Gaussian 09 GINC-KIMIK2063 CBGUSER 000266202 EM64L-G09RevD.01 4-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 167.53269999999998 0 1 AuxInfo=1/0/N:11,7,9,8,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:16ClO1N2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s5s7;s1s4s7;s3s4s6;s2s7;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31835.inp" -scrdir="/scratch/" chk=000266202.chk nprocshared=4 mem=3GB #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 000266202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 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 3 0 2 2 2 2 0 0 0 0 0 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 3 3 4 4 5 5 5 6 6 6 7 7 7 11 9 11 8 10 9 10 8 13 14 10 15 16 8 9 11 12 1.7273 1.2244 1.3885 1.3726 1.338 1.411 1.3612 1.0096 1.0305 1.3696 1.0095 1.0086 1.444 1.4116 1.4572 1.1004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 8 8 13 10 10 15 8 8 9 3 3 5 1 1 4 3 3 4 2 2 7 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 10 13 14 14 15 16 16 9 11 11 5 7 7 4 7 7 4 6 6 7 12 12 116.916 115.9862 120.9622 120.1278 118.91 120.4302 120.5286 119.0389 115.4279 121.1092 123.4629 116.1783 121.7542 122.0675 115.6242 119.2999 125.0759 124.8397 118.6826 116.4777 122.35 119.9588 117.6912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 8 8 10 10 9 9 13 13 14 14 15 15 16 16 9 9 11 11 8 8 11 11 8 8 9 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 10 10 9 9 10 10 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 5 7 4 6 1 7 3 6 3 7 3 7 3 4 3 4 3 5 3 5 1 4 1 4 2 12 2 12 179.9964 0.0059 -0.0899 179.8553 179.9953 -0.0281 0.1015 -179.8448 0.0328 -179.9767 179.9425 -0.067 179.7531 -0.2971 0.3044 -179.7458 0.0572 -179.9328 -179.9296 0.0804 179.9302 -0.0456 -0.0833 179.9409 -0.0599 179.9507 179.9544 -0.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 3240 NPrTT= 16535 LenC2= 3023 LenP2D= 10679. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.55D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 77 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01333 0.01597 0.01619 0.01815 0.01872 0.01927 0.02079 0.02093 0.02093 0.02132 0.02161 0.02205 0.08258 0.12492 0.15048 0.16000 0.16042 0.16122 0.19985 0.23117 0.24152 0.25000 0.25000 0.25280 0.26392 0.28291 0.33838 0.34774 0.37832 0.42036 0.42576 0.43828 0.45977 0.46085 0.46216 0.46767 0.49470 0.51993 0.53607 0.55255 0.65344 0.83853 RFO step: Lambda=-9.36287630D-06. 1 2 3 0.00237257 0.00000390 0.00000000 0.00000869 0.00000783 0.00000783 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 3.47161 2.42336 2.58790 2.57198 2.50858 2.62922 2.56703 1.92559 1.95692 2.58271 1.92192 1.92137 2.76622 2.68862 2.74665 2.09495 2.03473 2.01751 2.07264 2.04115 2.16940 2.07594 2.08296 2.12428 1.98393 2.12231 2.17694 2.06067 2.13416 2.08836 2.00867 2.08088 2.19364 2.20241 2.06238 2.01840 2.16482 2.08852 2.02984 3.14134 0.00023 -0.00063 -3.14155 -3.14091 0.00009 0.00048 3.14141 0.00007 3.14119 -3.14015 0.00097 3.14110 0.00011 0.00038 -3.14061 0.00025 -3.14085 -3.14108 0.00100 3.14056 -0.00042 -0.00131 3.14089 0.00022 3.14002 -3.14108 -0.00128 -0.00058 -0.00055 0.00071 -0.00022 0.00066 -0.00002 0.00006 -0.00001 0.00004 -0.00019 0.00023 0.00027 -0.00002 -0.00018 0.00037 0.00052 0.00015 -0.00011 -0.00011 0.00027 -0.00017 0.00015 0.00001 -0.00016 0.00017 0.00055 -0.00072 0.00003 -0.00028 0.00025 0.00071 -0.00072 0.00001 0.00005 0.00018 -0.00023 0.00052 0.00013 -0.00065 0.00003 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00008 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00004 -0.00002 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00010 0.00004 -0.00011 0.00003 -0.00030 0.00012 0.00010 -0.00004 0.00025 -0.00014 0.00005 0.00005 -0.00010 0.00014 0.00006 0.00008 -0.00006 0.00003 0.00020 0.00024 -0.00007 0.00000 -0.00034 0.00033 0.00001 -0.00006 -0.00001 0.00007 0.00016 0.00034 -0.00049 -0.00005 -0.00005 0.00010 0.00016 0.00003 -0.00019 0.00016 -0.00003 -0.00013 0.00026 0.00026 -0.00062 0.00048 0.00013 0.00000 -0.00003 0.00015 0.00007 -0.00010 -0.00007 -0.00018 0.00016 -0.00084 -0.00050 -0.00001 -0.00004 0.00005 0.00002 -0.00016 -0.00051 -0.00023 -0.00059 -0.00004 0.00005 0.00004 0.00013 -0.00328 0.00189 -0.00337 0.00180 -0.00409 -0.00153 0.00148 -0.00028 0.00161 0.00006 0.00011 -0.00008 -0.00059 -0.00042 0.00039 0.00046 -0.00142 0.00003 0.00147 0.00142 0.00004 -0.00036 -0.00007 0.00222 -0.00215 0.00101 0.00030 -0.00130 0.00131 0.00017 -0.00148 0.00002 -0.00070 0.00068 0.00221 -0.00142 -0.00079 0.00050 0.00042 -0.00091 0.00131 0.00175 -0.00307 0.00039 0.00007 0.00019 -0.00039 0.00006 0.00015 -0.00030 0.00026 -0.00021 0.00010 -0.00080 -0.00049 0.00034 -0.00018 0.00025 -0.00027 -0.00019 -0.00051 -0.00017 -0.00049 0.00017 0.00007 0.00014 0.00005 0.00199 -0.00236 0.00202 -0.00233 -0.00439 -0.00141 0.00158 -0.00032 0.00186 -0.00008 0.00016 -0.00002 -0.00069 -0.00028 0.00045 0.00053 -0.00148 0.00007 0.00167 0.00166 -0.00004 -0.00037 -0.00041 0.00255 -0.00214 0.00095 0.00028 -0.00123 0.00147 0.00050 -0.00198 -0.00003 -0.00074 0.00077 0.00237 -0.00139 -0.00098 0.00065 0.00039 -0.00104 0.00160 0.00204 -0.00365 0.00087 0.00021 0.00019 -0.00042 0.00022 0.00023 -0.00041 0.00019 -0.00039 0.00026 -0.00164 -0.00099 0.00033 -0.00022 0.00029 -0.00025 -0.00035 -0.00102 -0.00041 -0.00108 0.00013 0.00012 0.00019 0.00018 -0.00129 -0.00047 -0.00136 -0.00053 3.46723 2.42195 2.58948 2.57167 2.51044 2.62914 2.56719 1.92556 1.95623 2.58242 1.92237 1.92191 2.76474 2.68869 2.74832 2.09661 2.03469 2.01714 2.07223 2.04369 2.16726 2.07689 2.08324 2.12305 1.98540 2.12282 2.17497 2.06063 2.13341 2.08914 2.01104 2.07948 2.19266 2.20306 2.06277 2.01736 2.16642 2.09056 2.02620 -3.14097 0.00044 -0.00044 3.14121 -3.14069 0.00032 0.00008 -3.14158 -0.00032 3.14145 3.14139 -0.00002 3.14143 -0.00011 0.00067 -3.14086 -0.00010 3.14131 -3.14149 -0.00008 3.14069 -0.00030 -0.00112 3.14107 -0.00108 3.13955 3.14075 -0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000718 0.000280 0.008265 0.002372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.215009e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 3 4 4 5 5 5 6 6 6 7 7 7 11 9 11 8 10 9 10 8 13 14 10 15 16 8 9 11 12 1.8371 1.2824 1.3695 1.361 1.3275 1.3913 1.3584 1.019 1.0356 1.3667 1.017 1.0167 1.4638 1.4228 1.4535 1.1086 -DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = 0.0005 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 8 9 8 8 13 10 10 15 8 8 9 3 3 5 1 1 4 3 3 4 2 2 7 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 10 10 13 14 14 15 16 16 9 11 11 5 7 7 4 7 7 4 6 6 7 12 12 116.5815 115.5945 118.7535 116.949 124.2974 118.9428 119.345 121.7122 113.6708 121.5995 124.7297 118.0675 122.2781 119.6544 115.0881 119.2254 125.6864 126.1886 118.1655 115.6459 124.035 119.6634 116.3015 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = -0.0007 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 10 10 8 8 10 10 9 9 13 13 14 14 15 15 16 16 9 9 11 11 8 8 11 11 8 8 9 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 8 8 10 10 9 9 10 10 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 5 7 4 6 1 7 3 6 3 7 3 7 3 4 3 4 3 5 3 5 1 4 1 4 2 12 2 -180.0146 0.0133 -0.0364 180.0024 -179.961 0.0054 0.0276 -180.0103 0.0042 179.9771 180.0826 0.0556 179.9716 0.0062 0.0218 -179.9435 0.014 180.0423 -179.9707 0.0576 179.9409 -0.0242 -0.0749 179.96 0.0124 179.9096 180.0294 -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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.53269999999998 