Gaussian 09 GINC-KIMIK2021 CBGUSER 000015477 EM64L-G09RevD.01 22-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 122.0617 0 1 AuxInfo=1/0/N:8,9,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3CC3HHHHH/rB:;;;s1s2;s3s4s5;s3;s3;s4s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28283.inp" -scrdir="/scratch/" chk=000015477.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 000015477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 7 7 8 8 8 9 5 5 6 7 8 6 9 6 9 10 11 12 13 14 1.264 1.2641 1.3672 1.3664 1.4444 1.3146 1.3724 1.3997 1.375 1.0811 1.0928 1.0936 1.0926 1.0802 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 7 6 1 1 2 3 3 4 3 3 9 3 3 3 11 11 12 4 4 7 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 7 8 8 9 2 6 6 4 5 5 9 10 10 11 12 13 12 13 13 7 14 14 107.4432 126.9788 125.5773 104.752 120.9246 119.5432 119.5322 111.8021 124.5167 123.6811 104.8354 122.7916 132.3731 109.1278 109.1081 108.6692 109.0022 111.517 109.3825 111.1673 121.2879 127.5448 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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 6 6 1 1 2 2 3 3 10 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 9 9 6 6 6 6 9 9 9 9 4 5 4 5 9 10 9 10 11 12 13 11 12 13 3 5 7 14 3 4 3 4 4 14 4 14 -0.0143 179.9135 -179.733 0.1949 -0.0107 179.989 179.713 -0.2873 50.5588 169.5635 -71.2413 -129.1112 -10.1065 109.0887 0.0327 -179.8959 -0.0398 179.9975 -149.911 30.0085 30.0377 -150.0427 0.0315 179.9912 -179.9682 -0.0084 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 72 100 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2017 LenP2D= 7664. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.33D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 72 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00115 0.00477 0.01707 0.02079 0.02108 0.02270 0.03585 0.05588 0.07354 0.07776 0.09949 0.14899 0.16001 0.16028 0.16136 0.16535 0.20898 0.24581 0.25068 0.26692 0.28586 0.29728 0.34383 0.34516 0.34602 0.35921 0.36107 0.39890 0.44466 0.45259 0.48209 0.50008 0.51140 0.60067 0.69340 0.77535 RFO step: Lambda=-1.55008055D-07. 1 2 0.00060532 0.00000022 0.00000027 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 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 D25 D26 2.42569 2.46679 2.65133 2.62878 2.79421 2.55144 2.62041 2.73670 2.65936 2.05434 2.07902 2.08175 2.07911 2.05403 1.84004 2.26894 2.17421 1.83027 2.17245 2.06945 2.04129 1.96527 2.15379 2.16413 1.86282 2.12489 2.29548 1.92823 1.88647 1.92871 1.91862 1.88359 1.91846 1.92639 2.11691 2.23989 0.00024 3.14148 -3.14065 0.00058 -0.00012 3.14115 3.14082 -0.00110 1.03501 3.13490 -1.04832 -2.10576 -0.00588 2.09409 -0.00026 -3.14149 0.00017 3.14159 -3.13783 0.00336 0.00370 -3.13829 -0.00003 -3.14143 -3.14126 0.00053 -0.00022 0.00008 -0.00001 0.00007 0.00003 -0.00006 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00007 -0.00006 0.00005 -0.00001 0.00001 0.00000 0.00000 0.00008 -0.00008 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00003 -0.00005 0.00001 0.00004 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00013 0.00011 -0.00002 0.00003 0.00003 -0.00009 0.00009 0.00005 -0.00010 0.00000 0.00003 -0.00005 -0.00001 -0.00001 -0.00005 0.00017 -0.00013 -0.00002 0.00001 0.00008 -0.00009 0.00005 -0.00007 0.00001 0.00004 0.00000 -0.00004 -0.00004 -0.00002 -0.00001 0.00002 -0.00014 0.00020 -0.00002 -0.00006 0.00009 -0.00027 -0.00017 -0.00006 0.00004 0.00021 