Gaussian 09 GINC-KIMIK2032 CBGUSER 000148487 EM64L-G09RevD.01 23-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 134.07240000000002 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,7.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s3s4;s4s5s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-347.inp" -scrdir="/scratch/" chk=000148487.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 000148487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 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 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 1 2 3 3 3 4 4 5 6 6 7 9 9 9 10 10 10 5 5 6 7 11 7 8 8 8 9 10 12 13 14 15 16 17 1.2641 1.264 1.3663 1.3671 1.0117 1.3145 1.3725 1.4011 1.3751 1.4718 1.4746 1.0947 1.0951 1.0947 1.0945 1.0944 1.0944 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 6 6 7 7 1 1 2 3 3 8 3 3 4 4 4 5 6 6 6 12 12 13 7 7 7 15 15 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 11 11 8 2 8 8 8 9 9 4 10 10 5 6 6 12 13 14 13 14 14 15 16 17 16 17 17 107.4521 126.3456 126.2023 104.7544 120.5344 119.7312 119.7344 104.8343 122.3746 132.7909 111.7995 121.3807 126.8198 119.8451 111.1598 128.9948 110.6606 111.7444 110.665 107.6264 108.3867 107.6166 110.6918 110.7561 110.757 108.0025 108.0074 108.5246 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 7 7 11 11 6 6 11 11 8 8 7 7 1 1 2 2 3 3 9 9 3 3 3 8 8 8 3 3 3 4 4 4 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 8 9 8 9 4 10 4 10 3 10 5 6 4 6 4 6 4 5 4 5 12 13 14 12 13 14 15 16 17 15 16 17 -0.01 179.8695 -179.9538 -0.0743 0.0062 -179.9075 179.9501 0.0365 0.0005 179.9085 -179.8181 -0.0071 179.7693 -0.0039 -0.2478 179.9791 0.0108 179.7998 -179.8506 -0.0615 -119.6422 0.2792 120.1912 60.1991 -179.8795 -59.9675 -179.9206 -60.1556 60.3077 0.1795 119.9445 -119.5922 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 87 102 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2656 LenP2D= 9708. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.69D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 87 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01102 0.01139 0.01673 0.01677 0.01678 0.01730 0.02042 0.02132 0.02277 0.02388 0.07224 0.07314 0.07321 0.07665 0.15380 0.16000 0.16000 0.16000 0.16000 0.16043 0.16099 0.23276 0.24507 0.25000 0.25000 0.25000 0.25255 0.30945 0.34204 0.34274 0.34281 0.34304 0.34306 0.34533 0.35392 0.37174 0.42804 0.45399 0.46092 0.47223 0.52606 0.53323 0.59739 0.73414 0.79183 RFO step: Lambda=-5.91500300D-05 EMin= 1.10189769D-02 1 2 3 0.00321470 0.00000891 0.00000000 0.00000747 0.00000379 0.00000379 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.46346 2.43452 2.63307 2.66426 1.92997 2.53617 2.64655 2.73215 2.66674 2.82898 2.82791 2.08545 2.08980 2.08535 2.07919 2.09098 2.09100 1.90549 2.17739 2.20030 1.83136 2.16527 2.03472 2.08319 1.79823 2.16008 2.32488 1.92744 2.14858 2.20717 2.13179 1.96225 2.18914 1.93209 1.94890 1.93215 1.89849 1.85063 1.89852 1.89345 1.95369 1.95356 1.88830 1.88825 1.88453 -0.00010 3.14117 3.14129 -0.00062 0.00014 -3.14132 -3.14125 0.00048 -0.00011 3.14134 -3.14131 0.00005 3.14089 -0.00044 -0.00273 3.13912 0.00003 3.14139 -3.14120 0.00016 -2.11446 0.00357 2.12166 1.02670 -3.13846 -1.02036 -3.13962 -1.05726 1.06135 0.00213 2.08449 -2.08009 0.00173 -0.00183 0.00036 -0.00097 -0.00064 0.00005 -0.00130 -0.00053 -0.00196 -0.00021 0.00014 -0.00004 -0.00080 -0.00004 -0.00003 -0.00036 -0.00036 0.00110 -0.00029 -0.00080 0.00115 0.00042 -0.00034 -0.00008 -0.00060 0.00025 0.00035 -0.00181 0.00172 0.00009 0.00059 0.00016 -0.00075 0.00005 -0.00031 0.00002 0.00027 -0.00029 0.00028 -0.00013 0.00010 0.00011 0.00002 0.00001 -0.00010 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00010 -0.00010 0.00010 0.00010 0.00000 0.00001 0.00000 0.00000 -0.00016 -0.00001 0.00015 -0.00016 0.00000 0.00016 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00101 -0.00011 0.00016 -0.00076 -0.00035 -0.00062 0.00050 -0.00130 -0.00101 0.00039 0.00047 -0.00013 -0.00021 -0.00012 -0.00022 -0.00013 -0.00013 0.00112 -0.00023 -0.00089 0.00129 0.00130 -0.00067 -0.00062 -0.00022 0.00068 -0.00046 -0.00142 0.00023 0.00119 0.00010 -0.00076 0.00066 0.00070 0.00013 0.00071 -0.00113 0.00069 -0.00114 0.00129 -0.00008 -0.00008 -0.00047 -0.00047 -0.00024 0.00000 -0.00008 0.00004 -0.00004 -0.00002 0.00005 -0.00006 0.00001 0.00003 -0.00004 0.00012 -0.00003 -0.00022 -0.00004 -0.00003 0.00015 0.00002 -0.00014 0.00011 -0.00005 0.00094 0.00007 -0.00081 0.00083 -0.00004 -0.00092 -0.00003 0.00017 -0.00024 0.00005 0.00026 -0.00016 0.00372 -0.00205 0.00027 -0.00040 -0.00069 0.00117 -0.00347 0.00110 -0.00207 -0.00135 -0.00057 0.00008 -0.00183 0.00008 0.00030 -0.00077 -0.00077 0.00266 -0.00041 -0.00224 0.00179 -0.00090 0.00009 0.00083 -0.00209 -0.00019 0.00228 -0.00379 0.00574 -0.00195 0.00215 0.00144 -0.00359 -0.00130 -0.00140 -0.00146 0.00412 -0.00413 0.00424 -0.00302 0.00065 0.00073 0.00091 0.00088 -0.00010 0.00007 0.00044 -0.00010 0.00027 -0.00022 -0.00023 -0.00004 -0.00005 0.00026 0.00027 -0.00060 -0.00022 -0.00485 -0.00529 0.00560 0.00517 0.00009 0.00049 -0.00033 0.00007 -0.00380 -0.00041 0.00302 -0.00331 0.00008 0.00351 -0.00012 -0.00055 0.00031 -0.00013 -0.00056 0.00029 0.00271 -0.00216 0.00043 -0.00115 -0.00104 0.00055 -0.00297 -0.00019 -0.00307 -0.00096 -0.00009 -0.00005 -0.00204 -0.00005 0.00008 -0.00090 -0.00090 0.00378 -0.00065 -0.00313 0.00307 0.00038 -0.00060 0.00019 -0.00232 0.00050 0.00182 -0.00521 0.00596 -0.00075 0.00225 0.00068 -0.00292 -0.00060 -0.00127 -0.00075 0.00298 -0.00344 0.00310 -0.00173 0.00058 0.00065 0.00044 0.00041 -0.00034 0.00008 0.00036 -0.00006 0.00023 -0.00024 -0.00018 -0.00011 -0.00004 0.00029 0.00023 -0.00048 -0.00025 -0.00507 -0.00533 0.00558 0.00532 0.00011 0.00035 -0.00022 0.00002 -0.00287 -0.00035 0.00221 -0.00248 0.00004 0.00259 -0.00015 -0.00038 0.00006 -0.00008 -0.00030 0.00014 2.46617 2.43236 2.63350 2.66311 1.92893 2.53672 2.64358 2.73195 2.66367 2.82802 2.82782 2.08539 2.08776 2.08530 2.07927 2.09008 2.09010 1.90927 2.17674 2.19717 1.83444 2.16565 2.03412 2.08338 1.79591 2.16058 2.32670 1.92223 2.15454 2.20642 2.13404 1.96293 2.18621 1.93149 1.94762 1.93140 1.90148 1.84719 1.90161 1.89173 1.95426 1.95421 1.88874 1.88866 1.88419 -0.00002 3.14154 3.14124 -0.00039 -0.00011 -3.14150 -3.14136 0.00043 0.00018 3.14157 3.14139 -0.00020 3.13582 -0.00577 0.00285 -3.13875 0.00014 -3.14145 -3.14142 0.00018 -2.11733 0.00322 2.12387 1.02422 -3.13842 -1.01777 -3.13978 -1.05763 1.06141 0.00205 2.08419 -2.07995 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001961 0.000586 0.008619 0.003214 