Gaussian 09 GINC-KIMIK2029 CBGUSER 000228461 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 148.07580000000002 0 1 AuxInfo=1/0/N:11,10,6,7,9,8,5,4,1,3,2/CRV:1.3,2.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s2s4;s3s5;s8;s9s10;s6;s6;s7;s7;s5;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11256.inp" -scrdir="/scratch/" chk=000228461.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 7 19 8 9 5 6 8 9 16 7 12 13 14 15 10 11 11 17 18 1.4293 0.9813 1.2167 1.2152 1.4094 1.4904 1.4266 1.4224 1.0339 1.5369 1.1143 1.1207 1.1095 1.1041 1.4853 1.4828 1.3362 1.0953 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 5 5 6 4 4 9 4 4 4 7 7 12 1 1 1 6 6 14 2 2 4 3 3 5 8 8 11 9 9 10 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 6 8 8 9 16 16 7 12 13 12 13 13 6 14 15 14 15 15 4 10 10 5 11 11 11 17 17 10 18 18 110.5986 114.7121 119.3876 119.0648 120.9067 113.9668 117.7489 114.0568 109.3163 106.4715 109.8879 109.9044 106.9181 110.4883 102.9927 110.5027 110.6602 112.4686 109.3205 118.6918 124.9984 116.0472 117.3704 126.4644 115.9658 122.0169 114.4177 123.5626 121.2984 114.9379 123.7615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 19 19 19 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 16 16 4 4 4 12 12 12 13 13 13 2 2 4 4 3 3 5 5 8 8 17 17 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 11 6 14 15 9 16 9 16 7 12 13 7 12 13 2 10 2 10 3 11 3 11 1 14 15 1 14 15 1 14 15 11 17 11 17 10 18 10 18 9 18 9 18 78.619 -163.1674 -46.5015 -176.8798 33.8069 -26.0785 -175.3919 71.7975 -51.6545 -166.8176 -79.1045 157.4436 42.2804 -166.1685 19.4212 -16.6335 168.9563 -166.2592 18.5366 -18.0582 166.7376 -80.9811 165.6032 43.0158 42.161 -71.2547 166.1579 159.555 46.1393 -76.4481 178.8181 -0.5954 -7.1691 173.4174 179.4055 -0.0616 -5.8914 174.6414 0.6307 -179.9505 179.9898 -0.5914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 102 114 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3245 LenP2D= 11721. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.98D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00295 0.00434 0.00494 0.00799 0.01155 0.01292 0.01590 0.01877 0.02133 0.02254 0.03360 0.03688 0.04705 0.05425 0.06006 0.06462 0.09393 0.11427 0.12833 0.13588 0.14772 0.15627 0.15994 0.17471 0.21981 0.22685 0.23116 0.24237 0.24693 0.25554 0.27046 0.28168 0.31660 0.32153 0.32734 0.33077 0.33192 0.33379 0.33604 0.34217 0.34336 0.38465 0.39365 0.40317 0.42932 0.43223 0.50964 0.52416 0.57175 0.81505 0.97071 RFO step: Lambda=-1.48936523D-06. 1 2 3 0.00188843 0.00000234 0.00000000 0.00000603 0.00000577 0.00000577 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 2.80015 1.86663 2.40962 2.40242 2.67199 2.78414 2.65768 2.63990 1.95780 2.89396 2.09297 2.08455 2.09341 2.09350 2.79040 2.79549 2.58642 2.06774 2.06771 1.94198 2.02841 2.13240 2.11527 2.17322 1.97308 2.11939 1.97780 1.91370 1.83724 1.90160 1.93186 1.89978 1.85770 1.92512 1.93512 1.90153 1.93142 1.91218 2.11375 2.17237 1.99704 2.11133 2.18394 1.98786 2.14490 2.00480 2.13341 2.12964 2.01886 2.13453 3.08896 -1.13396 0.98733 3.05866 -0.28120 0.04357 2.98690 1.01693 -1.11183 3.13039 -2.24982 1.90460 -0.13637 3.11401 -0.01908 0.10512 -3.02797 3.07690 -0.05415 0.14935 -2.98170 -1.18847 3.01896 0.91555 0.94703 -1.12873 3.05105 3.03547 0.95971 -1.14371 -3.11902 0.00946 0.01373 -3.14097 -3.08339 0.03922 0.04715 -3.11343 -0.02952 3.13232 3.12614 0.00479 0.00009 0.00000 0.00002 0.00019 0.00034 0.00005 0.00022 0.00002 0.00012 -0.00033 -0.00002 0.00015 -0.00014 0.00003 -0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00019 -0.00002 0.00002 