AuxInfo=1/0/N:11,7,9,8,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:16ClO1N2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s5s7;s1s4s7;s3s4s6;s2s7;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.296122 0.000000 4.509100 4.252369 0.000000 2.602434 4.789426 2.467326 0.000000 5.166460 2.653944 2.334142 4.168731 0.000000 4.963789 6.334897 2.358906 2.364341 4.692901 0.000000 2.713429 2.352020 2.474517 2.440015 2.454596 4.138904 0.000000 4.021848 2.865552 1.388460 2.808327 1.361188 3.608218 1.443994 0.000000 1.727285 3.639962 2.782421 1.337989 3.685836 3.563663 1.411627 2.414180 0.000000 3.910537 4.983092 1.372573 1.411004 3.576861 1.369640 2.769743 2.353124 2.331424 0.000000 3.074186 1.224416 3.803574 3.774037 2.921077 5.596085 1.457185 2.526427 2.526762 4.226851 0.000000 2.617576 2.013865 4.668063 4.091462 4.018077 6.185978 2.196469 3.500875 2.754415 4.844401 1.100373 0.000000 6.057220 3.591510 2.521997 4.746132 1.009650 4.785654 3.372514 2.070345 4.484221 3.886051 3.930663 5.027666 0.000000 5.298254 1.912073 3.282245 4.791456 1.030508 5.623194 2.665876 2.079161 4.050767 4.423816 2.572208 3.645836 1.757077 0.000000 4.996919 7.009608 3.279317 2.540546 5.594911 1.009481 4.714389 4.421919 3.866796 2.072567 6.152341 6.602387 5.757960 6.482391 0.000000 5.892686 6.782560 2.562786 3.293905 4.804941 1.008576 4.747944 3.939425 4.394360 2.072809 6.186358 6.887344 4.682960 5.802708 1.739164 0.000000 1.1282999 0.9615223 0.5191285 -14.00884 -10.03125 -10.01301 -10.01236 -9.98603 -9.93134 -9.20209 -7.02739 -7.01437 -7.01303 -0.98266 -0.93974 -0.88014 -0.86683 -0.81618 -0.78797 -0.72455 -0.62787 -0.59887 -0.56059 -0.53451 -0.51951 -0.48318 -0.46122 -0.44707 -0.43516 -0.42089 -0.40132 -0.37356 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4.863058 2.454462 0.000000 5.258765 2.666786 2.339076 4.155544 0.000000 5.012417 6.381394 2.340164 2.334456 4.678782 0.000000 2.819837 2.417341 2.481788 2.447443 2.440436 4.126431 0.000000 4.137593 2.943990 1.369459 2.797182 1.358413 3.572356 1.463823 0.000000 1.837098 3.724618 2.770174 1.327483 3.673771 3.526505 1.422758 2.416469 0.000000 3.981028 5.033279 1.361036 1.391325 3.562052 1.366711 2.760282 2.322908 2.300819 0.000000 3.174187 1.282387 3.805540 3.783798 2.898076 5.579866 1.453466 2.546565 2.548142 4.213572 0.000000 2.670463 2.068980 4.663509 4.087312 4.001623 6.156973 2.183916 3.517618 2.760815 4.819543 1.108601 0.000000 6.152224 3.607706 2.512761 4.725285 1.018978 4.761442 3.362825 2.053122 4.468967 3.863651 3.917048 5.020306 0.000000 5.306434 1.834339 3.264118 4.721798 1.035558 5.577953 2.575729 2.047610 3.972056 4.368445 2.463471 3.549848 1.816562 0.000000 4.998093 7.044786 3.259487 2.487877 5.575117 1.017036 4.685125 4.380612 3.805906 2.060970 6.119440 6.550292 5.734257 6.421512 0.000000 5.948943 6.811462 2.526955 3.266315 4.775835 1.016748 4.726916 3.886152 4.356163 2.064866 6.159561 6.852925 4.638798 5.757478 1.776305 0.000000 1.0829553 0.9549898 0.5074776 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= 125 125 125 125 125 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 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= 3240 NPrTT= 16535 LenC2= 3017 LenP2D= 10659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.61D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -946.937763579130 -946.428908454400 0.508855124730 -946.857015279962 -0.428106825562 -947.101735819025 -0.244720539063 -947.126668971245 -0.024933152220 -947.152470128621 -0.025801157376 -947.154699406349 -0.002229277728 -947.154915429316 -0.000216022967 -947.154943179608 -0.000027750292 -947.154946952711 -0.000003773103 -947.154987119789 -0.000040167079 -947.154987017530 0.000000102260 -947.154987232009 -0.000000214479 -947.154987335641 -0.000000103633 -947.154987354074 -0.000000018433 -947.154987355014 -0.000000000940 -947.154987355065 -0.000000000051 -947.154987355071 -0.000000000006 -947.154987355079 -0.000000000008 -947.154987355 19 9.440414068051e+02 -3.571988958361e+03 1.010531226269e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.23220094e+00 7.91654534e-01 1.29407278e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 -0.014355339 -0.041055119 -0.003440443 -0.052003159 0.056951235 0.000373349 -0.000806074 -0.006201439 -0.000436824 0.012646116 0.011547100 0.001469318 -0.012164287 -0.000496850 -0.000838218 -0.006566661 -0.001680164 -0.000327359 -0.005509915 -0.000754536 -0.000413291 0.018765177 0.008162713 0.001688383 0.023909185 0.031275728 0.003450589 -0.018356614 -0.004845958 -0.001523518 0.040181201 -0.040749040 -0.000066247 0.000542405 -0.008740705 -0.000556724 0.010609582 0.004117512 0.000923093 0.002839717 -0.008057933 -0.000281799 0.000466041 -0.008276718 -0.000536236 -0.000197376 0.008804173 0.000515926 0.056951235 0.017356875 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -947.165209938420 -947.165702849909 -0.000492911489 -947.165684409410 0.000018440499 -947.165710745025 -0.000026335615 -947.165711219554 -0.000000474529 -947.165750671885 -0.000039452331 -947.165750780027 -0.000000108142 -947.165750726214 0.000000053813 -947.165750857530 -0.000000131316 -947.165750878674 -0.000000021145 -947.165750879333 -0.000000000659 -947.165750879359 -0.000000000025 -947.165750879357 0.000000000002 -947.165750879374 -0.000000000017 -947.165750879 14 9.437340154796e+02 -3.559064451660e+03 1.004202068316e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 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 -100.715000 -18.767025 -14.044446 -14.031540 -14.023296 -14.014639 -10.036623 -10.022340 -10.016983 -9.991093 -9.941753 -9.193937 -7.019630 -7.006378 -7.005377 -0.957607 -0.949282 -0.886504 -0.864927 -0.819395 -0.778508 -0.726104 -0.633339 -0.604258 -0.567394 -0.539925 -0.519521 -0.487288 -0.458981 -0.442647 -0.440450 -0.427008 -0.392311 -0.371266 -0.364920 -0.348814 -0.325044 -0.288401 -0.281472 -0.269489 -0.236663 -0.229581 -0.222607 -0.217174 -0.106167 -0.064168 -0.032615 -0.023242 0.050820 0.074953 0.083345 0.096017 0.117279 0.124895 0.149139 0.154369 0.201892 0.209469 0.225163 0.227819 0.237848 0.248226 0.274771 0.283500 0.292635 0.309530 0.330091 0.356485 0.363092 0.364164 0.368711 0.381979 0.397963 0.411533 0.440901 0.449691 0.466102 0.474601 0.476442 0.496493 0.530001 0.532862 0.540829 0.556391 0.620414 0.626071 0.661965 0.681373 0.681940 0.695862 0.717613 0.722330 0.742017 0.766708 0.776807 0.817346 0.846445 0.894230 0.914082 0.938761 0.954421 0.975969 1.032736 1.036663 1.096194 1.128330 1.177490 1.211580 1.294985 1.356256 1.440510 1.478939 1.668936 5.867606 5.901972 5.911573 8.818103 22.277855 22.416523 22.527478 22.550513 22.669045 31.425152 31.458050 31.516328 31.537324 41.520728 217.721229 137.016814 29.117813 22.045563 22.044779 22.044924 22.045444 15.958486 15.956331 15.956974 15.956051 15.953177 21.398197 20.479199 20.497147 20.497957 2.182116 2.255154 1.989653 2.009855 2.100602 2.638931 2.057177 1.870599 1.890231 1.566711 1.578930 1.711201 1.604842 1.607283 1.727706 1.575471 1.149218 2.152773 2.249124 1.375433 1.476516 1.729793 2.053956 2.330460 2.200310 1.789661 1.963520 1.736307 2.324620 1.968040 1.944279 2.864676 2.010527 1.412847 1.450814 2.239252 1.315335 1.402291 1.685451 2.048679 2.041366 1.314569 1.459737 1.203893 2.007998 1.462974 1.688260 1.478466 1.298343 1.515223 1.919721 1.451210 2.780924 1.473394 2.452410 2.154230 2.609322 2.234593 2.822702 2.375062 1.609776 2.312648 2.384408 2.020568 2.497691 2.059071 3.323334 3.078371 1.986730 2.701852 2.317484 2.570011 2.871242 2.646923 2.361263 2.699371 2.755835 2.580808 2.792093 2.612393 2.760126 2.803593 2.833335 3.013590 2.852381 3.019530 2.635103 2.931386 2.885445 2.810995 3.350213 