Gaussian 09 GINC-KIMIK2063 CBGUSER 000221597 EM64L-G09RevD.01 4-Dec-2017 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 234.16829999999987 0 1 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,8,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1NN2NCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s5;s6;s1s9;s1s3s6;s2;s7s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16900.inp" -scrdir="/scratch/" chk=000221597.chk nprocshared=4 mem=3GB #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 000221597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 12 12 13 14 14 15 16 10 11 12 15 11 8 8 7 9 11 13 15 10 17 18 19 20 13 14 21 16 22 16 23 1.8182 1.7965 1.4028 1.4067 1.1887 1.2207 1.2163 1.3445 1.5013 1.4358 1.3089 1.4526 1.5239 1.1153 1.1159 1.1075 1.1082 1.4526 1.3832 1.0995 1.4285 1.0785 1.3807 1.0795 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 12 7 7 9 6 4 4 5 6 6 6 10 10 17 1 1 1 9 9 19 1 1 3 2 2 13 7 7 12 12 12 16 2 2 8 14 14 15 1 2 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 15 9 11 11 13 5 15 15 10 17 18 17 18 18 9 19 20 19 20 20 3 6 6 13 14 14 12 21 21 16 22 22 8 16 16 15 23 23 96.697 104.4143 124.7074 117.4691 117.8061 122.7454 125.9032 116.2324 117.8645 109.7387 109.2298 108.8352 110.5586 110.9677 107.4544 107.249 109.2934 109.218 111.9816 112.1127 106.9515 124.4503 107.2026 128.3463 112.7374 110.8965 136.3661 116.6728 128.4179 114.9092 107.0331 126.4759 126.491 114.6975 111.4006 133.9019 106.2556 126.7359 127.0085 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 15 15 12 12 9 11 7 7 7 11 11 11 7 7 9 9 6 6 4 4 5 5 6 6 6 17 17 17 18 18 18 2 2 14 14 2 2 13 13 12 12 22 22 2 2 8 8 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 11 11 12 12 15 15 7 7 9 9 9 9 9 9 11 11 11 11 13 13 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 9 19 20 3 6 13 14 8 16 13 13 10 17 18 10 17 18 1 3 1 3 12 21 2 16 2 16 1 19 20 1 19 20 1 19 20 7 21 7 21 16 22 16 22 15 23 15 23 14 23 14 23 -9.4301 -131.0276 112.282 -176.1658 4.1174 179.9678 0.0006 179.9963 -0.0028 0.1979 -178.2522 171.6173 50.2653 -66.7759 -9.9373 -131.2893 111.6695 -178.6807 1.6171 2.7597 -176.9425 -179.7668 0.2454 179.9845 -0.0167 -0.0227 179.9761 11.8602 131.7555 -108.0199 132.4103 -107.6944 12.5302 -108.4598 11.4355 131.6602 179.4845 -0.5261 -0.5599 179.4295 0.0017 179.9882 -179.9545 0.0321 -0.0033 179.9936 -179.9898 0.007 0.0038 -179.9931 -179.9951 0.0081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 138 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 23 23 23 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= 6555 NPrTT= 33767 LenC2= 5496 LenP2D= 18165. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00164 0.00773 0.00866 0.00996 0.01388 0.01638 0.01771 0.01843 0.01956 0.02072 0.02142 0.02160 0.02310 0.03603 0.03896 0.04377 0.05225 0.05532 0.05832 0.08664 0.09469 0.09890 0.10941 0.12022 0.14657 0.15782 0.16005 0.19411 0.21007 0.22083 0.22707 0.23239 0.24312 0.24914 0.24986 0.25010 0.25052 0.25440 0.25588 0.26396 0.29234 0.29385 0.31569 0.31982 0.32084 0.32783 0.32859 0.33865 0.36042 0.36118 0.36236 0.37764 0.39015 0.39174 0.40818 0.43310 0.46514 0.48376 0.56755 0.65984 0.77854 0.96241 1.03794 RFO step: Lambda=-3.84800842D-07. 1 2 0.00116192 0.00000095 0.00001221 0.00001220 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 3.57740 3.52866 2.66897 2.64387 2.33754 2.45764 2.44478 2.58993 2.80704 2.70152 2.50131 2.70649 2.91172 2.08867 2.09377 2.07642 2.07859 2.72715 2.65362 2.08149 2.70016 2.05460 2.63543 2.05371 1.59195 1.84296 2.18953 2.02606 2.05886 2.08886 2.18584 2.02298 2.07436 1.87684 1.91233 1.91075 1.92018 1.94785 1.89573 1.85756 1.89274 1.88562 1.94818 1.95289 1.92366 2.18273 1.89244 2.20778 2.01520 1.91439 2.35359 2.05944 2.19948 2.02424 1.87123 2.17948 2.23247 2.05949 1.93832 2.28537 1.85787 2.23724 2.18807 -0.42067 -2.51893 1.67935 -2.96017 0.20350 3.13853 -0.00027 -3.14151 -0.00014 -0.00693 -3.00338 2.87556 0.78885 -1.28843 -0.41364 -2.50035 1.70555 3.09536 -0.02374 0.08757 -3.03154 -3.13280 0.01754 3.14150 0.00017 -0.00042 3.14144 0.52357 2.58563 -1.53247 2.60527 -1.61585 0.54923 -1.57225 0.48981 2.65489 -3.14054 -0.00682 -0.00266 3.13106 0.00056 3.14030 -3.13747 0.00227 -0.00063 3.14080 -3.14029 0.00113 0.00048 -3.14095 -3.14137 0.00039 0.00003 -0.00001 0.00010 -0.00010 0.00004 0.00008 0.00003 0.00008 0.00001 -0.00005 0.00018 -0.00004 -0.00004 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00005 -0.00005 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00004 0.00032 -0.00002 0.00003 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00003 