Gaussian 09 GINC-KIMIK2034 CBGUSER 000272199 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,13,14,15,12,11,10,9,8,7,4,5,3,6,1,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s2;s3s4;s4s5;s6s7;s8;s3;s9;s11s12;s10;s10;s14;s15;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22259.inp" -scrdir="/scratch/" chk=000272199.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 000272199 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 6 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 6 6 5 7 11 7 8 8 9 9 10 12 14 15 13 19 13 20 21 16 22 17 23 18 24 18 25 26 1.2087 1.2248 1.3704 1.4646 1.3847 1.3462 1.4166 1.3737 1.4827 1.4265 1.4626 1.3846 1.407 1.4069 1.3789 1.0981 1.4192 1.1017 1.0928 1.3959 1.0918 1.3963 1.0948 1.3993 1.0891 1.3988 1.0896 1.0896 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 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 7 7 3 1 1 2 3 3 4 4 4 5 6 6 7 8 8 14 3 3 13 9 9 13 11 11 12 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 8 2 9 9 4 9 9 5 10 10 7 12 12 14 15 15 13 19 19 13 20 20 12 21 21 16 22 22 17 23 23 18 24 24 18 25 25 17 26 26 109.4029 126.8685 123.7285 105.9277 104.685 125.392 119.3696 115.2382 107.369 116.0617 136.5693 112.6153 122.6536 124.7311 121.1136 119.1422 119.7442 120.2111 119.8088 119.98 117.4641 118.1842 124.3517 121.4931 119.3796 119.1273 121.5083 119.7251 118.7666 119.7708 120.0443 120.185 119.7482 119.8764 120.3754 120.1907 119.8183 119.991 120.2112 119.7348 120.054 120.0991 119.9441 119.9568 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|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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 7 11 5 5 11 11 5 5 7 7 8 8 7 7 3 3 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 15 15 8 8 14 14 3 3 19 19 9 9 20 20 10 10 22 22 10 10 23 23 14 14 24 24 15 15 25 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 5 5 7 7 7 7 11 11 11 11 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 8 4 9 4 9 13 19 13 19 3 9 5 10 4 10 7 12 7 12 6 12 6 12 14 15 14 15 13 20 13 20 16 22 16 22 17 23 17 23 12 21 12 21 11 21 11 21 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 26 -0.0071 179.9897 0.0003 179.9997 -179.9965 0.0028 -179.9994 0.0012 -0.0031 179.9975 0.0064 -179.9928 -0.0115 179.9997 0.0115 180.0 0.0402 -179.9591 179.9516 -0.0477 179.9993 -0.0013 -0.0016 179.9978 179.9873 -0.0124 -0.0001 -179.9997 179.9996 -0.0034 0.0003 179.9973 -179.9998 0.0007 -0.0001 -179.9996 179.9993 -0.0005 -0.0003 179.9998 0.0018 -179.9966 -179.9988 0.0028 -0.0005 179.998 -179.9975 0.001 0.0003 -179.9998 179.9998 -0.0004 0.0006 -179.9997 -179.9996 0.0001 -0.0001 -179.9999 -179.9999 0.0002 -0.0004 179.9995 179.9999 -0.0002 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|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-06 146 156 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6786 LenP2D= 22740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 8.55D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00598 0.01261 0.01394 0.01503 0.01590 0.01611 0.01693 0.01777 0.01859 0.01964 0.02011 0.02012 0.02062 0.02074 0.02097 0.02101 0.02102 0.02112 0.02122 0.02124 0.02141 0.02210 0.09645 0.14989 0.15927 0.16000 0.16000 0.16000 0.16000 0.16000 0.16010 0.19017 0.22000 0.22005 0.22105 0.23478 0.23864 0.24804 0.24985 0.25000 0.25000 0.25006 0.25752 0.26507 0.32979 0.33494 0.33863 0.34133 0.34361 0.34492 0.34599 0.34860 0.34883 0.34943 0.37870 0.40420 0.41038 0.41543 0.41592 0.41649 0.44842 0.45119 0.45506 0.45893 0.46676 0.47370 0.48233 0.49157 0.49805 0.57640 0.74139 0.96611 RFO step: Lambda=-1.86403133D-05. 1 2 3 0.00177651 0.00000174 0.00000000 0.00000126 0.00000019 0.00000019 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 2.43004 2.45218 2.62626 2.73010 2.59045 2.55324 2.63890 2.60806 2.80237 2.70122 2.76948 2.64738 2.68607 2.68499 2.63560 2.06179 2.69106 2.06548 2.06269 2.66175 2.06904 2.66292 2.06839 2.67614 2.07000 2.67434 2.06977 2.07052 1.92126 2.18591 2.17601 1.82229 1.77919 2.17066 2.06859 2.04394 1.88973 2.01401 2.37945 2.01231 2.13511 2.13577 2.11570 2.06295 2.10454 2.11008 2.08104 2.09206 2.06607 2.03604 2.18108 2.10716 2.05809 2.11793 2.09858 2.08058 2.10402 2.09263 2.08164 2.10891 2.09248 2.07048 2.12023 2.09776 2.09100 2.09443 2.09803 2.09018 2.09498 2.09341 2.09449 2.09529 -0.00015 3.14151 0.00004 -3.14156 3.14156 -0.00003 3.14152 -0.00004 0.00001 -3.14155 0.00009 -3.14150 -0.00020 -3.14159 0.00022 -3.14158 0.00029 -3.14130 3.14134 -0.00026 -3.14152 0.00007 0.00006 -3.14153 3.14147 -0.00012 0.00010 -3.14149 3.14151 -0.00002 -0.00008 3.14157 -3.14159 0.00001 -0.00001 3.14159 3.14159 -0.00001 0.00001 -3.14159 -0.00002 -3.14158 3.14154 -0.00002 0.00006 -3.14157 3.14159 -0.00004 0.00001 -3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 -0.00068 -0.00087 0.00077 -0.00031 0.00029 0.00067 0.00030 0.00021 -0.00160 0.00095 0.00050 0.00067 0.00022 0.00019 0.00014 -0.00018 -0.00024 -0.00004 0.00007 0.00047 -0.00006 0.00042 -0.00008 0.00010 0.00002 0.00022 0.00000 0.00004 -0.00049 0.00038 0.00011 0.00056 0.00087 0.00019 -0.00020 0.00001 0.00004 0.00026 -0.00030 -0.00098 0.00033 0.00065 0.00016 0.00055 -0.00071 0.00000 0.00014 -0.00014 -0.00010 0.00014 -0.00004 0.00035 -0.00011 -0.00024 0.00008 0.00008 -0.00016 0.00009 0.00004 -0.00013 0.00008 0.00005 -0.00013 0.00000 0.00004 -0.00004 0.00001 0.00003 -0.00004 -0.00003 0.00000 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 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00003 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 -0.00007 0.00006 0.00000 0.00004 0.00001 -0.00003 0.00040 0.00005 0.00006 -0.00002 0.00007 0.00005 0.00003 -0.00004 0.00005 -0.00003 0.00000 0.00007 0.00001 0.00007 -0.00001 0.00006 0.00003 0.00006 0.00003 0.00003 -0.00011 0.00013 -0.00002 0.00010 0.00021 0.00012 -0.00002 -0.00010 -0.00002 -0.00003 0.00005 -0.00018 0.00006 0.00012 0.00002 -0.00007 0.00005 0.00001 0.00003 -0.00004 0.00005 -0.00007 0.00002 -0.00002 0.00007 -0.00006 -0.00003 0.00004 -0.00002 0.00003 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 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 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00003 0.00003 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 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00039 0.00188 -0.00120 0.00050 0.00077 0.00057 0.00057 -0.00706 0.00198 0.00089 0.00158 0.00013 0.00017 0.00007 -0.00028 -0.00084 0.00000 0.00019 0.00064 -0.00022 0.00052 -0.00014 -0.00009 -0.00010 0.00017 -0.00014 -0.00005 -0.00097 0.00042 0.00055 0.00123 0.00153 0.00009 -0.00092 0.00083 0.00030 0.00142 -0.00171 -0.00209 0.00067 0.00142 0.00037 0.00267 -0.00304 -0.00003 0.00031 -0.00028 -0.00093 0.00124 -0.00031 0.00166 -0.00097 -0.00069 0.00035 0.00031 -0.00065 0.00016 0.00047 -0.00063 0.00018 0.00050 -0.00069 0.00000 0.00028 -0.00028 -0.00003 0.00024 -0.00020 -0.00003 -0.00008 0.00010 0.00037 0.00024 -0.00010 -0.00011 0.00002 0.00002 0.00013 0.00008 -0.00002 -0.00006 -0.00022 -0.00021 0.00049 0.00002 -0.00054 -0.00007 -0.00087 -0.00087 0.00092 0.00093 -0.00004 -0.00004 -0.00005 -0.00005 0.00029 0.00026 -0.00022 -0.00024 0.00007 0.00001 0.00007 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00009 0.00003 -0.00007 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00005 -0.00043 0.00180 -0.00114 0.00050 0.00081 0.00057 0.00055 -0.00666 0.00203 0.00095 0.00157 0.00020 0.00022 0.00010 -0.00032 -0.00079 -0.00003 0.00019 0.00071 -0.00021 0.00059 -0.00016 -0.00002 -0.00007 0.00023 -0.00011 -0.00002 -0.00108 0.00056 0.00053 0.00133 0.00175 0.00021 -0.00094 0.00073 0.00028 0.00138 -0.00166 -0.00227 0.00073 0.00154 0.00039 0.00260 -0.00299 -0.00002 0.00033 -0.00032 -0.00089 0.00117 -0.00029 0.00165 -0.00090 -0.00075 0.00032 0.00035 -0.00067 0.00019 0.00045 -0.00063 0.00020 0.00048 -0.00068 0.00000 0.00028 -0.00027 -0.00003 0.00023 -0.00020 -0.00004 -0.00007 0.00011 0.00037 0.00025 -0.00010 -0.00011 0.00002 0.00001 0.00013 0.00008 -0.00002 -0.00006 -0.00022 -0.00021 0.00050 0.00002 -0.00055 -0.00007 -0.00090 -0.00090 0.00095 0.00096 -0.00004 -0.00004 -0.00005 -0.00005 0.00029 0.00027 -0.00022 -0.00025 0.00007 0.00001 0.00007 0.00002 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00004 -0.00002 0.00009 0.00003 -0.00007 -0.00001 -0.00001 0.00005 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 2.43000 2.45175 2.62807 2.72896 2.59095 2.55405 2.63947 2.60860 2.79571 2.70325 2.77043 2.64894 2.68627 2.68521 2.63570 2.06146 2.69027 2.06545 2.06289 2.66246 2.06883 2.66351 2.06823 2.67611 2.06992 2.67458 2.06966 2.07050 1.92018 2.18647 2.17654 1.82362 1.78094 2.17087 2.06765 2.04467 1.89000 2.01539 2.37779 2.01004 2.13584 2.13731 2.11608 2.06555 2.10155 2.11007 2.08138 2.09174 2.06518 2.03721 2.18079 2.10881 2.05720 2.11718 2.09890 2.08093 2.10335 2.09282 2.08209 2.10828 2.09269 2.07095 2.11955 2.09776 2.09127 2.09415 2.09800 2.09041 2.09477 2.09336 2.09442 2.09540 0.00022 -3.14142 -0.00006 3.14152 3.14159 -0.00002 -3.14154 0.00004 0.00000 3.14157 -0.00013 3.14148 0.00030 -3.14157 -0.00032 3.14154 -0.00062 3.14098 -3.14090 0.00070 -3.14156 0.00003 0.00001 -3.14159 -3.14143 0.00015 -0.00013 3.14145 3.14158 -0.00001 -0.00001 3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00001 -0.00001 3.14159 0.00002 3.14158 -3.14155 0.00001 -0.00002 -3.14158 3.14157 0.00001 -0.00001 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001603 0.000295 0.006572 0.001776 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.567932e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 2 3 3 3 4 4 5 6 7 8 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 6 6 5 7 11 7 8 8 9 9 10 12 14 15 13 19 13 20 21 16 22 17 23 18 24 18 25 26 1.2859 1.2976 1.3898 