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.321159e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 3 3 4 4 5 6 6 7 9 9 9 10 10 10 5 5 6 7 11 7 8 8 8 9 10 12 13 14 15 16 17 1.3036 1.2883 1.3934 1.4099 1.0213 1.3421 1.4005 1.4458 1.4112 1.497 1.4965 1.1036 1.1059 1.1035 1.1003 1.1065 1.1065 -DE/DX = 0.0017|-DE/DX = -0.0018|-DE/DX = 0.0004|-DE/DX = -0.001|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0013|-DE/DX = -0.0005|-DE/DX = -0.002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0004 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 6 6 7 7 1 1 2 3 3 8 3 3 4 4 4 5 6 6 6 12 12 13 7 7 7 15 15 16 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 11 11 8 2 8 8 8 9 9 4 10 10 5 6 6 12 13 14 13 14 14 15 16 17 16 17 17 109.1768 124.7555 126.0678 104.9294 124.0611 116.581 119.3579 103.0307 123.7636 133.2057 110.4341 123.1045 126.4614 122.1429 112.4289 125.4282 110.7007 111.6636 110.704 108.7756 106.0332 108.7769 108.4868 111.9379 111.9307 108.1919 108.1887 107.9754 -DE/DX = 0.0011|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = 0.0012|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = -0.0018|-DE/DX = 0.0017|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = -0.0008|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 7 7 11 11 6 6 11 11 8 8 7 7 1 1 2 2 3 3 9 9 3 3 3 8 8 8 3 3 3 4 4 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 8 9 8 9 4 10 4 10 3 10 5 6 4 6 4 6 4 5 4 5 12 13 14 12 13 14 15 16 17 15 16 -0.0055 179.976 179.9827 -0.0357 0.0079 -179.9845 -179.9802 0.0274 -0.0064 179.9856 180.016 0.0029 179.9599 -0.0254 -0.1564 -180.1416 0.0017 -180.0119 -179.9773 0.0092 -121.1498 0.2043 121.5624 58.8255 -179.8204 -58.4623 -179.887 -60.5763 60.8106 0.1219 119.4327 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-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 0 134.07240000000002 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,7.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s3s4;s4s5s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.195243 0.000000 4.181475 4.440927 0.000000 3.547559 2.712679 2.220676 0.000000 1.264058 1.264011 3.549773 2.400184 0.000000 2.893437 3.614443 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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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13267 0.85892 0.98254 0.92451 1.11068 1.15044 1.06050 0.31161 0.31608 0.38063 1.13271 0.85884 0.98913 0.92585 1.35706 0.91298 1.03556 0.42991 0.18602 0.36123 1.15914 0.83105 0.84095 0.70162 1.00396 1.01634 1.12692 0.13112 0.13550 0.44961 1.15976 0.83027 0.89341 0.72270 0.91235 1.14719 0.88048 -0.08706 0.25879 0.27417 1.15952 0.83054 0.89698 0.57761 1.01436 0.96911 0.98835 0.14533 0.04250 0.30399 1.17430 0.81406 0.76482 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AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,7.