0.00000 -0.00005 0.00003 0.00002 -0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00002 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00003 -0.00006 0.00009 -0.00003 -0.00002 0.00001 0.00017 -0.00008 -0.00007 0.00011 0.00002 0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00004 0.00005 -0.00006 0.00000 0.00003 0.00000 0.00005 -0.00013 0.00003 0.00015 -0.00013 -0.00006 0.00054 0.00000 -0.00005 0.00005 -0.00010 -0.00013 0.00022 0.00008 -0.00002 -0.00006 0.00005 0.00009 0.00014 -0.00006 -0.00013 -0.00007 0.00008 0.00011 -0.00018 0.00005 -0.00004 -0.00001 0.00007 0.00004 -0.00011 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 -0.00002 0.00006 -0.00004 0.00019 0.00018 0.00014 -0.00009 -0.00016 -0.00002 0.00005 0.00005 0.00008 -0.00049 -0.00029 0.00030 0.00033 0.00034 0.00010 0.00013 0.00015 -0.00008 -0.00016 0.00007 0.00000 0.00047 -0.00085 -0.00019 -0.00022 0.00019 0.00015 -0.00016 -0.00005 -0.00029 -0.00034 -0.00023 -0.00046 -0.00036 -0.00025 -0.00049 -0.00054 0.00066 -0.00062 0.00057 -0.00015 -0.00010 -0.00007 -0.00002 0.00019 0.00002 0.00014 -0.00003 -0.00017 0.00000 -0.00014 0.00003 0.00025 0.00025 0.00027 -0.00033 0.00014 0.00022 0.00014 -0.00007 0.00012 0.00001 0.00010 -0.00020 -0.00019 0.00002 0.00001 -0.00003 0.00001 -0.00010 -0.00011 -0.00003 0.00000 -0.00008 0.00000 -0.00011 -0.00023 -0.00006 -0.00007 0.00032 -0.00019 0.00016 -0.00014 0.00020 -0.00006 -0.00011 0.00002 -0.00002 -0.00031 0.00023 0.00018 -0.00055 -0.00025 -0.00018 0.00014 0.00045 0.00033 -0.00020 -0.00017 0.00035 -0.00007 -0.00002 0.00009 -0.00003 -0.00015 0.00018 0.00000 0.00005 -0.00004 0.00000 0.00013 -0.00012 -0.00004 -0.00016 0.00020 -0.00214 -0.00186 -0.00201 0.00082 0.00168 -0.00030 -0.00036 0.00033 0.00059 0.00041 -0.00006 -0.00145 -0.00103 -0.00126 -0.00095 -0.00052 -0.00075 -0.00034 0.00055 -0.00078 0.00011 0.00041 0.00005 0.00010 -0.00022 0.00018 -0.00014 0.00208 0.00152 0.00240 0.00187 0.00130 0.00218 0.00204 0.00148 0.00236 -0.00046 -0.00013 -0.00037 -0.00004 0.00001 0.00014 -0.00007 0.00006 0.00034 -0.00002 0.00021 -0.00015 -0.00059 -0.00024 -0.00028 0.00007 0.00024 0.00020 0.00021 -0.00024 0.00011 0.00021 0.00015 0.00010 0.00005 -0.00007 0.00021 -0.00018 -0.00017 -0.00001 0.00003 -0.00003 -0.00001 -0.00006 -0.00006 -0.00008 0.00000 -0.00004 0.00000 -0.00005 -0.00032 -0.00003 0.00008 0.00017 -0.00021 0.00070 -0.00014 0.00015 -0.00001 -0.00014 -0.00013 0.00018 -0.00025 0.00019 0.00014 -0.00043 -0.00018 -0.00007 0.00006 0.00031 0.00027 -0.00013 -0.00004 0.00016 -0.00002 -0.00006 0.00008 0.00005 -0.00011 0.00007 0.00004 0.00001 -0.00005 0.00003 0.00011 -0.00014 -0.00006 -0.00010 0.00016 -0.00196 -0.00169 -0.00187 0.00073 0.00154 -0.00031 -0.00031 0.00038 0.00067 -0.00008 -0.00035 -0.00116 -0.00071 -0.00091 -0.00086 -0.00040 -0.00060 -0.00043 0.00039 -0.00071 0.00012 0.00088 -0.00081 -0.00008 -0.00044 0.00037 0.00001 0.00192 0.00147 0.00210 0.00154 0.00109 0.00172 0.00167 0.00123 0.00185 -0.00099 0.00053 -0.00099 0.00053 -0.00013 0.00004 -0.00014 0.00004 0.00053 0.00000 0.00035 -0.00018 -0.00075 -0.00024 -0.00042 0.00010 3.57764 3.52886 2.66918 2.64362 2.33766 2.45784 2.44493 2.59003 2.80709 2.70145 2.50152 2.70631 2.91155 2.08866 2.09379 2.07638 2.07858 2.72708 2.65356 2.08141 2.70016 2.05456 2.63543 2.05366 1.59163 1.84293 2.18961 2.02623 2.05865 2.08956 2.18570 2.02313 2.07435 1.87670 1.91220 1.91093 1.91994 1.94805 1.89587 1.85713 1.89256 1.88555 1.94823 1.95320 1.92392 2.18259 1.89240 2.20794 2.01518 1.91434 2.35366 2.05949 2.19937 2.02431 1.87127 2.17950 2.23241 2.05952 1.93843 2.28524 1.85781 2.23715 2.18823 -0.42263 -2.52062 1.67748 -2.95944 0.20504 3.13821 -0.00058 -3.14114 0.00053 -0.00702 -3.00373 2.87440 0.78815 -1.28933 -0.41450 -2.50075 1.70495 3.09493 -0.02335 0.08686 -3.03142 -3.13192 0.01673 3.14141 -0.00027 -0.00005 3.14145 0.52549 2.58711 -1.53037 2.60681 -1.61476 0.55094 -1.57058 0.49104 2.65674 -3.14154 -0.00630 -0.00366 3.13158 0.00043 3.14034 -3.13761 0.00231 -0.00009 3.14080 -3.13994 0.00095 -0.00028 -3.14119 3.14140 0.00049 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000325 0.000044 0.004857 0.001162 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.003226e-07 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 1 1 2 2 3 4 5 6 6 6 7 8 9 9 9 10 10 12 12 13 14 14 15 16 10 11 12 15 11 8 8 7 9 11 13 15 10 17 18 19 20 13 14 21 16 22 16 23 1.8931 1.8673 1.4124 1.3991 1.237 1.3005 1.2937 1.3705 1.4854 1.4296 1.3236 1.4322 1.5408 1.1053 1.108 1.0988 1.0999 1.4431 1.4042 1.1015 1.4289 1.0872 1.3946 1.0868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 