Gaussian 09 GINC-KIMIK2067 CBGUSER 000268021 EM64L-G09RevD.01 1-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 210.1665999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,17,7,10,14,9,8,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:26ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s7;s8;s5s9;s4;s6;s9;s2s8;s11;s12s15;s2s13;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26693.inp" -scrdir="/scratch/" chk=000268021.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 000268021 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 R29 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 5 6 14 17 4 5 7 6 11 10 12 8 18 9 14 10 13 19 15 20 16 21 17 22 23 16 24 25 26 1.4077 1.4139 1.33 1.3878 1.4562 1.4552 1.3673 1.4285 1.3887 1.3648 1.3845 1.4311 1.089 1.4262 1.4383 1.4317 1.4294 1.0862 1.4045 1.0879 1.4043 1.0861 1.3775 1.0881 1.0981 1.4003 1.0894 1.0909 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A45 A46 A47 5 14 4 4 5 3 3 6 1 1 3 1 1 4 3 3 8 7 7 9 8 8 10 5 5 9 4 4 15 6 6 16 9 9 17 2 2 8 11 11 16 12 12 15 2 2 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 17 5 7 7 6 11 11 3 10 10 4 12 12 8 18 18 9 14 14 10 13 13 9 19 19 15 20 20 16 21 21 17 22 22 8 23 23 16 24 24 15 25 25 13 26 26 105.0885 118.2713 105.4145 135.3609 119.2246 106.1206 135.0455 118.8339 111.3576 124.4371 124.2053 112.0188 124.1157 123.8655 118.5634 121.7109 119.7257 121.125 121.2853 117.5897 120.408 118.1442 121.4478 116.4737 122.6557 120.8705 118.2789 120.9088 120.8123 115.8948 121.963 122.1422 119.536 119.254 121.21 123.5262 116.9314 119.5424 121.5306 119.1398 119.3296 121.5962 118.9085 119.4952 122.9326 114.6245 122.4429 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D65 D66 D67 D68 D69 D70 D71 D72 6 6 5 5 17 17 14 14 5 5 7 7 4 4 7 7 4 4 5 5 3 3 11 11 3 3 6 6 1 1 3 3 1 1 4 4 3 3 18 18 7 7 14 14 7 7 9 9 8 8 13 13 8 8 10 10 4 4 20 20 6 6 21 21 9 9 22 22 11 11 24 24 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 5 5 6 6 14 14 17 17 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 16 3 10 4 12 8 23 13 26 6 11 6 11 1 10 1 10 8 18 8 18 1 12 1 12 15 20 15 20 9 19 9 19 16 21 16 21 9 14 9 14 10 13 10 13 2 23 2 23 5 19 5 19 17 22 17 22 16 24 16 24 15 25 15 25 2 26 2 26 12 25 12 25 0.0007 -179.9994 -0.0002 179.9997 0.0075 179.9908 -0.0012 179.9981 0.0007 -179.9992 -179.9999 0.0002 -0.0009 179.9992 179.9996 -0.0003 -179.9972 -0.0014 0.0021 179.9979 -0.0003 179.9998 179.9996 -0.0003 -179.9993 -0.0006 0.0008 179.9996 179.9993 -0.0004 -0.0008 179.9996 179.9998 0.0007 -0.0003 -179.9994 -0.0029 179.997 -179.9988 0.0011 0.0018 -179.9974 -179.9981 0.0027 179.9919 0.009 -0.0083 -179.9912 0.0 179.9997 179.9992 -0.0011 0.003 179.9999 -179.9962 0.0007 -0.0007 179.9993 -179.9994 0.0006 0.0005 -179.9993 179.9995 -0.0003 -0.004 179.9968 179.9992 -0.0001 0.0 179.9999 180.0 -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|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-06 156 156 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= 7260 NPrTT= 38059 LenC2= 6536 LenP2D= 22403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.09D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01569 0.01665 0.01678 0.01689 0.01738 0.01821 0.01831 0.01890 0.01904 0.01937 0.01979 0.02018 0.02048 0.02062 0.02072 0.02113 0.02142 0.02152 0.02163 0.02185 0.02206 0.02243 0.02283 0.14200 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16011 0.16116 0.21672 0.22118 0.22413 0.22687 0.23344 0.23925 0.24274 0.24596 0.24940 0.25000 0.27508 0.29896 0.33892 0.34160 0.34720 0.34890 0.34948 0.35032 0.35061 0.35217 0.35263 0.35479 0.36846 0.37939 0.38886 0.39085 0.39385 0.40389 0.41992 0.42739 0.43460 0.43921 0.45027 0.46689 0.47076 0.48192 0.48929 0.49891 0.52018 0.56978 RFO step: Lambda=-1.95797293D-05. 