0.00040 0.00001 0.00020 -0.00080 -0.00082 -0.00060 -0.00055 -0.00056 -0.00034 0.00022 0.00012 -0.00008 0.00009 0.00095 0.00106 0.00082 0.00093 -0.00008 -0.00027 -0.00030 -0.00049 -0.00027 0.00012 0.00001 0.00012 0.00005 -0.00008 0.00005 0.00007 0.00004 0.00000 -0.00004 0.00006 0.00001 0.00000 -0.00001 0.00029 -0.00028 0.00016 -0.00008 0.00007 0.00002 -0.00005 0.00038 -0.00032 0.00005 -0.00002 -0.00003 0.00011 -0.00005 0.00005 0.00000 0.00014 -0.00025 -0.00014 -0.00003 0.00017 0.00006 0.00029 -0.00015 0.00009 -0.00015 0.00015 0.00004 0.00035 0.00155 0.00159 0.00128 0.00131 0.00134 0.00103 0.00005 -0.00018 -0.00015 -0.00009 -0.00165 -0.00139 -0.00167 -0.00141 0.00019 0.00012 -0.00015 -0.00022 -0.00041 0.00023 -0.00001 0.00015 0.00008 -0.00018 0.00015 0.00012 -0.00006 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00006 0.00046 -0.00041 0.00014 -0.00007 0.00015 -0.00008 0.00000 0.00031 -0.00030 0.00008 -0.00001 -0.00007 0.00006 -0.00007 0.00004 0.00002 0.00000 -0.00006 -0.00016 -0.00009 0.00025 -0.00021 0.00012 -0.00020 0.00013 0.00006 0.00055 0.00005 0.00055 0.00075 0.00077 0.00068 0.00076 0.00078 0.00069 0.00027 -0.00006 -0.00023 0.00001 -0.00070 -0.00033 -0.00085 -0.00048 0.00011 -0.00015 -0.00046 -0.00071 2.42529 2.46702 2.65131 2.62894 2.79429 2.55126 2.62055 2.73682 2.65930 2.05435 2.07900 2.08176 2.07911 2.05402 1.83998 2.26940 2.17380 1.83041 2.17237 2.06959 2.04122 1.96527 2.15410 2.16382 1.86290 2.12488 2.29541 1.92830 1.88641 1.92876 1.91864 1.88359 1.91840 1.92622 2.11682 2.24014 0.00003 -3.14159 -3.14085 0.00071 -0.00006 -3.14148 3.14087 -0.00055 1.03576 3.13567 -1.04764 -2.10500 -0.00510 2.09478 0.00002 -3.14155 -0.00006 3.14159 -3.13853 0.00303 0.00285 -3.13877 0.00008 -3.14158 3.14147 -0.00018 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000220 0.000040 0.002006 0.000605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.578111e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 1 2 3 3 3 4 4 5 7 7 8 8 8 9 5 5 6 7 8 6 9 6 9 10 11 12 13 14 1.2836 1.3054 1.403 1.3911 1.4786 1.3502 1.3867 1.4482 1.4073 1.0871 1.1002 1.1016 1.1002 1.0869 -DE/DX = -0.0002|-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 = 0.0|-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 6 6 7 6 1 1 2 3 3 4 3 3 9 3 3 3 11 11 12 4 4 7 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 7 8 8 9 2 6 6 4 5 5 9 10 10 11 12 13 12 13 13 7 14 14 105.4265 130.0005 124.5731 104.8665 124.472 118.5705 116.9576 112.6018 123.4029 123.9953 106.7315 121.7474 131.5211 110.4797 108.087 110.5071 109.9291 107.9215 109.9195 110.3738 121.2901 128.3361 -DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 7 7 8 8 6 6 8 8 6 6 6 7 7 7 9 9 6 6 1 1 2 2 3 3 10 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 7 7 7 6 6 6 6 7 7 7 7 8 8 8 8 8 8 6 6 9 9 6 6 6 6 9 9 9 4 5 4 5 9 10 9 10 11 12 13 11 12 13 3 5 7 14 3 4 3 4 4 14 4 0.014 -180.0067 -179.9459 0.0335 -0.0069 -180.0254 179.9557 -0.0627 59.3018 179.6163 -60.0645 -120.6512 -0.3367 119.9825 -0.0148 -179.994 0.01 179.9996 -179.7845 0.1926 0.2119 -179.811 -0.0017 -179.9905 180.0192 -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 0 122.0617 AuxInfo=1/0/N:8,9,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3CC3HHHHH/rB:;;;s1s2;s3s4s5;s3;s3;s4s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.199497 0.000000 3.528312 2.856487 0.000000 2.810002 3.473250 2.220844 0.000000 1.264011 1.264055 2.448903 2.393365 