Gaussian 09 GINC-KIMIK2033 CBGUSER 000266108 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 160.08979999999997 0 1 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2NN2C3C3C3C3C3C3HHHH/rB:;;;s1s2;s4;s3s4;s3;s5s8;s7;s9s10;s3s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21955.inp" -scrdir="/scratch/" chk=000266108.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000266108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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 R17 1 2 3 3 3 4 4 5 6 7 8 8 9 10 10 11 12 5 5 7 8 12 6 7 9 12 10 9 13 11 11 14 15 16 1.2149 1.2203 1.4545 1.3867 1.4246 1.3464 1.3609 1.4805 1.3507 1.4302 1.3784 1.1018 1.4421 1.3624 1.0947 1.0979 1.0784 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 7 7 8 6 1 1 2 4 3 3 4 3 3 9 5 5 8 7 7 11 9 9 10 3 3 6 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 12 12 7 2 9 9 12 4 10 10 9 13 13 8 11 11 11 14 14 10 15 15 6 16 16 122.1009 104.6655 133.2336 109.2664 125.7522 117.6634 116.5844 110.9766 107.3516 118.2486 134.3998 117.4281 119.2653 123.3066 119.0087 118.5872 122.4041 119.4489 117.4815 123.0696 120.3694 117.6861 121.9445 107.7399 124.5459 127.7142 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 8 8 12 12 7 7 12 12 7 7 8 8 7 6 6 1 1 2 2 4 4 3 3 4 4 3 3 13 13 5 5 8 8 7 7 14 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 6 7 7 9 9 9 9 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 4 10 4 10 9 13 9 13 6 16 6 16 12 3 10 8 11 8 11 3 16 11 14 11 14 5 11 5 11 10 15 10 15 9 15 9 15 -179.9968 -0.0106 0.0035 179.9898 0.0063 -179.9982 -179.9942 0.0014 0.0399 179.9828 -179.9597 -0.0168 0.0747 -0.0462 179.9707 -179.9991 -0.0022 -0.0223 179.9746 -0.0712 179.9882 0.0086 -179.9898 179.9902 -0.0081 179.9966 -0.0001 0.0013 -179.9955 -179.9984 -0.0025 -0.0016 179.9943 -0.0029 -179.9986 179.9954 -0.0003 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 90 100 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= 3034 LenP2D= 11161. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.18D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00627 0.01402 0.01544 0.01564 0.01650 0.01731 0.01852 0.02011 0.02139 0.02166 0.02271 0.03460 0.09831 0.14167 0.15834 0.15983 0.16036 0.16303 0.22375 0.22711 0.24216 0.24854 0.24927 0.25069 0.28235 0.29566 0.33387 0.33697 0.33936 0.34282 0.36166 0.37632 0.38730 0.39204 0.41530 0.45559 0.48455 0.49872 0.50553 0.52744 0.77768 0.96323 RFO step: Lambda=-4.41280204D-06. 1 2 3 0.00152579 0.00000467 0.00000000 0.00000603 0.00000273 0.00000273 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 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 2.43742 2.44280 2.71957 2.60915 2.64323 2.68320 2.57072 2.79251 2.55121 2.69712 2.62342 2.06230 2.71961 2.62517 2.06337 2.06320 2.05232 2.13564 1.82743 2.32012 1.86605 2.17251 2.04989 2.06079 1.89593 1.91176 2.07267 2.29876 2.05152 2.09223 2.13943 2.05665 2.08522 2.14131 2.08555 2.06461 2.13302 2.07968 2.07254 2.13096 1.92359 2.17020 2.18939 3.14156 0.00047 0.00082 -3.14027 -0.00036 -3.14138 3.14010 -0.00092 -0.00475 -3.14139 3.13782 0.00119 -0.00614 0.00315 -3.13904 3.14131 0.00012 0.00041 -3.14078 0.00684 -3.13978 -0.00028 3.14120 -3.14123 0.00024 -3.14111 0.00007 -0.00011 3.14107 3.14128 -0.00009 0.00011 -3.14126 0.00000 3.14137 -3.14147 -0.00010 -0.00027 -0.00024 0.00021 -0.00044 -0.00008 0.00012 -0.00032 0.00030 -0.00024 0.00014 -0.00008 -0.00003 0.00015 -0.00012 -0.00001 0.00004 0.00012 0.00020 -0.00003 -0.00017 -0.00031 0.00034 -0.00020 -0.00014 0.00036 0.00018 -0.00019 