Gaussian 09 GINC-KIMIK2029 CBGUSER 000130336 EM64L-G09RevD.01 4-Jul-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 106.059 0 1 AuxInfo=1/0/N:5,6,8,4,7,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:15O1O1NCCCC3C3HHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s4;s4;s5;s5;s6;s6;s3;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30952.inp" -scrdir="/scratch/" chk=000130336.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 000130336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 (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 3 3 4 4 4 5 5 5 6 6 6 8 7 8 4 7 14 5 8 9 6 10 11 7 12 13 15 1.2213 1.2266 1.4356 1.3908 1.0154 1.517 1.4951 1.093 1.5284 1.0973 1.0943 1.5091 1.0927 1.0944 1.1045 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 4 4 7 3 3 3 5 5 8 4 4 4 6 6 10 5 5 5 7 7 12 1 1 3 2 2 4 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 14 14 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 3 6 6 4 15 15 112.9671 123.8204 123.1637 103.7816 106.7261 109.6101 112.7906 113.7791 109.7308 104.3034 109.5008 114.1274 108.9067 112.0918 107.7993 103.4951 111.8169 111.4303 111.0375 108.769 110.097 127.2525 125.335 107.3829 123.455 119.4895 117.0552 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 7 7 7 14 14 14 4 4 14 14 3 3 3 8 8 8 9 9 9 3 3 5 5 9 9 4 4 4 10 10 10 11 11 11 5 5 12 12 13 13 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 5 8 9 5 8 9 1 6 1 6 6 10 11 6 10 11 6 10 11 2 15 2 15 2 15 7 12 13 7 12 13 7 12 13 1 3 1 3 1 3 -17.7139 101.6384 -139.5921 164.761 -75.8867 42.8828 -177.6602 0.432 -0.1164 177.9758 27.1824 -89.243 149.8301 -87.9356 155.639 34.7122 146.2407 29.8153 -91.1116 179.4869 -0.7292 -67.18 112.6039 60.7961 -119.42 -26.897 -146.4826 89.825 89.941 -29.6445 -153.337 -150.8668 89.5476 -34.1448 -164.977 16.8845 -44.8585 137.003 76.4421 -101.6965 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 92 100 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1906 LenP2D= 7334. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 3.26D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00084 0.00139 0.00904 0.01386 0.02333 0.03492 0.04313 0.04711 0.04845 0.05249 0.05499 0.06048 0.06827 0.07178 0.07960 0.08563 0.10977 0.12442 0.15596 0.16104 0.19146 0.22248 0.22982 0.25378 0.27792 0.28875 0.30612 0.32210 0.33460 0.34023 0.34295 0.34328 0.34494 0.34699 0.39245 0.44864 0.45562 0.88501 0.91827 RFO step: Lambda=-3.51091900D-08. 1 2 3 0.00232030 0.00000315 0.00000000 0.00000797 0.00000751 0.00000751 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 A23 A24 A25 A26 A27 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 2.37610 2.36485 2.77689 2.63827 1.92974 2.97813 2.89930 2.08699 2.92679 2.08413 2.08376 2.91093 2.08156 2.08878 2.12035 2.01795 2.14934 2.11454 1.78987 1.93383 1.96418 1.93679 1.94578 1.89281 1.83731 1.89058 1.94863 1.93052 1.97811 1.87760 1.83708 1.97914 1.97016 1.91144 1.89255 1.87169 2.18918 2.22852 1.86541 2.16641 2.12852 1.98826 -0.24292 1.82486 -2.33577 2.95396 -1.26144 0.86112 -3.10230 0.02673 -0.01480 3.11422 0.35179 -1.71373 2.50515 -1.71390 2.50376 0.43945 2.45738 0.39185 -1.67245 2.38181 -0.76094 -1.92499 1.21544 0.21785 -2.92490 -0.34639 -2.43541 1.71471 1.69209 -0.39693 -2.52999 -2.48083 1.71334 -0.41973 -2.94625 0.20829 -0.81287 2.34167 1.22425 -1.90440 -0.00003 0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00018 0.00008 0.00002 0.00022 0.00000 0.00016 -0.00025 -0.00003 -0.00007 0.00004 0.00000 0.00017 -0.00004 0.00006 0.00001 -0.00012 0.00011 -0.00002 -0.00028 0.00044 0.00016 -0.00021 -0.00029 0.00017 -0.00025 -0.00033 0.00023 -0.00034 0.00043 0.00021 -0.00029 0.00019 -0.00032 0.00035 -0.00014 0.00022 -0.00001 0.00014 -0.00013 0.00000 -0.00010 0.00010 -0.00157 -0.00177 -0.00113 -0.00078 -0.00098 -0.00033 0.00003 -0.00013 -0.00074 -0.00090 0.00260 0.00329 0.00311 0.00234 0.00303 0.00285 0.00248 0.00317 0.00298 0.00316 0.00306 0.00295 0.00285 0.00256 0.00246 -0.00273 -0.00307 -0.00326 -0.00343 -0.00377 -0.00396 -0.00311 -0.00345 -0.00364 0.00167 0.00184 0.00191 0.00208 0.00228 0.00245 0.00006 -0.00003 -0.00002 -0.00005 0.00000 -0.00001 0.00005 0.00000 0.00001 0.00002 -0.00005 0.00003 -0.00006 0.00003 0.00001 -0.00001 -0.00010 0.00010 0.00000 0.00009 -0.00011 -0.00012 0.00003 0.00011 -0.00014 0.00012 0.00001 0.00016 -0.00014 0.00001 0.00000 0.00000 0.00006 0.00002 -0.00010 0.00001 0.00001 0.00006 -0.00007 -0.00001 0.00006 -0.00005 -0.00028 -0.00038 -0.00025 -0.00008 -0.00018 -0.00005 -0.00023 -0.00005 -0.00043 -0.00025 0.00046 0.00029 0.00020 0.00041 0.00024 0.00015 0.00034 0.00017 0.00007 0.00042 -0.00006 0.00040 -0.00008 0.00043 -0.00005 -0.00050 -0.00053 -0.00059 -0.00036 -0.00039 -0.00045 -0.00033 -0.00036 -0.00042 0.00054 0.00036 0.00056 0.00038 0.00053 0.00034 -0.00012 0.00005 0.00000 0.00017 0.00000 0.00015 -0.00020 -0.00003 -0.00006 0.00006 -0.00005 0.00021 -0.00010 0.00008 0.00002 -0.00015 0.00001 0.00008 -0.00031 0.00054 0.00005 -0.00032 -0.00026 0.00027 -0.00043 -0.00020 0.00026 -0.00017 0.00030 0.00021 -0.00031 0.00020 -0.00026 0.00038 -0.00023 0.00022 0.00000 0.00021 -0.00021 -0.00001 -0.00004 0.00005 -0.00184 -0.00214 -0.00137 -0.00085 -0.00115 -0.00038 -0.00020 -0.00018 -0.00117 -0.00115 0.00307 0.00359 0.00330 0.00276 0.00328 0.00299 0.00281 0.00333 0.00305 0.00359 0.00301 0.00334 0.00276 0.00299 0.00241 -0.00323 -0.00360 -0.00385 -0.00380 -0.00417 -0.00441 -0.00343 -0.00381 -0.00405 0.00221 0.00219 0.00247 0.00245 0.00281 0.00280 2.37598 2.36491 2.77689 2.63844 1.92974 2.97828 2.89910 2.08696 2.92673 2.08419 2.08371 2.91114 2.08146 2.08886 2.12037 2.01781 2.14935 2.11463 1.78956 1.93437 1.96422 1.93647 1.94552 1.89308 1.83688 1.89037 1.94888 1.93035 1.97841 1.87782 1.83676 1.97934 1.96990 1.91182 1.89232 1.87191 2.18918 2.22873 1.86520 2.16640 2.12849 1.98830 -0.24477 1.82272 -2.33714 2.95311 -1.26259 0.86073 -3.10249 0.02655 -0.01597 3.11307 0.35486 -1.71014 2.50845 -1.71115 2.50704 0.44245 2.46019 0.39519 -1.66940 2.38540 -0.75793 -1.92165 1.21820 0.22084 -2.92249 -0.34962 -2.43902 1.71086 1.68830 -0.40110 -2.53441 -2.48426 1.70953 -0.42378 -2.94404 0.21048 -0.81040 2.34412 1.22706 -1.90160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000012 0.007853 0.002321 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.706463e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 2 3 3 3 4 4 4 5 5 5 6 6 6 8 7 8 4 7 14 5 8 9 6 10 11 7 12 13 15 1.2574 1.2514 1.4695 1.3961 1.0212 1.576 1.5342 1.1044 1.5488 1.1029 1.1027 1.5404 