2.526415 2.963814 3.618396 3.759293 4.041098 3.965051 5.060630 16.517676 16.556415 16.533468 34.866450 57.411304 57.400059 57.398830 57.402058 57.387405 80.071384 80.071682 80.071813 80.071259 105.844995 561.946194 9.437340154796D+02 PT429.600S Sun Mar 4 07:01:46 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N N N C C C C C H H H H H 0.039373 -0.239958 -0.119298 -0.028016 -0.615524 -0.568806 0.228950 0.189108 -0.300738 -0.002489 -0.160282 0.192864 0.326062 0.380300 0.341740 0.336713 0.00000 -14.01464 -10.03662 -10.02234 -10.01698 -9.99109 -9.94175 -9.19394 -7.01963 -7.00638 -7.00538 -0.95761 -0.94928 -0.88650 -0.86493 -0.81940 -0.77851 -0.72610 -0.63334 -0.60426 -0.56739 -0.53992 -0.51952 -0.48729 -0.45898 -0.44265 -0.44045 -0.42701 -0.39231 -0.37127 -0.36492 -0.34881 -0.32504 -0.28840 -0.28147 -0.26949 -0.23666 -0.22958 -0.22261 -0.21717 -0.10617 -0.06417 -0.03261 -0.02324 0.05082 0.07495 0.08334 0.09602 0.11728 0.12489 0.14914 0.15437 0.20189 0.20947 0.22516 0.22782 0.23785 0.24823 0.27477 0.28350 0.29264 0.30953 0.33009 0.35648 0.36309 0.36416 0.36871 0.38198 0.39796 0.41153 0.44090 0.44969 0.46610 0.47460 0.47644 0.49649 0.53000 0.53286 0.54083 0.55639 0.62041 0.62607 0.66196 0.68137 0.68194 0.69586 0.71761 0.72233 0.74202 0.76671 0.77681 0.81735 0.84644 0.89423 0.91408 0.93876 0.95442 0.97597 1.03274 1.03666 1.09619 1.12833 1.17749 1.21158 1.29499 1.35626 1.44051 1.47894 1.66894 5.86761 5.90197 5.91157 8.81810 22.27785 22.41652 22.52748 22.55051 22.66904 31.42515 31.45805 31.51633 31.53732 41.52073 217.72123 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 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|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 -100.71500 -18.76702 -14.04445 -14.03154 -14.02330 -14.01464 -10.03662 -10.02234 -10.01698 -9.99109 -9.94175 -9.19394 -7.01963 -7.00638 -7.00538 -0.95761 -0.94928 -0.88650 -0.86493 -0.81940 -0.77851 -0.72610 -0.63334 -0.60426 -0.56739 -0.53992 -0.51952 -0.48729 -0.45898 -0.44265 -0.44045 -0.42701 -0.39231 -0.37127 -0.36492 -0.34881 -0.32504 -0.28840 -0.28147 -0.26949 -0.23666 -0.22958 -0.22261 -0.21717 -0.10617 -0.06417 -0.03261 -0.02324 0.05082 0.07495 0.08334 0.09602 0.11728 0.12489 0.14914 0.15437 0.20189 0.20947 0.22516 0.22782 0.23785 0.24823 0.27477 0.28350 0.29264 0.30953 0.33009 0.35648 0.36309 0.36416 0.36871 0.38198 0.39796 0.41153 0.44090 0.44969 0.46610 0.47460 0.47644 0.49649 0.53000 0.53286 0.54083 0.55639 0.62041 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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 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 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 N 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 0.74385 1.22399 0.97501 1.00977 1.09456 0.91597 1.80118 1.78432 1.80159 0.22721 0.22880 0.22777 0.90517 0.68778 0.90425 0.91299 0.61540 0.96133 1.13253 0.85920 0.97085 0.88014 1.22439 1.15523 0.98638 0.38312 0.29938 0.38969 1.15963 0.83047 0.87662 0.72071 0.94442 1.08046 0.94335 -0.01247 0.23425 0.32062 1.15965 0.83042 0.87990 0.71900 1.00365 1.03337 0.92423 0.01511 0.13851 0.30157 1.15911 0.83123 0.82590 0.75896 1.03293 0.96707 1.14324 0.21858 0.18802 0.49248 1.15907 0.83133 0.82588 0.72667 0.95998 1.01210 1.18117 0.17728 0.18823 0.51120 1.17419 0.81414 0.74408 0.37113 0.90792 0.86813 0.88459 -0.09399 -0.18969 0.26759 1.17448 0.81404 0.78169 0.26657 0.87887 0.89633 0.75383 -0.00218 0.07597 0.17700 1.17449 0.81398 0.75327 0.67971 0.90989 0.81899 0.77998 0.10799 0.02458 0.22700 1.17446 0.81434 0.78769 0.23031 0.87110 0.87671 0.77776 0.00019 0.27841 0.18414 1.17459 0.81396 0.78734 0.48511 0.89792 0.92598 0.67593 0.10707 0.11264 0.17171 0.50970 0.29021 0.48745 0.18460 0.45872 0.15788 0.48566 0.16859 0.48674 0.17279 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N