Gaussian 09 GINC-KIMIK2098 CBGUSER 000007195 EM64L-G09RevD.01 14-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 158.0938 0 1 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3;s4s6;s6;s5s8;s7;s9s10;s3s4;s8;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24709.inp" -scrdir="/scratch/" chk=000007195.chk nprocshared=8 mem=21GB #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 000007195 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 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 6 6 7 8 8 9 10 10 11 12 5 5 6 12 15 7 12 9 7 8 10 9 13 11 11 14 16 17 1.2542 1.2542 1.3714 1.367 1.0114 1.376 1.3142 1.4211 1.3922 1.3953 1.4051 1.3987 1.0847 1.3968 1.4004 1.0854 1.088 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 6 6 12 7 1 1 2 3 3 7 4 4 6 6 6 9 5 5 8 7 7 11 9 9 10 3 3 4 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 15 15 12 2 9 9 7 8 8 6 10 10 9 13 13 8 11 11 11 14 14 10 16 16 4 17 17 107.7807 126.1085 126.1108 105.0443 122.1224 118.9392 118.9384 104.3887 132.2952 123.3161 110.8244 130.0051 119.1705 116.7473 120.0495 123.2032 119.2929 119.4534 121.2537 118.4939 121.0222 120.4839 121.0185 121.7332 117.2483 111.9619 122.0131 126.025 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 12 12 15 15 6 6 15 15 12 12 7 7 1 1 2 2 3 3 8 8 3 3 7 7 4 4 6 6 6 6 13 13 5 5 8 8 7 7 14 14 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 6 6 6 6 12 12 12 12 7 7 12 12 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 7 8 7 8 4 17 4 17 6 10 3 17 8 11 8 11 4 10 4 10 9 13 9 13 11 14 11 14 5 11 5 11 10 16 10 16 9 16 9 16 -0.0088 179.9853 -179.9982 -0.0041 0.0094 -179.9977 179.9988 -0.0083 -0.0003 -179.9988 -0.0056 -179.9981 -179.9732 0.0043 0.0118 179.9893 0.0058 -179.9956 -179.989 0.0096 -179.9891 -0.007 0.0041 179.9862 179.9892 -0.0031 -0.0092 179.9985 179.9587 -0.0183 -0.0228 -179.9998 -179.9579 0.0278 0.0191 -179.9952 -0.0048 -179.9911 179.9876 0.0013 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 96 102 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= 3403 NPrTT= 18033 LenC2= 3194 LenP2D= 11700. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 3.80D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01412 0.01916 0.02050 0.02071 0.02077 0.02098 0.02104 0.02117 0.02126 0.02132 0.02138 0.02290 0.02416 0.09819 0.11246 0.15755 0.16000 0.16002 0.16044 0.21203 0.22437 0.22886 0.23682 0.24911 0.25006 0.25138 0.30489 0.34996 0.35315 0.35398 0.35907 0.38477 0.40745 0.41809 0.43414 0.44196 0.45429 0.45753 0.45916 0.48272 0.49458 0.50343 0.60088 0.74151 0.81670 RFO step: Lambda=-3.61220247D-07. 1 2 0.00030585 0.00000010 0.00000112 0.00000112 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D33 D34 D35 D36 D37 D38 D39 D40 2.44109 2.44550 2.65107 2.64135 1.92532 2.66580 2.53743 2.79763 2.72552 2.65179 2.67479 2.66701 2.06499 2.69313 2.65262 2.06600 2.06451 2.05707 1.86983 2.20958 2.20377 1.82723 2.15985 2.06266 2.06067 1.82655 2.31355 2.14309 1.92582 2.26459 2.09278 2.01243 2.17687 2.09389 2.05614 2.06884 2.15821 2.06639 2.09686 2.11994 2.09349 2.06785 2.12185 1.97534 2.13255 2.17530 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14159 -3.14159 -0.00001 0.00001 -3.14158 -0.00002 3.14159 -3.14113 0.00044 -0.00042 3.14116 0.00000 3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00001 -0.00001 -3.14159 -3.14159 0.00001 -0.00001 3.14158 0.00000 -3.14159 -3.14159 0.00000 -0.00009 -0.00001 0.00006 0.00012 0.00002 0.00018 0.00007 0.00024 0.00005 0.00005 0.00004 