Gaussian 09 GINC-KIMIK2032 CBGUSER 000026311 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 140.0571 0 1 AuxInfo=1/0/N:9,10,8,7,5,6,4,2,1,3/CRV:2.3,3.3,6.2,8.1,9.1,10.1/rA:16O1O1O1NNN2NC3CC3HHHHHH/rB:;;;;s3s4;;s1s4s5;s4;s2s5s7;s5;s9;s9;s9;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7097.inp" -scrdir="/scratch/" chk=000026311.chk nprocshared=4 mem=7GB #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 000026311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 14 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 5 5 5 7 7 7 9 9 9 8 10 6 6 8 9 8 10 11 10 15 16 12 13 14 1.235 1.2295 1.2357 1.491 1.4054 1.4575 1.4027 1.4001 1.0141 1.3846 1.0144 1.0145 1.0931 1.0942 1.0942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 8 8 8 10 3 10 10 15 1 1 4 4 4 4 12 12 13 2 2 5 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 9 9 10 11 11 4 15 16 16 4 5 5 12 13 14 13 14 14 5 7 7 120.7904 118.4136 120.796 125.3054 119.0493 115.6453 113.63 121.8022 121.1274 117.0704 122.6121 122.2392 115.1487 111.4505 109.0827 109.0808 108.6175 108.6163 109.9822 125.4943 122.8847 111.621 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 6 6 9 9 6 6 6 8 8 8 10 10 11 11 8 8 11 11 15 15 16 16 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 6 6 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 10 3 3 1 5 1 5 12 13 14 12 13 14 1 4 1 4 2 7 2 7 2 5 2 5 179.994 -0.0073 179.9909 -0.0533 -0.0078 179.948 -179.9991 60.0751 -60.0761 -0.0004 -119.9262 119.9226 0.0078 -179.9482 -179.9834 0.0606 -0.005 -179.921 179.9865 0.0704 -179.9842 -0.0656 0.0485 179.9672 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 71 100 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2462 LenP2D= 8877. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 5.07D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 71 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00930 0.01034 0.01609 0.01655 0.01673 0.01679 0.01690 0.01894 0.01895 0.04049 0.05019 0.07430 0.07789 0.12366 0.13824 0.15952 0.16026 0.16102 0.16338 0.17002 0.21807 0.23239 0.24834 0.25055 0.25197 0.26307 0.34322 0.34335 0.34440 0.35008 0.36880 0.42814 0.43572 0.44759 0.45200 0.45358 0.47617 0.48921 0.54702 0.78658 0.84040 0.91430 RFO step: Lambda=-2.23828606D-06. 1 2 3 0.00142294 0.00000457 0.00000000 0.00000215 0.00000101 0.00000101 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 2.35415 2.36627 2.41441 2.63395 2.77835 2.78096 2.62779 2.70650 1.94632 2.62939 1.92440 1.92271 2.07641 2.08522 2.08521 2.04357 2.13085 2.10876 2.19645 1.98503 2.10170 2.00108 2.17295 2.03475 2.07549 2.09291 2.25305 1.93722 1.87667 1.91850 1.91842 1.93069 1.93066 1.88914 2.17921 2.15636 1.94760 -3.14117 0.00082 -3.13922 -0.00185 0.00198 3.13934 3.14138 1.03856 -1.03908 0.00021 -2.10261 2.10294 -0.00183 -3.13870 3.14000 0.00313 -0.00254 -3.13770 3.13879 0.00364 -3.13768 -0.00243 0.00268 3.13794 0.00015 0.00008 0.00007 -0.00002 -0.00018 -0.00003 0.00012 0.00021 -0.00004 0.00002 -0.00002 0.00005 0.00006 0.00000 0.00001 -0.00008 0.00006 0.00002 0.00001 -0.00002 0.00001 0.00045 0.00004 -0.00006 0.00002 -0.00005 0.00012 -0.00007 -0.00005 0.00000 0.00004 0.00002 0.00002 -0.00002 0.00007 -0.00009 0.00001 -0.00003 -0.00004 -0.00012 0.00010 -0.00011 0.00011 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00010 -0.00015 0.00008 -0.00016 0.00016 -0.00020 0.00018 -0.00018 -0.00021 0.00015 -0.00014 0.00021 0.00042 0.00024 0.00043 -0.00018 0.00042 0.00018 0.00003 0.00032 0.00042 -0.00022 -0.00009 0.00003 -0.00021 0.00003 0.00003 0.00028 