 9 13 13 10 14 14 10 15 15 9 16 16 3 17 17 120.821 107.8918 131.2873 106.0202 105.6619 110.573 120.1267 119.0342 120.8391 119.3114 121.1526 119.536 119.1441 119.3589 121.497 120.4458 119.3722 120.1819 120.6529 119.2494 120.0977 119.6067 120.1367 120.2567 109.8529 125.4793 124.6678 -DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0008|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 5 11 2 2 11 11 2 2 5 5 1 11 4 4 1 1 7 7 1 1 6 6 5 5 12 12 5 5 13 13 6 6 14 14 7 7 15 1 1 1 1 1 1 1 1 1 1 2 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 2 2 5 5 5 5 11 11 11 11 4 4 11 11 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 4 4 6 7 6 7 3 17 3 17 3 2 1 17 8 12 8 12 9 13 9 13 10 14 10 14 10 15 10 15 9 16 9 16 8 16 8 -180.0533 -0.0633 179.8574 -0.1368 -0.1299 179.8759 -0.0223 180.0124 -180.0337 0.0009 0.1233 -0.1378 0.0942 180.0599 179.9984 -0.0118 -0.0075 179.9823 -180.0004 0.0 0.0054 -179.9942 0.0046 -180.0003 -179.9853 0.0098 -0.0005 -180.0009 -180.0009 -0.0013 0.0002 179.9983 -179.9949 0.0032 -0.0023 179.9997 -180.0018 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15919 0.83079 0.85228 0.67328 1.03092 0.97738 1.10780 0.11001 0.05086 0.40326 1.16022 0.82972 0.93384 0.85534 0.86783 1.02901 0.89933 0.02252 0.17979 0.26886 1.16003 0.82993 0.91860 0.77742 1.10630 0.89292 0.85663 0.21491 0.02913 0.28202 1.16028 0.82971 0.94035 0.83636 0.99826 0.92119 0.85486 0.16345 0.11666 0.28000 1.17425 0.81411 0.76892 0.22044 0.81409 0.97661 0.84539 -0.08730 -0.19948 0.19592 1.17430 0.81411 0.75147 0.51772 0.93755 0.92789 0.78705 0.08086 0.11631 0.24499 1.17431 0.81408 0.75317 0.53876 0.93834 0.94191 0.76418 0.06092 0.16059 0.21853 1.17438 0.81410 0.75689 0.52061 0.92423 0.94723 0.75322 0.01360 0.09336 0.23231 1.17439 0.81410 0.75739 0.51913 0.92749 0.94706 0.74838 -0.00441 0.08383 0.23566 1.17438 0.81413 0.75809 0.51981 0.95276 0.91913 0.75224 0.15154 -0.03645 0.23348 1.17427 0.81426 0.78582 0.39183 0.85601 0.94044 0.84113 0.11098 0.09778 0.19476 0.52008 0.24729 0.51235 0.19567 0.51870 0.24059 0.51841 0.23732 0.51900 0.23726 0.50921 0.21360 -6.1611 2.3718 -0.0037 6.6018 -75.8123 -57.0701 -65.6087 3.8959 0.0113 0.0094 -9.6486 9.0936 0.5550 3.8959 0.0113 0.0094 -107.9813 8.4827 0.0145 -15.7632 1.8212 -0.0190 11.3664 -1.9216 -0.0178 -0.0059 -2008.9649 -389.2445 -67.2525 -6.6409 0.2392 16.3019 0.0183 -0.0237 -0.0199 -378.6235 -337.0146 -92.2991 0.0711 -0.0046 -2.5469 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:10,8,9,6,7,11,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:s1;;s2s3;s1;s5;s5;s6;s7;s8s9;s1s3;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.414776 0.000000 2.234791 2.272861 0.000000 2.205113 1.345464 1.419070 0.000000 1.437264 2.480117 3.645983 3.570877 0.000000 2.471782 3.768106 4.369672 4.669611 1.415055 0.000000 2.458010 2.848943 4.645975 4.165775 1.414951 2.461152 0.000000 3.756257 4.918806 5.764820 5.956931 2.438701 1.410768 2.831090 0.000000 3.744735 4.258475 5.973458 5.571428 2.435474 2.826855 1.409549 2.443792 0.000000 4.256934 5.121967 6.450095 6.339342 2.819706 2.451180 2.453426 1.413288 1.414179 0.000000 1.377505 2.257558 1.353073 2.209360 2.564368 3.062256 3.789652 4.470239 4.991055 5.273364 0.000000 2.720018 4.130070 4.130817 4.757702 2.191625 1.094633 3.457711 2.170495 3.921439 3.438421 2.778980 0.000000 2.665645 