0.00001 0.00002 -0.00008 0.00006 0.00008 0.00000 -0.00008 -0.00004 -0.00001 0.00005 0.00009 -0.00011 0.00002 -0.00020 -0.00006 0.00027 0.00001 -0.00001 -0.00004 -0.00006 0.00001 -0.00002 0.00008 0.00005 0.00026 0.00000 0.00020 -0.00006 0.00034 -0.00018 -0.00016 0.00003 0.00001 -0.00002 -0.00004 -0.00038 -0.00012 0.00000 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00026 -0.00016 0.00052 0.00071 -0.00015 -0.00076 0.00028 -0.00017 0.00052 -0.00031 -0.00025 0.00033 -0.00050 0.00016 0.00003 0.00008 -0.00023 -0.00025 0.00022 0.00003 -0.00057 0.00063 -0.00053 -0.00010 0.00106 0.00012 0.00018 -0.00030 -0.00045 0.00060 -0.00014 -0.00029 -0.00046 0.00075 0.00001 0.00015 -0.00016 -0.00023 0.00033 -0.00010 -0.00083 0.00062 0.00021 0.00010 -0.00027 -0.00025 -0.00062 0.00020 -0.00006 0.00066 0.00040 0.00230 -0.00020 0.00190 -0.00060 0.00321 -0.00175 -0.00132 0.00019 -0.00002 -0.00023 -0.00044 -0.00346 -0.00092 0.00017 0.00025 -0.00030 -0.00022 -0.00026 -0.00004 0.00002 0.00023 0.00017 0.00003 -0.00005 -0.00019 -0.00002 0.00012 -0.00010 0.00004 0.00027 0.00006 -0.00059 -0.00196 0.00032 0.00179 -0.00103 0.00048 -0.00137 0.00090 0.00036 -0.00065 0.00130 -0.00060 -0.00005 -0.00005 0.00062 0.00098 -0.00044 -0.00054 0.00030 -0.00043 0.00058 -0.00015 -0.00111 0.00025 -0.00085 0.00060 0.00090 -0.00146 0.00055 0.00089 0.00090 -0.00178 -0.00007 -0.00042 0.00049 0.00082 -0.00112 0.00030 0.00104 -0.00156 0.00054 -0.00060 -0.00038 -0.00180 -0.00158 0.00032 -0.00037 0.00191 0.00122 0.00492 0.00030 0.00354 -0.00109 0.00488 -0.00178 -0.00204 0.00021 -0.00017 -0.00033 -0.00071 -0.00619 -0.00151 0.00016 0.00009 0.00045 0.00038 -0.00047 -0.00007 0.00024 0.00064 0.00028 0.00022 -0.00013 -0.00019 0.00008 0.00014 0.00015 0.00021 0.00001 -0.00010 -0.00007 -0.00125 0.00017 0.00103 -0.00075 0.00030 -0.00086 0.00060 0.00011 -0.00031 0.00080 -0.00044 -0.00002 0.00003 0.00039 0.00073 -0.00022 -0.00051 -0.00028 0.00020 0.00005 -0.00025 -0.00005 0.00037 -0.00067 0.00031 0.00045 -0.00086 0.00041 0.00060 0.00044 -0.00104 -0.00006 -0.00027 0.00033 0.00059 -0.00079 0.00020 0.00021 -0.00095 0.00075 -0.00050 -0.00065 -0.00205 -0.00220 0.00053 -0.00043 0.00257 0.00162 0.00723 0.00011 0.00544 -0.00168 0.00809 -0.00353 -0.00336 0.00041 -0.00019 -0.00056 -0.00115 -0.00964 -0.00242 0.00033 0.00034 0.00015 0.00016 -0.00073 -0.00011 0.00026 0.00088 0.00044 0.00025 -0.00018 -0.00038 0.00006 0.00026 0.00005 0.00025 2.43743 2.44270 2.71950 2.60789 2.64340 2.68423 2.56996 2.79281 2.55035 2.69772 2.62353 2.06199 2.72041 2.62473 2.06334 2.06323 2.05271 2.13637 1.82721 2.31961 1.86577 2.17271 2.04994 2.06054 1.89588 1.91213 2.07199 2.29906 2.05197 2.09137 2.13984 2.05725 2.08566 2.14027 2.08549 2.06434 2.13335 2.08027 2.07175 2.13116 1.92379 2.16925 2.19014 3.14106 -0.00017 -0.00123 3.14072 0.00016 3.14137 -3.14051 0.00070 0.00248 -3.14129 -3.13992 -0.00050 0.00195 -0.00039 3.14078 -3.14147 -0.00006 -0.00014 3.14126 -0.00280 3.14099 0.00005 3.14154 -3.14109 0.00040 3.14135 -0.00004 0.00015 -3.14124 -3.14146 0.00016 -0.00007 3.14155 0.00006 -3.14156 -3.14142 0.00015 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000439 0.000153 0.009182 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.177902e-06 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 7 8 8 9 10 10 11 12 5 5 7 8 12 6 7 9 12 10 9 13 11 11 14 15 16 1.2898 1.2927 1.4391 1.3807 1.3987 1.4199 1.3604 1.4777 1.35 1.4273 1.3883 1.0913 1.4392 1.3892 1.0919 1.0918 1.086 -DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 7 7 8 6 1 1 2 