0.00000 -0.00014 -0.00004 0.00018 -0.00030 0.00004 0.00019 0.00010 0.00002 -0.00005 -0.00017 0.00002 0.00002 -0.00001 0.00011 0.00002 0.00005 -0.00004 -0.00001 0.00005 -0.00012 0.00007 -0.00002 0.00014 -0.00012 0.00009 0.00003 -0.00012 0.00005 -0.00005 0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00001 0.00003 -0.00003 0.00001 0.00005 -0.00001 -0.00003 0.00004 -0.00005 0.00002 0.00003 -0.00001 0.00001 -0.00002 0.00002 0.00009 0.00000 -0.00005 0.00002 -0.00007 -0.00003 0.00004 -0.00005 0.00003 0.00004 -0.00004 -0.00003 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00032 -0.00013 0.00010 0.00008 0.00055 -0.00012 0.00002 0.00031 -0.00002 -0.00029 -0.00002 -0.00004 -0.00015 -0.00014 0.00019 0.00006 0.00006 -0.00002 0.00002 -0.00055 -0.00019 0.00007 0.00052 -0.00036 -0.00014 0.00004 -0.00070 -0.00029 0.00086 -0.00031 0.00001 0.00050 -0.00093 0.00029 0.00005 -0.00013 0.00028 0.00040 0.00013 -0.00030 0.00016 0.00011 -0.00033 0.00021 -0.00012 0.00018 -0.00006 0.00004 -0.00007 0.00002 0.00120 0.00066 0.00140 0.00177 -0.00038 -0.00206 -0.00420 0.00293 0.00402 0.00311 0.00668 0.00777 0.00686 0.00196 0.00296 -0.00201 -0.00101 -0.00004 -0.00010 0.00231 0.00225 -0.00083 -0.00058 -0.00117 -0.00190 -0.00166 -0.00225 -0.00147 -0.00122 -0.00182 -0.00096 -0.00054 -0.00200 -0.00158 0.00103 0.00066 0.00109 0.00072 0.00000 0.00039 -0.00046 -0.00006 0.00023 0.00025 -0.00010 0.00011 0.00040 0.00032 0.00039 -0.00030 0.00033 -0.00046 -0.00010 0.00040 -0.00021 0.00022 -0.00026 -0.00012 -0.00002 0.00003 -0.00004 -0.00031 0.00010 0.00027 -0.00041 -0.00026 -0.00035 0.00112 -0.00017 -0.00012 0.00025 0.00020 0.00026 -0.00044 0.00004 -0.00086 -0.00022 0.00025 0.00049 0.00029 0.00003 0.00025 -0.00029 0.00013 -0.00014 0.00001 0.00001 0.00066 -0.00066 0.00029 0.00034 -0.00062 -0.00001 -0.00014 -0.00050 -0.00082 0.00219 -0.00043 0.00257 -0.00168 -0.00173 -0.00129 -0.00201 -0.00206 -0.00162 -0.00118 -0.00005 -0.00081 0.00031 0.00111 0.00084 -0.00196 -0.00224 -0.00109 -0.00024 -0.00106 -0.00122 -0.00036 -0.00118 -0.00147 -0.00062 -0.00144 0.00121 0.00136 0.00004 0.00018 -0.00109 -0.00071 -0.00080 -0.00042 0.00040 -0.00001 0.00024 -0.00017 0.00056 0.00012 0.00000 0.00020 0.00095 0.00019 0.00042 0.00000 0.00031 -0.00075 -0.00013 0.00036 -0.00037 0.00008 -0.00006 -0.00006 0.00005 0.00001 -0.00003 -0.00086 -0.00008 0.00034 0.00013 -0.00061 -0.00046 0.00120 -0.00088 -0.00041 0.00111 -0.00010 0.00027 0.00006 -0.00089 -0.00057 -0.00017 0.00012 0.00077 0.00069 0.00016 -0.00004 -0.00013 0.00024 -0.00046 0.00022 -0.00011 0.00083 -0.00072 0.00034 0.00026 -0.00060 0.00119 0.00052 0.00089 0.00095 0.00180 -0.00249 -0.00164 0.00125 0.00229 0.00182 0.00467 0.00571 0.00524 0.00078 0.00291 -0.00282 -0.00070 0.00107 0.00073 0.00035 0.00001 -0.00192 -0.00082 -0.00223 -0.00312 -0.00202 -0.00343 -0.00294 -0.00184 -0.00325 0.00025 0.00082 -0.00196 -0.00139 -0.00007 -0.00005 0.00029 0.00030 0.00040 0.00038 -0.00022 -0.00024 2.80071 1.86675 2.40962 2.40262 2.67294 2.78433 2.65810 2.63991 1.95811 2.89321 2.09285 2.08492 2.09304 2.09358 2.79034 2.79543 2.58648 2.06774 2.06768 1.94112 2.02833 2.13274 2.11539 2.17261 1.97261 2.12058 1.97692 1.91329 1.83835 1.90150 1.93213 1.89984 1.85681 1.92456 1.93495 1.90165 1.93220 1.91287 2.11390 2.17232 1.99691 2.11158 2.18348 1.98808 2.14479 2.00563 2.13269 2.12998 2.01912 2.13393 3.09015 -1.13344 0.98823 3.05962 -0.27939 0.04108 2.98525 1.01818 -1.10954 3.13220 -2.24515 1.91031 -0.13112 3.11479 -0.01617 0.10229 -3.02866 3.07797 -0.05342 0.14970 -2.98168 -1.19038 3.01814 0.91332 0.94392 -1.13074 3.04762 3.03253 0.95787 -1.14696 -3.11877 0.01028 0.01178 3.14083 -3.08345 0.03916 0.04744 -3.11313 -0.02911 3.13270 3.12592 0.00455 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000337 0.000093 0.007723 0.001889 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.893357e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 4 4 4 5 5 6 6 6 7 7 8 9 10 10 11 7 19 8 9 5 6 8 9 16 7 12 13 14 15 10 11 11 17 18 1.4818 0.9878 1.2751 1.2713 1.414 1.4733 1.4064 1.397 1.036 1.5314 1.1076 1.1031 1.1078 1.1078 1.4766 1.4793 1.3687 1.0942 1.0942 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 7 5 5 6 4 4 9 4 4 4 7 7 12 1 1 1 6 6 14 2 2 4 3 3 5 8 8 11 9 9 10 1 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 19 6 8 8 9 16 16 7 12 13 12 13 13 6 14 15 14 15 15 4 10 10 5 11 11 11 17 17 10 18 18 111.2675 116.2195 122.1774 121.1958 124.5163 113.049 121.4319 113.3195 109.647 105.2659 108.9539 110.6874 108.8492 106.4381 110.3014 110.8743 108.9498 110.6623 109.5597 121.1087 124.4674 114.422 120.9705 125.1304 113.8961 122.8934 114.8667 122.2354 122.0194 115.6719 122.2993 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 19 19 19 6 6 8 8 5 5 5 8 8 8 5 5 6 6 4 4 16 16 4 4 4 12 12 12 13 13 13 2 2 4 4 3 3 5 5 8 8 17 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 7 7 7 5 5 5 5 6 6 6 6 6 6 8 8 8 8 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 11 11 11 6 14 15 9 16 9 16 7 12 13 7 12 13 2 10 2 10 3 11 3 11 1 14 15 1 14 15 1 14 15 11 17 11 17 10 18 10 18 9 18 9 176.9846 -64.9713 56.5701 175.2485 -16.1114 2.4963 171.1365 58.2658 -63.7033 179.358 -128.9054 109.1255 -7.8131 178.4195 -1.093 6.0228 -173.4897 176.2933 -3.1025 8.5572 -170.8385 -68.0941 172.9737 52.457 54.261 -64.6712 174.8121 173.9194 54.9872 -65.5295 -178.7068 0.542 0.7869 180.0357 -176.6652 2.2471 2.7014 -178.3864 -1.6912 179.4686 179.1146 -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 = 0.0|-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|-DE/DX = 0.0|-DE/DX = -0.0001|-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 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,10,6,7,9,8,5,4,1,3,2/CRV:1.3,2.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s2s4;s3s5;s8;s9s10;s6;s6;s7;s7;s5;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.595593 0.000000 4.911840 5.319484 0.000000 3.172999 2.276392 3.532609 0.000000 3.128953 3.534813 2.255957 1.409395 0.000000 2.437755 2.765939 4.692926 1.490381 2.442115 0.000000 1.429315 3.410252 5.256037 2.539810 3.131942 1.536870 0.000000 4.168352 1.216679 4.105908 1.426559 2.448411 2.514367 3.279979 0.000000 4.372900 4.109344 1.215179 2.463575 1.422440 3.775849 4.422628 2.894011 0.000000 5.141805 2.399844 3.591010 2.470200 2.805842 3.839995 4.510404 1.485266 2.458197 0.000000 5.221608 3.591072 2.411858 2.828047 2.463515 4.295202 4.942718 2.468993 1.482781 1.336228 0.000000 2.578521 3.766117 4.749151 2.135767 2.658574 1.114273 2.183733 3.405135 4.038650 4.601476 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0.000000 2.135863 4.623214 6.156452 3.444506 4.042467 2.162005 1.107785 4.498136 5.411178 5.787109 6.147444 2.514466 2.474727 0.000000 2.143081 3.979408 5.208963 2.733783 3.259416 2.183995 1.107834 3.656231 4.431486 4.745038 5.054674 3.089066 2.568790 1.810033 0.000000 1.898138 4.387184 2.603760 2.054188 1.036025 2.517553 2.608019 3.341510 2.129409 3.797431 3.377160 2.694623 3.567815 3.597846 3.004702 0.000000 6.265184 2.659033 4.593447 3.392535 3.867291 4.670822 5.753384 2.176353 3.498654 1.094198 2.160599 5.219099 4.625402 6.643560 5.587147 4.888921 0.000000 6.069795 4.591084 2.685717 3.898177 3.386512 5.361975 6.160107 