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s3s4;s4s5s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.289170 0.000000 4.171389 4.531787 0.000000 3.636825 2.823202 2.260560 0.000000 1.303606 1.288293 3.605603 2.491228 0.000000 2.847183 3.680868 1.393363 2.336856 2.539122 0.000000 4.502511 4.118051 1.409867 1.342083 3.561291 2.284681 0.000000 2.340169 2.361426 2.195353 1.400492 1.445789 1.411178 2.175094 0.000000 2.936121 4.555509 2.549730 3.809870 3.275327 1.497032 3.723520 2.669298 0.000000 5.979788 5.338768 2.555732 2.535289 4.969366 3.716376 1.496467 3.640961 5.076392 0.000000 4.993408 5.539782 1.021296 3.238601 4.563401 2.146388 2.173987 3.187918 2.836705 2.860669 0.000000 2.752558 4.574317 3.275402 4.255235 3.321322 2.151034 4.333134 3.027445 1.103571 5.711354 3.605294 0.000000 4.040579 5.595245 2.682840 4.462224 4.330943 2.164799 4.050307 3.531790 1.105873 5.209912 2.546483 1.796227 0.000000 2.747014 4.569208 3.277644 4.254776 3.317140 2.151036 4.334551 3.025573 1.103519 5.713701 3.608733 1.763045 1.796199 0.000000 6.274751 5.224021 3.433443 2.643165 5.124487 4.394535 2.119943 3.974538 5.843436 1.100262 3.896016 6.416733 6.116110 6.417841 0.000000 6.535842 6.021183 2.904997 3.261517 5.593870 4.144355 2.168180 4.245658 5.388341 1.106499 2.971046 6.175202 5.388450 5.917425 1.787480 0.000000 6.534716 6.019984 2.906379 3.260138 5.592519 4.144835 2.168098 4.244890 5.389157 1.106509 2.973817 5.914148 5.391143 6.178337 1.787452 1.790081 0.000000 2.2071344 1.0609440 0.7230429 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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= 2775 NPrTT= 14427 LenC2= 2648 LenP2D= 9622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.98D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.410030719621 -508.514891759904 -0.104861040283 -508.543811356684 -0.028919596780 -507.596009935372 0.947801421312 -508.600961213145 -1.004951277773 -508.708225708970 -0.107264495825 -508.715015910379 -0.006790201408 -508.718569921353 -0.003554010974 -508.718711078300 -0.000141156948 -508.718724598530 -0.000013520229 -508.718725373284 -0.000000774754 -508.718746371806 -0.000020998523 -508.718746080126 0.000000291680 -508.718746425687 -0.000000345561 -508.718746504917 -0.000000079230 -508.718746532061 -0.000000027144 -508.718746532641 -0.000000000580 -508.718746532699 -0.000000000058 -508.718746532696 0.000000000003 -508.718746532708 -0.000000000012 -508.718746533 20 5.074024407224e+02 -2.250994669550e+03 7.042615924029e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22505027. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76296225e+00 2.20692404e+00 1.22939684e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 7 6 6 6 6 6 1 1 1 1 1 1 1 -0.025760253 0.046267478 0.000134307 0.002522570 -0.037443108 -0.000046122 0.003156664 0.012208339 -0.000027212 -0.002436061 -0.026928170 -0.000042218 -0.009592545 -0.013942437 -0.000160990 -0.014409258 0.032187351 0.000075502 0.032403112 -0.020483498 0.000057350 0.005647979 -0.008548282 0.000080765 -0.003632166 0.009621435 -0.000123376 0.006508656 -0.006103016 -0.000077163 0.003342420 0.006012596 -0.000013523 -0.006464048 0.001260617 0.002183357 0.004870456 0.004420410 -0.000009707 -0.006452662 0.001251677 -0.002089432 -0.001803747 -0.002994376 -0.000000344 0.006069523 0.001611318 -0.005305068 0.006029360 0.001601665 0.005363876 0.046267478 0.013080819 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -508.731298746515 -508.731537679046 -0.000238932532 -508.731229623872 0.000308055174 -508.731553134312 -0.000323510440 -508.731588422608 -0.000035288296 -508.731589124619 -0.000000702011 -508.731577725728 0.000011398890 -508.731577735882 -0.000000010153 -508.731577826314 -0.000000090432 -508.731577834413 -0.000000008099 -508.731577875468 -0.000000041055 -508.731577880837 -0.000000005370 -508.731577881142 -0.000000000305 -508.731577881154 -0.000000000012 -508.731577881153 0.000000000001 -508.731577881 15 5.065545086091e+02 -2.229391153505e+03 6.940754760701e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=22503557. IVT= 58940 IEndB= 58940 NGot= 939524096 MDV= 917977867 LenX= 917977867 LenY= 917964430 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= 6555 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 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 -18.783033 -18.780291 -14.197958 -14.086783 -14.016160 -9.993966 -9.988498 -9.980364 -9.926480 -9.924572 -1.091747 -0.971213 -0.934397 -0.839540 -0.762694 -0.695694 -0.692440 -0.623478 -0.575574 -0.528317 -0.495826 -0.461945 -0.461525 -0.428431 -0.427097 -0.411054 -0.399373 -0.397686 -0.374492 -0.368452 -0.362446 -0.281739 -0.249640 -0.245943 -0.239970 -0.228149 -0.219845 -0.117742 -0.040228 0.010687 0.022409 0.066599 0.081614 0.093441 0.111472 0.116365 0.130505 0.139415 0.159450 0.160044 0.162961 0.164848 0.185840 0.223835 0.223953 0.229901 0.240501 0.261006 0.265816 0.283376 0.287564 0.302490 0.327718 0.347425 0.361917 0.367273 0.388661 0.404489 0.437859 0.459049 0.507889 0.519204 0.519295 0.544145 0.551020 0.557108 0.580202 0.615640 0.652291 0.671106 0.693823 0.753652 0.756277 0.772190 0.800850 0.814731 0.862875 0.865585 0.900994 0.924311 0.957203 1.020599 1.039042 1.051684 1.057816 1.090741 1.098501 1.234657 1.265011 1.304401 1.377704 1.453736 1.577815 1.745210 22.361481 22.419352 22.586136 22.607293 22.634961 31.346015 31.417181 31.528119 41.468899 41.563340 29.116896 29.117257 22.047068 22.044442 22.046472 15.956651 15.956676 15.953518 15.955921 15.955724 2.481130 1.804334 2.808752 2.102783 1.777233 1.951176 1.450257 1.672535 1.726482 2.050069 1.693082 1.487311 2.264585 1.296173 2.103905 1.749755 1.410128 0.988063 1.321922 1.219429 1.183171 1.689140 2.457867 1.951660 2.408210 1.493890 2.583586 2.578925 1.896398 2.067501 1.368452 1.166694 2.212718 1.897241 2.265387 1.170747 1.149430 1.801390 1.709249 1.658073 1.021870 1.150293 2.021862 2.006866 1.301730 1.759569 1.194892 1.693231 1.862056 1.809176 1.340842 2.229955 1.787715 2.195061 1.514102 2.620209 2.091485 1.392006 3.526726 2.929943 2.179501 3.156408 2.131447 1.994101 2.514451 2.102949 2.426141 2.110192 2.160362 2.165460 2.614292 2.277723 2.650006 2.785071 2.685478 2.816771 2.653339 2.636690 3.018852 2.713506 2.623167 2.821603 2.532613 2.508015 2.523576 2.703621 2.687180 2.784667 2.874555 3.718066 3.553955 4.208156 4.904610 5.348187 57.407651 57.410664 57.398067 57.387297 57.386795 80.067585 80.073672 80.069311 105.851441 105.839229 5.065545086091D+02 PT231.800S 2017-07-23T01:05:26.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.228567 -0.189284 -0.396212 0.007947 0.071705 0.312729 0.162950 -0.021729 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41.56334 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 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 -18.78303 -18.78029 -14.19796 -14.08678 -14.01616 -9.99397 -9.98850 -9.98036 -9.92648 -9.92457 -1.09175 -0.97121 -0.93440 -0.83954 -0.76269 -0.69569 -0.69244 -0.62348 -0.57557 -0.52832 -0.49583 -0.46194 -0.46153 -0.42843 -0.42710 -0.41105 -0.39937 -0.39769 -0.37449 -0.36845 -0.36245 -0.28174 -0.24964 -0.24594 -0.23997 -0.22815 -0.21984 -0.11774 -0.04023 0.01069 0.02241 0.06660 0.08161 0.09344 0.11147 0.11637 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-0.07796 -0.09090 0.04139 -0.09802 0.01469 -0.01942 -0.01367 0.00104 -0.00912 -0.00665 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13275 0.85887 0.98736 0.93504 1.15093 1.07741 1.06076 0.34902 0.29408 0.39275 1.13278 0.85879 0.99416 0.93086 1.34877 0.89588 1.03472 0.43450 0.19329 0.36639 1.15922 0.83106 0.83711 0.73415 0.98885 0.99833 1.12080 0.14742 0.16131 0.45849 1.15985 0.83022 0.89637 0.75217 0.89578 1.13129 0.87429 -0.07396 0.26844 0.28357 1.15964 0.83051 0.89362 0.63251 0.99587 0.95053 0.97246 0.15457 0.03439 0.31063 1.17440 0.81411 0.76565 0.29020 0.79780 0.94470 0.80688 -0.06293 -0.04464 0.18694 1.17441 0.81424 0.77678 0.27449 0.92870 0.78051 0.83041 -0.05734 0.06589 0.20648 1.17423 0.81415 0.75656 0.38601 0.80177 0.87864 0.92148 -0.05516 0.10981 0.22870 1.17416 0.81435 0.72546 0.70423 0.93466 0.85761 0.95143 0.18743 0.15191 0.24641 1.17415 0.81437 0.72289 0.71521 0.87079 0.94719 0.93157 0.15336 0.24292 0.19288 0.48922 0.19316 0.50180 0.22721 0.50900 0.28525 0.50178 0.22699 0.50349 0.21741 0.50542 0.25926 0.50541 0.25913 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.238967 -0.190149 -0.436733 -0.018029 0.065278 0.326876 0.205426 -0.016170 -0.747654 -0.765322 0.317611 0.270991 0.205746 0.271224 0.279103 0.235316 0.235454 0.00000 2.73848543e+00 2.12576567e+00 1.67322371e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.9605 5.4032 0.0043 8.8115 -57.5467 -57.3627 -57.4394 -0.8523 0.0016 -0.0061 -0.0971 0.0869 0.0102 -0.8523 0.0016 -0.0061 54.3339 20.0735 -0.0873 10.6486 3.9619 -0.0091 -7.9078 -3.6121 -0.0236 0.0114 -1228.6312 -622.6217 -66.6088 24.4371 -0.2707 20.7752 -0.0437 -0.2789 -0.0113 -298.0327 -203.9989 -118.6905 -0.0856 -0.1433 8.8354 0 -508.7315779 3.876E-9 9.038E-4 -0.0721914,0.0645976,0.0075938,-0.63364,0.0011827,-0.0045195 C01[X(C5H7N3O2)] 2.7384854 2.1257657 0.0016732 @ -0.000922844 0.001492515 0.000088369 0.000650039 0.001725332 0.000098369 -0.001309274 -0.001610376 -0.000002812 -0.001245661 0.002309918 0.000013065 0.000678400 -0.002701401 -0.000271781 -0.001666178 -0.000514359 0.000013208 0.002528702 0.000897697 -0.000020539 0.001480864 -0.000241818 0.000078269 0.000955076 0.000873139 -0.000011456 0.000247878 -0.000327909 0.000000056 -0.000229618 -0.000651256 0.000005598 -0.000281745 -0.000133453 -0.000246708 -0.000317873 -0.000792446 0.000011372 -0.000280038 -0.000149600 0.000244347 -0.000066654 0.000034535 0.000003219 -0.000113876 -0.000104649 0.000329475 -0.000107198 -0.000105871 -0.000332051 134.07240000000002 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,7.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s3s4;s4s5s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2119 CBGUSER 000148487 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C5H7N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 134.07240000000002 0 1 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,7.