Gaussian 09 GINC-KIMIK2124 CBGUSER 000078467 EM64L-G09RevD.01 13-Jun-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 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25363.inp" -scrdir="/scratch/" chk=000078467.chk nprocshared=8 mem=31GB #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 000078467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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 1 1 2 2 3 4 5 5 5 6 6 7 8 9 9 10 7 15 8 16 11 12 6 7 11 8 12 9 10 10 13 14 1.364 0.9704 1.364 0.9726 1.1551 1.1551 1.3949 1.395 1.4357 1.3949 1.4357 1.3948 1.3949 1.3949 1.0866 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 7 5 5 8 1 1 5 2 2 6 7 7 10 8 8 9 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 7 11 11 8 12 12 5 9 9 6 10 10 10 13 13 9 14 14 111.0466 109.1721 119.9978 120.8488 119.1535 119.9953 120.8631 119.1415 121.3999 118.5916 120.0084 121.3826 118.6161 120.0013 119.9938 120.4011 119.6051 120.0034 120.8456 119.151 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 3 4 3 4 11 12 11 12 5 6 5 6 4 3 4 3 -1 -1 -2 -2 180.0046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.9906 179.9969 179.996 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 15 15 16 16 7 7 11 11 6 6 11 11 5 5 12 12 1 1 5 5 2 2 6 6 7 7 13 13 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 5 9 6 10 8 12 8 12 1 9 1 9 2 10 2 10 10 13 10 13 9 14 9 14 8 14 8 14 0.0042 179.965 179.9947 0.005 0.0047 179.9623 -179.9766 -0.0191 179.9555 -0.0047 -0.0628 179.977 -179.9943 -0.0047 0.0474 -179.963 -179.9566 0.0318 0.0047 179.9931 179.9946 -0.0079 0.0047 -179.9977 -0.0047 179.9977 -179.9932 0.0092 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 78 100 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 3061 LenP2D= 11235. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.16D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01616 0.01616 0.01619 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02158 0.02159 0.02168 0.02168 0.06897 0.15066 0.15989 0.16031 0.18426 0.21800 0.22931 0.24623 0.24992 0.25007 0.25290 0.25726 0.35168 0.35217 0.39193 0.40186 0.41828 0.42583 0.45630 0.46387 0.46472 0.47306 0.52240 0.52419 0.53088 0.55339 1.12839 1.31040 RFO step: Lambda=-1.33839227D-06. 1 2 3 0.00102899 0.00000151 0.00000000 0.00000148 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.62799 1.87747 2.63349 1.86942 2.26344 2.25951 2.71012 2.69336 2.70947 2.68257 2.70936 2.67285 2.68145 2.65207 2.06506 2.07210 1.95737 1.95258 2.09743 2.12795 2.05780 2.07899 2.10566 2.09853 2.15175 2.04226 2.08918 2.03708 2.15143 2.09468 2.09845 2.06893 2.11580 2.10764 2.09232 2.08323 3.20538 3.13332 3.14123 3.14152 0.00002 -3.14159 -3.14155 0.00006 0.00000 3.14158 -3.14158 0.00000 3.14158 0.00001 -0.00002 3.14159 -3.14158 -0.00001 0.00002 -3.14158 -3.14159 0.00002 -0.00001 -3.14159 3.14158 -0.00002 0.00000 3.14158 0.00000 -3.14158 3.14158 0.00000 0.00017 -0.00009 0.00027 -0.00008 -0.00061 -0.00055 0.00000 0.00016 0.00001 -0.00020 0.00003 -0.00011 -0.00002 0.00007 0.00001 -0.00004 -0.00011 -0.00007 -0.00005 0.00010 -0.00005 -0.00007 -0.00007 0.00014 0.00006 -0.00016 0.00010 -0.00009 -0.00007 0.00016 -0.00010 -0.00004 0.00015 -0.00003 0.00000 0.00003 0.00000 0.00005 