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00002 0.00003 0.00003 -0.00003 0.00000 -0.00004 0.00010 -0.00003 -0.00007 -0.00001 0.00007 -0.00005 0.00003 -0.00008 0.00006 -0.00002 0.00005 -0.00004 -0.00006 -0.00001 0.00007 -0.00002 -0.00003 0.00005 -0.00003 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00004 0.00004 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00012 0.00004 -0.00008 0.00001 0.00008 0.00003 0.00019 0.00002 -0.00010 -0.00004 0.00000 -0.00001 -0.00005 -0.00006 0.00001 -0.00001 -0.00001 -0.00005 0.00007 -0.00003 0.00004 0.00010 0.00005 -0.00017 0.00010 0.00003 -0.00012 -0.00012 -0.00007 0.00019 -0.00015 0.00043 -0.00028 -0.00023 -0.00012 0.00036 -0.00001 -0.00010 0.00011 -0.00027 -0.00023 0.00049 0.00003 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00039 -0.00039 0.00039 0.00039 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00021 -0.00009 0.00004 0.00025 0.00003 0.00033 0.00006 0.00056 0.00004 0.00018 0.00008 -0.00001 0.00011 0.00010 0.00005 0.00002 0.00006 0.00007 0.00016 -0.00022 0.00007 -0.00018 0.00025 -0.00016 -0.00009 -0.00019 0.00032 -0.00013 0.00022 -0.00038 0.00016 -0.00001 0.00020 -0.00019 -0.00008 -0.00001 0.00009 -0.00008 -0.00024 0.00032 -0.00004 0.00013 -0.00009 -0.00001 0.00006 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00006 -0.00005 0.00004 0.00005 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00010 0.00002 0.00008 0.00017 0.00004 0.00041 0.00009 0.00074 0.00006 0.00009 0.00004 -0.00002 0.00010 0.00005 -0.00001 0.00003 0.00005 0.00007 0.00011 -0.00015 0.00004 -0.00014 0.00036 -0.00011 -0.00025 -0.00009 0.00035 -0.00026 0.00010 -0.00046 0.00035 -0.00016 0.00062 -0.00046 -0.00031 -0.00014 0.00045 -0.00008 -0.00034 0.00043 -0.00030 -0.00010 0.00040 0.00002 0.00007 -0.00009 0.00001 0.00001 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00001 -0.00002 -0.00002 0.00003 0.00000 -0.00045 -0.00044 0.00043 0.00044 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 2.44099 2.44552 2.65115 2.64151 1.92536 2.66621 2.53752 2.79837 2.72558 2.65188 2.67483 2.66699 2.06508 2.69318 2.65261 2.06602 2.06456 2.05714 1.86994 2.20943 2.20381 1.82709 2.16021 2.06256 2.06042 1.82646 2.31390 2.14283 1.92592 2.26413 2.09313 2.01227 2.17749 2.09343 2.05583 2.06870 2.15866 2.06630 2.09652 2.12037 2.09319 2.06775 2.12225 1.97536 2.13261 2.17521 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 -0.00001 3.14159 0.00001 -3.14159 -3.14158 0.00001 0.00001 -3.14158 0.00000 3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000241 0.000048 0.001695 0.000306 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.616187e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 3 3 3 4 4 5 6 6 7 8 8 9 10 10 11 12 5 5 6 12 15 7 12 9 7 8 10 9 13 11 11 14 16 17 1.2918 1.2941 1.4029 1.3977 1.0188 1.4107 1.3428 1.4804 1.4423 1.4033 1.4154 1.4113 1.0927 1.4251 1.4037 1.0933 1.0925 1.0886 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-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 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 12 7 1 1 2 3 3 7 4 4 6 6 6 9 5 5 8 7 7 11 9 9 10 3 3 4 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 15 15 12 2 9 9 7 8 8 6 10 10 9 13 13 8 11 11 11 14 14 10 16 16 4 17 17 107.1335 126.5996 126.2669 104.6927 123.7506 118.1819 118.0676 104.6538 132.5564 122.7899 110.3414 129.7513 119.9073 115.3035 124.7253 119.9712 117.8082 118.5357 123.6561 118.3952 120.1413 121.4635 119.948 118.479 121.5729 113.1787 122.1859 124.6354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 