3.503942 2.188161 2.161241 1.094185 5.737351 5.816468 7.217682 6.067890 4.278805 2.536994 0.000000 0.987778 5.841381 4.915167 3.850415 3.540130 3.297519 2.057469 5.181194 4.656825 6.020651 5.829914 3.528760 4.180405 2.462847 2.421427 2.640585 7.049790 6.744735 0.000000 1.3718081 1.0279300 0.6051926 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 3403 NPrTT= 17646 LenC2= 3235 LenP2D= 11632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.99D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.535044723385 -567.532492041292 0.002552682093 -567.765866250535 -0.233374209243 -566.858163638684 0.907702611851 -567.789272306952 -0.931108668268 -567.837665900674 -0.048393593722 -567.866984549762 -0.029318649089 -567.872116974102 -0.005132424340 -567.872314061346 -0.000197087244 -567.872351694592 -0.000037633245 -567.872354842648 -0.000003148056 -567.872432612878 -0.000077770230 -567.872432103250 0.000000509628 -567.872432812442 -0.000000709193 -567.872432968728 -0.000000156286 -567.872432980857 -0.000000012129 -567.872432981560 -0.000000000703 -567.872432981660 -0.000000000100 -567.872432981682 -0.000000000023 -567.872432981683 0.000000000000 -567.872432982 20 5.658689096021e+02 -2.570862492756e+03 8.161848749179e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.21470061e-01 -2.83895109e-01 8.12625631e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.000651104 0.026923237 -0.005473840 -0.045924479 -0.063448048 -0.003149620 0.050218217 0.060852557 -0.000247019 -0.013222616 -0.003083995 -0.007709807 0.007574445 -0.002546414 0.004198106 -0.002675069 -0.020065899 0.013441333 -0.008662971 -0.006427163 0.003445485 0.037118853 0.050983245 0.011038440 -0.042716971 -0.039097668 -0.003658385 -0.021115387 -0.021835243 0.001488848 0.016009309 0.026105773 0.000786671 0.001772737 -0.001887798 -0.005424772 0.005772708 0.007568525 -0.005242861 0.004829677 -0.006296945 0.001928171 -0.000183362 -0.007039242 0.001881820 0.005287670 -0.003181955 -0.003703563 -0.000001726 0.000687343 -0.000205104 -0.000152088 -0.000301251 0.000488099 0.006722156 0.002090942 -0.003882002 0.063448048 0.020472118 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -567.895497602664 -567.895609698915 -0.000112096251 -567.895593008735 0.000016690180 -567.895611318548 -0.000018309813 -567.895611801781 -0.000000483232 -567.895676776883 -0.000064975103 -567.895676531687 0.000000245197 -567.895676884130 -0.000000352443 -567.895676895437 -0.000000011307 -567.895676912862 -0.000000017425 -567.895676916326 -0.000000003463 -567.895676916365 -0.000000000040 -567.895676916389 -0.000000000024 -567.895676916 13 5.653836861193e+02 -2.560733662318e+03 8.116608964933e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103857. IVT= 67728 IEndB= 67728 NGot= 939524096 MDV= 907444368 LenX= 907444368 LenY= 907428051 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= 8001 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805704 -18.741480 -18.735129 -14.093950 -14.072008 -10.015745 -10.012223 -9.986399 -9.965446 -9.941624 -9.940536 -0.988284 -0.966894 -0.946460 -0.918281 -0.794849 -0.757567 -0.712112 -0.626119 -0.616436 -0.585699 -0.521682 -0.506304 -0.479722 -0.471562 -0.445784 -0.428478 -0.409011 -0.389705 -0.384261 -0.370197 -0.358072 -0.351869 -0.345558 -0.328389 -0.298310 -0.267317 -0.254267 -0.218418 -0.210102 -0.191544 -0.104173 -0.025113 -0.001046 0.050523 0.057865 0.067510 0.081391 0.097245 0.104081 0.120207 0.124153 0.138349 0.148268 0.159619 0.163595 0.180047 0.197035 0.211089 0.223875 0.236783 0.246218 0.262857 0.279112 0.298685 0.310279 0.325103 