1.1015 1.1053 1.122 -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 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 4 4 7 3 3 3 5 5 8 4 4 4 6 6 10 5 5 5 7 7 12 1 1 3 2 2 4 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 7 14 14 5 8 9 8 9 9 6 10 11 10 11 11 7 12 13 12 13 13 3 6 6 4 15 15 115.6203 123.1481 121.1544 102.5521 110.8003 112.5389 110.9699 111.4849 108.45 105.27 108.3221 111.648 110.6108 113.3376 107.5788 105.2567 113.3963 112.8819 109.5177 108.4351 107.2398 125.4306 127.6847 106.8803 124.1259 121.9555 113.9186 -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 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 7 7 7 14 14 14 4 4 14 14 3 3 3 8 8 8 9 9 9 3 3 5 5 9 9 4 4 4 10 10 10 11 11 11 5 5 12 12 13 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 4 4 4 4 4 4 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 7 7 7 7 7 5 8 9 5 8 9 1 6 1 6 6 10 11 6 10 11 6 10 11 2 15 2 15 2 15 7 12 13 7 12 13 7 12 13 1 3 1 3 1 -13.9185 104.5568 -133.8297 169.2495 -72.2752 49.3384 -177.7485 1.5313 -0.8479 178.4318 20.1564 -98.1895 143.5346 -98.1993 143.4549 25.1789 140.7974 22.4516 -95.8244 136.4676 -43.5989 -110.294 69.6395 12.4818 -167.5847 -19.8468 -139.5389 98.2456 96.9496 -22.7424 -144.958 -142.1409 98.1671 -24.0485 -168.8076 11.934 -46.5741 134.1675 70.1443 -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|-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 0 106.059 AuxInfo=1/0/N:5,6,8,4,7,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:15O1O1NCCCC3C3HHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s4;s4;s5;s5;s6;s6;s3;s8;/rC:;;;;;;;;;;;;;;; 0.000000 5.425405 0.000000 2.341445 3.525704 0.000000 3.535190 2.400347 1.435594 0.000000 3.560611 3.082935 2.323728 1.516972 0.000000 2.429240 3.988372 2.337917 2.404751 1.528399 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13245 0.85925 0.97258 0.82927 1.06753 1.26011 1.08115 0.23443 0.40087 0.37083 1.13253 0.85915 0.98117 0.84325 1.07939 1.12513 1.17117 0.21657 0.36177 0.38937 1.15913 0.83119 0.82540 0.67802 0.98493 1.00615 1.14265 0.12291 0.21983 0.40633 1.17426 0.81409 0.74273 0.54080 0.83275 0.87405 0.94614 0.01256 0.04079 0.17061 1.17422 0.81425 0.72651 0.61761 0.90383 0.86767 0.92251 0.14726 0.10347 0.19004 1.17418 0.81424 0.72861 0.61536 0.89722 0.90013 0.91995 0.13338 0.16013 0.18415 1.17454 0.81415 0.79495 0.20484 0.85426 0.88537 0.76244 0.06601 0.15942 0.14475 1.17467 0.81386 0.80917 0.45640 0.84926 0.81531 0.82137 0.05974 0.15436 0.14268 0.51638 0.19626 0.51654 0.23320 0.51388 0.22469 0.51270 0.22285 0.51291 0.22822 0.49153 0.18147 0.51451 0.28935 1.1127 -0.3923 1.8529 2.1966 -69.4933 -40.8280 -44.2531 4.7264 0.4144 1.9383 -17.9685 10.6968 7.2717 4.7264 0.4144 1.9383 -1.7753 9.5127 0.0917 0.8953 -8.4345 13.7778 1.5188 2.5306 3.3461 -1.3532 -999.6930 -236.8031 -127.0418 24.6276 3.1113 -1.6245 5.9908 1.6857 0.9303 -169.4082 -156.6300 -59.2578 6.4040 -6.0404 -0.3694 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:5,6,8,4,7,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:15O1O1NCCCC3C3HHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s4;s4;s5;s5;s6;s6;s3;s8;/rC:;;;;;;;;;;;;;;; 0.000000 5.690350 0.000000 2.359118 3.554000 0.000000 3.624663 2.464601 1.469468 