15 15 6 6 15 15 12 12 7 7 1 1 2 2 3 3 8 8 3 3 7 7 4 4 6 6 6 6 13 13 5 5 8 8 7 7 14 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 6 6 6 6 12 12 12 12 7 7 12 12 9 9 9 9 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 7 8 7 8 4 17 4 17 6 10 3 17 8 11 8 11 4 10 4 10 9 13 9 13 11 14 11 14 5 11 5 11 10 16 10 16 9 16 9 -0.0004 -180.0005 -179.9999 0.0 0.0008 180.0001 180.0003 -0.0004 0.0006 180.0007 -0.0009 -180.0001 -179.9737 0.0255 -0.0239 -180.0247 -0.0001 179.9998 -180.0 -0.0001 179.9999 0.0002 -0.0003 -179.9999 180.0001 0.0 0.0002 -180.0 -180.0003 0.0005 -0.0006 180.0002 180.0004 0.0004 -0.0005 179.9995 0.0001 -179.9999 -179.9998 -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 0 0 158.0938 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0.00879 -0.01187 0.00176 0.04114 -0.00011 0.01828 -0.00755 -0.00011 0.12032 0.05312 -0.10483 0.06319 0.04066 -0.00001 0.00000 0.00000 0.01068 -0.00001 0.07837 -0.00002 0.00659 0.00001 -0.00006 -0.00005 0.00002 -0.15646 -0.24282 -0.52588 0.00139 -0.23901 0.00534 0.48536 -0.59536 0.20606 0.33551 -0.55911 0.01853 -0.22454 0.00019 0.59383 -2.35961 0.00076 0.34308 -1.35636 -0.00155 1.57020 0.10917 0.00266 1.15677 -0.34870 0.38140 0.00053 0.00168 0.54315 -0.51723 -0.35468 0.37892 0.88875 -0.00149 -0.29401 0.54005 0.00114 0.06231 -0.00216 0.56905 -0.51493 -0.76651 0.00042 0.63783 -0.76127 0.79128 -0.37373 0.00892 -0.64097 -0.00201 -2.02185 0.38744 -0.24908 -1.05494 -1.03581 -0.48667 0.08526 -0.11564 -0.07232 0.82074 0.14970 -0.44891 -0.16566 3.83250 -0.50879 -0.33386 -0.97766 0.48018 -0.66427 1.10695 -0.15195 0.00100 -0.15795 0.00742 -0.00951 0.00447 -0.01324 -0.00167 -0.00155 -0.01588 -0.08212 -0.04623 0.00008 -0.00393 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13267 0.85889 0.98539 0.91937 1.17519 1.10433 1.04215 0.33268 0.28790 0.36264 1.13266 0.85890 0.98412 0.91908 1.33825 0.93897 1.04756 0.42527 0.19761 0.36594 1.15910 0.83108 0.83520 0.70148 0.99022 1.01608 1.14546 0.08349 0.17292 0.45130 1.15973 0.83032 0.88761 0.73719 0.98670 1.07870 0.87834 0.06361 0.11181 0.28713 1.15952 0.83050 0.89775 0.58408 1.02663 0.96422 0.98185 0.16739 0.05635 0.30635 1.17422 0.81395 0.76223 0.26632 0.90139 0.89992 0.84562 -0.12875 -0.07165 0.20734 1.17428 0.81388 0.76904 0.35685 0.87946 0.94005 0.81825 -0.01842 0.06996 0.21590 1.17428 0.81407 0.74663 0.56220 0.90872 0.96304 0.77879 0.13670 0.19505 0.21351 1.17427 0.81398 0.76975 0.30253 0.80243 0.95837 0.86490 -0.08604 -0.25647 0.22203 1.17436 0.81406 0.75390 0.54801 0.91759 0.95454 0.75242 -0.03215 0.15087 0.22414 1.17433 0.81408 0.75266 0.54641 0.94634 0.92975 0.76115 0.14514 0.09788 0.22368 1.17436 0.81414 0.78290 0.42670 0.93263 0.85895 0.80618 0.11325 0.14181 0.19737 0.50957 0.19936 0.51448 0.22331 0.49154 0.18516 0.50940 0.20053 0.51448 0.21445 5.1528 2.8017 -0.0017 5.8653 -82.5250 -59.3920 -69.0445 14.6421 0.0052 0.0010 -12.2045 10.9285 1.2760 14.6421 0.0052 0.0010 83.8434 5.8614 0.0051 18.8369 33.4706 -0.0192 -7.7638 1.1487 -0.0051 0.0036 -2183.9430 -437.2648 -68.0177 140.7283 0.0884 48.6020 -0.0067 -0.0152 0.0000 -439.5433 -347.6068 -107.2862 0.0254 0.0002 -5.9044 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3;s4s6;s6;s5s8;s7;s9s10;s3s4;s8;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.280540 0.000000 6.120388 5.246024 0.000000 6.405946 6.339113 2.287813 0.000000 1.291769 1.294101 5.029800 5.660636 0.000000 4.757945 4.149904 1.402884 2.341946 3.734438 0.000000 4.996347 5.022553 2.252108 1.410681 4.268517 