4 3 3 4 3 3 9 5 5 8 7 7 11 9 9 10 3 3 6 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 8 12 12 7 2 9 9 12 4 10 10 9 13 13 8 11 11 11 14 14 10 15 15 6 16 16 122.3631 104.7039 132.9329 106.9167 124.4757 117.4499 118.0744 108.6287 109.5359 118.755 131.7091 117.5436 119.8759 122.5805 117.8376 119.4744 122.688 119.4934 118.2935 122.213 119.1569 118.748 122.0951 110.2135 124.3431 125.4428 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003 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 8 8 12 12 7 7 12 12 7 7 8 8 7 6 6 1 1 2 2 4 4 3 3 4 4 3 3 13 13 5 5 8 8 7 7 14 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 5 5 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 7 7 7 7 8 8 8 8 12 12 12 12 6 7 7 9 9 9 9 12 12 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 4 10 4 10 9 13 9 13 6 16 6 16 12 3 10 8 11 8 11 3 16 11 14 11 14 5 11 5 11 10 15 10 15 9 15 9 179.9982 0.0271 0.0471 180.076 -0.0207 180.0122 -180.0853 -0.0524 -0.2724 -179.9884 -180.216 0.068 -0.3519 0.1803 180.1463 -180.016 0.0072 0.0236 180.0468 0.3918 180.1041 -0.0159 179.9773 -179.9794 0.0138 180.0278 0.0038 -0.006 -180.03 -180.0179 -0.0054 0.0065 180.019 0.0 -180.0129 -179.9929 -DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 160.08979999999997 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2NN2C3C3C3C3C3C3HHHH/rB:;;;s1s2;s4;s3s4;s3;s5s8;s7;s9s10;s3s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.167420 0.000000 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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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 1.13261 0.85891 0.98389 0.91035 1.19996 1.10674 1.04137 0.31877 0.26719 0.34764 1.13260 0.85893 0.98224 0.91243 1.35182 0.94841 1.04883 0.41485 0.18042 0.35288 1.15929 0.83094 0.84088 0.71448 0.99862 1.00383 1.06580 0.11250 0.11798 0.41161 1.15997 0.83000 0.90910 0.79156 0.98361 0.98718 0.88866 0.13247 0.12034 0.28112 1.15948 0.83052 0.90095 0.55599 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-7.6381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2NN2C3C3C3C3C3C3HHHH/rB:;;;s1s2;s4;s3s4;s3;s5s8;s7;s9s10;s3s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.285228 0.000000 4.734361 4.115816 0.000000 6.358690 6.264255 2.287145 0.000000 1.289828 1.292674 3.713017 5.606559 0.000000 6.919020 6.341401 2.254771 1.419889 5.958475 0.000000 4.998410 5.010455 1.439136 1.360364 4.270783 2.234003 0.000000 3.609562 2.735742 1.380701 3.595465 2.454972 3.613854 2.470765 0.000000 2.367404 2.377535 2.367763 4.131627 1.477733 4.562841 2.793050 1.388256 0.000000 4.170797 4.815851 2.466657 2.543878 3.785656 3.645683 1.427255 2.866066 2.439072 0.000000 2.782533 3.679167 2.803990 3.747987 2.519460 4.603305 2.432930 2.481216 1.439157 1.389180 0.000000 6.086829 5.190723 1.398737 2.250187 4.994947 1.350040 2.247100 2.548273 3.733366 3.596663 4.170278 0.000000 3.973826 2.427793 2.144402 4.430370 2.693931 4.146135 3.454703 1.091324 2.179424 3.957315 3.481413 2.878105 0.000000 4.865119 5.804292 3.449142 2.850428 4.691930 4.174178 2.169470 3.957389 3.449167 1.091886 2.176966 4.415842 5.048464 0.000000 2.436846 3.994758 3.894175 4.694630 2.711429 5.651136 3.440385 3.447336 2.185093 2.175679 1.091800 5.261839 4.357768 2.551332 0.000000 6.560663 5.299312 2.202253 3.300840 5.365852 2.168537 3.299543 2.954083 4.297882 4.592555 4.991357 1.086039 2.872521 5.466483 6.075302 0.000000 2.6258388 0.6007458 0.4888953 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= 127 127 127 127 127 