1.4447 1.3708 1.3511 1.3964 1.3801 1.4829 1.4294 1.4655 1.4009 1.4214 1.4208 1.3947 1.0911 1.424 1.093 1.0915 1.4085 1.0949 1.4092 1.0945 1.4162 1.0954 1.4152 1.0953 1.0957 -DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = 0.0008|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0007|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0016|-DE/DX = 0.001|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-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 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 5 5 7 7 3 1 1 2 3 3 4 4 4 5 6 6 7 8 8 14 3 3 13 9 9 13 11 11 12 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17 3 3 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 7 11 11 8 8 2 9 9 4 9 9 5 10 10 7 12 12 14 15 15 13 19 19 13 20 20 12 21 21 16 22 22 17 23 23 18 24 24 18 25 25 17 26 26 110.0802 125.2435 124.6763 104.4095 101.94 124.3695 118.5217 117.1089 108.2733 115.3941 136.3326 115.2969 122.3326 122.3705 121.2205 118.1981 120.5813 120.8989 119.2351 119.8661 118.377 116.6565 124.9665 120.7314 117.9201 121.3485 120.2399 119.2085 120.5515 119.8992 119.2691 120.8317 119.8904 118.6295 121.4801 120.1929 119.8052 120.0019 120.2082 119.7586 120.0333 119.9434 120.0052 120.0514 -DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.0006|-DE/DX = 0.0009|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.001|-DE/DX = 0.0003|-DE/DX = 0.0006|-DE/DX = 0.0002|-DE/DX = 0.0006|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 7 11 5 5 11 11 5 5 7 7 8 8 7 7 3 3 1 1 2 2 3 3 4 4 4 4 5 5 6 6 7 7 8 8 15 15 8 8 14 14 3 3 19 19 9 9 20 20 10 10 22 22 10 10 23 23 14 14 24 24 15 15 25 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 5 5 7 7 7 7 11 11 11 11 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 8 4 9 4 9 13 19 13 19 3 9 5 10 4 10 7 12 7 12 6 12 6 12 14 15 14 15 13 20 13 20 16 22 16 22 17 23 17 23 12 21 12 21 11 21 11 21 18 24 18 24 18 25 18 25 17 26 17 26 16 26 16 -0.0088 -180.0046 0.0026 180.0022 179.9984 -0.002 -180.0041 -0.0024 0.0006 180.0023 0.0049 180.0054 -0.0115 -179.9996 0.0127 180.0008 0.0166 180.0166 -180.0147 -0.0147 -179.996 0.004 0.0035 -179.9966 -180.0073 -0.0067 0.0054 180.006 179.9952 -0.0013 -0.0048 179.9987 180.0001 0.0003 -0.0005 -180.0002 -180.0002 -0.0005 0.0003 180.0001 -0.0012 180.0006 -180.003 -0.0012 0.0033 -179.9985 179.9997 -0.0022 0.0003 180.0002 180.0001 0.0 0.0 -180.0003 180.0002 0.0 0.0 -180.0001 180.0001 0.0 -0.0001 180.0 -179.9999 -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|-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 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,13,14,15,12,11,10,9,8,7,4,5,3,6,1,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s2;s3s4;s4s5;s6s7;s8;s3;s9;s11s12;s10;s10;s14;s15;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.162404 0.000000 4.271775 4.742337 0.000000 2.928801 4.394125 2.265923 0.000000 5.006984 5.884181 1.370381 2.321747 0.000000 1.208711 1.224809 3.837547 3.188914 4.848093 0.000000 2.817680 3.597832 1.464617 1.346162 2.314432 2.533662 0.000000 4.344725 5.685839 2.172432 1.416615 1.373705 4.516714 2.205810 0.000000 2.327523 2.290695 2.452749 2.576107 3.620899 1.482720 1.426542 3.628658 0.000000 5.305194 6.919873 3.593558 2.526216 2.513073 5.710340 3.607174 1.462579 5.004100 0.000000 5.074184 4.964280 1.384690 3.589018 2.464204 4.344986 2.512896 3.526547 2.863161 4.901471 0.000000 3.561032 2.681134 2.759269 3.752516 4.118319 2.472847 2.431445 4.533296 1.384573 5.983307 2.441514 0.000000 4.770448 4.100359 2.362157 4.143403 3.669209 3.793063 2.833864 4.491768 2.446283 5.939369 1.378875 1.419230 0.000000 6.662816 8.160948 4.276933 3.796712 2.954472 6.974552 4.682769 2.487911 6.109097 1.406988 5.404399 6.917587 6.618760 0.000000 5.176674 7.079659 4.630775 2.926462 3.767238 5.857217 4.235963 2.482839 5.494548 1.406944 6.001938 6.665690 6.877442 2.436691 0.000000 7.687811 9.344315 5.662820 4.950311 4.349751 8.134676 5.968784 3.764566 7.386687 2.424597 6.799858 8.266374 8.010996 1.395932 2.803167 0.000000 6.449652 8.421596 5.933465 4.322675 4.935346 7.204904 5.627054 3.761362 6.889924 2.424571 7.281674 8.058067 8.225188 2.802833 1.396266 2.424484 0.000000 7.598070 9.460663 6.366075 5.162543 5.170419 8.235856 6.364308 4.260845 7.723555 2.798272 7.625309 8.768406 8.723733 2.423104 2.423180 1.399345 1.398811 0.000000 6.145791 6.045933 2.135272 4.396627 2.728543 5.442459 3.486848 4.016541 3.960179 5.238899 1.098066 3.462433 2.194486 5.462220 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13262 0.85888 0.98684 0.90568 1.16891 1.14642 1.03047 0.28627 0.28073 0.33795 1.13260 0.85894 0.98045 0.91281 0.92886 1.36560 1.05632 0.17198 0.42806 0.36165 1.15936 0.83079 0.84918 0.71011 0.95610 1.00288 1.07934 0.08420 0.16076 0.39602 1.15982 0.83016 0.88857 0.78982 0.88744 1.13020 0.88598 -0.08471 0.30055 0.29215 1.15996 0.83001 