0.000000 2.302563 2.302471 1.367156 1.314558 1.399740 0.000000 4.467153 4.146953 1.366438 2.266511 3.555417 2.203690 0.000000 4.202213 2.857099 1.444437 3.613777 3.029174 2.516195 2.500038 0.000000 4.098314 4.389985 2.172559 1.372416 3.487805 2.128469 1.375029 3.580200 0.000000 5.499550 4.983365 2.153155 3.328083 4.535906 3.236638 1.081108 2.804968 2.250165 0.000000 3.929574 2.685893 2.077252 3.974314 2.916782 2.777783 3.239715 1.092770 4.164049 3.625514 0.000000 5.214649 3.948129 2.077606 4.278404 4.073780 3.371917 2.605433 1.093567 3.907036 2.465279 1.779955 0.000000 4.414313 2.639448 2.071383 4.029823 3.166401 2.895444 3.124575 1.092628 4.112594 3.431231 1.806609 1.784043 0.000000 4.926179 5.420130 3.228088 2.142508 4.462979 3.155918 2.206342 4.601424 1.080244 2.762533 5.204730 4.808543 5.128333 0.000000 2.8941866 1.6487056 1.0937918 -10.01855 -9.97000 -9.96377 -9.94711 -1.14668 -1.00698 -0.97297 -0.87045 -0.78470 -0.70920 -0.66440 -0.59855 -0.53398 -0.50730 -0.50180 -0.47577 -0.46037 -0.44982 -0.42569 -0.41853 -0.39221 -0.38805 -0.28319 -0.27156 -0.26751 -0.25684 -0.24865 -0.23159 -0.13562 -0.03391 -0.00444 0.05380 0.06470 0.08078 0.09851 0.11724 0.13477 0.13821 0.15290 0.17196 0.18656 0.19417 0.21926 0.23478 0.27026 0.28140 0.28949 0.29945 0.31420 0.31544 0.33357 0.34470 0.36740 0.39220 0.41881 0.45677 0.50344 0.50696 0.52003 0.54013 0.54814 0.58554 0.58962 0.63120 0.63295 0.67566 0.70616 0.74222 0.75609 0.80366 0.81301 0.82445 0.84479 0.86010 0.91163 0.97173 1.03863 1.07456 1.11391 1.15241 1.24893 1.27374 1.36374 1.45125 1.55114 1.75285 22.35862 22.40419 22.51251 22.61439 31.29954 31.41101 31.50387 41.45568 41.55765 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 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 -18.80103 -18.79915 -14.22341 -14.10546 -14.02218 -10.01855 -9.97000 -9.96377 -9.94711 -1.14668 -1.00698 -0.97297 -0.87045 -0.78470 -0.70920 -0.66440 -0.59855 -0.53398 -0.50730 -0.50180 -0.47577 -0.46037 -0.44982 -0.42569 -0.41853 -0.39221 -0.38805 -0.28319 -0.27156 -0.26751 -0.25684 -0.24865 -0.23159 -0.13562 -0.03391 -0.00444 0.05380 0.06470 0.08078 0.09851 0.11724 0.13477 0.13821 0.15290 0.17196 0.18656 0.19417 0.21926 0.23478 0.27026 0.28140 0.28949 0.29945 0.31420 0.31544 0.33357 0.34470 0.36740 0.39220 0.41881 0.45677 0.50344 0.50696 0.52003 0.54013 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0.07598 0.00427 -0.00568 -0.05414 0.10555 0.26977 -0.17828 0.10384 0.01624 0.16300 0.20106 -0.82134 0.19886 0.46801 0.93796 0.40930 -0.07240 -0.36811 -0.06577 0.10320 -0.04356 0.01086 0.00351 0.01599 0.00662 0.00190 0.00919 0.00144 0.00292 -0.00180 -0.00023 0.00003 -0.00041 -0.00052 0.00044 0.00072 -0.00039 0.00287 0.00102 0.00050 -0.00811 -0.00779 -0.00117 -0.00024 0.00159 -0.00709 0.01493 0.04444 0.01420 0.01339 -0.03833 0.00877 0.01885 0.08074 0.11201 0.07325 0.13051 0.01000 0.06691 0.05182 0.01397 -0.06521 -0.06045 -0.02602 0.09630 -0.01426 -0.62853 -0.04599 -0.65736 -0.69016 0.72957 -0.40939 0.09717 0.61728 0.54418 1.16278 0.91115 0.87182 -0.27146 -0.23490 0.20424 0.83922 -0.62297 -0.49495 0.16879 -0.37173 -0.16778 -0.04999 -0.51646 -0.68136 0.03718 0.24053 0.50107 -0.57670 -0.29797 -0.42074 -0.02134 0.40661 -0.24553 0.10831 0.44837 0.58377 -0.28040 0.14579 0.28108 0.05275 0.91431 -1.20296 0.24307 -0.83816 -0.18696 1.75960 -0.32887 -1.02125 -1.77808 -0.20682 -0.09241 0.55613 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-0.01252 