2.467554 4.601259 3.804717 2.170731 3.443637 1.092683 3.923608 2.188639 3.451489 4.038659 4.352167 0.000000 4.637395 5.889714 6.480245 6.838197 3.429364 2.169013 3.926066 1.094983 3.438602 2.180000 5.140092 2.487460 5.018548 0.000000 4.621822 4.891001 6.809308 6.234789 3.425952 3.921779 2.166542 3.437845 1.094929 2.179856 5.932775 5.016368 2.515532 4.346709 0.000000 5.351580 6.189980 7.541832 7.424486 3.914356 3.442170 3.444334 2.179239 2.181327 1.094650 6.351074 4.339714 4.358049 2.513372 2.514826 0.000000 2.192233 3.305868 2.162041 3.260933 2.961595 2.938887 4.338959 4.311029 5.355548 5.353140 1.083989 2.284190 4.798334 4.769880 6.381439 6.376601 0.000000 3.5302249 0.6959572 0.5813489 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2925 LenP2D= 10760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.82D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -488.485102712868 -488.476954088448 0.008148624420 -488.599004994051 -0.122050905603 -488.598277685812 0.000727308240 -488.630399282429 -0.032121596618 -488.632387050821 -0.001987768392 -488.632557783231 -0.000170732410 -488.632566076610 -0.000008293379 -488.632568202447 -0.000002125837 -488.632503108690 0.000065093757 -488.632503171892 -0.000000063203 -488.632503254705 -0.000000082812 -488.632503312945 -0.000000058240 -488.632503319216 -0.000000006271 -488.632503319810 -0.000000000593 -488.632503319843 -0.000000000033 -488.632503319856 -0.000000000013 -488.632503320 17 4.872949397927e+02 -2.242471016067e+03 7.138594452267e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29192023. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.42395445e+00 9.33145472e-01 -1.45870474e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.012395971 0.028636263 0.000110514 0.008036853 -0.035846861 -0.000003392 0.035986492 0.009946087 -0.000122794 0.035151287 -0.030949463 0.000097124 -0.021078727 -0.002987827 -0.000204284 -0.004076891 0.015035143 0.000035029 -0.002212484 -0.018904569 -0.000000122 -0.003464221 0.006081997 0.000015957 -0.002985721 -0.004582844 0.000038016 -0.015601836 -0.000231545 -0.000001050 -0.019497634 0.029043122 0.000026481 0.005796352 0.003877676 0.000021142 0.007663755 -0.000544500 0.000010373 -0.002125305 0.005427081 0.000006109 -0.001946248 -0.005432105 -0.000009678 -0.006293176 0.000141740 -0.000013110 -0.000956525 0.001290603 -0.000006315 0.035986492 0.013085069 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -488.644862633219 -488.644920194057 -0.000057560837 -488.644908299183 0.000011894874 -488.644923273074 -0.000014973891 -488.644923636540 -0.000000363465 -488.644923679837 -0.000000043297 -488.644923682778 -0.000000002941 -488.644923684612 -0.000000001834 -488.644923684645 -0.000000000033 -488.644923684670 -0.000000000025 -488.644923684657 0.000000000013 -488.644923685 11 4.864543798251e+02 -2.218242452821e+03 7.023798571256e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=29190099. IVT= 64700 IEndB= 64700 NGot= 402653184 MDV= 374437229 LenX= 374437229 LenY= 374421904 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.121775 -14.083370 -14.069929 -14.044922 -9.995627 -9.989446 -9.943842 -9.938163 -9.935421 -9.935090 -9.933961 -1.056697 -0.895768 -0.831783 -0.803874 -0.717219 -0.709772 -0.626584 -0.625228 -0.568282 -0.565532 -0.527758 -0.470226 -0.461043 -0.454014 -0.430907 -0.418049 -0.405760 -0.365052 -0.349956 -0.339419 -0.319442 -0.313999 -0.285976 -0.261839 -0.257406 -0.246736 -0.241846 -0.101610 -0.070183 -0.051052 -0.032665 0.044523 0.073515 0.077563 0.087468 0.103462 0.109273 0.120568 0.131887 0.139768 0.165268 0.171583 0.194032 0.224573 0.228195 0.235847 0.247626 0.263281 0.265984 0.281785 0.301045 0.306771 0.321017 0.329624 0.336966 0.356086 0.361997 0.362993 0.368544 0.386317 0.391011 0.405013 0.409172 0.432680 0.449142 0.450142 0.468668 0.469883 0.473364 0.507215 0.539548 0.559702 0.580434 0.595547 0.600223 0.600897 0.613782 0.630217 0.645421 0.691981 0.733254 0.780424 0.836670 0.878224 0.884276 0.917098 0.938968 0.944257 0.978518 1.020323 1.037179 1.115731 1.161872 1.201052 1.258208 1.264516 1.336770 1.404117 1.411067 1.468124 22.239293 22.407747 22.513157 22.527938 22.600755 22.645930 22.739918 31.294343 31.430021 31.457168 31.481350 22.043187 22.046918 22.047391 22.046714 15.953832 15.956591 15.954895 15.955858 15.955404 15.954868 15.956089 1.903302 2.094479 2.192838 1.607612 1.783402 1.614273 1.807885 1.804565 1.616841 1.725928 1.281476 1.266065 1.540992 1.319153 1.459864 1.332154 1.196337 1.105417 1.410220 1.474851 1.799107 1.460315 1.608221 2.228382 1.150759 2.154929 1.416076 1.820392 1.446629 2.077036 1.836987 1.883919 1.930284 1.806290 1.919275 1.686745 1.271186 1.294712 1.918093 1.719308 1.530723 1.980880 1.074305 2.051949 1.271807 1.381954 1.632272 1.525594 1.286422 1.632645 1.823362 1.336159 1.956298 1.389015 1.963252 1.824706 1.539484 1.847058 1.873670 2.024858 1.520323 2.482527 2.186355 2.232881 1.501398 2.712590 1.962928 2.092382 2.288094 1.986685 1.986382 2.120753 2.257108 1.819023 3.352075 1.897957 2.044007 1.916174 2.306078 2.571752 2.237777 2.279524 2.507665 2.894090 2.773822 2.732072 2.733702 2.807692 2.984511 3.022612 2.674483 2.589629 3.397793 2.806031 2.864166 2.940337 3.661565 3.934279 3.807910 3.022936 57.410187 57.400947 57.408832 57.406147 57.392875 57.396232 57.381672 80.111243 80.060311 80.085394 80.034404 4.864543798251D+02 PT362.400S 2017-07-11T15:44:29.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N C C C C C C C H H H H H H -0.195764 -0.046451 -0.067898 -0.101114 0.477059 -0.352234 -0.364797 -0.229924 -0.203006 -0.239108 -0.207276 0.232631 0.291978 0.240707 0.244263 0.243746 0.277188 0.00000 -9.98945 -9.94384 -9.93816 -9.93542 -9.93509 -9.93396 -1.05670 -0.89577 -0.83178 -0.80387 -0.71722 -0.70977 -0.62658 -0.62523 -0.56828 -0.56553 -0.52776 -0.47023 -0.46104 -0.45401 -0.43091 -0.41805 -0.40576 -0.36505 -0.34996 -0.33942 -0.31944 -0.31400 -0.28598 -0.26184 -0.25741 -0.24674 -0.24185 -0.10161 -0.07018 -0.05105 -0.03266 0.04452 0.07352 0.07756 0.08747 0.10346 0.10927 0.12057 0.13189 0.13977 0.16527 0.17158 0.19403 0.22457 0.22820 0.23585 0.24763 0.26328 0.26598 0.28179 0.30105 0.30677 0.32102 0.32962 0.33697 0.35609 0.36200 0.36299 0.36854 0.38632 0.39101 0.40501 0.40917 0.43268 0.44914 0.45014 0.46867 0.46988 0.47336 0.50721 0.53955 0.55970 0.58043 0.59555 0.60022 0.60090 0.61378 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.15934 0.83078 0.84801 0.73088 1.00111 0.95205 1.09494 0.13619 0.07964 0.41110 1.16040 0.82961 0.94419 0.86964 0.85908 0.98344 0.89200 0.02694 0.18983 0.28589 1.16019 0.82983 0.92544 0.81839 1.08167 0.86156 0.85589 0.23499 0.04247 0.29536 1.16043 0.82961 