Gaussian 09 GINC-KIMIK2069 CBGUSER 000144707 EM64L-G09RevD.01 20-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 118.0763 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,2,3,1/CRV:1.3,2.3,4.3,6.2,7.2,8.2/rA:16NN2N2N2NCC3C3C3HHHHHHH/rB:s1;s1;s3;;s1;s6;s2s4s5;s7;s6;s6;s7;s5;s5;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10935.inp" -scrdir="/scratch/" chk=000144707.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 000144707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 14 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 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 (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 1 1 2 3 4 5 5 5 6 6 6 7 7 9 9 2 3 6 8 4 8 8 13 14 7 10 11 9 12 15 16 1.3287 1.3286 1.4623 1.3355 1.3274 1.3632 1.356 1.0151 1.015 1.497 1.0955 1.096 1.3377 1.0871 1.0845 1.0844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 1 1 3 8 8 13 1 1 1 7 7 10 6 6 9 2 2 4 7 7 15 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 3 6 6 8 4 8 13 14 14 7 10 11 10 11 11 9 12 12 4 5 5 15 16 16 117.7364 121.1615 121.1014 98.4774 103.7102 105.9947 122.2233 122.2258 115.551 111.5881 107.293 107.0853 110.263 112.5253 107.8532 123.8213 117.6109 118.5624 114.0813 126.6115 119.3072 120.4338 121.5354 118.0307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 2 6 2 2 2 3 3 3 1 1 1 3 3 13 13 14 14 1 1 10 10 11 11 6 6 12 12 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 2 2 3 3 6 6 6 6 6 6 8 8 4 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 9 8 8 4 4 7 10 11 7 10 11 4 5 8 2 5 2 4 2 4 9 12 9 12 9 12 15 16 15 16 -0.0342 -179.7281 0.0378 179.7319 90.0003 -149.1172 -33.5475 -89.6833 31.1992 146.7689 0.0173 179.95 -0.0222 0.0031 -179.935 -179.9389 -0.0094 0.0139 179.9435 -119.0947 61.7647 121.7715 -57.3692 1.3137 -177.827 -179.5737 0.4755 -0.4407 179.6085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79 100 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= 2346 NPrTT= 12145 LenC2= 2242 LenP2D= 8281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.05D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00300 0.01293 0.01694 0.02196 0.02273 0.02326 0.02900 0.02914 0.04365 0.04986 0.05132 0.06548 0.10103 0.13266 0.14182 0.15981 0.16005 0.16014 0.16146 0.21976 0.22318 0.24652 0.25044 0.32770 0.33881 0.34119 0.34237 0.35221 0.35469 0.35743 0.36436 0.41202 0.44643 0.45195 0.45506 0.48435 0.53867 0.54507 0.61580 0.63341 0.67942 RFO step: Lambda=-3.18807693D-08. 1 2 3 0.00132618 0.00000116 0.00000000 0.00000142 0.00000116 0.00000116 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 A24 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 2.61670 2.61496 2.78236 2.59556 2.57133 2.65062 2.59117 1.91782 1.91684 2.86669 2.08779 2.08415 2.55873 2.07672 2.06974 2.07317 1.99328 2.15039 2.13901 1.75910 1.84255 1.85472 2.07627 2.09991 2.10699 1.96883 1.83381 1.89122 1.93336 1.93348 1.89937 2.16027 2.01879 2.10387 1.97513 2.17023 2.13782 2.11951 2.12483 2.03884 -0.00279 -3.11132 0.00272 3.11149 1.27505 -2.90021 -0.87219 -1.83076 0.27716 2.30518 0.00185 -3.13508 -0.00134 -0.00036 3.13668 3.13478 -0.00174 -0.01361 3.13306 -2.20644 0.95976 2.02667 -1.09032 -0.08291 3.08328 -3.10510 0.03927 0.01074 -3.12807 0.00004 0.00001 -0.00002 -0.00001 -0.00009 -0.00005 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00005 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00013 -0.00012 0.00005 -0.00001 -0.00001 -0.00017 0.00008 -0.00002 0.00000 0.00009 -0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00005 0.00000 0.00004 0.00001 -0.00014 0.00014 -0.00008 -0.00006 -0.00003 0.00002 0.00007 0.00008 -0.00002 -0.00005 0.00007 0.00003 -0.00008 0.00005 0.00009 -0.00004 -0.00005 -0.00019 0.00062 0.00024 -0.00056 0.00093 0.00087 0.00092 0.00180 0.00175 0.00179 0.00006 0.00005 -0.00019 0.00008 0.00010 -0.00002 -0.00003 0.00036 0.00035 0.00147 0.00137 0.00159 0.00149 0.00143 0.00133 -0.00014 -0.00018 -0.00004 -0.00008 0.00003 0.00006 -0.00005 0.00003 -0.00012 -0.00002 -0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00002 0.00003 0.00001 0.00001 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00006 0.00003 0.00009 -0.00012 0.00010 0.00003 0.00002 -0.00004 -0.00009 -0.00001 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00003 0.00007 0.00018 -0.00018 -0.00028 -0.00048 -0.00045 -0.00044 -0.00036 -0.00034 -0.00032 0.00006 0.00014 0.00020 -0.00017 -0.00025 -0.00018 -0.00010 0.00017 0.00026 0.00066 0.00055 0.00058 0.00047 0.00068 0.00057 -0.00018 -0.00002 -0.00006 0.00010 0.00016 -0.00006 0.00000 0.00001 -0.00012 -0.00020 0.00006 -0.00001 0.00000 0.00005 0.00001 -0.00004 0.00002 0.00002 0.00001 0.00002 -0.00005 -0.00002 0.00004 -0.00005 0.00000 0.00009 0.00003 -0.00005 0.00002 0.00002 -0.00003 -0.00001 -0.00002 -0.00003 0.00007 0.00000 -0.00004 0.00005 0.00001 -0.00008 0.00008 0.00007 -0.00005 -0.00002 -0.00011 0.00080 0.00006 -0.00084 0.00045 0.00042 0.00048 0.00144 0.00141 0.00147 0.00012 0.00018 0.00001 -0.00009 -0.00015 -0.00020 -0.00013 0.00053 0.00060 0.00213 0.00192 0.00217 0.00196 0.00211 0.00190 -0.00032 -0.00020 -0.00010 0.00002 2.61685 2.61490 2.78236 2.59557 2.57121 2.65042 2.59122 1.91781 1.91685 2.86675 2.08779 2.08411 2.55875 2.07674 2.06975 2.07319 1.99323 2.15038 2.13905 1.75905 1.84255 1.85481 2.07631 2.09986 2.10701 1.96885 1.83378 1.89121 1.93334 1.93345 1.89945 2.16026 2.01875 2.10392 1.97513 2.17015 2.13790 2.11958 2.12478 2.03882 -0.00291 -3.11052 0.00279 3.11065 1.27550 -2.89979 -0.87171 -1.82932 0.27857 2.30666 0.00197 -3.13490 -0.00133 -0.00045 3.13653 3.13458 -0.00187 -0.01308 3.13366 -2.20430 0.96168 2.02884 -1.08837 -0.08081 3.08518 -3.10542 0.03907 0.01064 -3.12805 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000092 0.000017 0.004545 0.001326 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.329848e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 1 2 3 4 5 5 5 6 6 6 7 7 9 9 2 3 6 8 4 8 8 13 14 7 10 11 9 12 15 16 1.3847 1.3838 1.4724 1.3735 1.3607 1.4026 1.3712 1.0149 1.0144 1.517 1.1048 1.1029 1.354 1.099 1.0953 1.0971 -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 = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 2 2 3 1 1 3 8 8 13 1 1 1 7 7 10 6 6 9 2 2 4 7 7 15 1 1 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 3 6 6 8 4 8 13 14 14 7 10 11 10 11 11 9 12 12 4 5 5 15 16 16 114.2067 123.2085 122.5564 100.7889 105.5702 106.2675 