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 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= 3029 LenP2D= 11140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.17D-03 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= 127 127 127 127 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -599.355987917452 -599.438500147902 -0.082512230450 -599.550433327540 -0.111933179638 -597.328639844520 2.221793483019 -599.326405227016 -1.997765382496 -599.563714292353 -0.237309065336 -599.501652169037 0.062062123316 -599.608611857079 -0.106959688042 -599.610805849462 -0.002193992383 -599.611036434962 -0.000230585501 -599.611051223759 -0.000014788797 -599.611012386790 0.000038836969 -599.611012036352 0.000000350437 -599.611012552518 -0.000000516166 -599.611012564419 -0.000000011901 -599.611012581382 -0.000000016963 -599.611012584402 -0.000000003020 -599.611012585286 -0.000000000884 -599.611012585349 -0.000000000063 -599.611012585346 0.000000000004 -599.611012585 20 5.976884003156e+02 -2.703444511759e+03 8.544849870390e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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. 4.48991134e-01 -3.05070815e-01 1.43909315e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 0.061968836 0.078502053 -0.000026536 0.025835955 -0.093968957 0.000018231 -0.006214669 -0.004640316 0.000026225 0.007983725 0.045458275 -0.000112833 -0.073865056 0.008328254 0.000023987 -0.017952190 -0.039997231 0.000143109 0.005803715 -0.015683367 0.000052427 -0.007227296 -0.010799258 0.000014979 -0.009966189 0.013344856 -0.000017650 -0.030873910 0.005032465 0.000008756 0.028926403 -0.003322888 0.000000617 0.018814343 0.019284726 -0.000119613 -0.001262138 0.006673662 -0.000000474 0.001407117 -0.001172213 -0.000001731 -0.002547755 -0.002280013 -0.000004134 -0.000830890 -0.004760048 -0.000005361 0.093968957 0.026021171 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -599.628228733939 -599.628267986400 -0.000039252460 -599.628263233408 0.000004752992 -599.628269826413 -0.000006593006 -599.628269932228 -0.000000105814 -599.628270033871 -0.000000101643 -599.628270038374 -0.000000004503 -599.628270041541 -0.000000003167 -599.628270041925 -0.000000000384 -599.628270041945 -0.000000000019 -599.628270041952 -0.000000000007 -599.628270042 11 5.971497836017e+02 -2.690550681449e+03 8.484395096109e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 939524096 MDV= 905369931 LenX= 905369931 LenY= 905353106 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 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 -18.827428 -18.825490 -14.239442 -14.134903 -14.057272 -14.047785 -10.020225 -10.014490 -10.013122 -9.999201 -9.971358 -9.970163 -1.136535 -1.024551 -0.981464 -0.917805 -0.827238 -0.793524 -0.744919 -0.705450 -0.632276 -0.619801 -0.590018 -0.539815 -0.514895 -0.498796 -0.497859 -0.475236 -0.465292 -0.464884 -0.453662 -0.424677 -0.383492 -0.362108 -0.339525 -0.293320 -0.289447 -0.287646 -0.282761 -0.264530 -0.244119 -0.237250 -0.165322 -0.117915 -0.072375 -0.039714 0.018790 0.036852 0.056862 0.071041 0.085245 0.086003 0.100882 0.122105 0.123217 0.149363 0.170449 0.179408 0.197998 0.207271 0.226602 0.247214 0.254088 0.254405 0.275931 0.282853 0.286019 0.299779 0.307511 0.327300 0.341777 0.345114 0.352365 0.360154 0.394693 0.400918 0.420130 0.444984 0.446841 0.473190 0.494185 0.494609 0.498389 0.521429 0.530763 0.547641 0.577514 0.584478 0.587014 0.616545 0.630180 0.656318 0.671502 0.711172 0.713759 0.740760 0.769632 0.783763 0.803189 0.834856 0.874649 