0.89878 0.84397 0.80169 1.10551 0.94132 -0.03707 0.22996 0.29809 1.15948 0.83052 0.90071 0.55574 0.97738 1.01718 0.99405 0.04558 0.17698 0.29190 1.17438 0.81388 0.77363 0.30641 0.93889 0.77624 0.84840 -0.11338 0.06757 0.19920 1.17446 0.81383 0.78343 0.39735 0.93791 0.81278 0.79186 -0.10036 0.17206 0.23249 1.17430 0.81385 0.75901 0.41687 0.91933 0.81736 0.86698 -0.08655 -0.04327 0.22129 1.17430 0.81384 0.75550 0.44610 0.89265 0.94107 0.79981 -0.10435 -0.26672 0.21697 1.17438 0.81420 0.76715 0.47838 0.89334 0.91502 0.78162 0.05980 0.11989 0.19166 1.17437 0.81403 0.75735 0.55093 0.96718 0.91668 0.73396 0.15742 -0.01346 0.20822 1.17431 0.81417 0.75030 0.52830 0.92828 0.92692 0.78933 0.00333 0.02938 0.24685 1.17436 0.81400 0.75364 0.54451 0.92768 0.94944 0.74828 0.04499 0.17795 0.22681 1.17437 0.81397 0.75442 0.56625 0.94746 0.93427 0.73865 0.08597 0.14817 0.21712 1.17438 0.81411 0.75446 0.51879 0.93395 0.93402 0.75618 0.05183 0.05272 0.24220 1.17438 0.81410 0.75488 0.51681 0.92379 0.94549 0.75426 -0.03006 0.13285 0.24209 1.17441 0.81412 0.75877 0.51503 0.94748 0.92184 0.74433 0.14752 -0.02637 0.23617 0.50424 0.20986 0.50080 0.20494 0.51020 0.24460 0.51485 0.22083 0.51039 0.20478 0.51868 0.24682 0.51804 0.24490 0.51843 0.24560 -0.5599 -5.2912 -0.0014 5.3208 -87.9199 -100.8145 -105.2168 -19.6956 -0.0075 -0.0025 10.0638 -2.8308 -7.2330 -19.6956 -0.0075 -0.0025 -79.7353 -43.8754 0.0437 -19.4022 -59.7609 -0.0146 16.1244 6.3981 0.0048 -0.0160 -5177.7225 -1331.5370 -107.4457 -289.3437 -0.1039 -160.6833 -0.0794 0.0205 -0.0668 -1124.8151 -1032.9624 -260.8586 -0.0550 -0.0354 27.2379 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,13,14,15,12,11,10,9,8,7,4,5,3,6,1,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s2;s3s4;s4s5;s6s7;s8;s3;s9;s11s12;s10;s10;s14;s15;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285053 0.000000 4.275471 4.802053 0.000000 2.911882 4.476287 2.266444 0.000000 5.026677 5.977688 1.389758 2.345608 0.000000 1.285924 1.297636 3.815886 3.193083 4.860866 0.000000 2.839395 3.684796 1.444706 1.351115 2.323208 2.537694 0.000000 4.307663 5.739372 2.151697 1.396445 1.380124 4.490914 2.171316 0.000000 2.381985 2.374188 2.429328 2.581249 3.628745 1.482950 1.429425 3.597275 0.000000 5.265438 6.983533 3.572214 2.507392 2.493668 5.697548 3.580451 1.465548 4.981898 0.000000 5.093539 5.020680 1.370807 3.580896 2.451369 4.324352 2.493944 3.490369 2.842344 4.861254 0.000000 3.633557 2.737389 2.763490 3.782402 4.145606 2.474893 2.458350 4.526862 1.400932 5.982362 2.444094 0.000000 4.835115 4.161329 2.375204 4.172986 3.690592 3.796235 2.855883 4.487135 2.455496 5.934329 1.394697 1.424048 0.000000 6.641918 8.239551 4.270885 3.796773 2.934879 6.975289 4.670177 2.511516 6.099541 1.421407 5.373880 6.926825 6.620620 0.000000 5.120940 7.142785 4.618867 2.906957 3.766579 5.850115 4.218792 2.490096 5.481351 1.420837 5.974360 6.675236 6.885599 2.459792 0.000000 7.667716 9.432986 5.668443 4.956715 4.342802 8.146879 5.967031 3.796788 7.388865 2.449564 6.782035 8.288173 8.025552 1.408535 2.831088 0.000000 6.400816 8.495723 5.934621 4.316074 4.941497 7.210954 5.622503 3.783113 6.889701 2.449499 7.265948 8.080355 8.245280 2.830924 1.409156 2.451324 0.000000 7.568340 9.549939 6.376746 5.168408 5.176093 8.252768 6.368114 4.294728 7.732160 2.829282 7.615960 8.798636 8.749117 2.448626 2.448530 1.416151 1.415202 0.000000 6.147677 6.099043 2.100355 4.359090 2.667059 5.413437 3.445838 3.948711 3.930728 5.158937 1.091050 3.464820 2.209008 5.386206 6.415218 6.765475 7.607927 7.762144 0.000000 3.914887 2.344752 3.856452 4.700644 5.237369 2.635623 3.434164 5.562830 2.142717 7.004230 3.440352 1.093006 2.200473 7.995208 7.607518 9.344446 9.016668 9.802214 4.389969 0.000000 5.791047 4.800804 3.363191 5.261285 4.590908 4.664991 3.947413 5.508164 3.443753 6.934683 2.149978 2.190795 1.091530 7.521014 7.939904 8.929504 9.284390 9.727306 2.553304 2.547523 0.000000 7.030711 8.382933 3.980985 4.119154 2.591991 7.172396 4.708745 2.726135 6.110892 2.177372 4.876965 6.736018 6.213190 1.094889 3.447068 2.182556 3.925732 3.446188 4.692761 7.826673 7.014338 0.000000 4.216621 6.354162 4.604386 2.524933 4.058240 5.086374 3.872587 2.679997 4.959209 2.169586 5.972782 6.260166 6.690575 3.442349 1.094544 3.925375 2.189662 3.449845 6.581042 7.100838 7.775028 4.336808 0.000000 8.701165 10.392026 6.374386 5.926147 4.998748 9.117627 6.842190 4.680552 8.271535 3.442102 7.369744 9.075415 8.678749 2.172020 3.926482 1.095396 3.443927 2.180989 7.203522 10.151110 9.514990 2.514176 5.020761 0.000000 6.638952 8.841054 6.789897 4.956963 5.902739 7.590469 6.302462 4.660210 7.467257 3.441540 8.146328 8.735730 9.036016 3.926195 2.171975 3.444175 1.095273 2.180369 8.565257 9.609906 10.098892 5.021002 2.524424 4.349375 0.000000 8.545685 10.580017 7.467815 6.238901 6.249704 9.285228 7.456140 5.390390 8.810750 