12 7 7 9 6 4 4 5 6 6 6 10 10 17 1 1 1 9 9 19 1 1 3 2 2 13 7 7 12 12 12 16 2 2 8 14 14 15 1 2 6 6 6 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 15 9 11 11 13 5 15 15 10 17 18 17 18 18 9 19 20 19 20 20 3 6 6 13 14 14 12 21 21 16 22 22 8 16 16 15 23 23 91.2121 105.5939 125.451 116.0847 117.9641 119.683 125.2395 115.9083 118.8522 107.5353 109.5686 109.4777 110.0185 111.6036 108.6175 106.4304 108.4463 108.0381 111.6223 111.8925 110.2173 125.061 108.4289 126.4965 115.4624 109.6866 134.8507 117.9972 126.0207 115.9804 107.2138 124.8753 127.9108 118.0002 111.0575 130.9423 106.4482 128.1845 125.3673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-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 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 11 11 11 10 10 15 15 12 12 9 11 7 7 7 11 11 11 7 7 9 9 6 6 4 4 5 5 6 6 6 17 17 17 18 18 18 2 2 14 14 2 2 13 13 12 12 22 22 2 2 8 1 1 1 1 1 2 2 2 2 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 10 10 10 11 11 12 12 15 15 7 7 9 9 9 9 9 9 11 11 11 11 13 13 15 15 15 15 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 9 19 20 3 6 13 14 8 16 13 13 10 17 18 10 17 18 1 3 1 3 12 21 2 16 2 16 1 19 20 1 19 20 1 19 20 7 21 7 21 16 22 16 22 15 23 15 23 14 23 14 -24.1027 -144.3242 96.2199 -169.6053 11.6599 179.8244 -0.0154 -179.9955 -0.0079 -0.3972 -172.081 164.7577 45.198 -73.8215 -23.6998 -143.2596 97.721 177.3513 -1.3605 5.0173 -173.6945 -179.4961 1.0051 179.9944 0.0098 -0.0243 179.9911 29.9983 148.146 -87.8042 149.2709 -92.5814 31.4684 -90.0836 28.0641 152.114 -179.9399 -0.3908 -0.1527 179.3964 0.0322 179.9262 -179.7638 0.1302 -0.0359 179.9545 -179.9256 0.0647 0.0274 -179.9633 180.0129 -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 0 234.16829999999987 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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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74106 1.22732 0.97784 1.00771 1.09022 0.82762 1.79695 1.78986 1.80980 0.21044 0.21168 0.20887 0.68891 0.59821 0.84772 0.54005 0.26615 0.88539 1.13242 0.85919 0.96318 0.89287 0.99210 1.19693 1.22536 0.18460 0.33783 0.44659 1.13247 0.85917 0.98269 0.81291 1.28593 1.08161 1.03892 0.37887 0.17043 0.34126 1.13261 0.85893 0.98254 0.90975 1.06504 1.22185 1.06092 0.25139 0.34777 0.35842 1.13261 0.85890 0.98408 0.90789 1.37774 0.91837 1.05065 0.42759 0.16226 0.35335 1.15925 0.83102 0.83217 0.67327 0.91691 0.95011 1.18445 0.12517 0.09959 0.41184 1.15977 0.83025 0.89499 0.74452 0.86002 1.18407 0.86293 -0.10876 0.23367 0.26024 1.15945 0.83059 0.89928 0.53868 1.00813 0.98531 1.00674 0.14284 0.07142 0.29130 1.17429 0.81433 0.73263 0.60978 0.89822 0.77210 0.96725 0.03906 0.05386 0.20113 1.17420 0.81424 0.71261 0.81382 0.85833 0.86754 0.96994 0.09672 0.12149 0.31895 1.17445 0.81423 0.79527 0.34051 0.87349 0.88809 0.78310 0.15868 0.06670 0.18398 1.17447 0.81389 0.78202 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AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,8,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1NN2NCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s5;s6;s1s9;s1s3s6;s2;s7s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.409942 0.000000 2.769578 6.312447 0.000000 10.862886 3.584097 9.337296 0.000000 9.989630 2.715254 9.025361 2.303626 0.000000 2.686677 4.744059 2.382719 8.183596 7.370528 0.000000 3.985931 3.620860 2.778136 6.917692 6.322738 1.370532 0.000000 9.821348 2.426948 8.519381 1.300525 1.293722 7.146360 5.951286 0.000000 2.758251 5.106681 3.673385 8.683493 7.490302 1.485423 2.538980 7.522098 0.000000 1.893079 6.604897 3.902634 10.173244 8.976903 2.441264 3.755394 9.019480 1.540816 0.000000 1.867286 5.978057 1.236974 9.272635 8.659265 1.429582 2.375932 8.322859 2.498342 2.687016 0.000000 6.317814 1.412356 4.958312 4.551010 4.097652 3.641022 2.372359 3.591421 4.331288 5.775844 4.741529 0.000000 5.001834 2.414533 4.096054 5.893640 5.066177 2.329603 1.323638 4.821765 2.888191 4.345108 3.597586 1.443144 0.000000 6.997640 2.302792 5.121731 4.273788 4.558494 4.429917 3.059757 3.675397 5.409362 6.759158 5.239759 1.404233 2.629254 0.000000 8.546437 1.399074 7.113215 2.317385 2.348015 5.866329 4.610984 1.432211 6.405159 7.888148 6.975538 2.239312 3.581634 2.261645 0.000000 8.374396 2.303141 6.547317 2.916658 3.688399 5.757685 4.400820 2.571753 6.594592 8.007627 6.647447 2.280589 3.714262 1.428862 1.394608 0.000000 3.693585 4.666037 4.446115 8.221913 6.887953 2.127888 2.778086 7.021992 1.105275 2.182136 3.341706 4.097003 2.725167 5.295020 6.005707 6.352933 0.000000 3.245766 5.103540 