0.000000 3.676943 3.483955 2.376880 1.575958 0.000000 2.514337 4.523041 2.360270 2.483560 1.548791 0.000000 1.257379 4.588420 1.396110 2.425417 2.455029 1.540397 0.000000 4.477828 1.251426 2.472743 1.534245 2.562846 3.363196 3.376856 0.000000 4.393444 2.595752 2.150148 1.104390 2.231197 3.372284 3.261293 2.155473 0.000000 4.151906 4.161692 2.933926 2.189233 1.102875 2.194919 3.021929 3.415849 2.362009 0.000000 4.564353 3.328295 3.282060 2.231969 1.102679 2.228846 3.365439 2.618269 2.831806 1.779553 0.000000 2.795427 5.530185 3.185781 3.382037 2.228671 1.101516 2.172541 4.412787 4.102808 2.408446 2.865121 0.000000 2.906724 4.657526 3.011701 3.085773 2.225269 1.105333 2.161352 3.498510 4.103670 3.070146 2.452183 1.776735 0.000000 2.657643 3.856687 1.021176 2.200724 3.361574 3.337176 2.113541 2.942804 2.577443 3.832596 4.240302 4.104057 3.931084 0.000000 4.195463 2.076381 2.683916 2.238033 2.947186 3.268203 3.249796 1.122039 3.117330 3.974416 2.940764 4.366348 3.080195 3.153945 0.000000 4.5263792 1.3022241 1.1252363 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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 15 15 15 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= 1953 NPrTT= 10059 LenC2= 1896 LenP2D= 7264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.14D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -399.223281687798 -399.273211477938 -0.049929790140 -399.348436771082 -0.075225293143 -398.952558788528 0.395877982554 -399.386039617739 -0.433480829211 -399.418427274211 -0.032387656472 -399.420966080683 -0.002538806472 -399.421095157794 -0.000129077111 -399.421108284743 -0.000013126950 -399.421109501677 -0.000001216934 -399.421192997343 -0.000083495666 -399.421193147799 -0.000000150456 -399.421193089936 0.000000057863 -399.421193159640 -0.000000069704 -399.421193160496 -0.000000000856 -399.421193160550 -0.000000000054 -399.421193160560 -0.000000000010 -399.421193160555 0.000000000004 -399.421193161 18 3.982596086093e+02 -1.674806779023e+03 5.068568144558e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10937806. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.37781297e-01 -1.54335062e-01 7.28969579e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 8 8 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.049143346 0.024433631 -0.009772299 0.039054346 -0.015535583 -0.005031554 -0.024715570 0.005378789 0.004780644 0.003767257 0.017846967 0.007848642 -0.000424796 -0.024958420 0.001844788 0.006298459 -0.008437674 0.003948532 0.023610447 -0.007171604 0.005121827 0.003810275 0.007526954 -0.006308732 0.008732900 -0.004642793 0.006644041 0.000664419 -0.001877934 0.004489838 0.007034133 0.000125322 0.000646495 -0.005111925 -0.001860340 -0.003619041 -0.001420873 -0.001711676 -0.007790466 -0.002581279 0.003030313 0.000829561 -0.009574447 0.007854049 -0.003632275 0.049143346 0.013302384 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -399.433772028399 -399.433819294245 -0.000047265846 -399.433817527418 0.000001766827 -399.433820038961 -0.000002511544 -399.433820149352 -0.000000110390 -399.433820183606 -0.000000034254 -399.433820185657 -0.000000002051 -399.433820185829 -0.000000000172 -399.433820185844 -0.000000000016 -399.433820185845 -0.000000000001 -399.433820186 10 3.976134543646e+02 -1.653554638684e+03 4.966116324327e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=10936337. IVT= 46216 IEndB= 46216 NGot= 939524096 MDV= 929507536 LenX= 929507536 LenY= 929498259 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= 4465 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 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 -18.790068 -18.746549 -14.044866 -10.014596 -10.006766 -9.974350 -9.936477 -9.925754 -0.981664 -0.960007 -0.878387 -0.735142 -0.691692 -0.593052 -0.555493 -0.547305 -0.483831 -0.452969 -0.412733 -0.402296 -0.392336 -0.390326 -0.372632 -0.361806 -0.350361 -0.333570 -0.315157 -0.248882 -0.218230 -0.213691 -0.100782 -0.031603 0.049233 0.075130 0.082669 0.087533 0.091204 0.102940 0.129426 0.149644 0.158317 0.182668 0.197065 0.202363 0.221962 0.249909 0.267826 0.274472 0.280636 0.291920 0.321261 0.330139 0.338918 0.354745 0.376642 0.381415 0.392638 0.398306 0.448848 0.471855 0.486743 0.517115 0.560972 0.587261 0.647026 0.674435 0.710946 0.759344 0.766396 0.789848 0.810305 0.835087 0.868461 0.889368 0.930000 0.956847 1.012490 1.056566 1.074325 1.130334 1.169919 1.205192 1.333165 1.390299 1.629408 1.656057 22.353234 22.423754 22.532043 22.579832 22.628366 31.444378 41.489976 41.541087 29.117243 29.117569 22.045751 15.958483 15.956034 15.958223 15.957803 15.956291 2.675593 2.469389 2.024972 1.540801 1.692074 1.515362 1.465798 1.459183 1.489823 1.157611 1.481843 1.458151 1.465817 2.069006 1.461444 1.527172 2.071078 1.647610 1.433268 2.140460 2.145262 2.347610 2.082444 2.147699 1.358028 1.208760 1.232061 1.189966 1.270730 1.236135 1.483791 1.585771 1.485456 1.203384 1.683486 1.710010 1.481210 1.449261 1.449200 1.744554 1.484919 1.324080 1.470162 2.172444 1.513683 2.002706 2.224786 2.408886 1.761540 2.213710 1.572204 2.522396 2.632903 3.152310 2.848082 2.305107 2.197862 2.154071 2.545783 2.684531 2.642969 2.597346 2.874740 2.675665 2.733679 2.952777 3.065915 3.015494 2.705443 2.631823 2.686097 2.733847 2.728165 2.921736 2.963702 3.377540 5.038291 5.125973 57.413732 57.403598 57.404355 57.391897 57.375098 80.075506 105.845789 105.845280 3.976134543646D+02 PT800.800S Tue Jul 4 11:12:07 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C H H H H H H H -0.208447 -0.159500 -0.376543 -0.148771 -0.467359 -0.527339 0.139279 -0.096833 0.287361 0.250258 0.261428 0.264456 0.258866 0.327003 0.196141 0.00000 -9.97435 -9.93648 -9.92575 -0.98166 -0.96001 -0.87839 -0.73514 -0.69169 -0.59305 -0.55549 -0.54730 -0.48383 -0.45297 -0.41273 -0.40230 -0.39234 -0.39033 -0.37263 -0.36181 -0.35036 -0.33357 -0.31516 -0.24888 -0.21823 -0.21369 -0.10078 -0.03160 0.04923 0.07513 0.08267 0.08753 0.09120 0.10294 0.12943 0.14964 0.15832 0.18267 0.19706 0.20236 0.22196 0.24991 0.26783 0.27447 0.28064 0.29192 0.32126 0.33014 0.33892 0.35475 0.37664 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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 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S 1.13253 0.85918 0.97605 0.84871 1.05578 1.23992 1.08108 0.25547 0.40163 0.38431 1.13259 0.85910 0.98452 0.85217 1.07916 0.95727 1.31655 0.21719 0.34831 0.42313 1.15920 0.83116 0.82820 0.69837 0.96221 1.00639 1.13550 0.12894 