0.00018 -0.00046 0.00039 -0.00076 0.00037 0.00051 -0.00002 -0.00052 0.00054 -0.00102 0.00085 0.00017 0.00015 0.00004 0.00010 0.00006 0.00008 -0.00042 0.00035 -0.00066 0.00031 -0.00019 -0.00052 -0.00195 0.00150 -0.00162 0.00183 0.00016 -0.00002 0.00041 -0.00019 -0.00037 0.00006 0.00159 -0.00227 0.00128 -0.00257 0.00234 -0.00303 0.00266 -0.00270 -0.00304 0.00224 -0.00219 0.00309 -0.00035 -0.00019 -0.00043 0.00002 -0.00072 -0.00029 0.00002 -0.00012 -0.00054 0.00028 0.00009 0.00005 0.00040 -0.00001 -0.00001 -0.00070 -0.00003 0.00072 -0.00055 0.00083 -0.00028 0.00060 0.00027 0.00024 -0.00051 0.00122 -0.00070 -0.00051 -0.00044 -0.00007 -0.00004 0.00008 0.00008 0.00038 -0.00035 0.00069 -0.00032 0.00022 0.00010 -0.00073 0.00056 -0.00061 0.00068 0.00006 0.00027 -0.00013 -0.00007 0.00014 -0.00026 0.00061 -0.00084 0.00056 -0.00090 0.00069 -0.00087 0.00074 -0.00081 -0.00089 0.00064 -0.00062 0.00091 0.00007 0.00005 0.00000 -0.00016 -0.00031 -0.00011 0.00005 0.00021 -0.00012 0.00006 0.00000 0.00008 0.00019 0.00001 0.00002 -0.00042 0.00016 0.00026 -0.00016 0.00007 0.00009 0.00111 0.00025 -0.00028 0.00003 0.00020 0.00015 -0.00034 -0.00029 -0.00003 0.00006 0.00014 0.00017 -0.00004 0.00000 0.00003 -0.00001 0.00003 -0.00042 -0.00268 0.00207 -0.00223 0.00252 0.00022 0.00025 0.00028 -0.00025 -0.00022 -0.00019 0.00220 -0.00311 0.00184 -0.00346 0.00302 -0.00389 0.00340 -0.00352 -0.00393 0.00288 -0.00281 0.00400 2.35422 2.36632 2.41441 2.63380 2.77804 2.78085 2.62784 2.70670 1.94620 2.62946 1.92440 1.92279 2.07660 2.08524 2.08524 2.04315 2.13101 2.10902 2.19629 1.98511 2.10179 2.00219 2.17320 2.03447 2.07552 2.09312 2.25319 1.93688 1.87637 1.91847 1.91848 1.93083 1.93083 1.88910 2.17921 2.15639 1.94759 -3.14114 0.00040 3.14129 0.00021 -0.00025 -3.14133 -3.14159 1.03881 -1.03879 -0.00005 -2.10283 2.10274 0.00036 3.14138 -3.14134 -0.00033 0.00048 -3.14159 -3.14099 0.00012 3.14157 0.00045 -0.00013 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000450 0.000113 0.006519 0.001424 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.091579e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 4 4 4 5 5 5 7 7 7 9 9 9 8 10 6 6 8 9 8 10 11 10 15 16 12 13 14 1.2458 1.2522 1.2776 1.3938 1.4702 1.4716 1.3906 1.4322 1.0299 1.3914 1.0183 1.0175 1.0988 1.1035 1.1034 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 6 6 8 8 8 10 3 10 10 15 1 1 4 4 4 4 12 12 13 2 2 5 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 8 9 9 10 11 11 4 15 16 16 4 5 5 12 13 14 13 14 14 5 7 7 117.088 122.0889 120.823 125.8473 113.7339 120.4187 114.6536 124.5011 116.5823 118.9166 119.9151 129.0901 110.9943 107.5252 109.9219 109.9173 110.6205 110.6187 108.2399 124.8595 123.5502 111.5893 -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 = 0.0005|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 8 9 6 6 9 9 6 6 6 8 8 8 10 10 11 11 8 8 11 11 15 15 16 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 6 6 8 8 8 8 9 9 9 9 9 9 8 8 8 8 10 10 10 10 10 10 10 3 3 1 5 1 5 12 13 14 12 13 14 1 4 1 4 2 7 2 7 2 5 2 -179.976 0.0472 180.1362 -0.1062 0.1134 -180.129 -180.0122 59.5054 -59.5346 0.0118 -120.4707 120.4893 -0.105 180.1656 -180.0911 0.1796 -0.1455 -179.7767 -180.1603 0.2085 180.2239 -0.1392 0.1537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0571 AuxInfo=1/0/N:9,10,8,7,5,6,4,2,1,3/CRV:2.3,3.3,6.2,8.1,9.1,10.1/rA:16O1O1O1NNN2NC3CC3HHHHHH/rB:;;;;s3s4;;s1s4s5;s4;s2s5s7;s5;s9;s9;s9;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.769206 0.000000 4.602435 6.265814 0.000000 2.317578 4.309292 2.286288 