4.170705 8.646427 7.356358 2.128766 2.951111 7.463150 1.107974 2.204277 3.068646 4.463678 3.083828 5.598942 6.419233 6.704083 1.797541 0.000000 2.471324 7.229937 4.799524 10.813749 9.459846 3.351878 4.633851 9.616431 2.197540 1.098792 3.596200 6.525182 5.082314 7.592534 8.562637 8.790681 2.760205 2.405652 0.000000 2.466410 6.893221 4.317964 10.411404 9.218354 2.947856 4.152040 9.267674 2.201787 1.099944 3.188963 6.089082 4.710898 7.048678 8.155277 8.275490 2.395364 3.086390 1.803488 0.000000 5.146838 2.548856 4.810775 6.130054 4.888817 2.667046 2.163343 4.932599 2.611015 4.118680 4.075147 2.165317 1.101477 3.527889 3.911489 4.386083 2.191371 2.654394 4.686692 4.489982 0.000000 6.685933 3.345863 4.493368 5.182232 5.638957 4.316634 2.998142 4.709783 5.518715 6.730461 4.845244 2.213581 3.046531 1.087247 3.320918 2.265575 5.564140 5.791558 7.630976 7.017282 4.092157 0.000000 9.257492 3.344651 7.240966 2.818335 4.227875 6.695940 5.326482 2.968630 7.616151 9.000061 7.476559 3.339478 4.754822 2.267744 2.209197 1.086777 7.403585 7.737458 9.810264 9.254565 5.467036 2.768746 0.000000 1.6573023 0.1561289 0.1432475 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= 170 170 170 171 171 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 6555 NPrTT= 33767 LenC2= 5479 LenP2D= 18056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1170.65752350626 -1170.31149843876 0.346025067502 -1170.95839157522 -0.646893136460 -1170.98872690650 -0.030335331275 -1171.03025798714 -0.041531080646 -1171.06900235077 -0.038744363629 -1171.07860132531 -0.009598974537 -1171.07981807170 -0.001216746393 -1171.07986356139 -0.000045489691 -1171.07989322614 -0.000029664753 -1171.07999290159 -0.000099675450 -1171.07999069499 0.000002206606 -1171.07999333924 -0.000002644248 -1171.07999326121 0.000000078030 -1171.07999338983 -0.000000128620 -1171.07999342656 -0.000000036732 -1171.07999342789 -0.000000001332 -1171.07999342811 -0.000000000217 -1171.07999342811 -0.000000000001 -1171.07999342810 0.000000000012 -1171.07999343 20 1.167783682645e+03 -4.989078296496e+03 1.532840074611e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.85152827e+00 1.13108271e+00 -1.42609715e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.040296636 -0.010889033 0.002715915 0.008617407 -0.007904817 0.000294370 0.009262502 -0.080981446 0.005423826 0.081363648 -0.061057587 0.002096873 -0.003434993 0.101811418 -0.002002070 -0.007749930 0.015009090 -0.002659981 -0.001615580 -0.013512838 0.000836803 -0.068430233 -0.040196660 -0.000004841 0.021217094 0.002623257 0.004241934 -0.004371887 0.023862179 -0.007632014 0.008693734 0.072857248 -0.004913796 -0.017015692 0.019642421 -0.000582178 0.011541287 -0.002800946 0.000258865 0.004058516 -0.009191352 0.000167771 -0.002048311 0.012656883 -0.000253435 0.000622895 -0.002648737 0.000059502 -0.001691680 -0.003810619 0.003984541 -0.000083707 -0.003321114 -0.004086194 0.003110023 -0.004069330 -0.001367233 0.002166395 -0.003227647 0.003223334 -0.003585651 0.001710310 0.000062095 -0.005074903 -0.003598741 0.000017713 0.004745702 -0.002961938 0.000118199 0.101811418 0.025220820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1171.10518841596 -1171.10527062883 -0.000082212875 -1171.10526850941 0.000002119427 -1171.10527182339 -0.000003313980 -1171.10532331765 -0.000051494261 -1171.10532201911 0.000001298534 -1171.10532346946 -0.000001450349 -1171.10532341889 0.000000050575 -1171.10532360452 -0.000000185637 -1171.10532362051 -0.000000015987 -1171.10532362060 -0.000000000091 -1171.10532362075 -0.000000000148 -1171.10532362076 -0.000000000005 -1171.10532362 13 1.166825073919e+03 -4.960572771501e+03 1.519211541051e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=141853835. IVT= 120152 IEndB= 120152 NGot= 402653184 MDV= 263863502 LenX= 263863502 LenY= 263829937 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= 16653 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.126764 -18.877565 -18.801560 -18.799722 -18.787580 -14.219368 -14.116801 -14.084794 -10.054031 -10.032234 -10.014294 -9.996400 -9.986598 -9.976198 -9.960952 -9.951102 -7.727896 -5.750521 -5.746614 -5.737344 -1.113998 -1.068725 -1.015717 -0.971921 -0.954371 -0.850796 -0.786769 -0.781004 -0.754537 -0.713157 -0.688336 -0.628304 -0.603849 -0.588717 -0.536135 -0.524490 -0.511772 -0.500382 -0.491157 -0.483946 -0.471229 -0.444366 -0.438539 -0.431582 -0.424547 -0.416530 -0.409338 -0.403435 -0.392829 -0.386796 -0.369636 -0.358678 -0.333924 -0.296723 -0.284837 -0.272504 -0.266031 -0.259196 -0.254807 -0.244461 -0.240363 -0.224707 -0.148892 -0.107159 -0.053411 -0.046458 -0.026140 -0.012590 0.011990 0.029424 0.047261 0.049948 0.067890 0.071789 0.088261 0.101954 0.104509 0.109454 0.119081 0.122019 0.149784 0.151295 0.176717 0.186550 0.196357 0.200313 0.201836 0.219350 0.227428 0.234635 0.241691 0.258440 0.260615 0.269321 0.277522 0.291729 0.301155 0.302273 0.310130 0.315942 0.324658 0.338973 0.348697 0.357415 0.371136 0.384363 0.393627 0.402259 0.417047 0.435428 0.445148 0.459954 0.484202 0.499940 0.517799 0.528475 0.537577 0.547315 0.551328 0.556531 0.568322 0.577586 0.606512 0.612996 0.617744 0.643779 0.664008 0.681077 0.686294 0.711765 0.731932 0.739705 0.743055 0.763101 0.784136 0.798974 0.820806 0.826540 0.854341 0.867576 0.879355 0.893450 0.904839 0.926253 0.958075 0.972449 0.989097 1.012516 1.065714 1.107505 1.131613 1.151040 1.182063 1.224684 1.302912 1.327333 1.349060 1.476598 1.560081 1.611759 1.705313 1.732054 5.084990 5.100267 5.158979 7.352398 22.262272 22.346216 22.386283 22.460936 22.515046 22.563690 22.622401 22.683984 31.329760 31.364413 31.489191 41.448265 41.472018 41.493621 41.545181 191.597495 121.096000 29.115343 29.117021 29.117261 29.116804 22.046923 22.046349 22.046686 15.957558 15.954970 15.955268 15.958119 15.953752 15.956579 15.954918 15.954696 18.392444 17.454131 17.459234 17.472748 2.450146 2.520794 2.280752 2.431650 2.804198 1.862341 1.961766 1.806183 1.943726 1.936951 2.001286 1.794127 1.672702 2.015629 1.539263 2.007575 1.636576 1.931431 1.198720 1.601487 1.910397 2.424012 1.714540 1.673530 1.468143 1.429199 1.647173 1.458803 1.847826 1.730738 2.297874 1.576309 1.912137 1.630804 1.621940 1.925124 2.460179 2.417902 2.353358 2.026778 2.569988 1.791673 2.403613 2.019283 2.204653 2.152852 2.116961 2.613093 1.749267 2.692518 1.362093 1.812725 1.995480 2.742773 2.012231 1.948565 1.563242 1.482953 1.745272 1.645364 1.610694 2.162190 1.239390 1.953843 2.082430 1.835141 1.764913 1.474413 2.250212 1.333461 1.528791 1.416015 1.750794 2.211387 1.929117 1.435998 1.783333 2.034495 1.371948 1.379428 1.737202 2.403978 1.874648 1.670871 1.853631 2.202206 2.100425 2.411712 1.733539 2.347030 2.759514 2.956647 3.178949 2.319798 2.200037 2.450674 2.256587 2.362958 2.532520 2.328108 2.598826 2.581195 2.483027 2.325365 2.481506 2.581684 2.348694 2.363683 2.538066 2.552781 2.351526 2.499618 2.478164 2.536073 2.441844 2.584853 2.696057 2.633658 2.803524 2.939372 2.927154 2.620913 2.693133 2.842343 2.976993 2.761772 2.824149 2.589622 2.873615 2.838071 2.742467 2.642583 2.865331 3.164046 3.333050 3.537252 3.336915 3.939326 4.931761 5.057607 5.418434 5.346274 13.840437 13.887102 13.873685 29.735362 57.408031 57.399239 57.406374 57.409833 57.403824 57.381805 57.392154 57.386080 80.067060 80.096021 80.045806 105.851777 105.843337 105.846241 105.839150 495.179197 1.166825073919D+03 PT1836S Mon Dec 4 19:28:18 2017 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 S O O O O N N N C C C C C C C C H H H H H H H 0.274191 -0.231082 -0.084264 -0.189206 -0.173446 -0.183787 0.078304 0.066254 -0.262639 -0.747850 -0.078505 0.364831 -0.369255 -0.322596 0.232162 -0.307160 0.252590 0.259985 0.287913 0.292503 0.248169 0.299247 0.293642 0.00000 -14.21937 -14.11680 -14.08479 -10.05403 -10.03223 -10.01429 -9.99640 -9.98660 -9.97620 -9.96095 -9.95110 -7.72790 -5.75052 -5.74661 -5.73734 -1.11400 -1.06873 -1.01572 -0.97192 -0.95437 -0.85080 -0.78677 -0.78100 -0.75454 -0.71316 -0.68834 -0.62830 -0.60385 -0.58872 -0.53613 -0.52449 -0.51177 -0.50038 -0.49116 -0.48395 -0.47123 -0.44437 -0.43854 -0.43158 -0.42455 -0.41653 -0.40934 -0.40344 -0.39283 -0.38680 -0.36964 -0.35868 -0.33392 -0.29672 -0.28484 -0.27250 -0.26603 -0.25920 -0.25481 -0.24446 -0.24036 -0.22471 -0.14889 -0.10716 -0.05341 -0.04646 -0.02614 -0.01259 0.01199 0.02942 0.04726 0.04995 0.06789 0.07179 0.08826 0.10195 0.10451 0.10945 0.11908 0.12202 0.14978 0.15129 0.17672 0.18655 0.19636 0.20031 0.20184 0.21935 0.22743 0.23463 0.24169 0.25844 0.26062 0.26932 0.27752 0.29173 0.30115 0.30227 0.31013 0.31594 0.32466 0.33897 0.34870 0.35742 0.37114 0.38436 0.39363 0.40226 0.41705 0.43543 0.44515 0.45995 0.48420 0.49994 0.51780 0.52847 0.53758 0.54732 0.55133 0.55653 0.56832 0.57759 0.60651 0.61300 0.61774 0.64378 0.66401 0.68108 0.68629 0.71177 0.73193 0.73970 0.74305 0.76310 0.78414 0.79897 0.82081 0.82654 0.85434 0.86758 0.87935 0.89345 0.90484 0.92625 0.95807 0.97245 0.98910 1.01252 1.06571 1.10751 1.13161 1.15104 1.18206 1.22468 1.30291 1.32733 1.34906 1.47660 1.56008 1.61176 1.70531 1.73205 5.08499 5.10027 5.15898 7.35240 22.26227 22.34622 22.38628 22.46094 22.51505 22.56369 22.62240 22.68398 