0.328549 0.334666 0.345505 0.356208 0.366412 0.382488 0.404528 0.415539 0.428025 0.451518 0.457532 0.472344 0.502347 0.536010 0.562874 0.596688 0.616501 0.624110 0.637857 0.685565 0.721334 0.761367 0.769383 0.792506 0.797970 0.818182 0.825414 0.839925 0.860356 0.880160 0.905961 0.928926 0.947520 0.951723 1.010587 1.030167 1.068942 1.096395 1.131794 1.148460 1.199779 1.228081 1.337528 1.381580 1.458734 1.592101 1.664812 1.727427 22.273343 22.452929 22.479849 22.524338 22.577393 22.675062 31.419116 31.469466 41.425942 41.545292 41.579160 29.119297 29.117898 29.117908 22.046287 22.045030 15.957446 15.957641 15.959996 15.956701 15.954213 15.954865 2.064612 2.542896 2.517352 2.546927 2.059467 1.715993 1.755492 1.697164 1.648047 1.708128 1.514395 1.517535 1.477706 1.536858 1.404709 1.285594 1.342550 1.469611 1.401255 1.884351 1.995644 1.572531 2.261676 2.026015 1.590172 2.187018 1.765659 2.380378 2.393313 2.241513 1.767413 2.172637 1.550843 2.626405 2.085182 1.951560 1.641818 1.295544 1.512512 1.530151 1.402461 1.770024 1.454919 1.572168 1.434241 1.542416 1.494107 1.630963 1.201347 1.317246 1.648087 1.928313 1.517598 1.854201 2.302357 1.771443 1.838029 1.613981 2.092286 2.084783 1.948433 2.052595 1.896765 1.781399 1.919162 2.292801 1.919006 2.214387 3.412859 2.575881 2.235868 2.746781 2.328246 2.371845 2.296458 2.641970 2.443844 2.587470 2.682138 2.599176 2.654139 2.785274 2.967096 2.532408 2.751273 3.023620 3.018163 2.950931 2.985556 2.879972 2.879457 2.595237 2.626484 2.805157 2.656021 2.751812 3.388073 2.723445 2.891676 3.510045 3.756945 4.649525 5.171809 5.250042 57.414544 57.405883 57.405182 57.385549 57.383933 57.391407 80.096223 80.050464 105.852672 105.845407 105.841130 5.653836861193D+02 PT1435.600S Sat Jan 6 17:00:45 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.431190 -0.235722 -0.223389 -0.109579 -0.362338 -0.398500 -0.315140 0.219545 0.161241 -0.254010 -0.235637 0.238521 0.256692 0.229048 0.227876 0.343978 0.266523 0.266203 0.355877 0.00000 -10.01575 -10.01222 -9.98640 -9.96545 -9.94162 -9.94054 -0.98828 -0.96689 -0.94646 -0.91828 -0.79485 -0.75757 -0.71211 -0.62612 -0.61644 -0.58570 -0.52168 -0.50630 -0.47972 -0.47156 -0.44578 -0.42848 -0.40901 -0.38970 -0.38426 -0.37020 -0.35807 -0.35187 -0.34556 -0.32839 -0.29831 -0.26732 -0.25427 -0.21842 -0.21010 -0.19154 -0.10417 -0.02511 -0.00105 0.05052 0.05787 0.06751 0.08139 0.09724 0.10408 0.12021 0.12415 0.13835 0.14827 0.15962 0.16359 0.18005 0.19704 0.21109 0.22388 0.23678 0.24622 0.26286 0.27911 0.29869 0.31028 0.32510 0.32855 0.33467 0.34550 0.35621 0.36641 0.38249 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13231 0.85960 0.93766 0.91529 1.22607 0.98847 1.23373 0.48515 0.25391 0.46294 1.13253 0.85918 0.97191 0.86495 1.21359 1.09809 1.06134 0.39209 0.30709 0.39709 1.13253 0.85917 0.97378 0.86074 1.21798 1.09952 1.05263 0.41233 0.28196 0.38805 1.15926 0.83099 0.83139 0.70131 0.95797 0.91279 1.17290 0.10176 0.04354 0.39362 1.15924 0.83103 0.83658 0.73496 0.97949 0.92057 1.17424 0.11750 0.14111 0.43492 1.17425 0.81423 0.73414 0.63106 0.76312 0.98459 0.91530 0.04819 0.15915 0.13746 1.17443 0.81427 0.74727 0.61330 0.91953 0.71047 0.94808 0.15185 0.03760 0.18046 1.17448 0.81419 0.79097 0.21086 0.90554 0.82432 0.78458 0.06298 0.04319 0.16866 1.17449 0.81419 0.79077 0.21005 0.82732 0.90943 0.77535 0.05798 0.10015 0.16496 1.17443 0.81409 0.76253 0.53007 0.89129 0.96547 0.74468 0.04460 0.09921 0.22180 1.17445 0.81409 0.76530 0.52699 0.95374 0.90270 0.73954 0.15996 -0.02634 0.22674 0.50742 0.23573 0.49915 0.23411 0.51285 0.26810 0.51161 0.26366 0.46262 