0.000000 2.311101 2.338999 3.993380 2.370301 0.000000 3.663409 5.060695 1.235704 1.491017 2.764776 0.000000 4.222286 2.297220 5.908352 4.649320 2.303511 4.696497 0.000000 1.234999 2.928208 3.576831 1.405382 1.402738 2.518640 3.649411 0.000000 2.825139 5.356872 2.684033 1.457496 3.729501 2.532892 6.032467 2.489342 0.000000 2.872416 1.229454 5.383153 3.704411 1.400139 4.149657 1.384604 2.489623 4.968762 0.000000 3.201891 3.191445 3.532079 2.522055 1.014123 2.318153 2.378652 2.092269 3.978158 2.053755 0.000000 2.402357 5.147003 3.764884 2.117612 3.973024 3.465692 6.231018 2.583742 1.093058 5.014619 4.462868 0.000000 3.567320 6.026816 2.655066 2.089073 4.331700 2.794656 6.591947 3.193282 1.094162 5.593599 4.473083 1.776400 0.000000 3.567225 6.027555 2.655160 2.089073 4.332155 2.794647 6.592348 3.193263 1.094193 5.594344 4.473452 1.776412 1.792400 0.000000 4.686068 3.206324 5.479808 4.608864 2.474435 4.332884 1.014410 3.875547 6.054308 2.103931 2.110571 6.424952 6.546238 6.546543 0.000000 4.955348 2.581791 6.922052 5.620562 3.254157 5.710996 1.014502 4.539547 6.974651 2.097291 3.393129 7.098733 7.545497 7.545896 1.730583 0.000000 2.6275411 0.7667313 0.5958003 -14.05865 -14.03239 -10.06424 -10.04590 -9.94863 -1.11423 -1.01444 -0.98073 -0.90310 -0.87889 -0.83499 -0.70052 -0.66798 -0.60407 -0.54776 -0.52971 -0.50840 -0.48374 -0.47040 -0.46035 -0.42298 -0.40423 -0.39629 -0.38614 -0.37583 -0.37124 -0.36134 -0.26677 -0.25909 -0.25867 -0.24109 -0.23663 -0.21206 -0.14656 -0.04035 0.01857 0.02497 0.03278 0.06507 0.08460 0.09833 0.11568 0.12651 0.15471 0.15624 0.18657 0.20438 0.20686 0.21154 0.25395 0.25812 0.26534 0.28196 0.30420 0.31799 0.34106 0.34690 0.35383 0.41400 0.41892 0.43842 0.44963 0.48510 0.49975 0.51094 0.53529 0.54146 0.55990 0.57096 0.59125 0.60926 0.64707 0.68469 0.70790 0.73072 0.76630 0.78497 0.79060 0.80400 0.85957 0.86996 0.88988 0.93314 0.95098 0.98862 1.03700 1.05933 1.08233 1.09427 1.12569 1.16461 1.29713 1.33493 1.36389 1.61881 1.63831 1.66684 22.31530 22.38599 22.53331 31.25485 31.40633 31.44527 31.44596 41.44598 41.51674 41.53911 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 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 -18.84125 -18.76694 -18.73852 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-0.00002 0.03643 -0.00005 -0.02537 -0.07074 -0.01250 0.00010 0.01328 -0.08626 0.08187 -0.11172 0.00035 -0.08576 0.01875 0.05582 -0.00015 -0.18087 -0.14245 -0.00023 -0.04243 -0.08411 0.03203 0.00004 0.06059 -0.07958 -0.00004 -0.06961 0.00012 -0.05684 -0.02348 -0.04352 0.00006 0.00441 0.27152 -0.00530 0.13134 -0.46389 0.37128 0.32176 0.75734 -0.08757 -0.19512 -0.00060 0.37787 0.36844 0.52277 0.22431 -0.36678 0.50814 0.04397 -0.02219 -0.07522 0.02966 0.01193 -0.01025 0.00378 0.00339 -0.00022 -0.01059 0.00380 0.00045 -0.00151 -0.00212 0.00011 -0.00010 0.00001 0.00018 0.00034 0.00032 0.00037 0.00021 0.00008 0.00031 -0.00303 0.00975 0.00390 -0.00728 -0.00379 0.01519 -0.00854 0.00941 0.02756 0.02653 0.01515 -0.02582 0.10508 0.00004 0.08730 0.00008 -0.00002 -0.03149 0.01133 -0.00415 -0.00009 -0.05408 -0.00002 0.00033 0.02175 0.00007 -0.01137 -0.00632 0.00003 0.00012 0.36553 -0.00043 -0.32464 0.81195 1.21103 -0.04150 -1.15535 -0.51495 -0.67869 -0.00010 -0.27156 0.00066 0.26076 -0.04295 -0.45353 0.00357 -0.15450 -0.61615 0.32017 -0.45443 0.00095 -0.21480 -0.20828 0.10445 -0.00053 -0.42342 -0.47067 0.00008 0.12730 0.09709 -0.19345 0.00210 0.15294 -0.40394 -0.00014 -0.39652 0.00055 -0.49738 0.25804 -0.49886 -0.00094 -0.03170 -1.91536 0.38095 -0.91875 0.97360 -0.83096 -0.39186 -1.19103 -0.23287 0.48269 -0.00065 0.11005 0.20790 0.71498 0.17714 0.67057 -0.64563 -0.12501 -0.01283 0.08005 -0.26249 -0.01219 0.00125 -0.01414 -0.01522 -0.03298 0.00107 0.00318 -0.00623 0.00762 -0.01729 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13253 0.85914 0.98090 0.84405 1.29244 1.06643 1.02363 0.40817 0.22022 0.36275 1.13249 0.85920 0.97674 0.83355 1.23659 1.11643 1.04553 0.36794 0.26422 0.37230 1.13270 0.85887 0.99354 0.91947 0.99117 1.34781 0.97352 0.17750 0.43428 0.34959 1.15945 0.83072 0.84878 0.72259 0.97086 0.92067 1.11419 0.11666 0.07737 0.42775 1.15908 0.83121 0.82728 0.69521 0.97368 0.99188 1.18790 0.13572 0.16026 0.49282 1.16058 0.82953 0.96928 0.85950 0.98724 0.90124 0.77252 0.03840 0.18110 0.23314 1.15908 0.83137 0.82215 0.71958 0.98934 0.95399 1.21507 0.24610 0.15949 0.56303 1.17442 0.81449 0.79825 0.07830 0.85375 0.87607 0.79363 0.04082 0.06034 0.14385 1.17417 0.81440 0.73488 0.69574 0.86601 0.88734 0.96954 0.11810 0.16526 0.20688 1.17444 0.81450 0.79600 0.08222 0.85179 0.87693 0.78865 0.13725 0.04106 0.14479 0.49390 0.18318 0.50253 0.20976 0.50951 0.23303 0.50950 0.23305 0.49817 0.19621 0.48644 0.16136 -1.2750 4.0894 0.0008 4.2835 -58.5784 -57.6539 -57.0054 20.9561 0.0055 0.0040 -0.8325 0.0920 0.7405 20.9561 0.0055 0.0040 24.5764 20.4288 -0.0006 11.6074 14.4568 0.0280 -5.8589 -2.3952 0.0042 -0.0002 -1546.5054 -474.9694 -56.5066 162.7188 0.0577 28.6496 0.0245 -0.0161 -0.0140 -323.2558 -271.3766 -95.1619 0.0220 0.0236 -19.9802 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0571 AuxInfo=1/0/N:9,10,8,7,5,6,4,2,1,3/CRV:2.3,3.3,6.2,8.1,9.1,10.1/rA:16O1O1O1NNN2NC3CC3HHHHHH/rB:;;;;s3s4;;s1s4s5;s4;s2s5s7;s5;s9;s9;s9;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.942579 0.000000 4.599834 6.227966 0.000000 2.353804 4.392141 2.249626 0.000000 2.381218 2.381022 3.881238 2.358017 0.000000 3.580220 4.957661 1.277649 1.393829 2.603769 0.000000 4.365901 2.330192 5.737267 4.652722 2.335334 4.526703 0.000000 1.245763 2.963950 3.583606 1.470239 1.390567 2.443494 3.670234 0.000000 2.851505 5.487820 2.709906 1.471623 3.738431 2.507541 6.067767 2.558226 0.000000 3.021056 1.252176 5.285716 3.743637 1.432217 4.010025 1.391414 2.513481 5.044412 0.000000 3.218448 3.285634 3.257132 2.371141 1.029946 2.028282 2.498812 2.036508 3.842712 2.146107 0.000000 2.341907 5.235509 3.776856 2.084912 3.926050 3.381357 6.234367 2.564838 1.098791 5.046292 4.296896 0.000000 3.609980 6.170336 2.707620 2.118940 4.355496 2.815217 6.632582 3.280801 1.103451 5.679477 4.347127 1.810787 0.000000 3.611198 6.172201 2.707309 2.118880 4.356697 2.815336 6.633702 3.280860 1.103448 5.681754 4.347712 1.810764 1.788130 0.000000 4.843254 3.259131 5.304626 4.625028 2.543355 4.194761 1.018348 3.932610 6.091198 2.139682 2.272694 6.432177 6.585223 6.585621 0.000000 5.066938 2.542261 6.754606 5.614084 3.264865 5.542449 1.017452 4.530631 7.000302 2.058700 3.514180 7.086830 7.579516 7.580355 1.753352 0.000000 2.5043465 0.7800292 0.5970392 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 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= 2628 NPrTT= 13758 LenC2= 2458 LenP2D= 8868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.91D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -561.518192082596 -561.377644222859 0.140547859737 -561.364971217759 0.012673005099 -559.380554024612 1.984417193147 -559.380530822999 0.000023201613 -559.216406985940 0.164123837058 -558.527165069837 0.689241916103 -547.223368026576 11.303797043261 -559.243108813608 -12.019740787032 -561.721359660078 -2.478250846470 -561.727308404207 -0.005948744129 -561.802517298844 -0.075208894637 -561.886895093883 -0.084377795039 -561.892008903802 -0.005113809919 -561.893647775951 -0.001638872149 -561.893828518256 -0.000180742305 -561.893841196559 -0.000012678303 -561.893850281795 -0.000009085235 -561.893851622624 -0.000001340830 -561.893853682070 -0.000002059445 -561.893853688307 -0.000000006237 -561.893853689596 -0.000000001289 -561.893853689622 -0.000000000026 -561.893853689620 0.000000000002 -561.893853690 24 5.599812959591e+02 -2.378735924407e+03 7.263072577307e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21026861. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.01623663e-01 1.60889257e+00 2.95159432e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 8 7 7 7 7 6 6 6 1 1 1 1 1 1 -0.003570173 -0.028489039 0.000037068 0.019407296 -0.030725385 -0.000087427 -0.028660373 0.002588221 -0.000009977 -0.022332616 0.019021733 0.000013548 -0.021435401 0.008840446 -0.000015028 0.043471281 -0.017388280 0.000010351 -0.002069596 0.016505578 -0.000048305 0.026391010 0.017479914 -0.000099248 -0.002681987 -0.002895480 0.000027740 0.008691783 0.010459456 0.000201723 -0.012082971 0.004882736 -0.000002874 0.007121376 -0.001114251 0.000002821 -0.006847329 0.000912179 -0.003305693 -0.006844046 0.000903278 0.003282731 -0.000174495 0.005458759 0.000004554 0.001616241 -0.006439865 -0.000011983 0.043471281 0.013272473 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -561.905220772231 -561.905250251886 -0.000029479655 -561.905244864639 0.000005387246 -561.905250554171 -0.000005689531 -561.905250719536 -0.000000165366 -561.905250762157 -0.000000042621 -561.905250764185 -0.000000002028 -561.905250764340 -0.000000000156 -561.905250764382 -0.000000000041 -561.905250764381 0.000000000000 -561.905250764 10 5.596201472158e+02 -2.373439328379e+03 7.238171645587e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=21026663. IVT= 57558 IEndB= 57558 NGot= 939524096 MDV= 919441583 LenX= 919441583 LenY= 919428598 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.818464 -18.780071 -18.751584 -14.148098 -14.105064 -14.066958 -14.042597 -10.072842 -10.058070 -9.953634 -1.082838 -1.010429 -0.978654 -0.912776 -0.878650 -0.842559 -0.713572 -0.668168 -0.599624 -0.550275 -0.536484 -0.500715 -0.481016 -0.470159 -0.460937 -0.419107 -0.402970 -0.390382 -0.381201 -0.373016 -0.372721 -0.365698 -0.272011 -0.265946 -0.262736 -0.248425 -0.233715 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-0.53086 -0.25895 -1.38603 -0.57302 -0.22251 -1.17976 0.15296 0.56856 0.00163 -0.43877 -0.17302 0.49329 0.02698 0.75789 -0.39841 -0.12457 0.16674 0.06476 -0.26298 -0.01855 0.00255 -0.01560 -0.02982 -0.03008 0.00776 -0.00246 -0.00479 0.01267 -0.01987 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 1.13256 0.85910 0.98321 0.84804 1.29973 1.04487 1.02486 0.41952 0.21453 0.36485 1.13254 0.85915 0.97953 0.84575 1.21741 1.11148 1.04790 0.36598 0.27987 0.37900 1.13274 0.85885 0.99275 0.93135 0.96725 1.34349 0.98001 0.21063 0.45145 0.36498 1.15944 0.83074 0.85039 0.71350 0.97482 0.91972 1.11243 0.16066 0.02983 0.41594 1.15911 0.83118 0.82664 0.71315 0.97010 0.99334 1.17258 0.13950 0.16139 0.48756 1.16038 0.82976 0.94947 0.84068 1.01343 0.91430 0.78993 0.07176 0.14774 0.24739 1.15909 0.83137 0.82245 0.72369 0.99087 0.95213 1.20714 0.24334 0.16260 0.55476 1.17449 0.81447 0.79974 0.09226 0.83107 0.87665 0.78312 0.04347 0.05092 0.14736 1.17421 0.81442 0.73547 0.70182 