31.32976 31.36441 31.48919 41.44827 41.47202 41.49362 41.54518 191.59750 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 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5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74111 1.22725 0.97886 1.00717 1.09479 0.85138 1.79527 1.79000 1.80872 0.21121 0.21202 0.20936 0.65984 0.59342 0.82975 0.55553 0.33812 0.86757 1.13241 0.85921 0.96226 0.89032 0.98595 1.20284 1.22629 0.17790 0.34160 0.44395 1.13257 0.85909 0.98615 0.83941 1.28426 1.04786 1.03336 0.39557 0.19051 0.35689 1.13278 0.85881 0.99212 0.93546 1.05007 1.16722 1.06077 0.28721 0.35107 0.38023 1.13279 0.85879 0.99386 0.93425 1.37229 0.85867 1.04570 0.45261 0.18001 0.37268 1.15927 0.83102 0.83394 0.67276 0.91356 0.95322 1.17861 0.11237 0.08675 0.40849 1.15989 0.83013 0.90249 0.77555 0.84521 1.16453 0.85712 -0.08736 0.22872 0.26077 1.15960 0.83055 0.89039 0.62861 0.98243 0.95918 0.98872 0.13697 0.06117 0.31195 1.17429 0.81431 0.73448 0.61438 0.90108 0.77307 0.96854 0.04597 0.05138 0.20137 1.17429 0.81422 0.71487 0.81330 0.83736 0.86295 0.95397 0.09377 0.15617 0.29242 1.17457 0.81424 0.78937 0.38995 0.85083 0.86700 0.76199 0.14488 0.06492 0.18928 1.17448 0.81391 0.78060 0.35502 0.82374 0.85758 0.84109 -0.13771 -0.07215 0.20465 1.17428 0.81418 0.76000 0.52641 0.87458 0.94116 0.81431 -0.01865 0.20941 0.24317 1.17434 0.81419 0.75551 0.52632 0.90734 0.93198 0.79054 0.06837 0.11038 0.22871 1.17434 0.81413 0.77862 0.24555 0.74363 0.87014 0.92709 -0.06935 0.03841 0.20405 1.17438 0.81417 0.76012 0.50983 0.92839 0.92480 0.76547 0.07642 0.12337 0.22260 0.51065 0.23971 0.50909 0.22503 0.50787 0.21190 0.50986 0.19588 0.50874 0.24689 0.50476 0.19844 0.50399 0.20025 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 S O O O O N N N C C C C C C C C H H H H H H H 0.228646 -0.222739 -0.125685 -0.215757 -0.201633 -0.149974 0.062953 0.050413 -0.278875 -0.713340 -0.047037 0.358768 -0.338847 -0.307690 0.273404 -0.299550 0.249640 0.265878 0.280234 0.294264 0.244369 0.296802 0.295755 0.00000 -1.98505728e+00 1.14014197e+00 -2.84921007e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.0455 2.8980 -0.7242 5.8634 -133.3629 -96.5962 -97.4647 -31.6355 2.1127 -0.8416 -24.2216 12.5451 11.6765 -31.6355 2.1127 -0.8416 -55.6704 -0.3899 22.0843 28.5785 32.7331 -4.4785 40.8568 3.2446 4.6290 4.4724 -9270.4475 -809.8967 -122.2776 -324.9764 3.5111 -67.6197 19.1183 -24.7302 11.0727 -1458.7202 -1302.8777 -158.4405 -17.3161 -8.2246 38.0045 0 -1171.1053236 7.547E-9 6.723E-5 -18.0081778,9.3269543,8.6812235,-23.5202213,1.5707171,-0.6256997 C01 [X(C8H7N3O4S1)] -1.9850573 1.140142 -0.284921 @ -0.000019206 -0.000038656 0.000063773 0.000171057 0.000017148 -0.000027954 -0.000024213 -0.000038052 0.000042804 0.000077099 -0.000028133 0.000010668 0.000006497 0.000029189 0.000008732 -0.000100055 -0.000134081 -0.000001139 -0.000103099 0.000087888 -0.000022822 -0.000110721 -0.000037231 -0.000040572 -0.000102139 -0.000023781 0.000078166 0.000095819 0.000072698 -0.000080931 0.000047358 0.000103414 -0.000104162 -0.000096413 -0.000124833 -0.000043586 0.000238126 0.000052230 0.000110980 -0.000027681 0.000053739 0.000031989 -0.000100908 0.000085240 0.000044493 0.000087820 -0.000001768 -0.000042849 -0.000013837 -0.000010466 -0.000018445 0.000012194 0.000014417 0.000009790 -0.000004460 -0.000019179 0.000009499 -0.000020127 -0.000018208 0.000005125 -0.000001651 -0.000047795 -0.000037999 0.000020822 0.000008469 0.000005276 -0.000032284 -0.000002250 -0.000000835 234.16829999999987 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,8,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1NN2NCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s5;s6;s1s9;s1s3s6;s2;s7s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000221597 EM64L-G09RevD.01 4-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H7N3O4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.16829999999987 0 1 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,8,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1NN2NCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s5;s6;s1s9;s1s3s6;s2;s7s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17541.inp" -scrdir="/scratch/" chk=000221597-Freq.chk nprocshared=4 mem=3GB #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 000221597 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000228 0.000068 0.017326 0.006077 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.111220e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1103.4308244850 182 424 182 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 