118.9616 120.3159 120.7214 112.8055 105.0693 108.359 110.7735 110.7801 108.8261 123.7741 115.6681 120.5427 113.1664 124.345 122.488 121.4391 121.7438 116.8169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 6 2 6 2 2 2 3 3 3 1 1 1 3 3 13 13 14 14 1 1 10 10 11 11 6 6 12 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 2 2 3 3 6 6 6 6 6 6 8 8 4 8 8 8 8 8 8 7 7 7 7 7 7 9 9 9 8 8 4 4 7 10 11 7 10 11 4 5 8 2 5 2 4 2 4 9 12 9 12 9 12 15 16 15 -0.16 -178.2655 0.1559 178.2753 73.0551 -166.1701 -49.9728 -104.8947 15.8801 132.0774 0.1062 -179.627 -0.077 -0.0205 179.7183 179.6097 -0.0995 -0.7799 179.5109 -126.4195 54.9902 116.1195 -62.4709 -4.7506 176.659 -177.9093 2.2501 0.6155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0763 AuxInfo=1/0/N:9,7,6,8,5,4,2,3,1/CRV:1.3,2.3,4.3,6.2,7.2,8.2/rA:16NN2N2N2NCC3C3C3HHHHHHH/rB:s1;s1;s3;;s1;s6;s2s4s5;s7;s6;s6;s7;s5;s5;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 1.328725 0.000000 1.328602 2.274620 0.000000 2.088788 2.264443 1.327364 0.000000 3.353920 2.404652 3.430595 2.346659 0.000000 1.462258 2.431967 2.431145 3.494671 4.734022 0.000000 2.447489 3.244056 3.240524 4.264734 5.443678 1.497046 0.000000 2.017990 1.335506 2.148837 1.363230 1.355997 3.438718 4.215941 0.000000 3.504234 3.958881 4.478776 5.379497 6.176713 2.501981 1.337702 5.082374 0.000000 2.071422 3.249041 2.544468 3.783921 5.379973 1.095535 2.139474 4.043657 3.219298 0.000000 2.069062 2.552374 3.238674 4.113223 4.925200 1.095970 2.167807 3.758330 2.663425 1.771313 0.000000 2.825483 3.757547 3.198128 4.240239 5.689776 2.220690 1.087103 4.460917 2.088496 2.565602 3.124386 0.000000 4.079565 3.314221 3.856327 2.585700 1.015094 5.518005 6.216994 2.082561 7.033094 6.061918 5.804337 6.337876 0.000000 3.887461 2.702152 4.231316 3.281537 1.014969 5.133551 5.797468 2.082481 6.340489 5.892691 5.142332 6.169450 1.717362 0.000000 4.389039 4.827776 5.235486 6.105669 6.898209 3.485283 2.106027 5.857941 1.084511 4.122037 3.744269 2.406907 7.714239 7.055464 0.000000 3.797059 4.027320 4.954553 5.782480 6.301847 2.756699 2.117215 5.286622 1.084351 3.527088 2.461513 3.067467 7.233628 6.326196 1.859377 0.000000 4.2845900 0.9749204 0.8623086 -9.99003 -9.95448 -9.91758 -9.90517 -1.09044 -0.89289 -0.87579 -0.80469 -0.73301 -0.66843 -0.60352 -0.58403 -0.52925 -0.50149 -0.46976 -0.46307 -0.45175 -0.41958 -0.39930 -0.36211 -0.33424 -0.31631 -0.31023 -0.28003 -0.26123 -0.24992 -0.22968 -0.19466 -0.05662 -0.03552 0.02697 0.05926 0.09963 0.10090 0.10823 0.11919 0.12042 0.13817 0.16344 0.17616 0.19333 0.20303 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0.03373 -1.22667 -0.12138 0.09447 0.45835 -0.19711 0.25457 -0.04895 0.02791 -0.00503 0.00147 -0.00712 0.00284 -0.00204 0.00097 0.00020 -0.00001 0.00036 0.00018 0.00035 0.00004 -0.00002 0.00000 0.00193 -0.00044 0.00112 -0.00764 -0.00055 0.00087 -0.00311 0.00706 0.02122 -0.01831 -0.02544 -0.06218 -0.01483 -0.00634 -0.02121 -0.00583 -0.01117 -0.08059 0.02765 0.13513 0.01411 0.05810 0.03225 0.01111 -0.00342 0.00949 -0.01631 0.05630 0.02806 0.00418 0.01504 -0.24514 0.35283 -0.24195 -0.00275 -0.75715 0.08456 0.05364 -0.49652 -0.68798 -0.98264 1.11992 0.53453 -0.84091 0.28758 -0.77991 -0.57402 -0.01404 -0.62749 0.04218 0.41440 0.91622 0.78612 0.37879 -0.30948 -0.05346 -0.41067 -0.51065 -0.92122 1.28502 0.54321 -0.34840 -2.25768 -0.34786 1.26514 -0.42742 0.54564 -0.53135 0.40466 0.25301 -0.24979 -0.03480 -0.38726 -1.05855 -0.03969 0.36999 0.37789 -0.19051 -0.65901 -0.40421 -0.67947 0.10279 2.90546 -0.29662 -0.56948 -2.10435 0.90377 -0.94152 0.00507 -0.05214 0.01202 -0.05960 0.06634 -0.02182 0.01262 0.00092 -0.00515 0.00107 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15934 0.83078 0.86718 0.61169 1.01844 0.93292 1.10417 0.10857 0.08518 0.35194 1.15988 0.83011 0.90404 0.78354 0.91948 0.99107 0.98448 0.03503 0.17812 0.28126 1.16019 0.82981 0.93183 0.82770 0.87868 1.03641 0.88340 0.04903 0.20026 0.22797 1.15990 0.83011 0.90662 0.76113 0.98316 0.95757 0.95152 0.18142 0.12946 0.30428 1.15896 0.83151 0.81559 0.69196 0.98338 0.99876 1.20179 0.21048 0.21185 0.49991 1.17424 0.81420 0.74250 0.65408 0.75996 0.99431 0.92394 0.04333 0.20448 0.12005 1.17445 0.81422 0.76562 0.41468 0.83603 0.87964 0.88142 0.09125 0.09825 0.06743 1.17431 0.81444 0.80284 0.15128 0.87635 0.87361 0.85815 0.03642 0.12665 0.19510 1.17445 0.81428 0.76073 0.56535 0.84736 0.86086 0.91282 0.19558 0.16190 0.25743 0.51114 0.24330 0.51153 0.25289 0.51758 0.23455 0.48787 0.17546 0.49134 0.18282 0.51706 0.25550 0.51740 0.25571 0.7067 -2.5218 0.7539 2.7253 -40.9668 -55.2719 -51.8187 7.9638 0.1814 1.7860 8.3856 -5.9194 -2.4662 7.9638 0.1814 1.7860 -44.6627 -10.5211 0.7876 -5.1326 -30.6695 -8.7839 6.0242 3.4799 4.2990 -3.2335 -1186.6097 -285.9260 -121.0844 42.8250 1.3108 37.5879 0.5069 -3.9255 -1.2243 -237.1516 -234.4298 -70.6344 6.8216 -2.1878 -2.7863 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0763 AuxInfo=1/0/N:9,7,6,8,5,4,2,3,1/CRV:1.3,2.3,4.3,6.2,7.2,8.2/rA:16NN2N2N2NCC3C3C3HHHHHHH/rB:s1;s1;s3;;s1;s6;s2s4s5;s7;s6;s6;s7;s5;s5;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 1.384696 0.000000 1.383777 2.324554 0.000000 2.185663 2.317275 1.360689 0.000000 3.464393 2.427292 3.523824 2.431800 0.000000 1.472361 2.513654 2.505091 3.601158 4.849501 0.000000 2.490095 3.209151 3.467330 4.455650 5.478986 1.516989 0.000000 2.125077 1.373511 2.210917 1.402646 1.371186 3.557302 4.294716 0.000000 3.604263 4.020503 4.739919 5.644466 6.308977 2.533452 1.354019 5.257556 0.000000 2.057738 3.349750 2.525102 3.828113 5.505080 1.104809 2.170419 4.149956 3.231321 0.000000 2.099315 2.743119 3.266248 4.215337 5.116218 1.102884 2.169045 3.938621 2.664170 1.795370 0.000000 2.802365 3.576276 3.425783 4.370940 5.572269 2.225577 1.098955 4.403646 2.133875 2.605741 3.125452 0.000000 4.173706 3.323382 3.923434 2.632603 1.014865 5.619443 6.281207 2.063434 7.197152 6.157464 5.961305 6.267303 0.000000 3.938491 2.670661 4.285578 3.345162 1.014350 5.184172 5.702937 2.076820 6.340786 5.977185 5.302311 5.898602 1.763704 0.000000 4.506397 4.854812 5.558337 6.415073 7.003855 3.533226 2.140096 6.024703 1.095260 4.154572 3.757117 2.483815 7.873422 6.996396 0.000000 3.923007 4.205445 5.182149 6.058250 6.541560 2.794185 2.144762 5.543934 1.097074 3.528512 2.464580 3.119397 7.484478 6.474244 1.867440 0.000000 4.0308194 0.9353034 0.8080727 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= 