0.85590 0.88097 0.96683 0.11078 0.16796 0.21046 1.17452 0.81450 0.79625 0.11018 0.83599 0.86856 0.77830 0.13478 0.03904 0.14939 0.47756 0.18333 0.50100 0.22036 0.50484 0.23482 0.50485 0.23484 0.49189 0.18898 0.48564 0.16034 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N N C C C H H H H H H -0.191274 -0.218610 -0.233498 -0.167462 -0.454548 0.035152 -0.647442 0.386455 -0.618817 0.298485 0.339105 0.278640 0.260340 0.260317 0.319136 0.354021 0.00000 -2.69492742e-01 1.43579386e+00 3.06662757e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6850 3.6494 0.0078 3.7132 -59.3081 -58.7017 -57.2017 22.2718 0.0169 0.0146 -0.9042 -0.2979 1.2021 22.2718 0.0169 0.0146 17.6162 23.0324 0.0420 14.4345 12.4596 0.1032 -6.9091 -2.1203 0.0597 0.0229 -1528.0961 -499.2965 -56.8426 166.0222 0.3589 27.1681 0.1472 0.1108 0.0436 -327.5838 -268.7335 -99.1035 0.1605 0.1374 -22.0243 0 -561.9052508 7.231E-9 1.952E-4 -0.6722815,-0.221464,0.8937455,16.5585066,0.0125922,0.0108384 C01 [X(C3H6N4O3)] -0.2694927 1.4357939 0.0030666 @ -0.000040683 -0.000166564 0.000217558 0.000099676 -0.000034180 -0.000350111 -0.000019547 0.000201073 -0.000032575 0.000260474 -0.000065055 0.000111097 -0.000196200 0.000202471 -0.000038760 -0.000091989 -0.000236277 0.000070443 -0.000062599 0.000052764 -0.000197691 -0.000144870 0.000115464 -0.000623878 -0.000003078 0.000056898 0.000056284 0.000105006 -0.000019260 0.000914593 0.000006933 -0.000039342 -0.000042384 0.000056694 -0.000041473 -0.000007087 -0.000012631 0.000015897 0.000006096 -0.000032362 0.000004989 -0.000009530 0.000021289 -0.000008731 -0.000036277 0.000053889 -0.000038675 -0.000037777 140.0571 AuxInfo=1/0/N:9,10,8,7,5,6,4,2,1,3/CRV:2.3,3.3,6.2,8.1,9.1,10.1/rA:16O1O1O1NNN2NC3CC3HHHHHH/rB:;;;;s3s4;;s1s4s5;s4;s2s5s7;s5;s9;s9;s9;s7;s7;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000026311 EM64L-G09RevD.01 28-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C3H6N4O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 140.0571 0 1 AuxInfo=1/0/N:9,10,8,7,5,6,4,2,1,3/CRV:2.3,3.3,6.2,8.1,9.1,10.1/rA:16O1O1O1NNN2NC3CC3HHHHHH/rB:;;;;s3s4;;s1s4s5;s4;s2s5s7;s5;s9;s9;s9;s7;s7;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31008.inp" -scrdir="/scratch/" chk=000026311-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 000026311 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 16 14 14 14 14 12 12 12 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000914 0.000197 0.004396 0.001554 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.021739e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 528.0967953025 112 264 112 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0571 AuxInfo=1/0/N:9,10,8,7,5,6,4,2,1,3/CRV:2.3,3.3,6.2,8.1,9.1,10.1/rA:16O1O1O1NNN2NC3CC3HHHHHH/rB:;;;;s3s4;;s1s4s5;s4;s2s5s7;s5;s9;s9;s9;s7;s7;/rC:;;;;;;;;;;;;;;;; 0.000000 2.942578 0.000000 4.599834 6.227966 0.000000 2.353804 4.392141 2.249626 0.000000 2.381218 2.381021 3.881238 2.358017 0.000000 3.580220 4.957660 1.277649 1.393828 2.603769 0.000000 4.365901 2.330192 5.737267 4.652722 2.335334 4.526703 0.000000 1.245763 2.963950 3.583605 1.470239 1.390567 2.443493 3.670234 0.000000 2.851505 5.487820 2.709906 1.471623 3.738431 2.507540 6.067767 2.558226 0.000000 3.021056 1.252176 5.285716 3.743638 1.432216 4.010025 1.391414 2.513481 5.044412 0.000000 3.218448 3.285634 3.257131 2.371141 1.029947 2.028281 2.498812 2.036508 3.842711 2.146107 0.000000 2.341907 5.235509 3.776856 2.084913 3.926050 3.381357 6.234367 2.564838 1.098792 5.046292 4.296896 0.000000 3.609979 