23 23 23 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 0 234.16829999999987 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,8,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1NN2NCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s5;s6;s1s9;s1s3s6;s2;s7s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.409942 0.000000 2.769578 6.312447 0.000000 10.862886 3.584098 9.337296 0.000000 9.989630 2.715255 9.025362 2.303626 0.000000 2.686676 4.744058 2.382720 8.183597 7.370529 0.000000 3.985932 3.620859 2.778137 6.917692 6.322738 1.370533 0.000000 9.821348 2.426948 8.519381 1.300525 1.293723 7.146360 5.951286 0.000000 2.758251 5.106681 3.673385 8.683493 7.490303 1.485423 2.538981 7.522099 0.000000 1.893079 6.604896 3.902634 10.173244 8.976903 2.441264 3.755394 9.019480 1.540816 0.000000 1.867286 5.978056 1.236974 9.272635 8.659265 1.429582 2.375932 8.322859 2.498342 2.687016 0.000000 6.317815 1.412356 4.958312 4.551009 4.097652 3.641022 2.372359 3.591421 4.331289 5.775844 4.741529 0.000000 5.001834 2.414532 4.096054 5.893639 5.066178 2.329603 1.323638 4.821765 2.888192 4.345109 3.597586 1.443144 0.000000 6.997640 2.302792 5.121731 4.273788 4.558495 4.429917 3.059756 3.675397 5.409362 6.759157 5.239758 1.404232 2.629253 0.000000 8.546436 1.399074 7.113215 2.317385 2.348016 5.866329 4.610983 1.432211 6.405160 7.888147 6.975537 2.239312 3.581633 2.261645 0.000000 8.374396 2.303141 6.547317 2.916658 3.688400 5.757684 4.400819 2.571753 6.594592 8.007626 6.647446 2.280589 3.714261 1.428862 1.394608 0.000000 3.693586 4.666036 4.446116 8.221912 6.887953 2.127888 2.778087 7.021992 1.105276 2.182136 3.341707 4.097004 2.725168 5.295020 6.005706 6.352932 0.000000 3.245766 5.103540 4.170705 8.646427 7.356359 2.128766 2.951111 7.463150 1.107974 2.204277 3.068645 4.463679 3.083828 5.598941 6.419233 6.704083 1.797541 0.000000 2.471324 7.229936 4.799523 10.813749 9.459846 3.351878 4.633852 9.616431 2.197539 1.098793 3.596200 6.525183 5.082315 7.592533 8.562637 8.790680 2.760205 2.405652 0.000000 2.466410 6.893221 4.317963 10.411404 9.218354 2.947855 4.152040 9.267674 2.201787 1.099943 3.188963 6.089082 4.710898 7.048677 8.155276 8.275489 2.395364 3.086390 1.803488 0.000000 5.146838 2.548855 4.810775 6.130054 4.888818 2.667046 2.163343 4.932599 2.611015 4.118680 4.075146 2.165318 1.101477 3.527888 3.911489 4.386083 2.191371 2.654394 4.686692 4.489982 0.000000 6.685932 3.345863 4.493368 5.182233 5.638958 4.316634 2.998141 4.709783 5.518715 6.730461 4.845244 2.213581 3.046531 1.087247 3.320918 2.265575 5.564140 5.791557 7.630976 7.017281 4.092156 0.000000 9.257492 3.344651 7.240967 2.818334 4.227876 6.695940 5.326482 2.968629 7.616152 9.000061 7.476559 3.339478 4.754821 2.267745 2.209197 1.086777 7.403585 7.737458 9.810264 9.254564 5.467036 2.768747 0.000000 C8H7N3O4S 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 0 234.16829999999987 AuxInfo=1/0/N:14,16,9,10,13,12,15,11,7,6,8,3,4,5,2,1/E:(13,14)/CRV:1.3,2.3,5.3,6.3,7.3,8.3,9.2,12.1,13.1,14.1/rA:23SOO1O1O1NN2NCCC3C3C3C3C3C3HHHHHHH/rB:;;;;;s6;s4s5;s6;s1s9;s1s3s6;s2;s7s12;s12;s2s8;s14s15;s9;s9;s10;s10;s13;s14;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6573022 0.1561289 0.1432475 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= 6555 NPrTT= 33767 LenC2= 5479 LenP2D= 18056. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 182 RedAO= T EigKep= 2.01D-03 NBF= 182 NBsUse= 182 1.00D-06 EigRej= -1.00D+00 NBFU= 182 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= 170 170 170 170 170 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1170.66463222803 -1170.72813863845 -0.063506410427 -1170.85295984083 -0.124821202371 -1169.08975578975 1.763204051075 -1170.91033831010 -1.820582520355 -1171.04772369065 -0.137385380543 -1170.96328683501 0.084436855636 -1171.06674768006 -0.103460845050 -1171.10400893666 -0.037261256595 -1171.10500798997 -0.000999053310 -1171.10525428239 -0.000246292419 -1171.10527102547 -0.000016743087 -1171.10527805463 -0.000007029161 -1171.10532551421 -0.000047459579 -1171.10532415124 0.000001362971 -1171.10532569642 -0.000001545181 -1171.10532557213 0.000000124295 -1171.10532582683 -0.000000254701 -1171.10532583288 -0.000000006048 -1171.10532583297 -0.000000000090 -1171.10532583305 -0.000000000080 -1171.10532583304 0.000000000008 -1171.10532583304 -0.000000000003 -1171.10532583 23 1.166825078375e+03 -4.960572820194e+03 1.519211591501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=141854131. IVT= 120448 IEndB= 120448 NGot= 402653184 MDV= 263863206 LenX= 263863206 LenY= 263829641 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= 16653 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652768 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=141740791. 