0.94957 0.85778 0.96908 0.91354 0.84290 0.15040 0.13222 0.28521 1.17436 0.81415 0.76776 0.28624 0.78111 0.96524 0.83590 -0.09217 -0.20260 0.20479 1.17435 0.81413 0.75139 0.53361 0.92627 0.91917 0.78161 0.07942 0.11217 0.24891 1.17436 0.81410 0.75398 0.55504 0.93260 0.93113 0.75875 0.06015 0.14888 0.22293 1.17442 0.81414 0.75712 0.53020 0.91422 0.93968 0.74958 0.00997 0.08505 0.23667 1.17442 0.81414 0.75693 0.53284 0.91743 0.94051 0.74489 -0.00447 0.08156 0.23923 1.17442 0.81417 0.75744 0.53409 0.94552 0.90765 0.74907 0.14652 -0.02959 0.23821 1.17436 0.81433 0.78800 0.39877 0.83927 0.93687 0.82166 0.09205 0.09040 0.20451 0.51531 0.25454 0.50879 0.19875 0.51455 0.24938 0.51432 0.24639 0.51457 0.24602 0.50673 0.21511 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N C C C C C C C H H H H H H -0.244033 -0.041018 -0.105778 -0.090733 0.465213 -0.341030 -0.351910 -0.211055 -0.197481 -0.237503 -0.160216 0.230152 0.292455 0.236074 0.239288 0.239414 0.278161 0.00000 -2.40778903e+00 9.67716516e-01 -1.84192181e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1200 2.4597 -0.0047 6.5958 -75.4619 -56.8674 -66.3557 4.0580 -0.0066 0.0087 -9.2336 9.3610 -0.1274 4.0580 -0.0066 0.0087 -113.4500 10.4491 0.0309 -15.2954 2.5493 -0.0162 11.0709 -1.7390 -0.0165 -0.0133 -2106.4438 -401.1635 -68.7113 -2.1457 -0.1588 24.7462 0.0211 -0.1666 -0.0235 -393.7708 -356.0542 -95.1961 0.0486 -0.0866 -0.6625 0 -488.6449237 3.016E-9 7.006E-4 -6.8649247,6.9596395,-0.0947148,3.0170383,-0.0049289,0.0064659 C01 [X(C7H6N4)] -2.407789 0.9677165 -0.0018419 @ -0.000684660 0.002205116 0.000042532 0.002686937 -0.001752381 -0.000237180 0.000122669 0.000533887 -0.000291469 -0.002526264 -0.000319336 0.000337906 0.001101434 -0.000132539 0.000011417 0.000037013 -0.000132839 0.000001314 0.000123207 0.000181612 -0.000005758 -0.000048478 0.000321914 -0.000003313 -0.000101057 -0.000366740 0.000003678 -0.000112981 -0.000017665 -0.000000920 -0.000529127 -0.000624677 0.000132151 -0.000046007 0.000119379 0.000000181 -0.000120801 -0.000107565 -0.000000666 -0.000019010 -0.000022694 0.000000164 -0.000044782 0.000018997 -0.000000052 -0.000074533 -0.000026538 -0.000000292 0.000236443 0.000122071 0.000010308 140.1017 AuxInfo=1/0/N:10,8,9,6,7,11,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:s1;;s2s3;s1;s5;s5;s6;s7;s8s9;s1s3;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000138477 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H6N4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.1017 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:s1;;s2s3;s1;s5;s5;s6;s7;s8s9;s1s3;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29996.inp" -scrdir="/scratch/" chk=000138477-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 000138477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002686 0.000701 0.008990 0.002448 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.737119e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 540.7633093174 122 288 122 38 38 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:10,8,9,6,7,11,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:s1;;s2s3;s1;s5;s5;s6;s7;s8s9;s1s3;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 0.000000 1.414776 0.000000 2.234791 2.272860 0.000000 2.205114 1.345465 1.419070 0.000000 1.437264 2.480116 3.645983 3.570877 0.000000 