0.00003 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 0.00000 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 0.00005 -0.00004 0.00003 -0.00005 -0.00016 -0.00015 -0.00009 -0.00004 0.00001 -0.00011 0.00000 -0.00008 -0.00006 0.00003 -0.00003 -0.00005 0.00036 0.00016 0.00002 -0.00005 0.00003 0.00005 0.00000 -0.00004 -0.00001 0.00005 -0.00004 0.00022 -0.00018 -0.00004 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00049 -0.00006 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00033 -0.00012 0.00056 -0.00012 -0.00039 -0.00035 0.00005 0.00037 -0.00002 -0.00038 0.00002 -0.00019 -0.00007 0.00012 0.00005 -0.00010 -0.00092 -0.00053 -0.00023 0.00051 -0.00028 -0.00038 -0.00030 0.00068 0.00021 -0.00074 0.00053 -0.00052 -0.00016 0.00068 -0.00043 -0.00047 0.00090 -0.00016 -0.00004 0.00020 0.00012 0.00346 0.00197 0.00045 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00006 -0.00001 0.00001 0.00000 0.00004 0.00004 0.00002 0.00003 -0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00039 -0.00016 0.00059 -0.00016 -0.00055 -0.00050 -0.00004 0.00033 -0.00001 -0.00049 0.00002 -0.00027 -0.00013 0.00015 0.00002 -0.00015 -0.00056 -0.00037 -0.00020 0.00046 -0.00025 -0.00034 -0.00030 0.00064 0.00020 -0.00069 0.00048 -0.00030 -0.00034 0.00064 -0.00043 -0.00047 0.00090 -0.00015 -0.00005 0.00020 0.00061 0.00340 0.00195 0.00045 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00003 0.00003 0.00002 0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 2.62838 1.87731 2.63408 1.86925 2.26289 2.25901 2.71008 2.69369 2.70946 2.68208 2.70938 2.67258 2.68132 2.65223 2.06507 2.07195 1.95681 1.95221 2.09723 2.12841 2.05754 2.07865 2.10536 2.09917 2.15195 2.04157 2.08966 2.03677 2.15110 2.09532 2.09802 2.06846 2.11670 2.10749 2.09227 2.08343 3.20600 3.13672 3.14318 3.14196 0.00001 3.14159 -3.14156 0.00004 -0.00002 -3.14159 3.14155 -0.00001 3.14159 0.00001 0.00001 -3.14157 -3.14157 0.00002 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000614 0.000124 0.005236 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.057686e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 5 5 5 6 6 7 8 9 9 10 7 15 8 16 11 12 6 7 11 8 12 9 10 10 13 14 1.3907 0.9935 1.3936 0.9893 1.1978 1.1957 1.4341 1.4253 1.4338 1.4196 1.4337 1.4144 1.419 1.4034 1.0928 1.0965 -DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 7 8 6 6 7 5 5 8 1 1 5 2 2 6 7 7 10 8 8 9 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 15 16 7 11 11 8 12 12 5 9 9 6 10 10 10 13 13 9 14 14 112.149 111.8748 120.1741 121.9228 117.9031 119.1174 120.6456 120.237 123.286 117.013 119.701 116.7158 123.2679 120.0162 120.2324 118.541 121.2265 120.7587 119.8808 119.3604 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 3 4 3 11 12 11 5 6 5 4 3 4 -1 -1 -2 183.6548 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 179.526 179.9793 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 15 15 16 16 7 7 11 11 6 6 11 11 5 5 12 12 1 1 5 5 2 2 6 6 7 7 13 1 1 2 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 7 7 8 8 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 5 9 6 10 8 12 8 12 1 9 1 9 2 10 2 10 10 13 10 13 9 14 9 14 8 14 8 0.0013 180.0004 -179.9976 0.0033 0.0 -180.0008 180.0008 0.0 179.9995 