0.23296 0.40268 1.17437 0.81412 0.73819 0.57779 0.81951 0.84253 0.93602 -0.00521 0.05341 0.18284 1.17429 0.81427 0.72615 0.63820 0.88246 0.85592 0.92043 0.12680 0.11185 0.19926 1.17424 0.81427 0.72680 0.63583 0.88217 0.88482 0.92068 0.12094 0.15997 0.19949 1.17462 0.81417 0.79618 0.23088 0.83853 0.87530 0.74754 0.05717 0.14990 0.15275 1.17473 0.81395 0.80581 0.45589 0.85747 0.66434 0.92977 0.04993 0.16573 0.15031 0.51253 0.21671 0.51346 0.23015 0.51215 0.24521 0.50887 0.22866 0.50835 0.23657 0.48846 0.18353 0.50675 0.31097 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C H H H H H H H -0.234657 -0.169986 -0.385616 -0.133577 -0.449636 -0.519199 0.162960 -0.067928 0.270760 0.256397 0.242636 0.262479 0.255079 0.328005 0.182283 0.00000 3.44626272e-01 -7.47061734e-01 3.14067511e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8760 -1.8988 0.7983 2.2383 -71.3182 -42.6129 -43.8768 1.1876 -2.0776 1.7854 -18.7156 9.9897 8.7259 1.1876 -2.0776 1.7854 -8.8716 -2.5781 -9.2983 -2.5272 -27.4072 0.9292 1.6238 -1.6036 1.7692 -2.3566 -1128.1280 -264.9102 -116.2746 -35.0693 -41.0978 -29.2569 1.5986 -19.2899 -5.0257 -200.6592 -165.2891 -61.5764 2.9187 -11.5367 -9.3467 0 -399.4338202 2.682E-9 2.661E-5 -13.9145612,7.4270976,6.4874637,0.8829268,-1.5446676,1.3274374 C01 [X(C5H7N1O2)] 0.3446263 -0.7470617 0.3140675 @ 0.000014866 -0.000020250 0.000024435 0.000013932 -0.000002385 -0.000005123 -0.000034610 -0.000019807 0.000024268 0.000038670 0.000094958 -0.000012699 0.000025368 -0.000033379 -0.000008209 -0.000014133 -0.000062523 0.000033925 -0.000042182 0.000029106 -0.000062134 -0.000028138 0.000001111 0.000021729 -0.000017430 0.000004748 -0.000000947 0.000003882 0.000010332 0.000016608 0.000000356 0.000001001 0.000006299 0.000020678 -0.000002992 -0.000003053 0.000020385 0.000008518 -0.000005498 0.000010206 0.000006992 -0.000016900 -0.000011850 -0.000015430 -0.000012700 106.059 AuxInfo=1/0/N:5,6,8,4,7,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:15O1O1NCCCC3C3HHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s4;s4;s5;s5;s6;s6;s3;s8;/rC:;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000130336 EM64L-G09RevD.01 4-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 39 C1[X(C5H7NO2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 106.059 0 1 AuxInfo=1/0/N:5,6,8,4,7,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:15O1O1NCCCC3C3HHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s4;s4;s5;s5;s6;s6;s3;s8;/rC:;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17064.inp" -scrdir="/scratch/" chk=000130336-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130336 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 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 (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| 0.000238 0.000054 0.009647 0.003997 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.710385e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 359.8957320877 94 220 94 30 30 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 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:5,6,8,4,7,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:15O1O1NCCCC3C3HHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s4;s4;s5;s5;s6;s6;s3;s8;/rC:;;;;;;;;;;;;;;; 