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s3s4;s4s5s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16522.inp" -scrdir="/scratch/" chk=000148487-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000148487 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 16 14 14 14 12 12 12 12 12 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 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 2 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 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| 0.002683 0.000899 0.011868 0.004836 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.563405e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 520.0295561242 114 268 114 37 37 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,7.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s3s4;s4s5s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.289170 0.000000 4.171390 4.531787 0.000000 3.636825 2.823202 2.260561 0.000000 1.303606 1.288293 3.605603 2.491228 0.000000 2.847184 3.680869 1.393363 2.336857 2.539123 0.000000 4.502512 4.118051 1.409867 1.342084 3.561291 2.284682 0.000000 2.340170 2.361426 2.195353 1.400492 1.445790 1.411178 2.175094 0.000000 2.936121 4.555508 2.549731 3.809870 3.275327 1.497032 3.723521 2.669298 0.000000 5.979788 5.338768 2.555732 2.535289 4.969367 3.716376 1.496466 3.640961 5.076392 0.000000 4.993408 5.539782 1.021296 3.238602 4.563402 2.146388 2.173987 3.187918 2.836705 2.860669 0.000000 2.752559 4.574318 3.275402 4.255235 3.321322 2.151034 4.333134 3.027445 1.103570 5.711354 3.605294 0.000000 4.040580 5.595246 2.682841 4.462225 4.330944 2.164799 4.050308 3.531790 1.105874 5.209912 2.546483 1.796227 0.000000 2.747014 4.569208 3.277644 4.254776 3.317140 2.151036 4.334552 3.025573 1.103518 5.713701 3.608733 1.763045 1.796200 0.000000 6.274752 5.224022 3.433443 2.643165 5.124488 4.394535 2.119943 3.974538 5.843436 1.100261 3.896016 6.416733 6.116110 6.417840 0.000000 6.535843 6.021183 2.904997 3.261518 5.593871 4.144354 2.168180 4.245658 5.388341 1.106499 2.971046 6.175201 5.388450 5.917425 1.787481 0.000000 6.534717 6.019984 2.906379 3.260139 5.592520 4.144835 2.168098 4.244890 5.389157 1.106509 2.973817 5.914148 5.391143 6.178337 1.787452 1.790081 0.000000 C5H7N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 134.07240000000002 AuxInfo=1/0/N:9,10,6,7,8,3,4,5,1,2/E:(9,10)/CRV:3.3,4.3,5.3,7.2,9.1,10.1/rA:17O1O1NN2NC3C3C3CCHHHHHHH/rB:;;;s1s2;s3;s3s4;s4s5s6;s6;s7;s3;s9;s9;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 2.2071343 1.0609439 0.7230428 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= 2775 NPrTT= 14427 LenC2= 2648 LenP2D= 9622. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 114 RedAO= T EigKep= 1.98D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 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= 112 112 112 112 112 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -508.420415463696 -508.525755937817 -0.105340474121 -508.634359345542 -0.108603407725 -507.315245995856 1.319113349686 -508.526912434785 -1.211666438929 -508.726814644538 -0.199902209753 -508.730226527218 -0.003411882680 -508.731447447625 -0.001220920407 -508.731585756477 -0.000138308852 -508.731603794935 -0.000018038458 -508.731604519348 -0.000000724413 -508.731597051028 0.000007468320 -508.731596795349 0.000000255679 -508.731597075155 -0.000000279805 -508.731597131773 -0.000000056619 -508.731597159849 -0.000000028076 -508.731597160426 -0.000000000577 -508.731597160486 -0.000000000060 -508.731597160494 -0.000000000007 -508.731597160 19 5.065544238303e+02 -2.229390914658e+03 6.940753375426e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=22503973. IVT= 59356 IEndB= 59356 NGot= 2818572288 MDV= 2797025643 LenX= 2797025643 LenY= 2797012206 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= 6555 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 2818572000 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=22496133. 