102 102 102 102 102 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 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 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= 2346 NPrTT= 12145 LenC2= 2235 LenP2D= 8204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.16D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -429.570872072437 -429.524768032560 0.046104039877 -429.678229232725 -0.153461200165 -429.700899443636 -0.022670210911 -429.729526989444 -0.028627545808 -429.735662782265 -0.006135792821 -429.736395709321 -0.000732927056 -429.736419514776 -0.000023805455 -429.736426405911 -0.000006891136 -429.736502428959 -0.000076023047 -429.736502459517 -0.000000030558 -429.736502510512 -0.000000050994 -429.736502526390 -0.000000015879 -429.736502533346 -0.000000006956 -429.736502534038 -0.000000000692 -429.736502534105 -0.000000000067 -429.736502534111 -0.000000000007 -429.736502534 17 4.286376453087e+02 -1.867014951246e+03 5.762993703465e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15896468. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.78024394e-01 -9.92152841e-01 2.96594716e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 7 7 7 7 7 6 6 6 6 1 1 1 1 1 1 1 0.075805725 0.014984209 0.023609071 -0.001678727 -0.035415391 0.009264421 0.005901493 0.031308437 -0.006434171 -0.034449161 0.022081677 -0.017421003 -0.019476838 -0.024438418 0.001019412 0.001237520 0.002964670 0.004507397 -0.001009736 0.003786397 -0.001408157 -0.048542896 -0.015115672 -0.011797152 0.007349838 -0.007475507 -0.000690672 -0.000941359 0.006044039 0.001152309 0.002501649 -0.003790156 0.001037772 -0.003954770 0.006587400 -0.004788177 0.004351885 0.007799291 -0.000769507 0.005620665 -0.000133361 0.001737603 0.005745774 -0.002872924 -0.004514219 0.001538938 -0.006314690 0.005495070 0.075805725 0.017770018 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -429.750560783010 -429.750592875350 -0.000032092340 -429.750590960847 0.000001914503 -429.750593167403 -0.000002206556 -429.750593189887 -0.000000022484 -429.750593222028 -0.000000032142 -429.750593223197 -0.000000001168 -429.750593223254 -0.000000000058 -429.750593223269 -0.000000000015 -429.750593223262 0.000000000008 -429.750593223 10 4.278953404156e+02 -1.845933348978e+03 5.663134060604e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=15895053. IVT= 52278 IEndB= 52278 NGot= 402653184 MDV= 387692377 LenX= 387692377 LenY= 387681120 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= 5460 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 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 -14.106262 -14.068316 -14.037341 -14.024610 -14.023652 -9.997356 -9.961648 -9.923949 -9.910648 -1.043462 -0.870981 -0.864575 -0.792916 -0.727006 -0.662988 -0.588323 -0.576308 -0.526444 -0.494875 -0.477932 -0.452830 -0.441691 -0.412875 -0.394103 -0.365762 -0.334109 -0.314933 -0.307377 -0.272154 -0.254665 -0.248289 -0.235989 -0.197144 -0.067784 -0.041703 0.013733 0.049814 0.089560 0.091605 0.099366 0.112522 0.114974 0.128918 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-0.08256 0.04817 0.09925 -0.08457 0.25168 -0.99333 0.56035 0.37024 0.51031 -0.07415 -0.86375 -0.00592 -0.48106 -0.07059 2.95138 -0.02440 -1.13241 -1.82530 0.41550 -0.51712 0.20636 -0.05336 0.02465 -0.05726 0.07046 -0.01321 -0.00576 0.00446 -0.00767 0.00443 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 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 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 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.15949 0.83075 0.86650 0.65911 0.99034 0.89462 1.10744 0.11046 0.08067 0.38712 1.16002 0.83004 0.90775 0.81773 0.90305 0.97823 0.95510 0.05550 0.19472 0.30006 1.16037 0.82969 0.94120 0.85030 0.84247 1.01847 0.87450 0.05004 0.20697 0.26225 1.16005 0.83000 0.91471 0.79190 0.96942 0.94716 0.91882 0.18912 0.14060 0.30941 1.15898 0.83151 0.81530 0.70360 0.97587 0.97960 1.21955 0.20453 0.18785 0.52800 1.17429 0.81423 0.74189 0.66322 0.74413 0.98690 0.92558 0.04778 0.19323 0.12356 1.17449 0.81424 0.76582 0.42919 0.83733 0.84634 0.88937 0.07937 0.11254 0.06178 1.17442 0.81447 0.80159 0.18005 0.85893 0.85771 0.83786 0.03404 0.10527 0.19984 1.17447 0.81432 0.75936 0.58055 0.85118 0.82956 0.92316 0.18528 0.18038 0.24046 0.50592 0.24962 0.50901 0.25691 0.51266 0.24937 0.48756 0.17513 0.48867 0.17790 0.51201 0.26449 0.51180 0.26986 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N C C C C H H H H H H H -0.086484 -0.102198 -0.036267 -0.171192 -0.604775 -0.414806 -0.010468 0.135836 -0.538723 0.244460 0.234078 0.237969 0.337309 0.333426 0.223496 0.218337 0.00000 3.37882240e-01 -1.06170143e+00 7.65863707e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8588 -2.6986 0.1947 2.8386 -40.5976 -56.2429 -51.5203 8.4423 1.8012 1.0254 8.8560 -6.7893 -2.0667 8.4423 1.8012 1.0254 -38.2579 -16.0032 -3.6804 -2.6839 -34.3513 -10.5924 7.7727 2.3999 -0.6297 -3.1279 -1242.1580 -313.9945 -113.1494 46.7084 16.7502 61.0479 -13.7911 -2.8847 -18.5360 -258.4275 -245.1989 -73.7196 6.3337 5.2168 -1.1899 0 -429.7505932 4.597E-9 3.093E-5 6.5842128,-5.0476863,-1.5365265,6.2766118,1.3391735,0.7623234 C01 [X(C4H7N5)] 0.3378822 -1.0617014 0.0765864 @ 0.000055627 0.000041168 0.000038638 -0.000031538 -0.000037608 -0.000010851 -0.000108586 -0.000006041 -0.000017051 0.000122204 -0.000036449 0.000019655 0.000003073 -0.000002554 -0.000011766 -0.000038786 -0.000023509 -0.000014411 0.000002941 0.000007162 0.000008153 -0.000010253 0.000065984 -0.000006376 0.000011696 -0.000015738 -0.000009047 -0.000007381 0.000010531 -0.000004282 0.000009571 0.000006710 -0.000002385 0.000003688 0.000011744 -0.000003380 -0.000002328 -0.000009104 0.000002688 -0.000011308 -0.000004489 0.000004492 0.000001567 -0.000005243 -0.000001547 -0.000000188 -0.000002564 0.000007470 118.0763 AuxInfo=1/0/N:9,7,6,8,5,4,2,3,1/CRV:1.3,2.3,4.3,6.2,7.2,8.2/rA:16NN2N2N2NCC3C3C3HHHHHHH/rB:s1;s1;s3;;s1;s6;s2s4s5;s7;s6;s6;s7;s5;s5;s9;s9;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000144707 EM64L-G09RevD.01 22-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H7N5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 118.0763 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,2,3,1/CRV:1.3,2.3,4.3,6.2,7.2,8.2/rA:16NN2N2N2NCC3C3C3HHHHHHH/rB:s1;s1;s3;;s1;s6;s2s4s5;s7;s6;s6;s7;s5;s5;s9;s9;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13481.inp" -scrdir="/scratch/" chk=000144707-Freq.chk