1.442283 0.000000 3.640620 2.749794 2.569057 3.675873 2.476486 1.403266 2.498293 0.000000 2.380485 2.381021 3.750533 4.181266 1.480442 2.377800 2.788288 1.411322 0.000000 4.177208 4.828568 3.597593 2.558736 3.789615 2.473739 1.415438 2.908354 2.449237 0.000000 2.773626 3.661216 4.170576 3.780217 2.497701 2.802132 2.421477 2.500451 1.425144 1.403705 0.000000 6.911981 6.389057 1.397740 1.342751 5.966505 2.253241 2.180337 3.640330 4.550849 3.571325 4.551557 0.000000 3.957063 2.398002 2.977605 4.557647 2.672612 2.215906 3.511816 1.092745 2.174119 4.000105 3.477847 4.262336 0.000000 4.847209 5.803136 4.430996 2.869853 4.679163 3.467322 2.180090 4.001573 3.451248 1.093278 2.183500 4.105384 5.093382 0.000000 6.607845 5.397011 1.018836 3.259131 5.421072 2.170362 3.246586 2.967235 4.311978 4.547441 4.964451 2.162525 3.005751 5.425862 0.000000 2.407846 3.961105 5.262690 4.719822 2.675034 3.893161 3.427957 3.464354 2.170114 2.183983 1.092489 5.593577 4.341219 2.546357 6.051427 0.000000 7.993045 7.379509 2.181642 2.156250 7.023227 3.291265 3.238418 4.646187 5.625148 4.598727 5.632218 1.088557 5.157466 5.024068 2.582200 6.664092 0.000000 2.6040409 0.5902730 0.4811972 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= 128 128 128 128 129 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 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 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= 3403 NPrTT= 18033 LenC2= 3176 LenP2D= 11602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.33D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -583.364636054796 -583.458703872284 -0.094067817488 -583.591289152636 -0.132585280352 -583.038221339794 0.553067812841 -583.578134035405 -0.539912695611 -583.633902921252 -0.055768885847 -583.637873181828 -0.003970260576 -583.638847927944 -0.000974746116 -583.638896393851 -0.000048465908 -583.638900909524 -0.000004515673 -583.638863066036 0.000037843488 -583.638861949885 0.000001116151 -583.638863228684 -0.000001278800 -583.638863240531 -0.000000011847 -583.638863264023 -0.000000023493 -583.638863266216 -0.000000002192 -583.638863266240 -0.000000000024 -583.638863266246 -0.000000000006 -583.638863266255 -0.000000000010 -583.638863266 19 5.820595460689e+02 -2.667874392404e+03 8.500255402163e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 2818572288 MDV= 2782244315 LenX= 2782244315 LenY= 2782226974 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02727399e+00 1.10228547e+00 -6.65561746e-04 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 6 6 1 1 1 1 1 -0.029177923 -0.043207762 0.000009620 -0.009744417 0.053220546 -0.000006819 0.001514513 0.035787813 0.000007510 0.021406053 -0.033377250 0.000016369 0.000503462 -0.000545152 -0.000000086 -0.025584275 0.017637106 -0.000027289 -0.010490991 -0.036378074 -0.000000678 0.005232624 0.013348168 0.000011808 0.024990831 0.005933634 -0.000008885 -0.005023126 -0.003058005 -0.000002901 0.009912304 -0.029005916 0.000011391 0.022435066 0.011482258 -0.000009697 -0.008309731 0.003683587 -0.000001803 0.002737324 -0.004673802 -0.000002405 0.000773341 0.006695614 -0.000000039 -0.006831017 0.002014167 0.000000448 0.005655961 0.000443070 0.000003457 0.053220546 0.016339243 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -583.652530182400 -583.653063883930 -0.000533701530 -583.653002465755 0.000061418175 -583.653078881912 -0.000076416157 -583.653078810842 0.000000071070 -583.653083781257 -0.000004970415 -583.653042191849 0.000041589408 -583.653042297366 -0.000000105517 -583.653042225037 0.000000072329 -583.653042303859 -0.000000078822 -583.653042326972 -0.000000023113 -583.653042327796 -0.000000000824 -583.653042327910 -0.000000000114 -583.653042327923 -0.000000000013 -583.653042327925 -0.000000000002 -583.653042328 15 5.811250065293e+02 -2.643064812101e+03 8.382936446855e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=37451954. IVT= 71104 IEndB= 71104 NGot= 2818572288 MDV= 2782244315 LenX= 2782244315 LenY= 2782226974 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= 8515 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.799885 -18.799122 -14.211042 -14.088255 -14.020522 -9.996535 -9.982763 -9.981196 -9.963332 -9.952032 -9.938132 -9.937619 -1.108532 -0.969323 -0.952837 -0.839539 -0.817775 -0.739357 -0.714199 -0.652849 -0.607179 -0.591235 -0.553377 -0.528371 -0.489836 -0.475379 -0.468489 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 1.13276 0.85882 0.99143 0.92978 1.17323 1.07248 1.03999 0.34558 0.29213 0.37167 1.13276 0.85884 0.99029 0.92995 1.33600 0.90551 1.04605 0.43681 0.20411 0.37611 1.15916 0.83110 0.83187 0.72670 0.97398 1.00358 1.14099 0.10365 0.18433 0.45862 1.15986 0.83021 0.89378 0.77339 0.96856 1.05605 0.87115 0.08230 0.12224 0.29550 1.15967 0.83046 0.89444 0.64955 1.00316 0.94362 0.96084 0.17112 0.05450 0.31436 1.17431 0.81401 0.75979 0.31366 0.88516 0.88097 0.83562 -0.13690 -0.09027 0.21347 1.17437 0.81394 0.76645 0.40870 0.86359 0.91977 0.80712 -0.02061 0.05443 0.22436 1.17430 0.81409 0.74677 0.57558 0.90382 0.95755 0.77621 0.12973 0.18424 0.21830 1.17440 0.81402 0.76812 0.36260 0.77312 0.94548 0.85170 -0.09269 -0.25503 0.23018 1.17437 0.81409 0.75333 0.55667 0.91294 0.94912 0.75409 -0.01771 0.14004 0.22607 1.17437 0.81410 0.75344 0.55612 0.94441 0.91581 0.75756 0.13706 0.09331 0.22633 1.17444 0.81418 0.78390 0.43430 0.92116 0.84241 0.79585 0.11084 0.12899 0.20788 0.50366 0.20271 0.51019 0.22829 0.48710 0.18787 0.50622 0.20628 0.51038 0.22039 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 C C H H H H H -0.207860 -0.216415 -0.413971 -0.053037 0.018294 0.350172 -0.012123 -0.480578 0.428103 -0.263016 -0.372511 -0.213945 0.293628 0.261519 0.325020 0.287493 0.269223 0.00000 2.01681820e+00 1.08351316e+00 -2.74631002e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1262 2.7540 -0.0007 5.8192 -82.2259 -59.1940 -69.7895 14.7009 0.0022 0.0002 -11.8228 11.2091 0.6136 14.7009 0.0022 0.0002 86.1086 6.7609 0.0082 19.2048 34.3542 -0.0022 -8.0877 1.0808 0.0020 0.0021 -2234.5514 -456.8062 -69.4407 148.4199 -0.0144 50.7545 0.0008 -0.0436 0.0009 -450.4553 -360.1722 -112.1295 0.0080 -0.0141 -6.0334 0 -583.6530423 3.195E-9 9.004E-5 -8.7899491,8.3337243,0.4562248,10.9297471,0.0016234,0.0001828 C01 [X(C7H5N3O2)] 2.0168182 1.0835132 -0.0002746 @ 0.000100432 0.000045270 -0.000039866 0.000076952 0.000014989 -0.000039986 -0.000006559 0.000032815 0.000001904 0.000171565 -0.000139144 0.000002040 -0.000410578 0.000018688 0.000112974 -0.000012578 0.000071267 0.000001387 -0.000193573 0.000061626 -0.000001357 -0.000031273 -0.000012255 -0.000005640 0.000301068 -0.000009403 -0.000026226 -0.000043361 -0.000070471 0.000001138 -0.000010512 -0.000034109 -0.000005194 0.000079413 -0.000006521 -0.000002017 -0.000051897 0.000026696 0.000000185 0.000035226 0.000001387 0.000000424 -0.000009372 0.000016986 0.000000237 -0.000025385 -0.000008133 0.000000250 0.000030432 -0.000009686 -0.000000254 158.0938 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3;s4s6;s6;s5s8;s7;s9s10;s3s4;s8;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000007195 