0.01313 0.04445 -0.03588 0.04776 0.21275 -0.11032 -0.09863 0.00059 -0.00614 0.03330 0.01899 0.06450 0.01220 0.00760 -0.00459 -0.00427 -0.00103 0.04364 0.00323 -0.03732 0.08406 -0.07398 0.02177 -0.03466 0.00718 -0.05843 -0.05575 -0.10875 -0.02597 -0.04090 0.09184 -0.00300 0.05317 -0.02592 0.00734 0.06045 0.11664 0.01666 -0.07348 -0.16557 -0.06108 0.01972 0.02071 -0.04891 -0.02512 -0.01019 0.01606 -0.09367 -0.03237 0.01222 0.03119 0.04136 0.04852 -0.06094 0.02794 -0.09669 0.06088 0.15203 -0.17834 -0.01080 -0.06311 -0.17675 0.33802 -0.93372 0.12277 0.28840 -0.93114 0.14811 0.66095 -0.07513 -0.02691 0.03162 -0.00277 -0.00550 0.00026 0.00534 -0.00308 0.01492 0.00109 -0.00074 -0.00004 0.00011 0.00074 -0.00037 0.00134 0.00349 0.00101 -0.00090 0.00033 -0.00581 -0.00387 -0.00428 -0.00062 -0.01024 -0.00461 0.00464 -0.01844 0.02075 -0.02384 -0.00666 0.01122 0.01946 -0.00985 0.02194 0.11878 -0.07433 -0.07059 0.00417 -0.02429 0.05739 0.01153 0.09308 0.02931 0.02637 -0.01267 0.01022 -0.06453 0.28408 -0.19951 0.09657 0.27254 -0.43173 0.18122 -0.28755 0.52689 -0.14075 -0.31457 -1.19907 0.14520 -0.29441 0.87581 -0.44046 0.41791 -0.66073 -0.27712 1.08044 2.78152 0.34205 0.10283 -1.72065 0.03001 0.22077 0.33567 -0.69274 0.21278 0.39794 1.84430 -0.69078 -0.02386 -0.20723 0.12012 -0.60001 -0.40782 -0.36468 -0.19127 -0.31410 -0.76487 -1.70531 -0.32190 -0.23978 1.49701 0.81143 -1.06237 2.40906 -0.30631 -0.89131 2.73718 -0.39781 -2.17283 0.44493 -0.07850 -0.11109 -0.09747 0.06618 0.01224 -0.04177 0.01796 -0.07152 0.00483 -0.01408 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13274 0.85881 0.99255 0.92643 1.21330 1.05778 1.02585 0.35282 0.27221 0.33202 1.13268 0.85889 0.98472 0.92712 1.28781 0.98315 1.04563 0.40625 0.23300 0.35079 1.15916 0.83105 0.84317 0.62763 0.99646 1.00598 1.11266 0.06821 0.06133 0.38764 1.15977 0.83030 0.89486 0.73015 0.95791 1.11292 0.85912 -0.03456 0.22549 0.27016 1.15951 0.83060 0.89745 0.56469 1.01367 0.97320 0.99064 0.17277 0.06930 0.25803 1.17408 0.81445 0.77774 0.14052 0.82950 0.86976 0.94761 -0.06118 0.13597 0.19264 1.17433 0.81422 0.76770 0.42066 0.85349 0.93238 0.83782 0.06350 0.08003 0.23499 1.17418 0.81440 0.74007 0.69404 0.97718 0.75997 0.98511 0.17406 0.06991 0.21761 1.17432 0.81424 0.76611 0.46897 0.87740 0.93293 0.82170 0.08053 0.12663 0.22834 0.51095 0.21335 0.51142 0.23168 0.51405 0.26179 0.51013 0.21378 0.51493 0.21616 5.5154 4.0910 0.5278 6.8873 -53.2830 -51.5309 -51.7131 0.8244 0.0166 2.2658 -1.1073 0.6448 0.4626 0.8244 0.0166 2.2658 35.2120 10.8490 -0.8403 12.0938 -3.2641 -0.0197 -6.9990 -1.1095 1.0615 -2.5942 -744.6396 -466.8430 -71.2531 -2.5057 1.2362 -2.8719 -1.0662 -0.9960 -4.2557 -192.2046 -144.1533 -90.3387 10.6809 0.8721 -0.1113 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,9,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3CC3HHHHH/rB:;;;s1s2;s3s4s5;s3;s3;s4s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.290951 0.000000 3.649343 2.812369 0.000000 2.817000 3.608745 2.290735 0.000000 1.283622 1.305367 2.510560 2.471181 0.000000 2.350105 2.348454 1.403022 1.350163 1.448197 0.000000 4.558533 4.156975 1.391093 2.293902 3.620613 2.223047 0.000000 4.429911 2.782476 1.478631 3.729737 3.151666 2.611865 2.540848 0.000000 4.152895 4.493800 2.245600 1.386660 3.575585 2.169439 1.407274 3.677638 0.000000 5.611249 4.972898 2.169884 3.359160 4.605640 3.262323 1.087112 2.817447 2.278269 0.000000 4.414703 2.578705 