nprocshared=8 mem=21GB #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 000144707 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 14 14 14 14 14 12 12 12 12 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 2 0 0 0 0 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 (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| 0.000095 0.000027 0.037282 0.012625 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.152419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 421.9740204200 104 244 104 33 33 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 0 118.0763 AuxInfo=1/0/N:9,7,6,8,5,4,2,3,1/CRV:1.3,2.3,4.3,6.2,7.2,8.2/rA:16NN2N2N2NCC3C3C3HHHHHHH/rB:s1;s1;s3;;s1;s6;s2s4s5;s7;s6;s6;s7;s5;s5;s9;s9;/rC:;;;;;;;;;;;;;;;; 0.000000 1.384696 0.000000 1.383778 2.324554 0.000000 2.185663 2.317276 1.360689 0.000000 3.464393 2.427292 3.523823 2.431800 0.000000 1.472361 2.513654 2.505091 3.601159 4.849501 0.000000 2.490095 3.209151 3.467330 4.455650 5.478986 1.516989 0.000000 2.125077 1.373510 2.210917 1.402646 1.371186 3.557302 4.294716 0.000000 3.604262 4.020502 4.739919 5.644465 6.308976 2.533452 1.354019 5.257555 0.000000 2.057737 3.349750 2.525102 3.828113 5.505080 1.104809 2.170418 4.149955 3.231320 0.000000 2.099315 2.743119 3.266249 4.215337 5.116218 1.102884 2.169045 3.938620 2.664169 1.795370 0.000000 2.802365 3.576275 3.425784 4.370940 5.572269 2.225577 1.098955 4.403645 2.133874 2.605740 3.125451 0.000000 4.173706 3.323382 3.923433 2.632602 1.014865 5.619443 6.281207 2.063434 7.197151 6.157463 5.961304 6.267303 0.000000 3.938491 2.670661 4.285577 3.345162 1.014350 5.184173 5.702938 2.076819 6.340786 5.977185 5.302311 5.898603 1.763705 0.000000 4.506396 4.854811 5.558337 6.415072 7.003855 3.533226 2.140095 6.024703 1.095260 4.154571 3.757117 2.483814 7.873421 6.996396 0.000000 3.923006 4.205444 5.182149 6.058250 6.541560 2.794186 2.144763 5.543933 1.097075 3.528511 2.464580 3.119397 7.484478 6.474244 1.867440 0.000000 C4H7N5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 118.0763 AuxInfo=1/0/N:9,7,6,8,5,4,2,3,1/CRV:1.3,2.3,4.3,6.2,7.2,8.2/rA:16NN2N2N2NCC3C3C3HHHHHHH/rB:s1;s1;s3;;s1;s6;s2s4s5;s7;s6;s6;s7;s5;s5;s9;s9;/rC:;;;;;;;;;;;;;;;; 4.0308198 0.9353035 0.8080728 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= 2346 NPrTT= 12145 LenC2= 2235 LenP2D= 8204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 104 RedAO= T EigKep= 3.16D-03 NBF= 104 NBsUse= 104 1.00D-06 EigRej= -1.00D+00 NBFU= 104 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= 102 102 102 102 102 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -429.591553976368 -429.522081177038 0.069472799330 -429.683886546759 -0.161805369721 -429.710793027781 -0.026906481022 -429.740181924601 -0.029388896820 -429.748832024660 -0.008650100059 -429.750514613232 -0.001682588573 -429.750561592528 -0.000046979295 -429.750573139229 -0.000011546701 -429.750573789384 -0.000000650155 -429.750588101551 -0.000014312167 -429.750588116661 -0.000000015111 -429.750588145186 -0.000000028524 -429.750588159906 -0.000000014720 -429.750588164266 -0.000000004360 -429.750588164673 -0.000000000407 -429.750588164707 -0.000000000034 -429.750588164714 -0.000000000007 -429.750588165 18 4.278953718428e+02 -1.845933469453e+03 5.663134890260e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=15895433. IVT= 52658 IEndB= 52658 NGot= 2818572288 MDV= 2803611101 LenX= 2803611101 LenY= 2803599844 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= 5460 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= 2818572020 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=15887264. 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= 5460 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= 4.59D-15 1.96D-09 XBig12= 1.85D+02 7.21D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 4.59D-15 1.96D-09 XBig12= 9.90D+01 3.34D+00. 48 vectors produced by pass 2 Test12= 4.59D-15 1.96D-09 XBig12= 5.34D-01 1.42D-01. 48 vectors produced by pass 3 Test12= 4.59D-15 1.96D-09 XBig12= 3.02D-04 1.89D-03. 31 vectors produced by pass 4 Test12= 4.59D-15 1.96D-09 XBig12= 5.81D-08 2.81D-05. 6 vectors produced by pass 5 Test12= 4.59D-15 1.96D-09 XBig12= 5.25D-12 2.56D-07. 2 vectors produced by pass 6 Test12= 4.59D-15 1.96D-09 XBig12= 5.42D-16 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 231 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 106.487 -5.309 72.968 6.789 -4.775 48.149 186.038 -23.213 158.522 25.521 -21.955 79.534 (Enter /mnt/data/applications/G09/g09/l716.exe) PT234.400S 2017-07-22T01:27:18.000+02:00 -14.10626 -14.06832 -14.03733 -14.02461 -14.02365 -9.99735 -9.96165 -9.92395 -9.91065 -1.04346 -0.87098 -0.86457 -0.79291 -0.72700 -0.66299 -0.58832 -0.57631 -0.52645 -0.49487 -0.47793 -0.45283 -0.44169 -0.41287 -0.39410 -0.36576 -0.33411 -0.31493 -0.30738 -0.27215 -0.25466 -0.24829 -0.23599 -0.19714 -0.06778 -0.04171 0.01374 0.04982 0.08957 0.09160 0.09936 0.11252 0.11497 0.12892 0.15197 0.16215 0.17514 0.18264 0.21090 0.21624 0.25069 0.25481 0.26720 0.28911 0.29740 0.29976 0.32490 0.34132 0.35438 0.37200 0.37447 0.40736 0.42316 0.43671 0.46243 0.47514 0.48853 0.49345 0.51717 0.53507 0.54525 0.57323 0.57767 0.59040 0.62567 0.63165 0.67097 0.75142 0.76068 0.78936 0.85693 0.87955 0.89993 0.92702 0.97256 1.02205 1.04086 1.07595 1.12882 1.17787 1.25230 1.31517 1.34540 1.37396 1.39487 1.42357 22.35335 22.37317 22.56227 22.66506 31.30249 31.42742 31.45618 31.48332 31.51131 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 N N N N N C C C C H H H H H H H -0.086533 -0.102183 -0.036250 -0.171209 -0.604753 -0.414851 -0.010509 0.135872 -0.538713 0.244467 0.234115 0.237992 0.337308 0.333421 0.223495 0.218333 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 N N N N N C C C C -0.086533 -0.102183 -0.036250 -0.171209 0.065976 0.063730 0.227483 0.135872 -0.096886 0.00000 3.43361621e-01 -1.03389901e+00 2.45776471e-01 1.06486531e+02 -5.30850121e+00 7.29679980e+01 6.78909673e+00 -4.77513199e+00 4.81486615e+01 -7.4367 -0.0007 -0.0002 0.0009 3.1024 7.2225 34.1064 65.5050 109.7762 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 34.0469 65.4921 109.7667 255.4486 279.8935 364.7208 369.0982 383.7800 388.5499 421.6217 569.4257 615.2154 708.2854 717.8886 792.7850 890.5199 923.3979 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