0.888940 0.931008 0.942059 0.970994 1.038750 1.100849 1.162602 1.223173 1.295436 1.348453 1.356947 1.383313 1.467892 1.523416 1.711970 22.229679 22.418196 22.456254 22.529487 22.598740 22.674956 31.317560 31.385115 31.442583 31.504882 41.422700 41.523585 29.116793 29.116835 22.046801 22.043768 22.047875 22.047133 15.954470 15.954465 15.953453 15.954027 15.954768 15.955118 2.493775 1.829347 2.812967 2.003722 1.825566 1.963243 1.886009 2.094212 1.778433 1.540684 2.169382 1.493059 2.276863 1.669366 1.644945 1.805552 1.309599 1.437365 2.101602 1.582502 1.461789 1.335926 1.301779 2.464304 1.569164 1.945986 2.330907 2.577823 1.504381 2.219134 2.453297 1.734568 1.988334 1.998769 2.593797 1.985792 1.987468 2.268787 2.144147 1.544224 1.610169 1.910808 2.153284 1.928231 2.056990 1.781266 1.292730 2.234963 2.051414 1.889334 1.322198 2.389141 1.772640 1.575929 1.372391 1.909693 1.816331 1.410116 2.342670 2.077451 1.474165 2.770835 2.058707 1.590001 2.092296 2.588807 2.145693 2.434584 2.639585 1.954332 2.711151 2.055932 2.281208 2.351233 2.622918 2.032917 2.504016 2.145295 2.171322 2.585119 2.323401 1.970160 2.290415 2.623253 2.344002 2.417033 2.290760 2.364022 2.823108 2.705565 2.905713 2.882310 2.874154 2.965880 2.915829 2.612383 3.142013 3.345385 3.997393 3.266061 3.708275 4.102867 4.875497 5.351464 57.407524 57.406695 57.403707 57.397249 57.400574 57.387835 80.066986 80.075718 80.074926 80.057681 105.851561 105.839013 5.971497836017D+02 PT539S Sun Mar 4 10:21:38 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C H H H H -0.167434 -0.183401 -0.255916 -0.084020 0.055365 -0.074301 0.192379 -0.277045 0.293219 -0.218711 -0.245235 -0.193337 0.307722 0.272321 0.293922 0.284475 0.00000 -14.04778 -10.02023 -10.01449 -10.01312 -9.99920 -9.97136 -9.97016 -1.13653 -1.02455 -0.98146 -0.91780 -0.82724 -0.79352 -0.74492 -0.70545 -0.63228 -0.61980 -0.59002 -0.53982 -0.51489 -0.49880 -0.49786 -0.47524 -0.46529 -0.46488 -0.45366 -0.42468 -0.38349 -0.36211 -0.33952 -0.29332 -0.28945 -0.28765 -0.28276 -0.26453 -0.24412 -0.23725 -0.16532 -0.11791 -0.07237 -0.03971 0.01879 0.03685 0.05686 0.07104 0.08524 0.08600 0.10088 0.12210 0.12322 0.14936 0.17045 0.17941 0.19800 0.20727 0.22660 0.24721 0.25409 0.25440 0.27593 0.28285 0.28602 0.29978 0.30751 0.32730 0.34178 0.34511 0.35237 0.36015 0.39469 0.40092 0.42013 0.44498 0.44684 0.47319 0.49419 0.49461 0.49839 0.52143 0.53076 0.54764 0.57751 0.58448 0.58701 0.61655 0.63018 0.65632 0.67150 0.71117 0.71376 0.74076 0.76963 0.78376 0.80319 0.83486 0.87465 0.88894 0.93101 0.94206 0.97099 1.03875 1.10085 1.16260 1.22317 1.29544 1.34845 1.35695 1.38331 1.46789 1.52342 1.71197 22.22968 22.41820 22.45625 22.52949 22.59874 22.67496 31.31756 31.38512 31.44258 31.50488 41.42270 41.52359 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 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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 1.13278 0.85880 0.99345 0.93512 1.17152 1.07639 1.03264 0.33724 0.28841 0.36528 1.13277 0.85881 0.99185 0.93538 1.34125 0.89700 1.04513 0.43488 0.19707 0.37062 1.15925 0.83095 0.84284 0.69298 1.00661 1.00841 1.07455 0.09799 0.10229 0.40604 1.16013 0.82986 0.91693 0.82915 0.97030 0.95252 0.88297 0.13557 0.13794 0.28846 1.15965 0.83047 0.89382 0.64703 0.99675 0.94756 0.96772 0.16941 0.03932 0.31158 1.16017 0.82990 0.92115 0.82840 1.13160 0.83392 0.82867 0.26876 0.00196 0.28353 1.17444 0.81398 0.78779 0.28293 0.89518 0.81741 0.84757 0.00669 -0.04826 0.21749 1.17432 0.81412 0.76015 0.53189 0.82362 0.99562 