N N C C C C C H H H H H -0.020958 -0.280911 -0.098060 -0.005397 -0.617515 -0.572907 0.251913 0.183407 -0.289882 0.004897 -0.152258 0.200100 0.327952 0.383397 0.345753 0.340469 0.00000 1.48902122e+00 8.68374410e-01 1.48913930e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7847 2.2072 0.3785 4.3976 -63.8255 -67.5877 -71.9715 3.7482 0.4699 0.3729 3.9694 0.2072 -4.1766 3.7482 0.4699 0.3729 120.9013 86.9750 17.7345 -9.1413 8.6966 12.6048 -0.1093 13.8172 7.9816 -1.1557 -1155.5131 -1054.5285 -84.5599 57.1380 -30.6090 -24.4964 -33.5579 -41.9554 -39.6901 -389.7194 -248.0954 -215.8612 -5.4988 -11.2751 -3.4712 0 -947.1657509 4.202E-9 3.925E-4 2.951138,0.1540567,-3.1051947,2.7867173,0.3493344,0.2772272 C01 [X(C5H5Cl1N4O1)] 1.4890212 0.8683744 0.1489139 @ -0.000179115 0.000692393 0.000033404 0.000213763 -0.000528529 0.000079305 0.000745148 -0.000350100 0.000002967 0.000786766 0.000246550 0.000042969 0.000014185 -0.000204645 0.000014951 -0.000630170 -0.000326972 -0.000060263 0.000582985 -0.000039597 0.000078258 -0.000697200 0.000092934 -0.000010738 -0.000631157 -0.000874875 -0.000073708 -0.000002325 0.000500728 0.000062249 -0.000731731 0.001092354 -0.000148389 0.000154940 -0.000616631 0.000007114 -0.000029522 0.000002590 0.000000144 -0.000057573 0.000225097 -0.000065066 0.000263835 -0.000109377 0.000009870 0.000197169 0.000198078 0.000026930 167.53269999999998 AuxInfo=1/0/N:11,7,9,8,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:16ClO1N2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s5s7;s1s4s7;s3s4s6;s2s7;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000266202 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C5H5ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.53269999999998 0 1 AuxInfo=1/0/N:11,7,9,8,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:16ClO1N2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s5s7;s1s4s7;s3s4s6;s2s7;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24199.inp" -scrdir="/scratch/" chk=000266202-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 000266202 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 14 14 14 14 12 12 12 12 12 1 1 1 1 1 34.9688527 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 3 0 2 2 2 2 0 0 0 0 0 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| 0.001056 0.000392 0.007809 0.002822 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -8.873396e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 663.9626618424 128 296 128 44 44 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 0 167.53269999999998 AuxInfo=1/0/N:11,7,9,8,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:16ClO1N2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s5s7;s1s4s7;s3s4s6;s2s7;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 4.450326 0.000000 4.606179 4.312246 0.000000 2.684255 4.863058 2.454462 0.000000 5.258764 2.666785 2.339076 4.155543 0.000000 5.012417 6.381393 2.340163 2.334456 4.678781 0.000000 2.819836 2.417340 2.481788 2.447443 2.440435 4.126431 0.000000 4.137592 2.943990 1.369459 2.797181 1.358412 3.572355 1.463822 0.000000 1.837098 3.724619 2.770174 1.327482 3.673771 3.526504 1.422758 2.416468 0.000000 3.981027 5.033279 1.361036 1.391324 3.562052 1.366710 2.760282 2.322908 2.300818 0.000000 3.174188 1.282386 3.805540 3.783798 2.898076 5.579866 1.453467 2.546565 2.548142 4.213572 0.000000 2.670463 2.068980 4.663509 4.087311 4.001622 6.156972 2.183916 3.517618 2.760815 4.819543 1.108601 0.000000 6.152223 3.607704 2.512761 4.725284 1.018978 4.761442 3.362824 2.053122 4.468967 3.863651 3.917047 5.020305 0.000000 5.306434 1.834338 3.264117 4.721797 1.035558 5.577953 2.575729 2.047610 3.972056 4.368445 2.463470 3.549848 1.816561 0.000000 4.998092 7.044786 3.259487 2.487877 5.575117 1.017036 4.685125 