0.000000 5.690350 0.000000 2.359118 3.553999 0.000000 3.624662 2.464601 1.469467 0.000000 3.676943 3.483955 2.376880 1.575958 0.000000 2.514337 4.523041 2.360270 2.483560 1.548792 0.000000 1.257379 4.588420 1.396110 2.425416 2.455030 1.540397 0.000000 4.477828 1.251426 2.472743 1.534246 2.562846 3.363196 3.376856 0.000000 4.393444 2.595752 2.150147 1.104390 2.231197 3.372285 3.261293 2.155473 0.000000 4.151906 4.161692 2.933926 2.189233 1.102875 2.194919 3.021930 3.415849 2.362010 0.000000 4.564352 3.328295 3.282059 2.231969 1.102678 2.228846 3.365439 2.618269 2.831806 1.779553 0.000000 2.795427 5.530185 3.185781 3.382037 2.228672 1.101516 2.172541 4.412787 4.102808 2.408447 2.865121 0.000000 2.906724 4.657526 3.011701 3.085773 2.225270 1.105333 2.161352 3.498510 4.103671 3.070147 2.452183 1.776736 0.000000 2.657643 3.856687 1.021176 2.200725 3.361575 3.337176 2.113540 2.942804 2.577443 3.832596 4.240302 4.104057 3.931085 0.000000 4.195462 2.076380 2.683916 2.238033 2.947187 3.268203 3.249796 1.122038 3.117330 3.974416 2.940764 4.366348 3.080195 3.153945 0.000000 C5H7NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 106.059 AuxInfo=1/0/N:5,6,8,4,7,3,2,1/CRV:3.3,5.3,7.1,8.1/rA:15O1O1NCCCC3C3HHHHHHH/rB:;;s3;s4;s5;s1s3s6;s2s4;s4;s5;s5;s6;s6;s3;s8;/rC:;;;;;;;;;;;;;;; 4.5263776 1.3022242 1.1252363 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= 1953 NPrTT= 10059 LenC2= 1896 LenP2D= 7264. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 94 RedAO= T EigKep= 4.14D-03 NBF= 94 NBsUse= 94 1.00D-06 EigRej= -1.00D+00 NBFU= 94 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= 93 93 93 93 93 MxSgAt= 15 MxSgA2= 15. 1 Closed 1 0 1 -399.240436033236 -399.280390965511 -0.039954932275 -399.356393849241 -0.076002883730 -398.894861388387 0.461532460855 -399.393771694004 -0.498910305617 -399.427115890654 -0.033344196651 -399.433619949661 -0.006504059007 -399.433807065320 -0.000187115658 -399.433813584551 -0.000006519231 -399.433809607423 0.000003977127 -399.433809543500 0.000000063924 -399.433809715321 -0.000000171822 -399.433809751346 -0.000000036025 -399.433809765997 -0.000000014651 -399.433809766578 -0.000000000581 -399.433809766630 -0.000000000052 -399.433809766648 -0.000000000018 -399.433809766643 0.000000000005 -399.433809767 18 3.976134934724e+02 -1.653554674436e+03 4.966116391089e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=10936493. IVT= 46372 IEndB= 46372 NGot= 939524096 MDV= 929507380 LenX= 929507380 LenY= 929498103 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= 4465 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= 15. Will process 16 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111 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= 939523848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=10930248. 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= 4465 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 4.00D-15 2.08D-09 XBig12= 1.57D+02 5.25D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 4.00D-15 2.08D-09 XBig12= 7.03D+01 1.50D+00. 45 vectors produced by pass 2 Test12= 4.00D-15 2.08D-09 XBig12= 2.74D-01 6.29D-02. 45 vectors produced by pass 3 Test12= 4.00D-15 2.08D-09 XBig12= 2.64D-04 2.52D-03. 