0.78134 0.10245 0.11917 0.18093 1.17434 0.81406 0.76514 0.36449 0.78707 0.94101 0.86120 -0.07986 -0.19795 0.22695 1.17436 0.81414 0.75667 0.53585 0.91363 0.95203 0.75509 -0.03174 0.14185 0.21468 1.17437 0.81414 0.75644 0.53062 0.94920 0.91129 0.75749 0.06584 0.06873 0.22444 1.17437 0.81421 0.78363 0.40731 0.77983 0.95349 0.85493 0.08650 0.10897 0.22067 0.50082 0.18369 0.50626 0.21943 0.50402 0.19676 0.50505 0.21213 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O N N N N C C C C C C H H H H -0.191625 -0.204765 -0.221915 -0.103828 0.036691 -0.088067 0.204765 -0.283621 0.343550 -0.226552 -0.252556 -0.183912 0.315488 0.274308 0.299218 0.282820 0.00000 2.81310941e-01 -2.77570207e-01 -1.65006781e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.7150 -0.7055 -0.0042 1.0045 -104.0696 -58.8938 -68.0528 6.3566 0.0174 0.0036 -27.0642 18.1116 8.9526 6.3566 0.0174 0.0036 28.1008 1.2124 -0.0474 -11.8159 -1.2557 -0.0794 4.5821 -1.8855 -0.0358 -0.0238 -2615.1957 -461.9940 -65.6467 15.6805 0.2767 29.3807 0.0290 0.0148 0.0352 -461.6062 -340.5733 -111.1725 0.0899 0.0320 -5.9911 0 -599.62827 4.387E-9 3.123E-4 -20.1215424,13.4655124,6.65603,4.7260128,0.0129563,0.0027099 C01 [X(C6H4N4O2)] 0.2813109 -0.2775702 -0.0016501 @ -0.000338556 -0.000071595 0.000020449 -0.000254030 0.000166747 0.000029386 0.000596924 -0.000083182 -0.000281252 0.000115374 0.000380025 0.000570083 0.000884280 -0.000182507 -0.000048779 0.000582516 -0.000051704 -0.000833583 -0.000731887 -0.000108365 -0.000089651 -0.000355602 0.000084964 -0.000092137 -0.000177763 -0.000155025 0.000015885 0.000300339 0.000104799 -0.000044643 -0.000339755 0.000104799 -0.000001335 -0.000418149 -0.000046363 0.000689936 -0.000083691 0.000004746 0.000004717 -0.000013914 -0.000011499 0.000001784 0.000081522 -0.000023765 0.000018226 0.000152392 -0.000112075 0.000040914 160.08979999999997 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2NN2C3C3C3C3C3C3HHHH/rB:;;;s1s2;s4;s3s4;s3;s5s8;s7;s9s10;s3s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000266108 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H4N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 160.08979999999997 0 1 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2NN2C3C3C3C3C3C3HHHH/rB:;;;s1s2;s4;s3s4;s3;s5s8;s7;s9s10;s3s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22386.inp" -scrdir="/scratch/" chk=000266108-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 000266108 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 16 14 14 14 14 12 12 12 12 12 12 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 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| 0.000880 0.000312 0.006370 0.001534 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -6.737219e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 645.3331088954 128 304 128 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2NN2C3C3C3C3C3C3HHHH/rB:;;;s1s2;s4;s3s4;s3;s5s8;s7;s9s10;s3s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 0.000000 2.285228 0.000000 4.734360 4.115816 0.000000 6.358690 6.264255 2.287145 0.000000 1.289828 1.292675 3.713017 5.606559 0.000000 6.919020 6.341401 2.254772 1.419889 5.958475 0.000000 4.998410 5.010455 1.439136 1.360364 4.270783 2.234003 0.000000 3.609562 2.735742 1.380700 3.595464 2.454972 3.613854 2.470765 0.000000 2.367404 2.377535 2.367763 4.131627 1.477733 4.562842 2.793050 1.388256 0.000000 4.170797 4.815851 2.466658 2.543878 3.785656 3.645684 1.427255 2.866066 2.439072 0.000000 2.782533 3.679167 2.803990 3.747987 2.519460 