0.0004 -0.0013 -180.0004 -179.9994 -0.0003 0.0014 180.0005 -179.9997 0.0012 -0.0005 180.0003 179.9993 -0.0014 0.0002 179.9995 0.0002 180.0009 -180.0007 -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 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 5.516901 0.000000 3.542272 5.907630 0.000000 5.907993 3.541665 4.052401 0.000000 2.406041 3.671998 2.590838 3.516466 0.000000 3.672137 2.405840 3.516348 2.590831 1.394900 0.000000 1.363985 4.153456 3.489897 4.846087 1.394963 2.416065 0.000000 4.153411 1.364024 4.845958 3.489774 2.416006 1.394929 2.789701 0.000000 2.372090 3.650331 4.826754 5.380619 2.416101 2.789939 1.394792 2.416102 0.000000 3.649918 2.372540 5.380460 4.826745 2.789771 2.416101 2.415870 1.394926 1.394900 0.000000 2.806437 4.867510 1.155150 3.599245 1.435689 2.461860 2.440980 3.735909 3.722168 4.225355 0.000000 4.867922 2.805831 3.599360 1.155095 2.462076 1.435736 3.736118 2.440843 4.225567 3.722159 2.867601 0.000000 2.610465 4.520675 5.640954 6.467174 3.403515 3.876565 2.158756 3.398158 1.086645 2.150389 4.597775 5.312150 0.000000 4.515695 2.618805 6.467015 5.646194 3.876458 3.406579 3.394949 2.163665 2.145620 1.086772 5.311957 4.602321 2.461108 0.000000 0.970368 5.955306 2.795661 5.759856 2.455857 3.841943 1.937197 4.605487 3.194147 4.351023 2.315575 4.827821 3.561894 5.300540 0.000000 5.887204 0.972566 6.716178 4.510248 4.333759 3.202689 4.552565 1.917753 3.761366 2.371320 5.631242 3.766554 4.452920 2.186297 6.447472 0.000000 1.2191326 1.0098235 0.5523253 -10.01254 -9.98443 -9.98245 -9.97499 -9.95693 -9.95506 -9.95102 -1.03153 -1.02860 -0.88771 -0.86708 -0.84180 -0.76116 -0.73550 -0.65926 -0.62360 -0.58158 -0.56203 -0.51432 -0.48956 -0.47752 -0.43497 -0.43335 -0.40075 -0.39190 -0.36242 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3.576343 0.000000 3.772980 2.394980 3.626042 2.629389 1.434132 0.000000 1.390673 4.233927 3.502043 4.936743 1.425263 2.478482 0.000000 4.230429 1.393582 4.958769 3.565436 2.460314 1.419555 2.841280 0.000000 2.391926 3.746903 4.867175 5.476315 2.455523 2.846926 1.414412 2.453556 0.000000 3.686063 2.474875 5.454281 4.919643 2.827340 2.458432 2.443170 1.418965 1.403417 0.000000 2.861384 4.902333 1.197760 3.677203 1.433792 2.507405 2.449446 3.788048 3.748594 4.260356 0.000000 4.968878 2.768064 3.744483 1.195680 2.491682 1.433732 3.792277 2.473974 4.280649 3.770689 2.923143 0.000000 2.583271 4.649326 5.649033 6.568979 3.437311 3.939603 2.161414 3.450417 1.092781 2.180341 4.609509 5.373334 0.000000 4.554507 2.738110 6.550070 5.742765 3.923833 3.451030 3.432475 2.183137 2.163542 1.096507 5.356693 4.654110 2.507649 0.000000 0.993516 6.095390 2.813300 5.932802 2.561854 3.984169 1.990694 4.727481 3.248163 4.428438 2.404146 4.973032 3.563426 5.379689 0.000000 6.078693 0.989254 6.870675 4.502219 4.442821 3.246601 4.717807 1.986951 3.948037 2.554675 5.728480 3.754579 4.684310 2.395274 6.666644 0.000000 1.2000846 0.9615028 0.5338136 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 17284 LenC2= 3053 LenP2D= 11146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.41D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -566.266919999644 -566.212191092071 0.054728907573 -566.374522270882 -0.162331178811 -566.392658240429 -0.018135969546 -566.422926841363 -0.030268600934 -566.425073230044 -0.002146388681 -566.425268293486 -0.000195063442 -566.425280771803 -0.000012478317 -566.425282751538 -0.000001979735 -566.425163805500 0.000118946037 -566.425163535629 0.000000269871 -566.425164001499 -0.000000465870 -566.425164026407 -0.000000024908 -566.425164059580 -0.000000033173 -566.425164060669 -0.000000001089 -566.425164060759 -0.000000000090 -566.425164060813 -0.000000000054 -566.425164060809 0.000000000004 -566.425164061 18 5.646002261724e+02 -2.539339408562e+03 7.997327116912e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 4160749568 MDV= 4126595147 LenX= 4126595147 LenY= 4126578322 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.34414718e-02 2.84442637e+00 -4.98194730e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 -0.014179669 0.020747967 0.000032069 0.018984204 -0.021435149 -0.000002419 -0.049235034 -0.079156651 0.000011118 0.045960588 -0.076938298 0.000030106 -0.011794272 -0.018462194 0.000028868 0.028720898 -0.019998399 0.000050621 -0.004355514 0.004277227 -0.000059875 -0.001550846 0.011872101 -0.000027572 0.003243495 0.015662477 0.000004481 -0.016177592 0.008098140 0.000017422 0.048483431 0.078101022 -0.000029117 -0.044836636 0.075009092 -0.000053006 -0.005086853 0.001781464 0.000001262 0.003670680 0.005545254 0.000000286 -0.012112046 -0.017344557 -0.000007506 0.010265166 0.012240505 0.000003261 0.079156651 0.027952640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -566.439868673679 -566.439970560927 -0.000101887248 -566.439941166635 0.000029394292 -566.439976262542 -0.000035095907 -566.439977024581 -0.000000762039 -566.439977387804 -0.000000363222 -566.439977425676 -0.000000037873 -566.439977429674 -0.000000003997 -566.439977430248 -0.000000000574 -566.439977430296 -0.000000000049 -566.439977430306 -0.000000000010 -566.439977430 11 5.637132351791e+02 -2.518147700089e+03 7.897645462115e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227702. IVT= 69526 IEndB= 69526 NGot= 4160749568 MDV= 4126595147 LenX= 4126595147 LenY= 4126578322 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= 8256 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 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 -18.833238 -18.831403 -14.048402 -14.030776 -10.019437 -10.019052 -9.990425 -9.987789 -9.979711 -9.963648 -9.961806 -9.956508 -1.015974 -1.013892 -0.869720 -0.851776 -0.829161 -0.755292 -0.731820 -0.655309 -0.620198 -0.575175 -0.554929 -0.511864 -0.481903 -0.473167 -0.431884 -0.425110 -0.396835 -0.384064 -0.354215 -0.351513 -0.346520 -0.332420 -0.331318 -0.328701 -0.312788 -0.309146 -0.299899 -0.265614 -0.225147 -0.122959 -0.078369 -0.053593 -0.032263 -0.003350 0.003435 0.015935 0.019709 0.048580 0.091096 0.112782 0.117233 0.129829 0.135619 0.154911 0.184909 0.206041 0.216163 0.221931 0.245206 0.258745 0.264074 0.282733 0.300058 0.306338 0.322384 0.335969 0.336147 0.349419 0.351242 0.353723 0.360606 0.370630 0.382918 0.401815 0.411875 0.422201 0.422791 0.450801 0.454067 0.481188 0.514544 0.529249 0.537386 0.564618 0.577502 0.616317 0.627511 0.638137 0.646972 0.675253 0.701003 0.704621 0.747370 0.762658 0.771277 0.816505 0.840260 0.844727 