29 vectors produced by pass 4 Test12= 4.00D-15 2.08D-09 XBig12= 2.59D-08 1.79D-05. 3 vectors produced by pass 5 Test12= 4.00D-15 2.08D-09 XBig12= 2.03D-12 2.40D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 212 with 48 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 63.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 85.939 -0.341 55.693 -5.037 -0.797 48.037 168.434 -5.412 86.908 -16.982 -1.624 78.105 (Enter /mnt/data/applications/G09/g09/l716.exe) PT266.400S Tue Jul 4 11:13:41 2017 -18.79007 -18.74655 -14.04486 -10.01459 -10.00677 -9.97435 -9.93647 -9.92575 -0.98167 -0.96001 -0.87838 -0.73514 -0.69169 -0.59305 -0.55549 -0.54730 -0.48383 -0.45297 -0.41273 -0.40230 -0.39234 -0.39033 -0.37264 -0.36181 -0.35036 -0.33357 -0.31516 -0.24888 -0.21823 -0.21369 -0.10079 -0.03160 0.04923 0.07513 0.08266 0.08752 0.09120 0.10294 0.12942 0.14965 0.15832 0.18266 0.19706 0.20236 0.22195 0.24991 0.26782 0.27449 0.28063 0.29191 0.32125 0.33014 0.33890 0.35474 0.37664 0.38140 0.39261 0.39830 0.44884 0.47185 0.48674 0.51711 0.56097 0.58727 0.64703 0.67444 0.71095 0.75933 0.76641 0.78983 0.81031 0.83506 0.86846 0.88936 0.93000 0.95684 1.01248 1.05657 1.07432 1.13033 1.16990 1.20517 1.33316 1.39029 1.62939 1.65608 22.35323 22.42375 22.53204 22.57983 22.62836 31.44438 41.48997 41.54108 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O N C C C C C H H H H H H H -0.234660 -0.169975 -0.385500 -0.133664 -0.449575 -0.519307 0.162955 -0.067983 0.270772 0.256392 0.242636 0.262506 0.255103 0.327994 0.182304 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O O N C C C C C -0.234660 -0.169975 -0.057506 0.137108 0.049453 -0.001698 0.162955 0.114322 0.00000 -2.89752605e-01 7.63503958e-01 3.29732302e-01 8.59393330e+01 -3.41158495e-01 5.56926308e+01 -5.03740341e+00 -7.96783046e-01 4.80365326e+01 -12.5329 -0.0014 -0.0013 -0.0011 6.1830 11.4516 62.7094 78.6186 131.1933 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 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 62.6373 78.5379 131.1625 288.5092 358.6924 406.8434 454.6493 510.3504 600.8196 647.6332 735.6861 801.3244 868.2253 886.3239 929.6770 995.9611 1006.1643 1065.7958 1090.5802 1162.7334 1193.8653 1230.2309 1252.4396 1278.3880 1298.5943 1328.1984 1371.4837 1380.1475 1456.8607 1477.7333 1645.1487 1670.4069 2867.9052 3021.1918 3028.3934 3043.3836 3085.2625 3102.2062 3568.7071 4.7817 4.4123 2.4957 2.1066 3.7636 7.9854 5.2716 1.7549 2.6468 1.9401 2.7560 2.4198 3.7185 2.4240 1.8193 2.1563 2.3071 2.1609 2.6789 1.3461 1.3211 1.7833 1.7678 1.4095 1.2912 1.6020 1.2957 1.6640 1.0827 1.0881 8.3470 8.7401 1.0860 1.0624 1.0675 1.0833 1.1016 1.1024 1.0787 0.0111 0.0160 0.0253 0.1033 0.2853 0.7788 0.6420 0.2693 0.5629 0.4794 0.8789 0.9155 1.6515 1.1220 0.9264 1.2602 1.3761 1.4462 1.8773 1.0722 1.1094 1.5902 1.6338 1.3572 1.2829 1.6651 1.4359 1.8675 1.3539 1.3999 13.3104 14.3686 5.2627 5.7136 5.7684 5.9117 6.1782 6.2505 8.0944 14.5123 4.3497 2.4610 1.0665 14.7363 6.2387 9.6702 22.4373 34.5260 104.4767 10.2817 8.9193 3.7237 1.3953 5.7307 10.4470 18.6159 8.0561 17.1844 5.6031 7.8003 64.1409 69.5484 4.5156 4.3365 9.0433 2.6585 19.7987 7.9124 12.4022 143.7488 438.7078 83.1643 12.5287 11.9330 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