6.170336 2.707620 2.118940 4.355495 2.815217 6.632582 3.280800 1.103451 5.679477 4.347127 1.810787 0.000000 3.611198 6.172201 2.707309 2.118880 4.356697 2.815336 6.633702 3.280860 1.103447 5.681754 4.347711 1.810764 1.788130 0.000000 4.843253 3.259131 5.304626 4.625028 2.543355 4.194761 1.018347 3.932610 6.091197 2.139682 2.272694 6.432177 6.585222 6.585621 0.000000 5.066938 2.542261 6.754606 5.614084 3.264865 5.542449 1.017452 4.530631 7.000302 2.058700 3.514181 7.086831 7.579515 7.580355 1.753352 0.000000 C3H6N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.0571 AuxInfo=1/0/N:9,10,8,7,5,6,4,2,1,3/CRV:2.3,3.3,6.2,8.1,9.1,10.1/rA:16O1O1O1NNN2NC3CC3HHHHHH/rB:;;;;s3s4;;s1s4s5;s4;s2s5s7;s5;s9;s9;s9;s7;s7;/rC:;;;;;;;;;;;;;;;; 2.5043468 0.7800293 0.5970392 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 2628 NPrTT= 13758 LenC2= 2458 LenP2D= 8868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 112 RedAO= T EigKep= 4.91D-03 NBF= 112 NBsUse= 112 1.00D-06 EigRej= -1.00D+00 NBFU= 112 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 111 111 111 111 111 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -561.524740049386 -561.443886228450 0.080853820936 -559.163251199232 2.280635029218 -561.325927148357 -2.162675949124 -561.870823706215 -0.544896557858 -561.867896287418 0.002927418797 -561.891758753575 -0.023862466157 -561.904656175091 -0.012897421516 -561.905170865722 -0.000514690631 -561.905231949398 -0.000061083676 -561.905240940779 -0.000008991381 -561.905245667434 -0.000004726655 -561.905251374561 -0.000005707127 -561.905253281655 -0.000001907094 -561.905271122140 -0.000017840485 -561.905271094135 0.000000028005 -561.905271180055 -0.000000085921 -561.905271202423 -0.000000022367 -561.905271213028 -0.000000010605 -561.905271216414 -0.000000003386 -561.905271216574 -0.000000000160 -561.905271216587 -0.000000000013 -561.905271216589 -0.000000000002 -561.905271217 23 5.596200677908e+02 -2.373439219388e+03 7.238170850779e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=21026847. IVT= 57742 IEndB= 57742 NGot= 402653184 MDV= 382570487 LenX= 382570487 LenY= 382557502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652908 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=21016484. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 6328 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 5.51D-15 1.96D-09 XBig12= 2.24D+02 8.76D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 5.51D-15 1.96D-09 XBig12= 1.38D+02 3.27D+00. 48 vectors produced by pass 2 Test12= 5.51D-15 1.96D-09 XBig12= 5.60D-01 1.09D-01. 48 vectors produced by pass 3 Test12= 5.51D-15 1.96D-09 XBig12= 2.61D-04 2.18D-03. 38 vectors produced by pass 4 Test12= 5.51D-15 1.96D-09 XBig12= 9.68D-08 4.43D-05. 9 vectors produced by pass 5 Test12= 5.51D-15 1.96D-09 XBig12= 7.22D-12 3.68D-07. 2 vectors produced by pass 6 Test12= 5.51D-15 1.96D-09 XBig12= 9.55D-16 3.72D-09. InvSVY: IOpt=1 It= 1 EMax= 6.65D-15 Solved reduced A of dimension 241 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 75.