4.380611 3.805906 2.060969 6.119440 6.550291 5.734257 6.421511 0.000000 5.948942 6.811461 2.526954 3.266315 4.775834 1.016748 4.726916 3.886151 4.356163 2.064865 6.159561 6.852924 4.638797 5.757477 1.776306 0.000000 C5H5ClN4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.53269999999998 AuxInfo=1/0/N:11,7,9,8,10,1,5,6,4,3,2/CRV:1.3,2.3,3.3,4.3,5.3,9.2,10.2,11.1/rA:16ClO1N2N2NNC3C3C3C3C3HHHHH/rB:;;;;;;s3s5s7;s1s4s7;s3s4s6;s2s7;s11;s5;s5;s6;s6;/rC:;;;;;;;;;;;;;;;; 1.0829555 0.9549899 0.5074777 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= 3240 NPrTT= 16535 LenC2= 3017 LenP2D= 10659. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.61D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 125 125 125 125 125 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -946.954795056197 -946.129472027910 0.825323028286 -946.796998944693 -0.667526916782 -947.098075182957 -0.301076238265 -947.130545579476 -0.032470396519 -947.161734198385 -0.031188618909 -947.164820218400 -0.003086020015 -947.165504790093 -0.000684571693 -947.165558997923 -0.000054207830 -947.165565994779 -0.000006996856 -947.165568510450 -0.000002515670 -947.165709945572 -0.000141435123 -947.165709869174 0.000000076398 -947.165709973098 -0.000000103924 -947.165710151571 -0.000000178473 -947.165710172555 -0.000000020984 -947.165710173583 -0.000000001028 -947.165710173615 -0.000000000033 -947.165710173642 -0.000000000027 -947.165710173623 0.000000000019 -947.165710174 20 9.437340822315e+02 -3.559064645515e+03 1.004202191268e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 8256 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163167. 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= 8256 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= 7.25D-15 1.96D-09 XBig12= 5.58D+02 1.92D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 1.45D+02 2.28D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 7.15D-01 1.39D-01. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 9.80D-04 5.42D-03. 45 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 3.95D-07 9.29D-05. 10 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 4.18D-11 7.35D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 8.07D-15 1.23D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 249 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 101.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.051 -4.187 119.139 0.003 -0.011 37.509 358.679 -41.447 249.545 0.014 -0.022 53.557 (Enter /mnt/data/applications/G09/g09/l716.exe) PT398.200S Sun Mar 4 07:03:36 2018 -100.71501 -18.76703 -14.04444 -14.03154 -14.02329 -14.01463 -10.03661 -10.02234 -10.01698 -9.99110 -9.94175 -9.19394 -7.01964 -7.00639 -7.00539 -0.95761 -0.94928 -0.88650 -0.86492 -0.81939 -0.77851 -0.72610 -0.63334 -0.60425 -0.56739 -0.53992 -0.51952 -0.48728 -0.45898 -0.44265 -0.44045 -0.42700 -0.39231 -0.37127 -0.36492 -0.34881 -0.32505 -0.28840 -0.28147 -0.26949 -0.23666 -0.22958 -0.22261 -0.21718 -0.10617 -0.06417 -0.03262 -0.02324 0.05083 0.07495 0.08335 0.09602 0.11727 0.12490 0.14913 0.15438 0.20188 0.20950 0.22522 0.22782 0.23785 0.24825 0.27477 0.28355 0.29262 0.30956 0.33006 0.35649 0.36309 0.36416 0.36870 0.38199 0.39798 0.41153 0.44089 0.44969 0.46610 0.47462 0.47644 0.49648 0.52999 0.53284 0.54081 0.55638 0.62042 0.62607 0.66194 0.68139 0.68191 0.69589 0.71761 0.72239 0.74202 0.76671 0.77682 0.81733 0.84644 0.89423 0.91408 0.93878 0.95441 0.97599 1.03273 1.03667 1.09620 1.12829 1.17747 1.21157 1.29499 1.35625 1.44054 1.47896 1.66892 5.86764 5.90200 5.91161 8.81811 22.27786 22.41653 22.52748 22.55051 22.66905 31.42516 31.45805 31.51634 31.53733 41.52072 217.72122 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O N N N N C C C C C H H H H H -0.020930 -0.280895 -0.098126 -0.005388 -0.617504 -0.572958 0.251964 0.183455 -0.289949 0.004996 -0.152328 0.200091 0.327949 0.383407 0.345748 0.340469 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O N N N N C C C C C -0.020930 -0.280895 -0.098126 -0.005388 0.093852 0.113259 0.251964 0.183455 -0.289949 0.004996 0.047764 0.00000 -1.57205901e+00 -7.22232980e-01 1.95426879e-03 1.49050608e+02 -4.18721189e+00 1.19138916e+02 2.64395113e-03 -1.08762573e-02 3.75092733e+01 -11.3687 -8.1121 0.0016 0.0017 0.0032 7.8811 77.2731 160.6100 199.9278 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 77.2728 160.6088 199.9270 211.4479 226.2502 265.5270 319.1666 337.7156 368.5563 413.3682 491.9888 523.6648 553.8678 574.4889 589.9595 628.0986 630.8365 712.9295 760.2395 776.0889 853.7377 857.4519 944.5495 956.6589 1003.3935 1165.5809 1256.3679 1305.6292 1347.1133 1366.7728 1430.3966 1439.2018 1498.6889 1558.6419 1591.5036 1599.8611 1623.1871 2998.9303 3279.5486 3554.1520 3620.9284 3712.9911 6.0785 6.8614 6.3061 12.8942 6.5134 5.3624 2.7062 3.4329 10.7972 7.2164 3.7103 1.2245 1.0811 7.8147 1.7730 2.4368 6.4294 8.6231 6.2146 6.3942 1.1619 6.9048 5.5942 1.7093 1.8325 2.0310 4.7518 3.9535 7.6982 1.6030 2.9209 3.4883 3.0303 3.8091 1.6408 5.1252 2.1644 1.0879 1.0628 1.0445 1.0903 1.1061 0.0214 0.1043 0.1485 0.3397 0.1964 0.2228 0.1624 0.2307 0.8641 0.7265 0.5291 0.1978 0.1954 1.5196 0.3636 0.5664 1.5075 2.5823 2.1163 2.2691 0.4990 2.9910 2.9406 0.9217 1.0870 1.6257 4.4191 3.9708 8.2309 1.7643 3.5211 4.2570 4.0102 5.4521 2.4486 7.7291 3.3599 5.7648 6.7348 7.7737 8.4224 8.9845 0.4577 1.9797 0.6153 1.5814 16.8179 1.7102 6.4899 25.1802 11.4234 3.4414 0.1670 275.6784 0.7031 5.4965 79.6543 107.2765 13.3022 0.1801 35.7635 7.0838 155.4027 61.8893 20.5224 4.9197 4.8723 6.2371 128.2812 42.2450 99.1951 40.1014 30.2513 285.4838 165.7431 103.6198 163.4962 1304.0590 231.0603 40.6371 125.8987 175.8348 79.5203 58.5637 17 8 7 7 7 7 6 6 6 6 6 1 1 1 1 1 0.00 0.00 0.14 0.00 0.00 -0.27 0.00 0.00 0.13 0.00 0.00 -0.03 0.00 0.00 0.32 0.00 0.00 -0.26 0.00 0.00 -0.03 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.25 0.00 0.00 -0.46 0.00 0.00 0.41 0.00 0.00 0.22 0.00 0.00 -0.37 0.00 0.00 -0.28 0.00 0.00 0.17 0.00 0.00 0.19 0.00 0.00 0.01 0.00 0.00 -0.33 0.00 0.00 0.09 0.00 0.00 0.26 0.00 0.00 -0.26 0.00 0.00 -0.09 0.00 0.00 -0.29 0.00 0.00 -0.08 0.00 0.00 -0.14 0.00 0.00 -0.32 0.00 0.00 0.28 0.00 0.00 0.17 0.00 0.00 0.28 0.00 0.00 0.53 0.00 0.00 -0.03 0.00 0.00 0.18 0.00 0.00 -0.34 0.00 0.00 0.37 0.00 0.00 0.20 0.00 0.00 0.02 0.00 0.00 -0.17 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 0.00 0.00 0.00 -0.21 0.00 0.00 -0.55 0.00 0.00 0.19 0.00 0.00 0.37 0.00 0.00 0.26 0.00 0.00 -0.22 0.33 -0.28 0.00 0.07 0.43 0.00 -0.08 -0.01 0.00 -0.15 0.03 0.00 0.03 0.06 0.00 -0.12 -0.10 0.00 -0.15 0.01 0.00 -0.08 0.00 0.00 -0.14 -0.03 0.00 -0.12 -0.01 0.00 -0.15 0.27 0.00 -0.36 0.37 0.00 0.15 -0.01 0.00 0.02 0.16 0.00 -0.20 -0.14 0.00 -0.05 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.36 0.00 0.00 0.12 0.00 0.00 -0.26 0.00 0.00 -0.20 0.00 0.00 -0.19 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 0.15 0.00 0.00 -0.21 0.00 0.00 -0.58 0.00 0.00 -0.16 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 -0.28 -0.13 -0.08 0.00 0.25 0.18 0.00 -0.07 -0.04 0.00 0.07 -0.06 0.00 -0.04 -0.09 0.00 0.01 0.32 0.00 0.03 -0.12 0.00 -0.04 -0.08 0.00 0.05 -0.11 0.00 0.00 0.01 0.00 0.05 0.04 0.00 -0.14 0.14 0.00 0.00 -0.11 0.00 -0.04 -0.11 0.00 0.30 0.48 0.00 -0.28 0.50 0.00 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 -0.07 0.00 0.00 -0.10 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.27 0.00 0.00 0.12 0.00 0.00 0.09 0.00 0.00 -0.06 0.00 0.00 -0.17 0.00 0.00 -0.80 0.00 0.00 -0.43 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 0.11 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