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= 16653 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.03D-14 1.39D-09 XBig12= 2.00D+03 4.14D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.03D-14 1.39D-09 XBig12= 8.02D+02 6.73D+00. 69 vectors produced by pass 2 Test12= 1.03D-14 1.39D-09 XBig12= 3.18D+00 2.14D-01. 69 vectors produced by pass 3 Test12= 1.03D-14 1.39D-09 XBig12= 4.35D-03 8.65D-03. 67 vectors produced by pass 4 Test12= 1.03D-14 1.39D-09 XBig12= 1.17D-06 1.14D-04. 19 vectors produced by pass 5 Test12= 1.03D-14 1.39D-09 XBig12= 1.52D-10 1.51D-06. 2 vectors produced by pass 6 Test12= 1.03D-14 1.39D-09 XBig12= 3.29D-14 3.32D-08. 1 vectors produced by pass 7 Test12= 1.03D-14 1.39D-09 XBig12= 4.70D-17 1.43D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 365 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 189.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.938 0.373 146.780 1.164 0.635 62.091 793.111 -29.935 382.391 3.235 6.691 96.432 (Enter /mnt/data/applications/G09/g09/l716.exe) PT975.600S Mon Dec 4 19:32:29 2017 -88.12676 -18.87756 -18.80156 -18.79972 -18.78758 -14.21937 -14.11680 -14.08479 -10.05403 -10.03223 -10.01429 -9.99640 -9.98660 -9.97620 -9.96095 -9.95110 -7.72789 -5.75052 -5.74661 -5.73734 -1.11400 -1.06872 -1.01572 -0.97192 -0.95437 -0.85080 -0.78677 -0.78100 -0.75454 -0.71316 -0.68834 -0.62830 -0.60385 -0.58872 -0.53613 -0.52449 -0.51177 -0.50038 -0.49116 -0.48395 -0.47123 -0.44437 -0.43854 -0.43158 -0.42455 -0.41653 -0.40934 -0.40343 -0.39283 -0.38680 -0.36964 -0.35868 -0.33393 -0.29672 -0.28484 -0.27250 -0.26603 -0.25920 -0.25481 -0.24446 -0.24037 -0.22471 -0.14889 -0.10716 -0.05341 -0.04646 -0.02614 -0.01259 0.01199 0.02942 0.04726 0.04995 0.06789 0.07179 0.08826 0.10195 0.10451 0.10946 0.11908 0.12202 0.14978 0.15129 0.17672 0.18655 0.19636 0.20033 0.20184 0.21938 0.22743 0.23464 0.24170 0.25846 0.26063 0.26933 0.27752 0.29174 0.30116 0.30228 0.31013 0.31594 0.32466 0.33897 0.34870 0.35743 0.37114 0.38436 0.39363 0.40226 0.41706 0.43543 0.44515 0.45995 0.48420 0.49994 0.51780 0.52848 0.53758 0.54732 0.55133 0.55653 0.56832 0.57759 0.60651 0.61300 0.61774 0.64377 0.66400 0.68107 0.68630 0.71177 0.73193 0.73970 0.74305 0.76310 0.78415 0.79898 0.82081 0.82655 0.85435 0.86757 0.87935 0.89346 0.90484 0.92626 0.95808 0.97246 0.98911 1.01253 1.06572 1.10751 1.13162 1.15104 1.18207 1.22468 1.30292 1.32732 1.34905 1.47660 1.56009 1.61176 1.70531 1.73206 5.08499 5.10027 5.15899 7.35240 22.26227 22.34621 22.38629 22.46093 22.51505 22.56369 22.62240 22.68399 31.32976 31.36441 31.48919 41.44826 41.47202 41.49362 41.54518 191.59750 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 S O O O O N N N C C C C C C C C H H H H H H H 0.228677 -0.222735 -0.125692 -0.215762 -0.201634 -0.149974 0.062940 0.050417 -0.278784 -0.713383 -0.047083 0.358760 -0.338803 -0.307668 0.273392 -0.299531 0.249619 0.265855 0.280230 0.294268 0.244351 0.296794 0.295747 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 S O O O O N N N C C C C C C C C 0.228677 -0.222735 -0.125692 -0.215762 -0.201634 -0.149974 0.062940 0.050417 0.236690 -0.138886 -0.047083 0.358760 -0.094452 -0.010874 0.273392 -0.003784 0.00000 -2.00958446e+00 -1.10981274e+00 2.27230591e-01 3.59938013e+02 3.73253412e-01 1.46780468e+02 1.16443531e+00 6.34727404e-01 6.20912291e+01 -8.9028 0.0009 0.0015 0.0016 2.7870 5.6323 34.5948 42.5575 50.6538 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 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 34.4807 42.5212 50.6465 74.0730 108.3764 140.1494 150.9616 169.4521 196.4965 215.9120 260.9292 311.9179 376.5697 381.9287 416.8442 455.0036 470.5458 528.3196 562.6891 581.4917 604.1982 645.6242 653.5318 679.7810 688.2918 733.8852 794.1402 827.8568 849.9237 888.4560 904.7967 913.9189 920.6862 945.7679 1006.1990 1018.9017 1032.3633 1124.4572 1136.0933 1140.7690 1170.6435 1194.2133 1217.7889 1231.9855 1263.5480 1292.3148 1342.1129 1352.7114 1360.7825 1378.7267 1459.3540 1473.1372 1494.0806 1549.7148 1577.4144 1684.2127 2982.8221 3045.7080 3061.8089 3067.7571 3140.6891 3241.3505 3260.0034 7.6303 8.2985 8.6599 8.2414 6.0149 2.9179 9.3372 4.2348 6.9875 6.0124 8.7280 2.8235 7.4006 11.8396 11.5985 9.0483 7.4851 6.1016 5.7830 8.6921 11.2191 7.6327 4.4581 8.6245 3.6911 12.9789 5.0531 1.2991 1.6867 4.5081 1.5093 1.3948 7.7199 4.7758 1.6345 1.2891 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