3.924954 8.695558 9.891294 9.841377 3.440162 3.440455 2.181252 2.180894 1.095672 8.807684 10.890156 10.813851 4.351790 4.357726 2.511803 2.512076 0.000000 0.9475517 0.2325633 0.1867325 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7750 NPrTT= 40872 LenC2= 6788 LenP2D= 22717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.06D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -829.970724086838 -829.747077800256 0.223646286582 -830.264220163997 -0.517142363741 -830.305708217108 -0.041488053112 -830.346506859875 -0.040798642767 -830.355417064253 -0.008910204378 -830.360346918941 -0.004929854688 -830.361394564607 -0.001047645665 -830.361431641973 -0.000037077366 -830.361444691758 -0.000013049785 -830.361324269503 0.000120422255 -830.361324208456 0.000000061047 -830.361324440675 -0.000000232218 -830.361324514343 -0.000000073668 -830.361324532041 -0.000000017698 -830.361324538289 -0.000000006248 -830.361324538539 -0.000000000250 -830.361324538596 -0.000000000057 -830.361324538614 -0.000000000018 -830.361324539 19 8.273280093628e+02 -4.305179632011e+03 1.463110306021e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.20267271e-01 -2.08172614e+00 -5.65220241e-04 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 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.076191439 0.072486982 -0.000031057 0.094798492 0.015489979 -0.000020062 0.011238599 0.006151433 0.000004426 -0.010335363 0.002393996 0.000019482 -0.013630216 -0.014132867 0.000020365 -0.009593390 -0.074365779 0.000121710 -0.009939873 -0.009001296 -0.000008102 0.026629770 0.010335397 -0.000033427 -0.013950021 -0.004809144 -0.000064521 0.013051222 -0.005173208 0.000000261 -0.018060332 -0.001532362 -0.000004793 0.016351303 -0.002477865 -0.000012248 0.013131281 -0.003459953 0.000003421 0.000761449 -0.010221316 0.000000940 0.007965814 0.010641186 0.000000562 -0.005289469 -0.008453172 -0.000001001 -0.001399077 0.009690388 0.000001629 -0.011842658 0.002644816 0.000000256 -0.001059060 0.005661094 -0.000001936 -0.006353825 0.001064769 0.000002575 -0.001659171 -0.001036984 0.000002649 0.001981711 -0.001374903 -0.000000574 0.001492695 -0.001887502 -0.000000758 -0.002847307 -0.003164661 -0.000000246 -0.001100630 0.003649603 0.000000478 -0.004150507 0.000881370 -0.000000029 0.094798492 0.019458316 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -830.377960957329 -830.378030064025 -0.000069106696 -830.377996626194 0.000033437831 -830.378049204719 -0.000052578525 -830.378072757654 -0.000023552934 -830.377961827476 0.000110930178 -830.377960974205 0.000000853271 -830.377962050463 -0.000001076258 -830.377961917760 0.000000132703 -830.377962137972 -0.000000220213 -830.377962148497 -0.000000010524 -830.377962148896 -0.000000000399 -830.377962148996 -0.000000000100 -830.377962149009 -0.000000000013 -830.377962149 14 8.266482577267e+02 -4.290847671071e+03 1.456425857933e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=190329261. IVT= 136202 IEndB= 136202 NGot= 939524096 MDV= 753017424 LenX= 753017424 LenY= 752978567 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= 19306 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 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 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13279 0.85876 0.99665 0.93216 1.12800 1.12649 1.02170 0.30126 0.30751 0.35722 1.13277 0.85883 0.99029 0.93479 0.87866 1.35367 1.05205 0.19133 0.44650 0.37889 1.15935 0.83079 0.85003 0.70454 0.96176 1.00710 1.07588 0.09787 0.14360 0.39572 1.15984 0.83012 0.89175 0.78892 0.88874 1.12633 0.88911 -0.08492 0.28594 0.28848 1.16006 0.82990 0.90548 0.86140 0.78279 1.09053 0.94850 -0.02848 0.22355 0.30423 1.15966 0.83047 0.89330 0.65042 0.94976 0.98869 0.97169 0.04617 0.16585 0.31257 1.17436 0.81389 0.77341 0.29795 0.93814 0.78077 0.85004 -0.12511 0.07058 0.19498 1.17445 0.81381 0.78437 0.38964 0.94140 0.82137 0.78747 -0.10763 0.15996 0.23242 1.17432 0.81390 0.75773 0.42895 0.91723 0.80703 0.86532 -0.08546 -0.07404 0.22148 1.17432 0.81386 0.75404 0.46809 0.89022 0.93400 0.79399 -0.09941 -0.25566 0.21973 1.17438 0.81421 0.76912 0.47435 0.89937 0.91690 0.77559 0.06337 0.12349 0.18953 1.17439 0.81403 0.75910 0.55480 0.96701 0.91298 0.72865 0.15301 -0.00604 0.20871 1.17433 0.81419 0.75053 0.53636 0.92120 0.92674 0.78572 0.00741 0.03135 0.24777 1.17438 0.81402 0.75359 0.55552 0.92093 0.94459 0.74430 0.03961 0.17509 0.23018 1.17440 0.81398 0.75479 0.57597 0.94331 0.92950 0.73338 0.08002 0.14738 0.22090 1.17441 0.81413 0.75417 0.53047 0.92715 0.92683 0.75260 0.05365 0.05114 0.24586 1.17441 0.81412 0.75455 0.52937 0.91618 0.93968 0.75050 -0.02467 0.12800 0.24525 1.17444 0.81414 0.75860 0.52911 0.94157 0.91314 0.73934 0.14296 -0.02411 0.24022 0.50732 0.20467 0.50306 0.19742 0.50997 0.24138 0.51343 0.22518 0.51018 0.20509 0.51568 0.25354 0.51530 0.25106 0.51549 0.25196 Mulliken