2.471781 3.768106 4.369671 4.669610 1.415055 0.000000 2.458009 2.848942 4.645975 4.165774 1.414950 2.461151 0.000000 3.756257 4.918806 5.764819 5.956932 2.438702 1.410768 2.831090 0.000000 3.744734 4.258475 5.973458 5.571428 2.435473 2.826855 1.409550 2.443792 0.000000 4.256934 5.121967 6.450095 6.339342 2.819707 2.451180 2.453427 1.413288 1.414180 0.000000 1.377505 2.257557 1.353073 2.209360 2.564368 3.062256 3.789651 4.470239 4.991055 5.273365 0.000000 2.720018 4.130070 4.130817 4.757702 2.191626 1.094633 3.457711 2.170495 3.921439 3.438421 2.778981 0.000000 2.665645 2.467554 4.601259 3.804716 2.170730 3.443637 1.092683 3.923608 2.188639 3.451490 4.038659 4.352167 0.000000 4.637395 5.889713 6.480245 6.838197 3.429364 2.169012 3.926066 1.094983 3.438602 2.180000 5.140092 2.487459 5.018548 0.000000 4.621822 4.891000 6.809307 6.234789 3.425951 3.921778 2.166542 3.437845 1.094930 2.179857 5.932775 5.016368 2.515532 4.346709 0.000000 5.351579 6.189980 7.541831 7.424486 3.914356 3.442170 3.444334 2.179240 2.181327 1.094649 6.351074 4.339714 4.358049 2.513373 2.514827 0.000000 2.192233 3.305868 2.162042 3.260934 2.961595 2.938887 4.338958 4.311029 5.355548 5.353140 1.083989 2.284190 4.798334 4.769880 6.381439 6.376601 0.000000 C7H6N4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.1017 AuxInfo=1/0/N:10,8,9,6,7,11,5,3,4,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,9.2,10.2/rA:17NN2N2N2C3C3C3C3C3C3C3HHHHHH/rB:s1;;s2s3;s1;s5;s5;s6;s7;s8s9;s1s3;s6;s7;s8;s9;s10;s11;/rC:;;;;;;;;;;;;;;;;; 3.5302256 0.6959573 0.5813490 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 16180 LenC2= 2925 LenP2D= 10760. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 122 RedAO= T EigKep= 8.82D-04 NBF= 122 NBsUse= 122 1.00D-06 EigRej= -1.00D+00 NBFU= 122 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 120 120 120 120 120 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -488.501791091484 -488.471204833688 0.030586257796 -488.608720581427 -0.137515747740 -488.606622566319 0.002098015109 -488.639781564565 -0.033158998246 -488.644504726851 -0.004723162286 -488.644936837943 -0.000432111092 -488.644952188904 -0.000015350961 -488.644957775085 -0.000005586180 -488.644924036672 0.000033738413 -488.644923958737 0.000000077935 -488.644924172045 -0.000000213309 -488.644924202284 -0.000000030239 -488.644924216304 -0.000000014019 -488.644924217463 -0.000000001160 -488.644924217618 -0.000000000155 -488.644924217615 0.000000000003 -488.644924217631 -0.000000000016 -488.644924218 18 4.864543840319e+02 -2.218242494667e+03 7.023798771003e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=29190299. IVT= 64900 IEndB= 64900 NGot= 939524096 MDV= 911307941 LenX= 911307941 LenY= 911292616 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523800 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=29181871. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 7503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.91D-15 1.85D-09 XBig12= 3.71D+02 1.46D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.91D-15 1.85D-09 XBig12= 1.25D+02 3.11D+00. 51 vectors produced by pass 2 Test12= 5.91D-15 1.85D-09 XBig12= 6.96D-01 1.30D-01. 51 vectors produced by pass 3 Test12= 5.91D-15 1.85D-09 XBig12= 5.18D-04 2.84D-03. 44 vectors produced by pass 4 Test12= 5.91D-15 1.85D-09 XBig12= 1.34D-07 5.85D-05. 