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= 6555 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 5.28D-15 1.85D-09 XBig12= 3.05D+02 1.23D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 5.28D-15 1.85D-09 XBig12= 3.18D+02 3.87D+00. 51 vectors produced by pass 2 Test12= 5.28D-15 1.85D-09 XBig12= 8.39D-01 1.15D-01. 51 vectors produced by pass 3 Test12= 5.28D-15 1.85D-09 XBig12= 5.47D-04 3.87D-03. 40 vectors produced by pass 4 Test12= 5.28D-15 1.85D-09 XBig12= 1.16D-07 6.26D-05. 10 vectors produced by pass 5 Test12= 5.28D-15 1.85D-09 XBig12= 1.40D-11 5.07D-07. 2 vectors produced by pass 6 Test12= 5.28D-15 1.85D-09 XBig12= 9.60D-16 5.72D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 256 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 114.215 1.826 97.771 -0.003 0.014 43.218 218.153 8.513 249.244 -0.028 0.103 66.069 (Enter /mnt/data/applications/G09/g09/l716.exe) PT287.600S 2017-07-23T01:08:08.000+02:00 -18.78304 -18.78030 -14.19796 -14.08678 -14.01616 -9.99397 -9.98850 -9.98037 -9.92648 -9.92457 -1.09175 -0.97122 -0.93440 -0.83954 -0.76270 -0.69569 -0.69244 -0.62348 -0.57557 -0.52832 -0.49583 -0.46195 -0.46153 -0.42843 -0.42710 -0.41106 -0.39937 -0.39769 -0.37449 -0.36845 -0.36244 -0.28174 -0.24964 -0.24594 -0.23997 -0.22815 -0.21985 -0.11774 -0.04023 0.01068 0.02241 0.06659 0.08161 0.09344 0.11147 0.11638 0.13050 0.13941 0.15945 0.16005 0.16296 0.16485 0.18583 0.22383 0.22395 0.22991 0.24049 0.26103 0.26581 0.28339 0.28758 0.30249 0.32771 0.34745 0.36190 0.36727 0.38863 0.40451 0.43786 0.45904 0.50787 0.51920 0.51929 0.54414 0.55101 0.55712 0.58020 0.61563 0.65228 0.67111 0.69382 0.75366 0.75628 0.77219 0.80083 0.81475 0.86290 0.86557 0.90100 0.92432 0.95719 1.02061 1.03904 1.05168 1.05781 1.09074 1.09850 1.23465 1.26501 1.30441 1.37769 1.45375 1.57781 1.74518 22.36148 22.41935 22.58613 22.60730 22.63496 31.34601 31.41718 31.52812 41.46889 41.56334 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N N N C C C C C H H H H H H H -0.238943 -0.190157 -0.436782 -0.018071 0.065310 0.326904 0.205446 -0.016284 -0.747534 -0.765299 0.317610 0.270977 0.205735 0.271209 0.279103 0.235320 0.235458 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O O N N N C C C C C -0.238943 -0.190157 -0.119172 -0.018071 0.065310 0.326904 0.205446 -0.016284 0.000386 -0.015418 0.00000 2.58350059e+00 2.31152102e+00 -1.45721266e-04 1.14214619e+02 1.82616710e+00 9.77711720e+01 -2.73996541e-03 1.44379018e-02 4.32181083e+01 -12.1926 -0.0006 -0.0005 -0.0003 16.4050 24.1903 56.4444 106.6794 109.0757 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 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 56.1546 106.5750 109.0501 154.3009 184.4379 208.0482 256.7767 326.7535 372.1910 409.8662 542.8475 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