4.603305 2.432930 2.481215 1.439157 1.389180 0.000000 6.086829 5.190724 1.398737 2.250187 4.994947 1.350040 2.247100 2.548273 3.733366 3.596663 4.170277 0.000000 3.973825 2.427793 2.144401 4.430370 2.693931 4.146135 3.454703 1.091324 2.179424 3.957315 3.481412 2.878105 0.000000 4.865120 5.804293 3.449143 2.850428 4.691930 4.174178 2.169470 3.957389 3.449167 1.091886 2.176966 4.415842 5.048464 0.000000 2.436846 3.994758 3.894174 4.694629 2.711428 5.651136 3.440385 3.447335 2.185093 2.175678 1.091800 5.261839 4.357767 2.551332 0.000000 6.560663 5.299313 2.202253 3.300840 5.365853 2.168537 3.299544 2.954083 4.297882 4.592555 4.991357 1.086040 2.872522 5.466483 6.075302 0.000000 C6H4N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 160.08979999999997 AuxInfo=1/0/N:11,10,8,12,9,7,6,4,3,5,1,2/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,11.1,12.1/rA:16O1O1NN2NN2C3C3C3C3C3C3HHHH/rB:;;;s1s2;s4;s3s4;s3;s5s8;s7;s9s10;s3s6;s8;s10;s11;s12;/rC:;;;;;;;;;;;;;;;; 2.6258388 0.6007457 0.4888953 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= 3029 LenP2D= 11140. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.17D-03 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= 126 126 126 126 127 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -599.354184587947 -599.436143863702 -0.081959275755 -599.532238114066 -0.096094250364 -598.284839464631 1.247398649436 -599.451081372789 -1.166241908159 -599.624859450269 -0.173778077480 -599.627450625054 -0.002591174785 -599.628084941503 -0.000634316449 -599.628299255547 -0.000214314044 -599.628314797418 -0.000015541871 -599.628275318336 0.000039479082 -599.628275316534 0.000000001802 -599.628275381039 -0.000000064506 -599.628275376144 0.000000004896 -599.628275459465 -0.000000083321 -599.628275461777 -0.000000002312 -599.628275461827 -0.000000000050 -599.628275461867 -0.000000000039 -599.628275462 18 5.971497482699e+02 -2.690550602935e+03 8.484394703082e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 939524096 MDV= 905369723 LenX= 905369723 LenY= 905352898 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= 939523804 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163174. 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= 7.08D-15 1.96D-09 XBig12= 6.47D+02 1.35D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.08D-15 1.96D-09 XBig12= 5.23D+02 7.05D+00. 48 vectors produced by pass 2 Test12= 7.08D-15 1.96D-09 XBig12= 1.65D+00 1.69D-01. 48 vectors produced by pass 3 Test12= 7.08D-15 1.96D-09 XBig12= 2.31D-03 5.40D-03. 47 vectors produced by pass 4 Test12= 7.08D-15 1.96D-09 XBig12= 5.64D-07 1.20D-04. 13 vectors produced by pass 5 Test12= 7.08D-15 1.96D-09 XBig12= 5.47D-11 8.80D-07. 2 vectors produced by pass 6 Test12= 7.08D-15 1.96D-09 XBig12= 6.14D-15 1.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 254 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 102.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 162.047 -9.058 108.401 -0.007 -0.003 38.286 395.230 -39.758 299.123 -0.050 -0.014 57.363 (Enter /mnt/data/applications/G09/g09/l716.exe) PT458S Sun Mar 4 10:23:39 2018 -18.82743 -18.82549 -14.23944 -14.13490 -14.05727 -14.04779 -10.02023 -10.01449 -10.01312 -9.99920 -9.97136 -9.97016 -1.13653 -1.02455 -0.98146 -0.91781 -0.82724 -0.79352 -0.74492 -0.70545 -0.63228 -0.61980 -0.59002 -0.53982 -0.51489 -0.49880 -0.49786 -0.47524 -0.46529 -0.46488 -0.45366 -0.42468 -0.38349 -0.36211 -0.33953 -0.29332 -0.28945 -0.28765 -0.28276 -0.26453 -0.24412 -0.23725 -0.16532 -0.11792 -0.07238 -0.03971 0.01879 0.03685 0.05686 0.07104 0.08524 0.08600 0.10088 0.12210 0.12322 0.14936 0.17045 0.17941 0.19799 0.20727 0.22660 0.24721 0.25408 0.25440 0.27592 0.28285 0.28602 0.29978 0.30750 0.32730 0.34177 0.34511 0.35236 0.36015 0.39469 0.40092 0.42013 0.44498 0.44684 0.47319 0.49418 0.49461 0.49839 0.52143 0.53076 0.54764 0.57751 0.58448 0.58701 0.61654 0.63019 0.65632 0.67150 0.71117 0.71376 0.74076 0.76963 0.78376 0.80319 0.83486 0.87465 0.88894 0.93101 0.94206 0.97099 1.03875 1.10085 1.16260 1.22317 1.29543 1.34845 1.35695 1.38331 1.46789 1.52342 1.71197 22.22968 22.41819 22.45625 22.52948 22.59874 22.67495 31.31756 31.38511 31.44258 31.50488 41.42270 41.52358 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 N N C C C C C C H H H H -0.191623 -0.204762 -0.221926 -0.103835 0.036690 -0.088064 0.204783 -0.283614 0.343546 -0.226551 -0.252568 -0.183917 0.315484 0.274311 0.299225 0.282822 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 N C C C C C C -0.191623 -0.204762 -0.221926 -0.103835 0.036690 -0.088064 0.204783 0.031870 0.343546 0.047760 0.046656 0.098905 0.00000 -2.78864618e-01 -2.80012125e-01 1.65029043e-03 1.62046567e+02 -9.05763156e+00 1.08400584e+02 -7.18712176e-03 -3.18902409e-03 3.82859892e+01 -0.0006 -0.0003 0.0003 3.8060 6.2465 8.2715 62.8204 109.9373 193.7798 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 62.8198 109.9364 193.7797 220.2267 293.2156 341.7653 387.6586 419.8500 515.9741 553.4476 576.3679 631.2432 671.5300 688.4145 728.1909 749.1876 763.2072 793.9550 828.3965 898.1111 900.2837 927.4958 941.9887 982.0245 1065.3942 1119.3378 1159.9327 1196.6520 1226.2746 1249.0079 1280.4779 1326.2150 1365.7762 1388.7436 1424.7200 1500.7994 1535.2899 1628.1021 3188.7844 3198.2583 3206.0170 3257.0812 10.8865 9.9945 9.2450 4.7557 6.7458 13.0023 6.9233 2.9618 6.6897 4.3080 7.3109 5.6280 8.2808 4.1434 2.5595 7.2952 2.0862 6.6866 1.5199 1.4947 6.6975 4.7610 9.1864 1.2847 2.5435 1.4232 1.9212 5.4639 7.2354 1.9561 2.2040 2.5355 6.8067 3.5936 7.8481 4.5662 8.1627 7.6277 1.0890 1.0947 1.0987 1.0999 0.0253 0.0712 0.2045 0.1359 0.3417 0.8948 0.6130 0.3076 1.0493 0.7775 1.4309 1.3213 2.2002 1.1569 0.7997 2.4125 0.7160 2.4834 0.6145 0.7103 3.1983 2.4131 4.8027 0.7300 1.7010 1.0506 1.5229 4.6099 6.4104 1.7979 2.1291 2.6275 7.4808 4.0835 9.3858 6.0597 11.3361 11.9126 6.5243 6.5976 6.6534 6.8746 0.0464 15.6901 8.0954 1.2497 1.8176 0.4760 1.8664 11.5751 4.1753 0.0157 2.7648 8.8302 16.4532 7.1442 30.5496 3.8966 14.5374 9.4784 37.2679 30.0012 5.1478 8.3573 8.4244 0.7540 29.5835 42.0831 71.9064 22.4772 327.8813 5.9603 12.3469 2.8962 86.4993 37.2263 37.5073 1.5569 0.5064 47.5933 5.2966 8.9762 2.0525 2.2914 8 8 7 7 7 7 6 6 6 6 6 6 1 1 1 1 0.00 0.00 0.57 0.00 0.00 -0.46 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.14 0.00 0.00 -0.10 0.00 0.00 0.04 0.00 0.00 -0.06 0.00 0.00 -0.23 0.00 0.00 -0.18 0.00 0.00 0.20 0.00 0.00 0.12 0.00 0.00 -0.35 0.00 0.00 -0.22 0.00 0.00 0.34 0.00 0.00 0.19 0.00 0.00 0.30 0.00 0.00 -0.30 0.00 0.00 0.36 0.00 0.00 0.06 0.00 0.00 0.30 0.00 0.00 -0.01 0.00 0.00 -0.38 0.00 0.00 -0.26 0.00 0.00 -0.09 0.00 0.00 -0.21 0.00 0.00 -0.11 0.00 0.00 -0.43 0.00 0.00 0.02 0.00 0.00 -0.20 0.00 0.00 -0.24 -0.21 -0.26 0.00 0.40 -0.12 0.00 -0.09 0.10 0.00 0.06 -0.14 0.00 0.05 -0.02 0.00 -0.11 -0.21 0.00 0.05 0.04 0.00 -0.08 0.21 0.00 -0.02 0.24 0.00 0.10 0.12 0.00 0.05 0.23 0.00 -0.21 -0.06 0.00 -0.17 0.24 0.00 0.17 0.09 0.00 0.12 0.30 0.00 -0.37 -0.07 0.00 0.00 0.00 0.05 0.00 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