10 vectors produced by pass 5 Test12= 5.91D-15 1.85D-09 XBig12= 1.04D-11 4.72D-07. 2 vectors produced by pass 6 Test12= 5.91D-15 1.85D-09 XBig12= 9.85D-16 3.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 260 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 153.021 -0.663 102.198 -0.004 0.001 39.437 306.837 0.154 232.979 -0.014 0.019 59.010 (Enter /mnt/data/applications/G09/g09/l716.exe) PT454.500S 2017-07-12T14:41:16.000+02:00 -14.12177 -14.08337 -14.06993 -14.04492 -9.99563 -9.98945 -9.94384 -9.93816 -9.93542 -9.93509 -9.93396 -1.05670 -0.89577 -0.83178 -0.80387 -0.71722 -0.70977 -0.62658 -0.62523 -0.56828 -0.56553 -0.52776 -0.47023 -0.46104 -0.45401 -0.43091 -0.41805 -0.40576 -0.36505 -0.34996 -0.33942 -0.31944 -0.31400 -0.28598 -0.26184 -0.25741 -0.24674 -0.24185 -0.10161 -0.07018 -0.05105 -0.03266 0.04452 0.07351 0.07756 0.08747 0.10346 0.10927 0.12057 0.13189 0.13977 0.16527 0.17158 0.19403 0.22457 0.22820 0.23585 0.24763 0.26328 0.26599 0.28179 0.30105 0.30677 0.32102 0.32962 0.33697 0.35609 0.36200 0.36299 0.36855 0.38632 0.39101 0.40501 0.40917 0.43268 0.44914 0.45014 0.46867 0.46988 0.47336 0.50722 0.53955 0.55970 0.58044 0.59555 0.60022 0.60090 0.61378 0.63022 0.64542 0.69198 0.73326 0.78042 0.83667 0.87822 0.88428 0.91710 0.93897 0.94426 0.97852 1.02032 1.03718 1.11573 1.16187 1.20105 1.25821 1.26452 1.33677 1.40412 1.41107 1.46812 22.23929 22.40775 22.51316 22.52794 22.60076 22.64593 22.73992 31.29434 31.43002 31.45717 31.48135 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 N N N N C C C C C C C H H H H H H -0.244026 -0.041020 -0.105778 -0.090734 0.465214 -0.341023 -0.351919 -0.211058 -0.197479 -0.237504 -0.160218 0.230150 0.292455 0.236075 0.239288 0.239415 0.278161 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 N N N N C C C C C C C -0.244026 -0.041020 -0.105778 -0.090734 0.465214 -0.110873 -0.059463 0.025017 0.041809 0.001911 0.117943 0.00000 2.41182857e+00 9.57608472e-01 1.51860125e-03 1.53020992e+02 -6.63203146e-01 1.02197855e+02 -4.30288564e-03 8.39938025e-04 3.94368401e+01 -32.3157 -13.4399 -0.0009 -0.0009 -0.0008 2.5125 6.7620 112.6474 174.5640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -30.6056 112.6213 174.5548 276.6921 351.5945 400.9288 431.4193 506.3713 611.7859 646.0737 669.8346 678.0261 693.2021 770.6779 793.1908 841.8955 846.8582 914.1531 926.8844 978.0792 981.2676 987.7222 999.4246 1003.8927 1030.2266 1081.1384 1102.3140 1146.0475 1177.3824 1194.2967 1198.6775 1321.1330 1344.1035 1388.0540 1394.0525 1453.9731 1490.9253 1601.8138 1611.8973 3139.0032 3147.6243 3159.5186 3173.5489 3188.0592 3277.7448 4.7405 6.1895 5.6184 5.3301 7.9575 2.8311 5.7316 3.3195 6.4651 2.8779 12.0061 6.4813 2.0978 1.6849 1.5676 1.2559 7.5829 8.6050 1.4072 9.4004 1.3724 6.4701 10.0220 1.3266 2.0586 1.6313 5.8435 1.9250 1.0648 1.1279 3.2289 1.7922 2.3141 6.1786 5.3138 2.3860 2.5745 6.7719 6.0682 1.0855 1.0892 1.0944 1.0991 1.0971 1.1001 0.0026 0.0463 0.1009 0.2404 0.5796 0.2681 0.6285 0.5015 1.4257 0.7078 3.1738 1.7555 0.5939 0.5896 0.5811 0.5245 3.2041 4.2368 0.7123 5.2984 0.7786 3.7191 5.8980 0.7877 1.2873 1.1235 4.1835 1.4897 0.8696 0.9478 2.7334 1.8430 2.4632 7.0138 6.0844 2.9718 3.3718 10.2373 9.2894 6.3019 6.3581 6.4366 6.5218 6.5700 6.9639 3.5808 1.3256 4.5878 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