charges: 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 O O N N N N C C C C C C C C C C C C H H H H H H H H -0.162537 -0.217768 -0.226650 -0.064310 -0.077968 0.031421 0.230986 0.002753 0.173556 0.306812 -0.200295 -0.266644 -0.195592 -0.352215 -0.373628 -0.230396 -0.227388 -0.229411 0.288011 0.299518 0.248653 0.261386 0.284728 0.230783 0.233642 0.232553 0.00000 -2.86039538e-01 -2.24024401e+00 -3.58613827e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7270 -5.6941 -0.0009 5.7404 -88.7387 -101.4736 -105.6981 -20.9783 -0.0040 -0.0009 9.8981 -2.8368 -7.0613 -20.9783 -0.0040 -0.0009 -85.6894 -47.6777 0.0379 -22.5365 -64.1048 -0.0048 15.8023 5.5890 0.0031 -0.0062 -5198.7601 -1352.0953 -108.3156 -310.4544 -0.0676 -176.1632 -0.0711 -0.0165 -0.0716 -1138.8235 -1042.1247 -264.7645 -0.0298 -0.0352 23.7934 0 -830.3779621 6.184E-9 5.12E-4 7.3589876,-2.1090657,-5.249922,-15.5968449,-0.0029421,-0.0006919 C01 [X(C12H8N4O2)] -0.2860395 -2.240244 -0.0003586 @ 0.000360723 -0.000599337 -0.000024017 -0.000842939 -0.000230883 -0.000024595 0.000843110 -0.000062278 -0.000009320 0.000095172 -0.000018463 0.000018265 0.000109904 0.000686643 0.000022831 -0.000047762 -0.000693004 0.000066901 -0.000364152 -0.001285826 -0.000000605 -0.001236891 -0.000128863 -0.000031053 0.001324254 0.003196115 -0.000020595 -0.000090716 0.000236838 0.000000463 -0.000050762 -0.000403528 -0.000002651 -0.000160102 -0.001077432 0.000003416 0.000172166 0.000226910 -0.000002838 0.000368815 -0.000152072 0.000001410 0.000347382 -0.000035059 0.000001024 -0.000374191 -0.000093619 -0.000000415 -0.000180290 0.000323847 0.000000233 -0.000193732 -0.000038745 -0.000000179 0.000134833 0.000136767 0.000001328 -0.000017601 -0.000074182 0.000000209 0.000132430 0.000027324 0.000000546 -0.000098449 0.000034385 0.000000034 -0.000115191 0.000004819 -0.000000306 -0.000046131 0.000019043 -0.000000072 -0.000029870 -0.000001653 -0.000000153 -0.000040009 0.000002251 0.000000137 232.15399999999988 AuxInfo=1/0/N:18,16,17,13,14,15,12,11,10,9,8,7,4,5,3,6,1,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s2;s3s4;s4s5;s6s7;s8;s3;s9;s11s12;s10;s10;s14;s15;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000272199 EM64L-G09RevD.01 14-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C12H8N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.15399999999988 0 1 AuxInfo=1/0/N:18,16,17,13,14,15,12,11,10,9,8,7,4,5,3,6,1,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s2;s3s4;s4s5;s6s7;s8;s3;s9;s11s12;s10;s10;s14;s15;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22717.inp" -scrdir="/scratch/" chk=000272199-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 000272199 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 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003216 0.000516 0.007164 0.002513 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.007560e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1177.3955645164 196 464 196 62 62 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 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,13,14,15,12,11,10,9,8,7,4,5,3,6,1,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s2;s3s4;s4s5;s6s7;s8;s3;s9;s11s12;s10;s10;s14;s15;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.285053 0.000000 4.275472 4.802053 0.000000 2.911881 4.476286 2.266444 0.000000 5.026677 5.977688 1.389758 2.345609 0.000000 1.285924 1.297636 3.815886 3.193082 4.860867 0.000000 2.839395 3.684795 1.444707 1.351115 2.323208 2.537694 0.000000 4.307663 5.739372 2.151698 1.396446 1.380124 4.490915 2.171316 0.000000 2.381985 2.374188 2.429328 2.581249 3.628745 1.482950 1.429425 3.597275 0.000000 5.265437 6.983532 3.572213 2.507392 2.493668 5.697547 3.580451 1.465547 4.981898 0.000000 5.093539 5.020680 1.370807 3.580897 2.451369 4.324352 2.493944 3.490370 2.842344 4.861254 0.000000 3.633556 2.737388 2.763490 3.782401 4.145606 2.474892 2.458350 4.526862 1.400932 5.982361 2.444095 0.000000 4.835115 4.161329 2.375204 4.172986 3.690592 3.796235 2.855883 4.487136 2.455496 5.934328 1.394697 1.424048 0.000000 6.641918 8.239551 4.270885 3.796774 2.934879 6.975289 4.670177 2.511516 6.099541 1.421407 5.373880 6.926825 6.620620 0.000000 5.120940 7.142784 4.618867 2.906957 3.766579 5.850115 4.218792 2.490095 5.481350 1.420837 5.974360 6.675235 6.885599 2.459793 0.000000 7.667716 9.432985 5.668443 4.956716 4.342802 8.146879 5.967031 3.796788 7.388865 2.449564 6.782035 8.288173 8.025552 1.408535 2.831088 0.000000 6.400816 8.495722 5.934621 4.316074 4.941497 7.210955 5.622503 3.783112 6.889701 2.449499 7.265949 8.080354 8.245279 2.830924 1.409157 2.451323 0.000000 7.568340 9.549939 6.376747 5.168409 5.176093 8.252769 6.368114 4.294728 7.732160 2.829283 7.615960 8.798636 8.749117 2.448627 2.448530 1.416150 1.415203 0.000000 6.147677 6.099043 2.100355 4.359091 2.667059 5.413437 3.445839 