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5N3O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.0938 0 1 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3;s4s6;s6;s5s8;s7;s9s10;s3s4;s8;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2218.inp" -scrdir="/scratch/" chk=000007195-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 000007195 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 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 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 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 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| 0.000401 0.000089 0.001972 0.000518 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.350330e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 639.9931054191 130 308 130 42 42 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 0 158.0938 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3;s4s6;s6;s5s8;s7;s9s10;s3s4;s8;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 2.280540 0.000000 6.120389 5.246025 0.000000 6.405946 6.339113 2.287813 0.000000 1.291769 1.294102 5.029800 5.660635 0.000000 4.757945 4.149904 1.402884 2.341945 3.734438 0.000000 4.996347 5.022553 2.252108 1.410681 4.268516 1.442283 0.000000 3.640619 2.749794 2.569057 3.675873 2.476486 1.403266 2.498293 0.000000 2.380485 2.381021 3.750533 4.181266 1.480441 2.377800 2.788287 1.411321 0.000000 4.177208 4.828569 3.597593 2.558736 3.789614 2.473739 1.415437 2.908354 2.449237 0.000000 2.773626 3.661216 4.170576 3.780217 2.497701 2.802132 2.421477 2.500451 1.425144 1.403705 0.000000 6.911981 6.389058 1.397740 1.342752 5.966505 2.253242 2.180338 3.640330 4.550849 3.571325 4.551557 0.000000 3.957063 2.398002 2.977605 4.557646 2.672612 2.215906 3.511816 1.092745 2.174119 4.000105 3.477847 4.262336 0.000000 4.847210 5.803137 4.430997 2.869853 4.679163 3.467322 2.180090 4.001574 3.451249 1.093278 2.183500 4.105384 5.093383 0.000000 6.607845 5.397011 1.018835 3.259130 5.421071 2.170362 3.246586 2.967236 4.311977 4.547441 4.964451 2.162524 3.005751 5.425861 0.000000 2.407846 3.961106 5.262689 4.719821 2.675033 3.893160 3.427956 3.464353 2.170114 2.183983 1.092488 5.593577 4.341219 2.546357 6.051426 0.000000 7.993045 7.379509 2.181642 2.156250 7.023226 3.291264 3.238418 4.646187 5.625148 4.598726 5.632217 1.088556 5.157465 5.024068 2.582199 6.664091 0.000000 C7H5N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.0938 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.2,11.1,12.1/rA:17O1O1NN2NC3C3C3C3C3C3C3HHHHH/rB:;;;s1s2;s3;s4s6;s6;s5s8;s7;s9s10;s3s4;s8;s10;s3;s11;s12;/rC:;;;;;;;;;;;;;;;;; 2.6040406 0.5902730 0.4811972 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3403 NPrTT= 18033 LenC2= 3176 LenP2D= 11602. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 130 RedAO= T EigKep= 4.33D-04 NBF= 130 NBsUse= 130 1.00D-06 EigRej= -1.00D+00 NBFU= 130 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= 128 128 128 128 128 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -583.366452624795 -583.460875067478 -0.094422442683 -583.596873350845 -0.135998283367 -582.873408798091 0.723464552754 -583.567031216354 -0.693622418263 -583.645235731263 -0.078204514909 -583.651906368658 -0.006670637395 -583.653015030203 -0.001108661545 -583.653082996118 -0.000067965915 -583.653090644971 -0.000007648853 -583.653052531960 0.000038113012 -583.653050323173 0.000002208787 -583.653052722269 -0.000002399096 -583.653052765997 -0.000000043729 -583.653052784344 -0.000000018347 -583.653052788970 -0.000000004626 -583.653052789018 -0.000000000048 -583.653052789050 -0.000000000032 -583.653052789057 -0.000000000007 -583.653052789 19 5.811249512246e+02 -2.643064687484e+03 8.382935780509e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=37451906. IVT= 71056 IEndB= 71056 NGot= 939524096 MDV= 903196171 LenX= 903196171 LenY= 903178830 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= 8515 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= 939523792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=37386108. 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= 8515 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= 6.84D-15 1.85D-09 XBig12= 6.19D+02 1.68D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 6.84D-15 1.85D-09 XBig12= 4.17D+02 5.49D+00. 51 vectors produced by pass 2 Test12= 6.84D-15 1.85D-09 XBig12= 1.19D+00 1.62D-01. 51 vectors produced by pass 3 Test12= 6.84D-15 1.85D-09 XBig12= 1.44D-03 5.60D-03. 48 vectors produced by pass 4 Test12= 6.84D-15 1.85D-09 XBig12= 3.08D-07 9.96D-05. 15 vectors produced by pass 5 Test12= 6.84D-15 1.85D-09 XBig12= 3.59D-11 7.57D-07. 2 vectors produced by pass 6 Test12= 6.84D-15 1.85D-09 XBig12= 6.65D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 269 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 171.945 5.846 110.821 -0.005 0.001 39.719 378.973 22.466 307.702 -0.010 0.004 58.181 (Enter /mnt/data/applications/G09/g09/l716.exe) PT508.100S 2017-04-14T22:59:51.000+02:00 -18.79989 -18.79912 -14.21104 -14.08826 -14.02052 -9.99654 -9.98276 -9.98120 -9.96333 -9.95203 -9.93813 -9.93762 -1.10853 -0.96933 -0.95284 -0.83954 -0.81778 -0.73936 -0.71420 -0.65285 -0.60718 -0.59124 -0.55338 -0.52837 -0.48984 -0.47538 -0.46849 -0.45013 -0.43385 -0.42731 -0.42552 -0.41368 -0.38153 -0.35058 -0.33750 -0.30564 -0.26823 -0.25759 -0.24714 -0.24680 -0.23780 -0.23767 -0.13866 -0.07748 -0.04354 -0.01966 0.02386 0.05210 0.07909 0.08560 0.10672 0.11691 0.12587 0.14117 0.14589 0.16100 0.17210 0.18555 0.20440 0.22163 0.23721 0.25161 0.26417 0.27042 0.28621 0.29299 0.30408 0.31131 0.32571 0.33432 0.34411 0.35542 0.37800 0.37899 0.38781 0.38818 0.40173 0.41297 0.44405 0.44849 0.46843 0.48045 0.49925 0.52726 0.54720 0.55527 0.55800 0.58618 0.60027 0.60237 0.61830 0.65601 0.67652 0.67657 0.68024 0.73407 0.74044 0.78733 0.81641 0.83429 0.83618 0.87538 0.88657 0.91447 0.95717 1.00849 1.02308 1.07101 1.11371 1.13230 1.19225 1.26939 1.33752 1.39554 1.42703 1.45636 1.55200 1.75155 22.24337 22.44142 22.52278 22.54747 22.60385 22.66947 22.74046 31.34016 31.44789 31.52323 41.44883 41.55746 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 C C H H H H H -0.207858 -0.216411 -0.413999 -0.053047 0.018293 0.350174 -0.012101 -0.480562 0.428106 -0.263017 -0.372536 -0.213935 0.293622 0.261524 0.325021 0.287506 0.269220 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N N N C C C C C C C -0.207858 -0.216411 -0.088977 -0.053047 0.018293 0.350174 -0.012101 -0.186940 0.428106 -0.001493 -0.085029 0.055285 0.00000 -2.03541635e+00 -1.04821532e+00 -2.75155955e-04 1.71945055e+02 5.84596574e+00 1.10820761e+02 -5.00148412e-03 8.45135597e-04 3.97193890e+01 -6.0067 -0.0003 0.0003 0.0006 5.3707 8.5816 63.7179 109.8635 200.2288 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 63.7136 109.8633 200.2287 243.7060 299.3420 341.3957 394.6989 422.2471 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