1 2 3 0.00153665 0.00000317 0.00000000 0.00000242 0.00000046 0.00000046 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 R29 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 A45 A46 A47 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 D65 D66 D67 D68 D69 D70 D71 D72 2.67703 2.68814 2.54007 2.62741 2.76540 2.73332 2.63905 2.69442 2.67037 2.61664 2.64323 2.70528 2.07125 2.74690 2.72147 2.71125 2.71288 2.06670 2.67272 2.07008 2.67829 2.06617 2.63610 2.07021 2.07571 2.68598 2.06948 2.06990 2.06868 1.84162 2.04519 1.84810 2.35663 2.07846 1.85569 2.35204 2.07545 1.93497 2.18110 2.16712 1.94441 2.17865 2.16013 2.07630 2.12421 2.08267 2.10593 2.12613 2.05112 2.09672 2.04765 2.13881 2.04184 2.12906 2.11228 2.06904 2.11292 2.10122 2.03171 2.12156 2.12991 2.09022 2.09135 2.10161 2.17373 2.03022 2.07924 2.11271 2.08629 2.08419 2.11733 2.07924 2.08661 2.15844 2.00746 2.11728 0.00000 3.14159 0.00000 3.14159 0.00003 3.14156 -0.00001 3.14157 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 0.00000 3.14159 3.14159 0.00000 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14158 -3.14158 0.00001 3.14156 0.00003 -0.00003 -3.14156 0.00000 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14158 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00001 3.14159 3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00046 0.00051 0.00071 -0.00063 0.00002 -0.00103 -0.00003 -0.00067 -0.00015 0.00022 0.00009 -0.00058 -0.00023 0.00096 -0.00066 -0.00094 -0.00055 -0.00018 -0.00075 -0.00025 -0.00092 -0.00018 -0.00010 -0.00019 -0.00002 -0.00005 -0.00011 -0.00011 0.00013 -0.00008 -0.00027 0.00027 -0.00013 -0.00014 0.00016 0.00003 -0.00018 -0.00012 -0.00020 0.00032 -0.00023 0.00006 0.00017 0.00009 -0.00034 0.00025 -0.00003 0.00008 -0.00005 -0.00028 -0.00032 0.00061 0.00004 -0.00029 0.00025 0.00002 -0.00016 0.00015 -0.00007 0.00000 0.00007 0.00029 0.00018 -0.00047 0.00015 -0.00025 0.00010 0.00014 0.00011 -0.00025 -0.00007 0.00016 -0.00009 0.00020 0.00012 -0.00032 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 0.00000 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 0.00030 0.00046 0.00127 -0.00020 -0.00167 -0.00179 0.00096 -0.00082 0.00043 0.00060 0.00004 -0.00192 0.00025 0.00291 -0.00135 -0.00214 -0.00108 0.00032 -0.00119 0.00019 -0.00127 0.00028 0.00038 0.00020 0.00001 0.00107 -0.00006 -0.00004 -0.00001 -0.00233 -0.00121 0.00005 -0.00069 0.00064 -0.00035 -0.00035 0.00070 0.00142 -0.00165 0.00023 0.00121 -0.00110 -0.00011 -0.00068 -0.00022 0.00090 0.00004 -0.00023 0.00019 0.00001 -0.00073 0.00072 -0.00024 -0.00068 0.00092 -0.00084 0.00034 0.00050 -0.00020 0.00011 0.00009 0.00003 0.00129 -0.00133 0.00053 -0.00068 0.00014 0.00030 -0.00001 -0.00029 0.00014 -0.00034 0.00020 0.00118 0.00091 -0.00208 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00137 0.00148 0.00094 -0.00154 0.00130 -0.00261 -0.00016 -0.00150 -0.00016 0.00052 0.00057 -0.00034 -0.00084 0.00164 -0.00098 -0.00126 -0.00083 -0.00071 -0.00106 -0.00087 -0.00136 -0.00067 -0.00024 -0.00066 -0.00007 -0.00045 -0.00022 -0.00026 0.00045 0.00180 -0.00085 0.00112 0.00016 -0.00128 0.00081 0.00047 -0.00128 -0.00169 0.00048 0.00122 -0.00204 0.00113 0.00091 0.00106 -0.00245 0.00139 -0.00019 0.00040 -0.00022 -0.00129 -0.00135 0.00264 0.00048 -0.00187 0.00139 0.00065 -0.00143 0.00078 -0.00007 -0.00031 0.00038 0.00139 0.00104 -0.00244 0.00094 -0.00155 0.00061 0.00039 0.00117 -0.00156 -0.00060 0.00150 -0.00090 0.00008 0.00080 -0.00088 -0.00001 0.00000 0.00000 0.00000 -0.00009 0.00009 0.00002 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00008 -0.00010 0.00009 -0.00008 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00167 0.00194 0.00221 -0.00174 -0.00038 -0.00439 0.00080 -0.00231 0.00027 0.00112 0.00061 -0.00227 -0.00060 0.00455 -0.00233 -0.00340 -0.00191 -0.00039 -0.00226 -0.00068 -0.00263 -0.00039 0.00014 -0.00046 -0.00005 0.00062 -0.00028 -0.00030 0.00044 -0.00053 -0.00205 0.00117 -0.00053 -0.00064 0.00046 0.00012 -0.00058 -0.00027 -0.00117 0.00144 -0.00083 0.00003 0.00080 0.00038 -0.00267 0.00229 -0.00014 0.00017 -0.00003 -0.00128 -0.00207 0.00336 0.00024 -0.00255 0.00230 -0.00019 -0.00109 0.00128 -0.00027 -0.00020 0.00047 0.00143 0.00234 -0.00376 0.00147 -0.00223 0.00076 0.00069 0.00116 -0.00185 -0.00046 0.00116 -0.00070 0.00126 0.00170 -0.00296 -0.00001 0.00000 0.00000 0.00000 -0.00007 0.00007 0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00003 0.00006 -0.00007 0.00007 -0.00006 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 2.67870 2.69008 2.54228 2.62566 2.76502 2.72893 2.63985 2.69211 2.67064 2.61776 2.64384 2.70302 2.07065 2.75145 2.71914 2.70784 2.71097 2.06631 2.67046 2.06940 2.67565 2.06578 2.63624 2.06974 2.07566 2.68660 2.06920 2.06960 2.06912 1.84108 2.04314 1.84927 2.35610 2.07782 1.85615 2.35216 2.07487 1.93470 2.17992 2.16856 1.94358 2.17868 2.16093 2.07668 2.12154 2.08496 2.10579 2.12630 2.05110 2.09543 2.04558 2.14217 2.04209 2.12651 2.11459 2.06885 2.11183 2.10250 2.03145 2.12136 2.13038 2.09165 2.09369 2.09785 2.17520 2.02799 2.07999 2.11340 2.08745 2.08234 2.11687 2.08041 2.08591 2.15970 2.00916 2.11432 0.00000 3.14159 0.00000 -3.14159 -0.00003 -3.14156 0.00001 -3.14157 -0.00001 3.14159 3.14159 0.00000 0.00001 -3.14159 -3.14159 0.00000 3.14158 0.00000 0.00000 -3.14159 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14158 3.14159 0.00000 -0.00001 3.14158 3.14158 -0.00001 -3.14156 -0.00004 0.00004 3.14156 0.00000 -3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14158 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 0.00002 -3.14159 -3.14159 -0.00001 0.00000 3.14159 3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001031 0.000256 0.009860 0.001536 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.070346e-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 R29 1 1 2 2 3 3 3 4 4 5 6 7 7 8 8 9 9 10 11 11 12 12 13 13 14 15 15 16 17 5 6 14 17 4 5 7 6 11 10 12 8 18 9 14 10 13 19 15 20 16 21 17 22 23 16 24 25 26 1.4166 1.4225 1.3441 1.3904 1.4634 1.4464 1.3965 1.4258 1.4131 1.3847 1.3987 1.4316 1.0961 1.4536 1.4401 1.4347 1.4356 1.0937 1.4143 1.0954 1.4173 1.0934 1.395 1.0955 1.0984 1.4214 1.0951 1.0953 1.0947 -DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0007|-DE/DX = -0.0006|-DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.001|-DE/DX = -0.0007|-DE/DX = -0.0009|-DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = -0.0009|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 5 14 4 4 5 3 3 6 1 1 3 1 1 4 3 3 8 7 7 9 8 8 10 5 5 9 4 4 15 6 6 16 9 9 17 2 2 8 11 11 16 12 12 15 2 2 13 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 6 17 5 7 7 6 11 11 3 10 10 4 12 12 8 18 18 9 14 14 10 13 13 9 19 19 15 20 20 16 21 21 17 22 22 8 23 23 16 24 24 15 25 25 13 26 26 105.5168 117.1809 105.8882 135.025 119.0868 106.3231 134.7622 118.9147 110.8656 124.9677 124.1667 111.4062 124.8275 123.7663 118.9633 121.7083 119.3285 120.6611 121.8182 117.5207 120.133 117.322 122.545 116.9891 121.986 121.0249 118.5472 121.0615 120.3913 116.4086 121.5566 122.0349 119.7609 119.8257 120.4134 124.5457 116.3229 119.1314 121.0492 119.5355 119.4153 121.314 119.1319 119.5541 123.6698 115.0188 121.3115 -DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 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 D65 D66 D67 D68 D69 D70 D71 6 6 5 5 17 17 14 14 5 5 7 7 4 4 7 7 4 4 5 5 3 3 11 11 3 3 6 6 1 1 3 3 1 1 4 4 3 3 18 18 7 7 14 14 7 7 9 9 8 8 13 13 8 8 10 10 4 4 20 20 6 6 21 21 9 9 22 22 11 11 24 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 5 5 6 6 14 14 17 17 4 4 4 4 5 5 5 5 7 7 7 7 6 6 6 6 11 11 11 11 10 10 10 10 12 12 12 12 8 8 8 8 9 9 9 9 14 14 14 14 10 10 10 10 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 16 16 16 3 10 4 12 8 23 13 26 6 11 6 11 1 10 1 10 8 18 8 18 1 12 1 12 15 20 15 20 9 19 9 19 16 21 16 21 9 14 9 14 10 13 10 13 2 23 2 23 5 19 5 19 17 22 17 22 16 24 16 24 15 25 15 25 2 26 2 26 12 25 12 0.0002 180.0 0.0 -180.0001 0.0018 -180.0017 -0.0003 -180.001 0.0003 180.0002 180.0002 0.0001 -0.0003 -180.0001 -180.0002 0.0 180.0003 -0.0001 0.0002 -180.0002 -0.0002 -180.0001 -180.0001 0.0 180.0001 0.0 0.0 -180.0001 180.0002 0.0001 0.0 -180.0001 180.0001 0.0001 0.0 -180.0 -0.0004 -180.0007 180.0 -0.0003 0.0004 180.0004 180.0006 0.0007 -180.0017 0.0019 -0.002 180.0016 -0.0002 -180.0001 -180.0002 -0.0001 0.0006 180.0001 180.0006 0.0002 0.0 -180.0 180.0001 0.0001 0.0 -180.0 180.0 0.0 -0.0008 -180.0001 -180.0004 0.0003 0.0 180.0 180.0 -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|-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 0 210.1665999999999 AuxInfo=1/0/N:15,16,11,12,13,17,7,10,14,9,8,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:26ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s7;s8;s5s9;s4;s6;s9;s2s8;s11;s12s15;s2s13;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.426438 0.000000 2.364567 4.844832 0.000000 2.356729 6.267587 1.456196 0.000000 1.407689 5.024621 1.455181 2.316147 0.000000 1.413881 7.030561 2.305719 1.428516 2.239832 0.000000 3.635452 3.733721 1.367262 2.612144 2.435108 3.664381 0.000000 4.160315 2.439433 2.405958 3.838316 2.762024 4.613973 1.431119 0.000000 3.714964 2.837710 2.822156 4.235151 2.377932 4.580363 2.488458 1.426245 0.000000 2.452988 4.269397 2.492619 3.636359 1.364797 3.562830 2.890679 2.480128 1.431702 0.000000 3.646272 7.142044 2.628904 1.388704 3.697061 2.425409 3.411870 4.801525 5.446462 4.992898 0.000000 2.472225 8.412962 3.643909 2.482318 3.579766 1.384543 4.976545 5.990936 5.945323 4.850588 2.870560 0.000000 4.941826 2.429402 4.249918 5.663596 3.704087 5.940009 3.774222 2.449632 1.429421 2.495681 6.870361 7.281726 0.000000 5.598629 1.330004 3.731484 5.097555 4.199059 6.002291 2.500949 1.438325 2.450125 