3.948711 3.930728 5.158937 1.091050 3.464821 2.209009 5.386206 6.415218 6.765475 7.607927 7.762144 0.000000 3.914887 2.344751 3.856453 4.700643 5.237370 2.635623 3.434164 5.562831 2.142717 7.004230 3.440352 1.093006 2.200474 7.995209 7.607517 9.344446 9.016668 9.802214 4.389970 0.000000 5.791047 4.800804 3.363192 5.261285 4.590908 4.664991 3.947413 5.508165 3.443754 6.934683 2.149978 2.190796 1.091530 7.521014 7.939904 8.929505 9.284390 9.727307 2.553304 2.547524 0.000000 7.030712 8.382933 3.980985 4.119155 2.591991 7.172397 4.708746 2.726135 6.110893 2.177373 4.876965 6.736019 6.213190 1.094888 3.447068 2.182556 3.925732 3.446188 4.692761 7.826674 7.014338 0.000000 4.216620 6.354161 4.604386 2.524933 4.058240 5.086373 3.872586 2.679997 4.959208 2.169586 5.972782 6.260166 6.690575 3.442349 1.094544 3.925375 2.189662 3.449846 6.581042 7.100838 7.775028 4.336808 0.000000 8.701165 10.392025 6.374386 5.926148 4.998748 9.117627 6.842190 4.680551 8.271535 3.442102 7.369743 9.075414 8.678749 2.172020 3.926482 1.095396 3.443926 2.180988 7.203522 10.151110 9.514990 2.514176 5.020761 0.000000 6.638952 8.841053 6.789897 4.956963 5.902739 7.590469 6.302462 4.660210 7.467257 3.441540 8.146328 8.735729 9.036016 3.926196 2.171976 3.444174 1.095273 2.180370 8.565257 9.609906 10.098892 5.021002 2.524424 4.349375 0.000000 8.545686 10.580017 7.467816 6.238902 6.249704 9.285228 7.456140 5.390390 8.810750 3.924955 8.695559 9.891294 9.841378 3.440163 3.440456 2.181252 2.180895 1.095672 8.807684 10.890157 10.813852 4.351790 4.357727 2.511803 2.512076 0.000000 C12H8N4O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.15399999999988 AuxInfo=1/0/N:18,16,17,13,14,15,12,11,10,9,8,7,4,5,3,6,1,2/E:(2,3)(5,6)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1/rA:26O1O1NN2N2NC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s3;s1s2;s3s4;s4s5;s6s7;s8;s3;s9;s11s12;s10;s10;s14;s15;s16s17;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9475516 0.2325633 0.1867325 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= 7750 NPrTT= 40872 LenC2= 6788 LenP2D= 22717. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 196 RedAO= T EigKep= 9.06D-04 NBF= 196 NBsUse= 196 1.00D-06 EigRej= -1.00D+00 NBFU= 196 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= 190 190 190 190 190 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -829.972515704093 -829.364687500892 0.607828203201 -830.133262084689 -0.768574583797 -830.325795416108 -0.192533331419 -830.306142047393 0.019653368715 -830.250624083363 0.055517964030 -830.373277734054 -0.122653650691 -830.377605169168 -0.004327435114 -830.377941889709 -0.000336720540 -830.378071880801 -0.000129991092 -830.378079743930 -0.000007863130 -830.377971189272 0.000108554659 -830.377970904674 0.000000284597 -830.377971427417 -0.000000522743 -830.377971388760 0.000000038657 -830.377971504827 -0.000000116068 -830.377971521247 -0.000000016420 -830.377971522095 -0.000000000848 -830.377971522086 0.000000000009 -830.377971522097 -0.000000000011 -830.377971522 20 8.266482249511e+02 -4.290847594221e+03 1.456425833232e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=190329581. IVT= 136522 IEndB= 136522 NGot= 939524096 MDV= 753017104 LenX= 753017104 LenY= 752978247 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= 19306 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 939523636 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=190201019. 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= 19306 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 1.03D-14 1.23D-09 XBig12= 1.22D+03 2.25D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 1.03D-14 1.23D-09 XBig12= 1.19D+03 1.19D+01. 78 vectors produced by pass 2 Test12= 1.03D-14 1.23D-09 XBig12= 3.12D+00 1.92D-01. 78 vectors produced by pass 3 Test12= 1.03D-14 1.23D-09 XBig12= 3.90D-03 7.16D-03. 70 vectors produced by pass 4 Test12= 1.03D-14 1.23D-09 XBig12= 1.48D-06 1.51D-04. 19 vectors produced by pass 5 Test12= 1.03D-14 1.23D-09 XBig12= 6.22D-11 6.43D-07. 2 vectors produced by pass 6 Test12= 1.03D-14 1.23D-09 XBig12= 5.52D-15 9.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 190.