0.892274 0.918986 0.926337 0.982724 1.008841 1.036487 1.076058 1.094605 1.117425 1.128465 1.133955 1.303273 1.350312 1.402765 1.642964 1.732365 22.198010 22.507633 22.521255 22.567506 22.605316 22.625392 22.661095 22.735107 31.454253 31.491468 41.464721 41.496908 29.116454 29.116497 22.047898 22.047929 15.955697 15.956063 15.953879 15.954013 15.947245 15.947529 15.954746 15.954541 2.569905 2.575376 2.162996 2.152529 1.782889 1.667581 1.891562 1.635467 1.737795 1.584761 1.812658 1.614380 1.668958 1.611501 1.482750 1.134245 1.590887 1.589066 1.446193 2.320312 2.174876 1.656039 1.498457 1.852462 1.992841 1.545272 1.802412 1.426168 1.923791 1.584798 1.837233 1.886994 1.855422 1.825934 1.595638 1.927740 1.560146 2.037611 1.660385 2.236252 2.022207 1.628821 1.824793 2.360112 1.506729 1.371262 1.633263 1.234013 1.147700 1.722887 1.293513 1.303377 1.468008 1.571935 2.066102 2.349998 1.434870 1.355246 1.867081 1.999309 2.153640 2.000262 1.772505 1.543319 1.870324 1.945624 1.504055 1.674267 1.956058 2.078051 2.779019 2.093902 1.756069 2.107814 2.496990 2.567939 2.058374 2.093772 2.520295 2.124573 2.214810 2.517938 2.320503 2.690088 2.070103 3.814913 3.433686 4.081831 2.908966 2.998440 2.964750 2.489604 2.887942 3.257929 3.173256 2.985677 2.927297 2.886600 2.788951 3.873302 3.040804 3.874011 5.015371 5.098574 57.413973 57.411228 57.409194 57.404612 57.414565 57.396829 57.393054 57.381168 80.060197 80.056847 105.847857 105.843807 5.637132351791D+02 PT478.500S 2017-06-13T10:17:36.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C H H H H -0.382638 -0.382445 0.044682 0.026477 0.205054 0.173190 0.104086 0.193745 -0.335733 -0.401013 -0.301753 -0.210640 0.272187 0.240232 0.384479 0.370089 0.00000 -10.01905 -9.99043 -9.98779 -9.97971 -9.96365 -9.96181 -9.95651 -1.01597 -1.01389 -0.86972 -0.85178 -0.82916 -0.75529 -0.73182 -0.65531 -0.62020 -0.57518 -0.55493 -0.51186 -0.48190 -0.47317 -0.43188 -0.42511 -0.39683 -0.38406 -0.35422 -0.35151 -0.34652 -0.33242 -0.33132 -0.32870 -0.31279 -0.30915 -0.29990 -0.26561 -0.22515 -0.12296 -0.07837 -0.05359 -0.03226 -0.00335 0.00344 0.01593 0.01971 0.04858 0.09110 0.11278 0.11723 0.12983 0.13562 0.15491 0.18491 0.20604 0.21616 0.22193 0.24521 0.25875 0.26407 0.28273 0.30006 0.30634 0.32238 0.33597 0.33615 0.34942 0.35124 0.35372 0.36061 0.37063 0.38292 0.40182 0.41187 0.42220 0.42279 0.45080 0.45407 0.48119 0.51454 0.52925 0.53739 0.56462 0.57750 0.61632 0.62751 0.63814 0.64697 0.67525 0.70100 0.70462 0.74737 0.76266 0.77128 0.81650 0.84026 0.84473 0.89227 0.91899 0.92634 0.98272 1.00884 1.03649 1.07606 1.09460 1.11743 1.12847 1.13396 1.30327 1.35031 1.40276 1.64296 1.73236 22.19801 22.50763 22.52126 22.56751 22.60532 22.62539 22.66110 22.73511 31.45425 31.49147 41.46472 41.49691 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 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 -18.83324 -18.83140 -14.04840 -14.03078 -10.01944 -10.01905 -9.99043 -9.98779 -9.97971 -9.96365 -9.96181 -9.95651 -1.01597 -1.01389 -0.86972 -0.85178 -0.82916 -0.75529 -0.73182 -0.65531 -0.62020 -0.57518 -0.55493 -0.51186 -0.48190 -0.47317 -0.43188 -0.42511 -0.39683 -0.38406 -0.35422 -0.35151 -0.34652 -0.33242 -0.33132 -0.32870 -0.31279 -0.30915 -0.29990 -0.26561 -0.22515 -0.12296 -0.07837 -0.05359 -0.03226 -0.00335 0.00344 0.01593 0.01971 0.04858 0.09110 0.11278 0.11723 0.12983 0.13562 0.15491 0.18491 0.20604 0.21616 0.22193 0.24521 0.25875 0.26407 0.28273 0.30006 0.30634 0.32238 0.33597 0.33615 0.34942 0.35124 0.35372 0.36061 0.37063 0.38292 0.40182 0.41187 0.42220 0.42279 0.45080 0.45407 0.48119 0.51454 0.52925 0.53739 0.56462 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-0.10371 0.36769 -0.14869 0.60598 -0.00150 -0.00022 0.68686 -0.30573 -1.14612 1.26070 -0.02398 -0.07586 0.54389 -0.35493 -0.02547 -0.52698 -0.19688 -0.58961 -0.35759 -0.30103 -0.58179 -0.07538 0.08010 0.09604 -0.19443 0.25697 0.25703 -0.01344 0.04209 -0.02983 -0.03845 -0.06344 -0.03747 -0.02298 -0.02293 0.00590 0.00899 -0.00527 -0.00049 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 1.13229 0.85945 0.94920 0.89642 1.00899 1.14231 1.30779 0.25015 0.33513 0.51228 1.13230 0.85943 0.95020 0.89519 1.01284 1.13159 1.31311 0.26190 0.32343 0.51427 1.16048 0.82955 0.95645 0.78208 0.88152 0.97457 0.83249 0.19494 0.15598 0.22410 1.16048 0.82956 0.95719 0.77883 0.87238 0.99980 0.81664 0.19496 0.16940 0.22023 1.17423 0.81396 0.74628 0.42156 0.90518 0.87307 0.86897 -0.23765 -0.05609 0.24153 1.17424 0.81395 0.74954 0.42702 0.90173 0.88679 0.85368 -0.16023 -0.07011 0.22074 1.17442 0.81392 0.77027 0.34662 0.77199 0.95192 0.81333 0.02452 0.07538 0.19244 1.17441 0.81390 0.77086 0.34879 0.76841 0.95208 0.81821 0.01326 0.01780 0.19210 1.17435 0.81412 0.75477 0.53199 0.92193 0.93151 0.77002 0.05712 0.12683 0.22930 1.17434 0.81415 0.74926 0.53007 0.92139 0.91970 0.78836 0.09956 0.09021 0.25938 1.17455 0.81364 0.78153 0.34143 0.84102 0.90378 0.79785 0.24121 0.17464 0.21114 1.17454 0.81366 0.78154 0.30566 0.83832 0.90618 0.79829 0.21276 0.16194 0.20374 0.50827 0.22162 0.51083 0.25069 0.47354 0.13808 0.48046 0.14783 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C H H H H -0.394015 -0.394269 0.007832 0.000534 0.248971 0.202659 0.065200 0.130185 -0.311938 -0.346412 -0.280793 -0.196623 0.270107 0.238473 0.388378 0.371712 0.00000 5.89708776e-02 2.90136767e+00 2.97235180e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1499 7.3745 0.0008 7.3761 -69.3465 -72.3037 -69.2516 11.8424 -0.0007 -0.0007 0.9541 -2.0031 1.0490 11.8424 -0.0007 -0.0007 0.3051 75.6026 0.0093 24.3101 41.5213 0.0085 0.0662 -7.2005 0.0114 0.0070 -1233.7914 -1172.6482 -69.4672 129.5730 -0.0340 40.2361 -0.0424 -0.0365 -0.0360 -450.8836 -232.1307 -212.1504 -0.0147 -0.0234 -1.0496 0 -566.4399774 7.531E-9 2.201E-4 0.7093419,-1.489239,0.7798971,8.8045594,-0.000498,-0.0005042 C01 [X(C8H4N2O2)] 0.0589709 2.9013677 0.0002972 @ -0.000249872 0.000070356 0.000000848 0.000338551 0.000022896 0.000000647 0.000355854 0.000500562 0.000014392 -0.000257991 0.000485311 -0.000002903 0.000124057 -0.000221637 0.000012689 0.000308544 0.000218549 -0.000000576 0.000247865 0.000047999 -0.000000995 -0.000604755 -0.000085785 -0.000002263 -0.000145176 0.000075004 0.000000594 0.000165741 0.000003248 0.000001048 -0.000402403 -0.000479044 -0.000027514 0.000195515 -0.000552521 0.000005529 -0.000086331 -0.000041549 -0.000000471 -0.000011293 -0.000039935 -0.000000398 0.000089088 0.000051783 -0.000000309 -0.000067392 -0.000055238 -0.000000317 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000078467 EM64L-G09RevD.01 13-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C8H4N2O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 156.09779999999995 0 1 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25643.inp" -scrdir="/scratch/" chk=000078467-Freq.chk nprocshared=8 mem=31GB #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 000078467 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 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 (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| 0.000607 0.000219 0.002067 0.000646 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.177400e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 598.2299327153 128 304 128 41 41 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 5.623658 0.000000 3.558619 6.008306 0.000000 6.041924 3.529843 4.221583 0.000000 2.478093 3.710470 2.630224 3.576343 0.000000 3.772980 2.394980 3.626043 2.629389 1.434132 0.000000 1.390674 4.233926 3.502044 4.936743 1.425263 2.478482 0.000000 4.230430 1.393582 4.958770 3.565436 2.460315 1.419556 2.841280 0.000000 2.391927 3.746903 4.867175 5.476315 2.455523 2.846926 1.414411 2.453556 0.000000 3.686063 2.474875 5.454281 4.919643 2.827340 2.458431 2.443169 1.418965 1.403416 0.000000 2.861384 4.902333 1.197759 3.677203 1.433792 2.507405 2.449447 3.788049 3.748594 4.260356 0.000000 4.968878 2.768064 3.744483 1.195680 2.491682 1.433731 3.792277 2.473974 4.280649 3.770689 2.923143 0.000000 2.583271 4.649325 5.649033 6.568979 3.437311 3.939602 2.161413 3.450417 1.092781 2.180340 4.609510 5.373334 0.000000 4.554507 2.738110 6.550070 5.742765 3.923833 3.451030 3.432474 2.183137 2.163542 1.096508 5.356693 4.654110 2.507648 0.000000 0.993516 6.095390 2.813300 5.932802 2.561855 3.984169 1.990695 4.727481 3.248163 4.428438 2.404146 4.973032 3.563427 5.379689 0.000000 6.078693 0.989253 6.870675 4.502218 4.442821 3.246600 4.717806 1.986951 3.948037 2.554676 5.728480 3.754578 4.684310 2.395274 6.666644 0.000000 C8H4N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.09779999999995 AuxInfo=1/0/N:9,10,11,12,5,6,7,8,3,4,1,2/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)/CRV:1.3,2.3,3.2,4.2,5.3,6.3,7.3,8.3,9.1,10.1/rA:16OON1N1C3C3C3C3C3C3C2C2HHHH/rB:;;;;s5;s1s5;s2s6;s7;s8s9;s3s5;s4s6;s9;s10;s1;s2;/rC:;;;;;;;;;;;;;;;; 1.2000846 0.9615028 0.5338136 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= 3240 NPrTT= 17284 LenC2= 3053 LenP2D= 11146. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 3.41D-04 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -566.292127651373 -566.210067475126 0.082060176246 -566.386368747823 -0.176301272696 -566.402446666237 -0.016077918415 -566.436799123774 -0.034352457537 -566.439685670835 -0.002886547061 -566.439960404596 -0.000274733762 -566.439983155133 -0.000022750537 -566.439985111298 -0.000001956164 -566.439986617654 -0.000001506356 -566.439983590136 0.000003027518 -566.439983662337 -0.000000072200 -566.439983615204 0.000000047132 -566.439983678423 -0.000000063219 -566.439983683543 -0.000000005119 -566.439983683831 -0.000000000289 -566.439983683877 -0.000000000046 -566.439983683886 -0.000000000009 -566.439983683892 -0.000000000006 -566.439983684 19 5.637132365305e+02 -2.518147798622e+03 7.897646456923e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227910. IVT= 69734 IEndB= 69734 NGot= 4160749568 MDV= 4126594939 LenX= 4126594939 LenY= 4126578114 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 4160749276 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163188. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.99D-15 1.96D-09 XBig12= 5.27D+02 1.80D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.99D-15 1.96D-09 XBig12= 2.24D+02 3.31D+00. 48 vectors produced by pass 2 Test12= 6.99D-15 1.96D-09 XBig12= 2.64D+00 2.33D-01. 48 vectors produced by pass 3 Test12= 6.99D-15 1.96D-09 XBig12= 3.95D-03 1.39D-02. 45 vectors produced by pass 4 Test12= 6.99D-15 1.96D-09 XBig12= 1.49D-06 1.54D-04. 15 vectors produced by pass 5 Test12= 6.99D-15 1.96D-09 XBig12= 1.27D-10 1.47D-06. 2 vectors produced by pass 6 Test12= 6.99D-15 1.96D-09 XBig12= 1.73D-14 1.74D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 131.632 3.565 144.954 -0.007 -0.008 40.527 284.069 2.037 355.864 -0.023 -0.026 58.043 (Enter /mnt/data/applications/G09/g09/l716.exe) PT334.500S 2017-06-13T10:18:36.000+02:00 -18.83324 -18.83141 -14.04840 -14.03077 -10.01943 -10.01905 -9.99042 -9.98779 -9.97971 -9.96364 -9.96180 -9.95651 -1.01598 -1.01389 -0.86972 -0.85177 -0.82916 -0.75529 -0.73182 -0.65531 -0.62020 -0.57518 -0.55493 -0.51186 -0.48190 -0.47316 -0.43188 -0.42511 -0.39683 -0.38406 -0.35421 -0.35151 -0.34652 -0.33242 -0.33132 -0.32870 -0.31278 -0.30914 -0.29990 -0.26561 -0.22515 -0.12296 -0.07837 -0.05359 -0.03226 -0.00335 0.00343 0.01594 0.01971 0.04858 0.09110 0.11278 0.11724 0.12984 0.13563 0.15491 0.18492 0.20605 0.21618 0.22194 0.24520 0.25877 0.26408 0.28274 0.30007 0.30635 0.32238 0.33598 0.33615 0.34943 0.35125 0.35374 0.36061 0.37063 0.38294 0.40181 0.41188 0.42220 0.42279 0.45080 0.45407 0.48119 0.51455 0.52926 0.53739 0.56463 0.57751 0.61632 0.62751 0.63815 0.64697 0.67526 0.70101 0.70462 0.74737 0.76265 0.77127 0.81650 0.84025 0.84473 0.89228 0.91899 0.92632 0.98271 1.00885 1.03649 1.07608 1.09461 1.11744 1.12846 1.13398 1.30326 1.35032 1.40277 1.64296 1.73237 22.19801 22.50764 22.52126 22.56751 22.60532 22.62539 22.66110 22.73511 31.45425 31.49147 41.46472 41.49690 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N C C C C C C C C H H H H -0.394029 -0.394299 0.007808 0.000499 0.248854 0.202739 0.065170 0.130248 -0.311917 -0.346464 -0.280753 -0.196554 0.270099 0.238490 0.388387 0.371721 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 C C C C C C C C -0.005642 -0.022578 0.007808 0.000499 0.248854 0.202739 0.065170 0.130248 -0.041818 -0.107974 -0.280753 -0.196554 0.00000 -2.48071632e-01 -2.89133590e+00 2.97113928e-04 1.31631976e+02 3.56480216e+00 1.44954100e+02 -7.46506819e-03 -7.63011637e-03 4.05272648e+01 -7.0705 -0.0006 0.0001 0.0003 1.3928 6.4219 81.4776 111.2423 133.7946 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 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 81.4737 111.2422 133.7946 150.2534 173.4381 307.9633 330.1667 342.1577 371.2856 377.4444 433.6049 436.0560 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