0.14494 0.50780 0.23172 0.50800 0.23116 0.48209 0.14369 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.495119 -0.297864 -0.278712 -0.105517 -0.329635 -0.361479 -0.297252 0.220237 0.175328 -0.248172 -0.237161 0.256854 0.266744 0.219047 0.224729 0.392440 0.260481 0.260832 0.374219 0.00000 -1.71651999e+00 3.52320644e-01 -3.85251514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3630 0.8955 -0.9792 4.5603 -54.0415 -77.3203 -62.9458 -18.2552 4.0082 -0.0514 10.7277 -12.5511 1.8234 -18.2552 4.0082 -0.0514 -41.2483 37.3548 -4.7654 -15.4939 -12.0149 -8.5733 -8.6354 6.5850 -15.3681 14.0883 -1114.0386 -958.7954 -118.8491 -63.9885 62.5237 -74.9120 50.0399 45.7812 51.3716 -350.4407 -222.2373 -165.8124 3.5611 53.9837 9.8640 0 -567.8956769 4.941E-9 1.36E-4 7.9757824,-9.3314187,1.3556363,-13.5722623,2.9800015,-0.0382008 C01 [X(C6H8N2O3)] -1.71652 0.3523206 -0.3852515 @ 0.000171017 0.000127487 0.000154121 0.000029869 -0.000029966 0.000073545 0.000167119 0.000126366 -0.000005701 -0.000117964 0.000060799 0.000093817 0.000265140 0.000396049 -0.000117541 -0.000207402 0.000213751 -0.000044832 -0.000027193 -0.000422437 -0.000047521 0.000003788 -0.000127107 -0.000238103 -0.000191104 -0.000286878 -0.000005395 -0.000093723 -0.000159520 0.000120379 0.000040295 0.000138826 -0.000003952 0.000039425 0.000003803 -0.000025256 -0.000154775 -0.000089839 0.000065340 0.000161291 0.000055308 0.000034900 0.000026501 0.000060261 -0.000049466 -0.000149558 0.000041702 0.000055514 0.000106756 0.000047019 -0.000025274 -0.000012670 -0.000081004 -0.000003439 -0.000056813 -0.000074622 -0.000031135 148.07580000000002 AuxInfo=1/0/N:11,10,6,7,9,8,5,4,1,3,2/CRV:1.3,2.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s2s4;s3s5;s8;s9s10;s6;s6;s7;s7;s5;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000228461 EM64L-G09RevD.01 6-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H8N2O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.07580000000002 0 1 AuxInfo=1/0/N:11,10,6,7,9,8,5,4,1,3,2/CRV:1.3,2.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s2s4;s3s5;s8;s9s10;s6;s6;s7;s7;s5;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2609.inp" -scrdir="/scratch/" chk=000228461-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 000228461 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000445 0.000143 0.012521 0.003911 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.292642e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 615.7933457472 126 296 126 41 41 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,10,6,7,9,8,5,4,1,3,2/CRV:1.3,2.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s2s4;s3s5;s8;s9s10;s6;s6;s7;s7;s5;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 5.025530 0.000000 4.404839 5.498866 0.000000 2.972621 2.336001 3.635429 0.000000 2.741788 3.630215 2.322842 1.413957 0.000000 2.413543 2.836004 4.769871 1.473304 2.451663 0.000000 1.481777 4.025989 5.104205 2.510414 3.003841 1.531420 0.000000 4.343903 1.275115 4.224844 1.406385 2.468843 2.508988 3.665360 0.000000 3.983116 4.229835 1.271307 2.487839 1.396976 3.776708 4.344531 2.955201 0.000000 5.229334 2.436692 3.668799 2.423953 2.773932 3.806762 4.840872 1.476617 2.491717 0.000000 5.104100 3.673471 2.443152 2.804516 2.411254 4.270070 5.104425 2.499762 1.479311 1.368677 0.000000 2.591579 3.505634 4.945936 2.120041 2.761799 1.107554 2.161887 3.159711 4.067070 4.341693 4.680845 0.000000 3.388094 2.292065 5.647559 2.059922 3.338528 1.103099 2.180741 2.500828 4.542531 3.962310 4.733994 1.798038 0.000000 2.135864 4.623215 6.156453 3.444506 4.042467 2.162004 1.107785 