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 323.979 14.736 184.700 -0.001 0.012 61.566 686.879 41.413 447.479 0.002 0.034 92.969 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1452.800S 2018-03-14T22:46:55.000+01:00 -18.80465 -18.80186 -14.21789 -14.13624 -14.05680 -14.02171 -10.01678 -10.00218 -9.99920 -9.98678 -9.96533 -9.96067 -9.93250 -9.91871 -9.91746 -9.91669 -9.91517 -9.91403 -1.11350 -1.03030 -0.95771 -0.88353 -0.84638 -0.79157 -0.77723 -0.74869 -0.70138 -0.68528 -0.67722 -0.61940 -0.61164 -0.57928 -0.55581 -0.54249 -0.50921 -0.49493 -0.49129 -0.48054 -0.47868 -0.46219 -0.45694 -0.44024 -0.42206 -0.40690 -0.40368 -0.38813 -0.38429 -0.38039 -0.36370 -0.33492 -0.33027 -0.32041 -0.31070 -0.29997 -0.28335 -0.27010 -0.26196 -0.25064 -0.24458 -0.23570 -0.23197 -0.22461 -0.14924 -0.08931 -0.08890 -0.05702 -0.04501 0.00933 0.03159 0.05081 0.06306 0.08493 0.09819 0.09916 0.10525 0.11222 0.12157 0.12511 0.13170 0.13678 0.15732 0.16084 0.16916 0.18050 0.18979 0.19894 0.20227 0.20634 0.21877 0.21985 0.23007 0.23948 0.25305 0.25719 0.26085 0.27120 0.28561 0.28919 0.29724 0.30133 0.31828 0.32058 0.32534 0.32843 0.33957 0.34447 0.35214 0.35689 0.36020 0.36829 0.37190 0.37740 0.38389 0.38564 0.40269 0.40501 0.40722 0.41964 0.43477 0.44733 0.46963 0.47086 0.48583 0.49115 0.50118 0.52387 0.53001 0.54184 0.54316 0.54681 0.56204 0.56210 0.58087 0.59362 0.59947 0.60875 0.62065 0.63524 0.65813 0.66261 0.67638 0.68297 0.68542 0.71259 0.73737 0.73745 0.76850 0.80266 0.82183 0.85004 0.86410 0.89764 0.90162 0.91072 0.93561 0.94973 0.95799 0.98810 1.01689 1.03114 1.04947 1.06307 1.07635 1.11695 1.12781 1.16302 1.18814 1.22395 1.25664 1.27963 1.33835 1.37354 1.39035 1.47832 1.51271 1.53111 1.56266 1.74318 22.24406 22.37179 22.46567 22.49424 22.54685 22.55609 22.59269 22.61708 22.67251 22.67769 22.68881 22.76877 31.33793 31.38741 31.52593 31.56371 41.44616 41.54915 1-A. Mulliken charges: 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 O O N N N N C C C C C C C C C C C C H H H H H H H H -0.162536 -0.217770 -0.226645 -0.064316 -0.077963 0.031423 0.230968 0.002771 0.173549 0.306809 -0.200303 -0.266638 -0.195584 -0.352194 -0.373665 -0.230398 -0.227384 -0.229405 0.288009 0.299516 0.248651 0.261384 0.284737 0.230788 0.233645 0.232553 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O O N N N N C C C C C C C C C C C C -0.162536 -0.217770 -0.226645 -0.064316 -0.077963 0.031423 0.230968 0.002771 0.173549 0.306809 0.087706 0.032878 0.053067 -0.090810 -0.088928 0.000389 0.006261 0.003147 0.00000 -3.25675425e-01 2.23484416e+00 3.58528347e-04 3.23979304e+02 1.47356324e+01 1.84699805e+02 -6.77063844e-04 1.17569832e-02 6.15661963e+01 -3.6163 -0.0008 0.0002 0.0006 7.8704 12.9513 34.1240 45.3338 69.1497 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 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|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 34.0754 45.3161 69.1216 81.5422 131.2141 180.1937 184.0600 260.3997 280.9353 324.4375 334.9654 362.5357 404.3984 462.3451 464.4519 503.4773 543.1682 562.0188 606.3681 614.0014 648.1091 687.8915 691.4819 699.2834 706.9657 736.0593 748.4404 791.2034 797.9406 855.7279 864.8870 911.9188 926.8280 947.8970 951.5714 972.3766 989.4281 995.8147 1010.0839 1022.1459 1055.3868 1079.0895 1083.5375 1127.2844 1159.3080 1174.5090 1186.4573 1187.3470 1201.0095 1237.3956 1292.9736 1324.5886 1345.7489 1371.4386 1389.8342 1416.2934 1445.3090 1447.4982 1500.9926 1516.1427 1544.7624 1587.7790 1618.5093 1629.3415 3130.2073 3141.4729 3153.9927 3163.4066 3172.4476 3179.9927 3192.9754 3211.4091 14.5238 4.1441 5.7555 6.6638 8.2652 7.7364 5.1942 5.0818 7.5848 5.8214 6.4296 10.0582 2.8439 9.7345 4.6764 4.4402 8.4074 3.5403 8.1759 6.4536 5.9151 9.3017 7.7418 2.4861 2.6940 3.2922 10.4582 1.8798 1.8694 6.6828 1.2463 10.5507 1.3524 9.0490 1.4252 1.3420 6.2389 1.3763 1.3328 2.5334 2.3249 1.8296 2.3957 2.2537 4.4373 1.0562 1.1493 1.9782 4.8192 5.3969 2.6006 1.4229 2.5212 11.9957 9.4597 2.8270 2.3954 3.1472 3.9992 5.9931 6.3092 6.2622 6.3219 8.2472 1.0853 1.0888 1.0932 1.0965 1.1009 1.0892 1.0923 1.1005 0.0099 0.0050 0.0162 0.0261 0.0838 0.1480 0.1037 0.2030 0.3527 0.3610 0.4250 0.7789 0.2740 1.2260 0.5944 0.6632 1.4614 0.6589 1.7712 1.4335 1.4639 2.5933 2.1810 0.7163 0.7933 1.0509 3.4516 0.6933 0.7013 2.8832 0.5493 5.1695 0.6845 4.7904 0.7604 0.7476 3.5986 0.8041 0.8012 1.5595 1.5257 1.2553 1.6571 1.6874 3.5137 0.8584 0.9532 1.6431 4.0956 4.8687 2.5616 1.4710 2.6902 13.2931 10.7659 3.3411 2.9481 3.8852 5.3086 8.1167 8.8705 9.3015 9.7572 12.8997 6.2653 6.3306 6.4073 6.4651 6.5282 6.4893 6.5614 6.6872 0.0066 0.4388 4.1283 1.6087 0.2211 0.8305 0.0596 0.0761 0.7519 1.2222 2.0189 0.4923 0.0000 1.8754 0.5735 7.2450 0.4331 4.5446 2.4531 0.0169 0.0677 12.5541 7.8860 31.0569 23.3156 71.0488 24.8011 0.8767 67.5935 10.0104 0.0352 10.2463 0.1542 12.1732 5.6092 3.1029 1.0739 0.0051 0.6708 13.8724 1.8229 22.5248 18.2266 51.6883 138.6119 0.2133 45.2610 21.3293 295.0130 10.7455 44.4741 4.2312 3.6191 69.0057 4.9175 215.2165 17.8567 116.2361 48.2472 91.7446 11.2822 0.6419 66.7710 15.8575 0.2726 10.3300 17.8362 13.1059 27.7704 4.7524 5.3280 0.1665 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.65 0.00 0.00 -0.66 0.00 0.00 0.08 0.00 0.00 0.04 0.00 0.00 0.08 0.00 0.00 -0.01 0.00 0.00 0.06 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.08 0.00 0.00 -0.12 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.14 0.00 0.00 -0.09 0.00 0.00 -0.17 0.00 0.00 0.13 0.00 0.00 0.08 0.00 0.00 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