2.129563 4.151812 3.172905 2.955304 3.258218 1.100169 4.273339 3.579102 0.000000 5.464978 3.882272 2.100313 4.363420 4.201124 3.451752 2.611881 1.101615 3.963626 2.433170 1.802814 0.000000 4.425584 2.587392 2.129941 4.154703 3.182074 2.960061 3.254911 1.100216 4.272468 3.572615 1.779263 1.802747 0.000000 4.970154 5.548530 3.306567 2.160994 4.557811 3.204510 2.249322 4.699584 1.086946 2.802386 5.305908 4.860244 5.304251 0.000000 2.7118278 1.6385681 1.0280357 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= 100 100 100 100 100 MxSgAt= 14 MxSgA2= 14. 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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 14 14 14 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= 2080 NPrTT= 10935 LenC2= 2014 LenP2D= 7611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.49D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 100 100 100 100 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.154834530358 -469.233646895092 -0.078812364735 -469.181441950213 0.052204944880 -468.492616341676 0.688825608536 -468.492636790410 -0.000020448733 -468.826165888680 -0.333529098270 -468.689840587970 0.136325300710 -466.659849410887 2.029991177082 -469.219935343132 -2.560085932245 -469.314859566677 -0.094924223545 -469.357813893855 -0.042954327179 -469.418908667160 -0.061094773304 -469.431323754010 -0.012415086850 -469.435855758539 -0.004532004529 -469.436187296571 -0.000331538032 -469.436190747367 -0.000003450797 -469.436191356532 -0.000000609165 -469.436191460926 -0.000000104394 -469.436191468776 -0.000000007851 -469.436191470276 -0.000000001500 -469.436191470363 -0.000000000087 -469.436191470372 -0.000000000009 -469.436191470 22 4.682734970107e+02 -1.998308632265e+03 6.105352616371e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13729787. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.16993766e+00 1.60950580e+00 2.07642885e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 8 8 7 7 7 6 6 6 6 1 1 1 1 1 -0.009393183 -0.032817828 0.013409636 -0.007337083 0.047523176 -0.019336274 -0.004257170 0.025236432 0.000909874 0.006562209 -0.036942476 -0.001216405 -0.018393009 -0.008666755 0.006664013 0.006252847 0.002189475 0.000630825 0.011985673 0.011458760 0.001778309 0.000818270 0.010747456 -0.000491674 0.016162169 -0.031818921 -0.004272040 0.002498233 0.001947943 0.000834082 -0.005775508 0.005780762 0.001038175 0.004018887 0.002925743 0.001832660 -0.005870242 0.006498582 -0.000863696 0.002727907 -0.004062349 -0.000917486 0.047523176 0.014220873 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -469.449057613187 -469.449067337321 -0.000009724134 -469.449060119925 0.000007217397 -469.449067189326 -0.000007069401 -469.449067673870 -0.000000484544 -469.449067682205 -0.000000008335 -469.449067682508 -0.000000000303 -469.449067682513 -0.000000000005 -469.449067682531 -0.000000000018 -469.449067683 9 4.675400292168e+02 -1.979194564738e+03 6.015604590877e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=13728512. IVT= 49778 IEndB= 49778 NGot= 939524096 MDV= 926720544 LenX= 926720544 LenY= 926710103 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= 5050 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 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 -18.803943 -18.800955 -14.220314 -14.110481 -14.029703 -10.024586 -9.976314 -9.967223 -9.955517 -1.114962 -0.984680 -0.957129 -0.858644 -0.761272 -0.701259 -0.654130 -0.586957 -0.534222 -0.505721 -0.486389 -0.467144 -0.448613 -0.441986 -0.423992 -0.421052 -0.390165 -0.382467 -0.281535 -0.269339 -0.260489 -0.254451 -0.248616 -0.238066 -0.140603 -0.040340 -0.010498 0.044260 0.052699 0.068497 0.088567 0.102152 0.122507 0.137875 0.141439 0.159450 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1.372717 1.866634 1.184736 1.388966 2.471356 2.436010 3.072248 3.261211 2.107134 2.386824 2.447162 2.180240 2.968277 1.991031 2.237482 2.236688 2.622495 2.407096 2.629248 2.268443 2.543881 2.632876 2.566500 2.627707 2.757342 2.695855 2.728600 2.661858 2.525527 2.683290 2.943498 3.622144 3.018003 3.896043 3.908333 4.902520 5.341686 57.400963 57.404756 57.393162 57.392208 80.069017 80.071951 80.070350 105.851290 105.839110 4.675400292168D+02 PT620.300S 2017-04-22T03:20:51.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.164513 -0.210049 -0.093285 -0.006134 0.070132 0.178912 -0.179118 -0.606535 -0.291163 0.275694 0.256907 0.224157 0.276093 0.268904 0.00000 -10.02459 -9.97631 -9.96722 -9.95552 -1.11496 -0.98468 -0.95713 -0.85864 -0.76127 -0.70126 -0.65413 -0.58696 -0.53422 -0.50572 -0.48639 -0.46714 -0.44861 -0.44199 -0.42399 -0.42105 -0.39016 -0.38247 -0.28153 -0.26934 -0.26049 -0.25445 -0.24862 -0.23807 -0.14060 -0.04034 -0.01050 0.04426 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S 1.13279 0.85877 0.99663 0.93250 1.21743 1.02563 1.03290 0.35863 0.25345 0.35689 1.13276 0.85885 0.98840 0.93614 1.30540 0.92180 1.05990 0.42759 0.20740 0.39268 1.15926 0.83103 0.84135 0.66632 0.98253 0.98752 1.09826 0.08471 0.08087 0.39429 1.15988 0.83022 0.90049 0.75438 0.94522 1.09686 0.84893 -0.02124 0.23561 0.27807 1.15963 0.83056 0.89549 0.61371 0.99141 0.95122 0.98074 0.18001 0.01502 0.30690 1.17425 0.81448 0.77801 0.19345 0.80702 0.84195 0.92863 -0.06963 0.13046 0.20224 1.17440 0.81425 0.76916 0.43445 0.84329 0.92048 0.82476 0.05733 0.07969 0.24165 1.17425 0.81440 0.74074 0.69809 0.97637 0.73139 0.98280 0.17313 0.07042 0.22546 1.17438 0.81428 0.76696 0.48509 0.87133 0.91927 0.81131 0.07065 0.12252 0.23550 0.50919 0.22030 0.50660 0.22275 0.51138 0.27298 0.50665 0.22282 0.51075 0.22216 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.165625 -0.230906 -0.126132 -0.028419 0.075314 0.199152 -0.159466 -0.587052 -0.271301 0.270515 0.270648 0.215645 0.270537 0.267092 0.00000 2.21058237e+00 1.59518506e+00 1.39044867e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.6187 4.0546 0.3534 6.9379 -53.3427 -51.7803 -51.4525 0.4862 0.0786 0.0587 -1.1509 0.4116 0.7393 0.4862 0.0786 0.0587 38.4950 16.5703 -2.5275 14.5695 -3.1237 -0.1308 -8.5218 -0.4629 0.7118 1.4978 -769.7250 -507.9569 -56.8174 -7.7450 -4.7092 -8.5754 -14.8548 -5.8195 -15.4660 -205.2513 -143.8810 -95.0151 -4.1181 -1.7354 -1.1438 0 -469.4490677 5.859E-9 7.182E-5 -0.8556429,0.3059809,0.549662,0.3614906,0.0584359,0.0436146 C01 [X(C4H5N3O2)] 2.2105824 1.5951851 0.1390449 @ 0.000117204 0.000182945 0.000013487 -0.000033550 0.000066592 0.000008299 -0.000108494 -0.000030399 -0.000025360 -0.000074148 0.000077595 -0.000013252 -0.000101360 -0.000326406 -0.000027746 0.000060391 0.000022470 0.000050663 0.000032256 0.000008975 -0.000014257 -0.000013207 -0.000004991 0.000027477 0.000094303 -0.000033227 0.000000751 0.000000553 0.000001794 0.000015415 0.000016799 0.000000712 -0.000003503 0.000002541 0.000021117 -0.000011455 0.000014541 0.000018716 -0.000012338 -0.000007828 -0.000005892 -0.000008180 122.0617 AuxInfo=1/0/N:8,9,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3CC3HHHHH/rB:;;;s1s2;s3s4s5;s3;s3;s4s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000015477 EM64L-G09RevD.01 22-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 36 C1[X(C4H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 122.0617 0 1 AuxInfo=1/0/N:8,9,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3CC3HHHHH/rB:;;;s1s2;s3s4s5;s3;s3;s4s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28894.inp" -scrdir="/scratch/" chk=000015477-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 000015477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 16 16 14 14 14 12 12 12 12 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000308 0.000077 0.012351 0.003635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.306685e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 440.6450441516 100 236 100 33 33 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 14 14 14 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,9,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3CC3HHHHH/rB:;;;s1s2;s3s4s5;s3;s3;s4s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;; 0.000000 2.290950 0.000000 3.649343 2.812370 0.000000 2.817000 3.608744 2.290735 0.000000 1.283622 1.305366 2.510560 2.471181 0.000000 2.350105 2.348454 1.403022 1.350163 1.448198 0.000000 4.558532 4.156975 1.391092 2.293902 3.620613 2.223046 0.000000 4.429911 2.782477 1.478632 3.729737 3.151666 2.611865 2.540848 0.000000 4.152895 4.493799 2.245600 1.386660 3.575585 2.169439 1.407274 3.677638 0.000000 5.611248 4.972897 2.169883 3.359159 4.605639 3.262322 1.087112 2.817447 2.278269 0.000000 4.414702 2.578705 2.129564 4.151812 3.172905 2.955304 3.258218 1.100170 4.273340 3.579103 0.000000 5.464977 3.882272 2.100313 4.363419 4.201123 3.451751 2.611881 1.101615 3.963626 2.433169 1.802814 0.000000 4.425584 2.587393 2.129941 4.154703 3.182074 2.960061 3.254911 1.100216 4.272468 3.572614 1.779263 1.802747 0.000000 4.970153 5.548530 3.306566 2.160994 4.557811 3.204510 2.249322 4.699584 1.086946 2.802386 5.305908 4.860243 5.304251 0.000000 C4H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 122.0617 AuxInfo=1/0/N:8,9,7,6,4,3,5,1,2/E:(8,9)/CRV:2.3,3.3,4.3,5.2,8.1,9.1/rA:14O1O1NN2NC3C3CC3HHHHH/rB:;;;s1s2;s3s4s5;s3;s3;s4s7;s7;s8;s8;s8;s9;/rC:;;;;;;;;;;;;;; 2.7118281 1.6385682 1.0280358 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= 2080 NPrTT= 10935 LenC2= 2014 LenP2D= 7611. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 100 RedAO= T EigKep= 3.49D-03 NBF= 100 NBsUse= 100 1.00D-06 EigRej= -1.00D+00 NBFU= 100 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= 99 100 100 100 100 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 0 1 -469.157601621036 -469.224698595923 -0.067096974887 -469.188473815677 0.036224780246 -468.207720619047 0.980753196630 -468.207674486459 0.000046132588 -468.648075736045 -0.440401249586 -468.531726054261 0.116349681784 -464.229461650469 4.302264403792 -468.830946460418 -4.601484809950 -469.337692131252 -0.506745670833 -469.345588393581 -0.007896262329 -469.445315899992 -0.099727506411 -469.448248925225 -0.002933025233 -469.448978008148 -0.000729082923 -469.449020619155 -0.000042611007 -469.449046081251 -0.000025462096 -469.449047208162 -0.000001126911 -469.449047428657 -0.000000220495 -469.449047482893 -0.000000054236 -469.449047487076 -0.000000004183 -469.449047487709 -0.000000000633 -469.449047487772 -0.000000000063 -469.449047487779 -0.000000000007 -469.449047488 23 4.675401478813e+02 -1.979194895946e+03 6.015606564258e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=13728676. IVT= 49942 IEndB= 49942 NGot= 939524096 MDV= 926720380 LenX= 926720380 LenY= 926709939 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= 5050 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= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 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= 939523852 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=13720144. 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= 5050 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 4.91D-15 2.22D-09 XBig12= 3.77D+02 1.76D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 4.91D-15 2.22D-09 XBig12= 4.67D+02 6.70D+00. 42 vectors produced by pass 2 Test12= 4.91D-15 2.22D-09 XBig12= 1.39D+00 1.92D-01. 42 vectors produced by pass 3 Test12= 4.91D-15 2.22D-09 XBig12= 1.64D-03 6.58D-03. 36 vectors produced by pass 4 Test12= 4.91D-15 2.22D-09 XBig12= 2.69D-07 6.14D-05. 10 vectors produced by pass 5 Test12= 4.91D-15 2.22D-09 XBig12= 2.71D-11 9.70D-07. 2 vectors produced by pass 6 Test12= 4.91D-15 2.22D-09 XBig12= 5.69D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 216 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 73.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.203 1.394 83.772 -0.009 0.043 33.270 236.554 -5.356 222.579 -0.048 0.279 49.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT282.600S 2017-04-22T03:22:15.000+02:00 -18.80394 -18.80094 -14.22031 -14.11048 -14.02970 -10.02458 -9.97631 -9.96722 -9.95551 -1.11496 -0.98468 -0.95712 -0.85864 -0.76127 -0.70126 -0.65413 -0.58696 -0.53422 -0.50572 -0.48639 -0.46714 -0.44861 -0.44198 -0.42399 -0.42105 -0.39017 -0.38247 -0.28153 -0.26933 -0.26048 -0.25445 -0.24862 -0.23806 -0.14060 -0.04034 -0.01050 0.04427 0.05270 0.06850 0.08857 0.10216 0.12251 0.13789 0.14144 0.15945 0.17857 0.19189 0.20513 0.22121 0.26045 0.27370 0.28768 0.29452 0.30822 0.31050 0.33176 0.33617 0.36663 0.37202 0.40174 0.43427 0.47764 0.50286 0.51634 0.53303 0.53615 0.55046 0.58790 0.63186 0.64261 0.67808 0.72312 0.74099 0.74488 0.79467 0.80126 0.82694 0.83020 0.86718 0.91578 0.96965 1.05213 1.05378 1.10700 1.18007 1.26062 1.26763 1.36881 1.45208 1.56476 1.72836 22.34378 22.39106 22.50554 22.58967 31.30164 31.40333 31.49484 41.44865 41.54227 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N N N C C C C H H H H H -0.165643 -0.230918 -0.126141 -0.028398 0.075323 0.199155 -0.159488 -0.587012 -0.271330 0.270523 0.270641 0.215647 0.270532 0.267109 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 O O N N N C C C C -0.165643 -0.230918 -0.126141 -0.028398 0.075323 0.199155 0.111035 0.169808 -0.004222 0.00000 -2.30369363e+00 1.46412176e+00 -1.66406398e-03 1.02202806e+02 1.39354284e+00 8.37724660e+01 -8.94692452e-03 4.29060736e-02 3.32703860e+01 -11.1589 -9.4554 -4.9240 0.0006 0.0008 0.0010 43.7161 162.2536 176.4403 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 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 43.6698 162.2535 176.4401 233.9514 241.7856 345.4228 425.4405 524.7841 608.2490 629.7736 672.0439 700.8744 759.4798 765.5544 859.9569 883.2786 1035.6092 1076.4503 1119.7002 1121.8680 1147.5747 1236.3105 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