4.498136 5.411178 5.787109 6.147445 2.514466 2.474727 0.000000 2.143081 3.979409 5.208963 2.733783 3.259416 2.183995 1.107833 3.656231 4.431487 4.745038 5.054674 3.089066 2.568789 1.810033 0.000000 1.898138 4.387185 2.603760 2.054188 1.036024 2.517553 2.608019 3.341510 2.129409 3.797430 3.377161 2.694622 3.567815 3.597846 3.004701 0.000000 6.265183 2.659033 4.593447 3.392535 3.867291 4.670822 5.753385 2.176352 3.498654 1.094198 2.160598 5.219098 4.625402 6.643560 5.587146 4.888920 0.000000 6.069795 4.591084 2.685718 3.898178 3.386513 5.361976 6.160108 3.503942 2.188161 2.161242 1.094185 5.737351 5.816468 7.217683 6.067890 4.278805 2.536994 0.000000 0.987778 5.841381 4.915168 3.850415 3.540130 3.297518 2.057469 5.181194 4.656825 6.020651 5.829914 3.528760 4.180405 2.462847 2.421427 2.640585 7.049789 6.744735 0.000000 C6H8N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.07580000000002 AuxInfo=1/0/N:11,10,6,7,9,8,5,4,1,3,2/CRV:1.3,2.3,5.3,6.3,10.1,11.1/rA:19OO1O1NNCCC3C3C3C3HHHHHHHH/rB:;;;s4;s4;s1s6;s2s4;s3s5;s8;s9s10;s6;s6;s7;s7;s5;s10;s11;s1;/rC:;;;;;;;;;;;;;;;;;;; 1.3718076 1.0279299 0.6051925 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= 3403 NPrTT= 17646 LenC2= 3235 LenP2D= 11632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.99D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 124 124 124 124 124 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -567.548597985210 -567.474402148501 0.074195836709 -567.771366650566 -0.296964502065 -565.049051410664 2.722315239902 -567.600910461254 -2.551859050590 -567.859181625373 -0.258271164119 -567.881489940880 -0.022308315507 -567.894674157216 -0.013184216336 -567.895579968601 -0.000905811385 -567.895647489774 -0.000067521173 -567.895657126094 -0.000009636320 -567.895658908660 -0.000001782566 -567.895684678488 -0.000025769828 -567.895684350329 0.000000328160 -567.895684779329 -0.000000429000 -567.895684803365 -0.000000024036 -567.895684814291 -0.000000010926 -567.895684814675 -0.000000000384 -567.895684814701 -0.000000000026 -567.895684814703 -0.000000000003 -567.895684815 20 5.653837088327e+02 -2.560733483749e+03 8.116607443545e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104065. IVT= 67936 IEndB= 67936 NGot= 402653184 MDV= 370573248 LenX= 370573248 LenY= 370556931 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= 8001 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33063220. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.81D-15 1.67D-09 XBig12= 3.13D+02 1.08D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.81D-15 1.67D-09 XBig12= 1.39D+02 1.98D+00. 57 vectors produced by pass 2 Test12= 5.81D-15 1.67D-09 XBig12= 8.76D-01 1.13D-01. 57 vectors produced by pass 3 Test12= 5.81D-15 1.67D-09 XBig12= 5.32D-04 2.73D-03. 42 vectors produced by pass 4 Test12= 5.81D-15 1.67D-09 XBig12= 1.17D-07 2.93D-05. 3 vectors produced by pass 5 Test12= 5.81D-15 1.67D-09 XBig12= 7.98D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 5.81D-15 1.67D-09 XBig12= 1.22D-15 5.57D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 275 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.031 6.956 113.604 3.116 -1.012 47.681 179.441 30.936 279.075 11.350 -7.290 73.482 (Enter /mnt/data/applications/G09/g09/l716.exe) PT515.200S Sat Jan 6 17:02:57 2018 -18.80570 -18.74149 -18.73513 -14.09395 -14.07201 -10.01575 -10.01222 -9.98639 -9.96544 -9.94163 -9.94055 -0.98828 -0.96689 -0.94646 -0.91828 -0.79485 -0.75757 -0.71211 -0.62612 -0.61644 -0.58570 -0.52168 -0.50630 -0.47972 -0.47156 -0.44578 -0.42848 -0.40901 -0.38970 -0.38426 -0.37020 -0.35808 -0.35187 -0.34556 -0.32839 -0.29831 -0.26732 -0.25427 -0.21842 -0.21011 -0.19154 -0.10417 -0.02512 -0.00104 0.05053 0.05786 0.06750 0.08140 0.09725 0.10409 0.12021 0.12415 0.13835 0.14827 0.15962 0.16359 0.18004 0.19703 0.21107 0.22387 0.23682 0.24623 0.26286 0.27912 0.29870 0.31028 0.32511 0.32855 0.33469 0.34548 0.35619 0.36641 0.38252 0.40453 0.41552 0.42801 0.45154 0.45747 0.47235 0.50234 0.53599 0.56288 0.59671 0.61649 0.62409 0.63783 0.68555 0.72130 0.76135 0.76940 0.79251 0.79795 0.81818 0.82542 0.83995 0.86038 0.88016 0.90596 0.92893 0.94751 0.95172 1.01059 1.03017 1.06895 1.09640 1.13178 1.14846 1.19976 1.22808 1.33754 1.38158 1.45872 1.59211 1.66481 1.72743 22.27334 22.45294 22.47984 22.52433 22.57740 22.67506 31.41912 31.46947 41.42595 41.54529 41.57916 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O N N C C C C C C H H H H H H H H -0.495128 -0.297779 -0.278704 -0.105394 -0.329725 -0.361401 -0.297230 0.220062 0.175408 -0.248178 -0.237202 0.256809 0.266734 0.219046 0.224713 0.392438 0.260472 0.260840 0.374218 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O O O N N C C C C C C -0.120910 -0.297779 -0.278704 -0.105394 0.062713 0.162143 0.146528 0.220062 0.175408 0.012294 0.023638 0.00000 1.73033779e+00 6.02507522e-02 -4.70024667e-01 1.05030620e+02 6.95607389e+00 1.13603640e+02 3.11647473e+00 -1.01227862e+00 4.76805265e+01 -7.0772 -6.1019 -0.0005 -0.0003 0.0005 8.4626 60.6165 103.1997 109.0938 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 60.5896 103.1971 109.0934 147.8813 234.5736 262.6407 293.7796 313.7370 339.7558 385.5015 425.9283 473.6762 523.5249 569.8796 576.4115 682.8534 710.6633 762.0838 797.4869 845.3359 859.2842 880.4250 961.1912 987.4201 1002.0643 1060.3887 1081.1784 1141.7325 1168.9571 1208.4444 1226.8981 1266.2721 1299.8940 1325.9732 1356.3516 1361.8580 1395.4516 1446.0528 1470.1109 1502.8275 1543.9737 1592.6420 1661.1493 2979.4436 2995.8684 3045.3380 3086.8932 3161.6659 3184.7585 3327.2937 3605.6831 3.9015 3.6724 9.2365 4.8519 4.1167 5.4924 4.3373 1.3360 2.8812 4.0449 4.8419 9.6591 2.6275 2.8012 4.7452 4.9564 5.2265 1.3834 4.0835 1.7285 2.7959 3.4383 2.0546 1.2814 3.4479 1.9362 1.9428 1.5372 1.5744 1.1785 2.2093 1.8153 2.7288 1.5040 2.1756 1.4925 1.4371 1.0878 1.1016 2.0092 7.0304 4.9482 6.6174 1.0565 1.0656 1.1075 1.0977 1.0877 1.1002 1.0830 1.0669 0.0084 0.0230 0.0648 0.0625 0.1335 0.2232 0.2206 0.0775 0.1960 0.3542 0.5175 1.2769 0.4243 0.5360 0.9289 1.3617 1.5552 0.4734 1.5301 0.7277 1.2163 1.5703 1.1184 0.7361 2.0399 1.2827 1.3381 1.1806 1.2676 1.0140 1.9594 1.7149 2.7166 1.5580 2.3581 1.6309 1.6488 1.3402 1.4027 2.6736 9.8744 7.3949 10.7586 5.5258 5.6347 6.0517 6.1629 6.4060 6.5747 7.0638 8.1721 1.8431 7.1008 11.7694 7.6365 2.7207 17.6778 0.9296 137.1631 13.2318 31.1251 3.4483 2.6647 8.9465 6.7147 0.2080 7.8026 7.5935 119.8116 10.5330 49.8204 18.5816 11.0820 33.0244 0.1824 44.4930 14.4722 13.9398 47.4391 31.0622 5.1535 75.9957 68.0048 6.7104 2.5535 37.0507 1.0504 8.2711 28.6201 5.1691 6.2226 38.4100 574.7435 30.5214 52.4938 18.3580 53.8473 6.1699 0.1643 5.1658 390.6425 15.7404 8 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.01 -0.07 0.27 -0.07 0.05 0.10 0.06 0.00 -0.09 0.00 0.04 -0.08 0.03 0.03 -0.10 0.03 0.06 -0.20 -0.03 -0.14 -0.09 -0.04 0.03 0.05 0.03 0.01 -0.06 -0.04 0.01 0.11 0.00 0.00 0.04 0.08 0.27 -0.15 0.05 0.04 -0.41 -0.02 -0.08 -0.24 -0.10 -0.41 -0.12 0.04 0.04 -0.03 -0.07 0.00 0.19 0.00 -0.02 0.08 0.03 -0.19 0.41 -0.06 -0.02 -0.01 0.00 0.02 0.04 0.08 -0.01 -0.04 -0.01 0.03 0.21 0.00 0.03 0.23 0.04 0.02 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