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 101.462 4.715 88.916 -0.007 0.004 35.689 168.339 48.726 230.992 -0.039 -0.017 52.112 (Enter /mnt/data/applications/G09/g09/l716.exe) PT332.500S 2017-04-28T22:40:42.000+02:00 -18.81847 -18.78007 -18.75160 -14.14810 -14.10507 -14.06696 -14.04259 -10.07284 -10.05808 -9.95363 -1.08284 -1.01043 -0.97866 -0.91278 -0.87865 -0.84256 -0.71357 -0.66817 -0.59962 -0.55027 -0.53648 -0.50072 -0.48102 -0.47016 -0.46094 -0.41911 -0.40297 -0.39038 -0.38120 -0.37302 -0.37272 -0.36570 -0.27201 -0.26595 -0.26274 -0.24843 -0.23372 -0.21854 -0.13865 -0.05476 0.00916 0.02236 0.05138 0.07875 0.08421 0.08959 0.10786 0.11919 0.13785 0.15038 0.17689 0.19061 0.19979 0.20298 0.22751 0.25485 0.25588 0.28182 0.29174 0.30884 0.32870 0.33840 0.34400 0.41696 0.41698 0.42878 0.43590 0.48116 0.49181 0.50415 0.52524 0.53981 0.56145 0.57567 0.58796 0.58978 0.65991 0.70223 0.70965 0.72945 0.76343 0.77276 0.78422 0.80190 0.85451 0.86850 0.89803 0.92542 0.94410 0.98302 1.02658 1.04355 1.08518 1.10208 1.12266 1.16247 1.30427 1.33646 1.35404 1.63338 1.63717 1.67440 22.29931 22.36894 22.52120 31.26594 31.40392 31.43289 31.43769 41.47303 41.50742 41.52682 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N N N C C C H H H H H H -0.191285 -0.218575 -0.233504 -0.167481 -0.454480 0.035144 -0.647418 0.386484 -0.618748 0.298353 0.339097 0.278625 0.260328 0.260306 0.319128 0.354024 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O O N N N N C C C -0.191285 -0.218575 -0.233504 -0.167481 -0.115383 0.035144 0.025734 0.386484 0.180512 0.298353 0.00000 -1.64636035e-01 -1.45158604e+00 -3.06727089e-03 1.01462280e+02 4.71496138e+00 8.89158468e+01 -7.19358248e-03 3.78627768e-03 3.56894318e+01 -12.5495 -10.4794 -0.0006 -0.0005 0.0003 6.2978 7.3995 84.7079 117.1168 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 -12.2633 84.7050 117.1161 126.6938 128.7243 213.4494 242.8058 315.5752 364.0090 377.7183 390.3843 397.0812 496.8714 548.2426 568.5311 691.4206 726.0681 761.5381 782.4521 848.9935 896.0640 908.3646 1061.3572 1116.4548 1120.4515 1189.8204 1247.8555 1317.7479 1369.3975 1417.5487 1462.6074 1468.6438 1486.1224 1616.2045 1669.9315 1722.2470 3007.8451 3093.9906 3149.4090 3409.4093 3535.6274 3690.6050 5.7917 3.9134 4.1600 6.4652 1.1804 6.5696 9.8495 3.5994 4.8353 1.2853 7.1813 4.0296 8.8973 1.1545 4.0955 8.8578 3.6289 5.6023 1.4321 5.8341 3.5422 3.6267 2.0477 1.3275 3.1778 2.5934 3.8526 4.1663 8.3214 1.2086 1.0428 1.0926 2.0053 1.1886 5.0451 9.6063 1.0336 1.1011 1.1011 1.0770 1.0462 1.1041 0.0005 0.0165 0.0336 0.0611 0.0115 0.1764 0.3421 0.2112 0.3775 0.1080 0.6448 0.3743 1.2942 0.2044 0.7800 2.4949 1.1271 1.9143 0.5166 2.4776 1.6757 1.7631 1.3590 0.9749 2.3505 2.1631 3.5345 4.2625 9.1940 1.4309 1.3143 1.3885 2.6094 1.8292 8.2893 16.7880 5.5093 6.2101 6.4346 7.3760 7.7055 8.8603 13.5654 7.4862 4.4775 13.6140 0.1099 0.0021 6.2672 3.9496 7.6185 49.4968 5.5810 21.8022 2.4397 238.4039 44.7217 2.3474 4.5111 42.4179 167.1707 51.7297 10.5101 243.8971 5.3963 0.4545 81.4728 27.0581 109.3266 132.6432 160.4451 38.9194 23.6899 41.8056 941.8093 34.8509 13.6617 468.8951 9.7289 11.5673 0.4075 86.0505 51.3734 44.1850 8 8 8 7 7 7 7 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.21 0.00 0.00 0.41 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 -0.27 0.00 0.00 -0.09 0.00 0.00 -0.05 0.00 0.00 0.05 0.00 0.00 0.04 0.00 0.00 -0.13 0.02 0.07 -0.02 -0.02 -0.07 -0.02 0.00 0.00 -0.78 0.00 0.00 -0.16 0.00 0.00 0.19 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 0.15 0.00 0.00 -0.16 0.00 0.00 0.13 0.00 0.00 -0.33 0.00 0.00 -0.02 0.00 0.00 0.16 0.00 0.00 -0.27 -0.22 0.03 -0.48 0.22 -0.03 -0.48 0.00 0.00 -0.15 0.00 0.00 -0.28 0.00 0.00 0.23 0.00 0.00 0.07 0.00 0.00 0.20 0.00 0.00 -0.15 0.00 0.00 -0.30 0.00 0.00 -0.01 0.00 0.00 0.08 0.00 0.00 -0.06 0.00 0.00 -0.09 0.00 0.00 -0.04 0.00 0.00 -0.44 0.00 0.00 -0.47 0.23 0.27 0.13 -0.23 -0.28 0.13 0.00 0.00 0.11 0.00 0.00 0.22 -0.10 0.19 0.00 0.18 -0.14 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