3.772731 5.875802 7.366389 2.766670 0.000000 4.149774 8.505291 3.827347 2.397773 4.616195 2.743090 4.772154 6.126748 6.631429 5.974022 1.404525 2.448135 8.060428 7.257046 0.000000 3.702982 9.054001 4.213083 2.794905 4.570301 2.363696 5.401021 6.617583 6.836717 5.915989 2.447591 1.404250 8.234169 7.892161 1.400330 0.000000 6.130736 1.387812 5.032570 6.488087 4.802490 6.985837 4.212518 2.781847 2.425273 3.742883 7.557372 8.359484 1.377465 2.333119 8.845197 9.189994 0.000000 4.513679 4.060876 2.149536 2.977387 3.441972 4.264866 1.088972 2.186200 3.468306 3.979475 3.334778 5.457161 4.634919 2.732751 4.738999 5.617490 4.828835 0.000000 2.758007 4.918971 3.486142 4.463321 2.154644 4.087033 3.976916 3.467751 2.196731 1.086246 5.848785 5.228264 2.749844 4.645133 6.694306 6.438435 4.118579 5.065720 0.000000 4.515877 6.929345 2.979578 2.159683 4.288576 3.424116 3.326563 4.757027 5.654125 5.467935 1.087935 3.958429 7.035240 5.613045 2.172945 3.433132 7.536116 2.904172 6.423875 0.000000 2.763720 9.077805 4.464039 3.469093 4.088629 2.165291 5.827298 6.703940 6.455773 5.214789 3.956573 1.086051 7.705545 8.118459 3.440517 2.184991 8.879544 6.409119 5.377631 5.044463 0.000000 5.114419 3.414419 4.907021 6.239946 4.070682 6.284524 4.659777 3.436310 2.178868 2.721752 7.529278 7.557363 1.088132 3.854566 8.624834 8.636259 2.152857 5.596325 2.525486 7.813053 7.836560 0.000000 6.216702 2.073097 4.093689 5.304150 4.863929 6.397945 2.736071 2.198217 3.449206 4.670160 5.840088 7.710673 3.864450 1.098108 7.244482 8.052380 3.319544 2.511526 5.615958 5.380342 8.557630 4.952126 0.000000 5.238960 9.268057 4.757047 3.384015 5.658818 3.832322 5.551599 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3.999800 3.363117 5.499166 4.654858 2.740866 4.776862 5.667839 4.842949 0.000000 2.785658 4.976788 3.495829 4.486407 2.172029 4.124205 3.997495 3.501127 2.207256 1.093652 5.895133 5.284288 2.784119 4.679042 6.760730 6.506249 4.169077 5.093432 0.000000 4.542289 6.978072 3.010449 2.189566 4.316950 3.449227 3.356053 4.786529 5.701652 5.509638 1.095439 3.982832 7.083183 5.644940 2.183568 3.460603 7.579479 2.926578 6.468556 0.000000 2.793334 9.169952 4.485353 3.481120 4.126820 2.180060 5.876867 6.767651 6.519989 5.275962 3.980755 1.093372 7.786967 8.183587 3.474227 2.201845 8.968036 6.456105 5.435222 5.076164 0.000000 5.191926 3.437785 4.957083 6.304420 4.132342 6.368446 4.693278 3.469273 2.196698 2.764453 7.608437 7.661068 1.095506 3.872701 8.726190 8.747884 2.166405 5.632585 2.581872 7.882877 7.945902 0.000000 6.251062 2.079096 4.128674 5.339386 4.891359 6.438738 2.741696 2.195606 3.472788 4.690308 5.872361 7.761408 3.876088 1.098418 7.286701 8.109224 3.319218 2.514774 5.647372 5.404381 8.614023 4.970434 0.000000 5.287401 9.341547 4.801337 3.424668 5.710301 3.873367 5.602169 7.008299 7.650593 7.075681 2.174106 3.457412 9.083394 8.034905 1.095121 2.179111 9.785357 5.380669 7.831256 2.508395 4.370734 9.725163 7.886348 0.000000 4.656696 10.239097 5.342794 3.918060 5.646479 3.391257 6.550540 7.777213 7.973093 6.994392 3.453593 2.172553 9.370588 9.053253 2.180801 1.095343 10.355130 6.731366 7.441838 4.355267 2.530665 9.758584 9.189858 2.499488 0.000000 7.149141 2.102106 6.154512 7.616345 5.850258 8.079487 5.320351 3.889846 3.452893 4.685716 8.705312 9.460263 2.175198 3.297536 10.005678 10.336678 1.094696 5.906015 4.905323 8.669846 9.939699 2.518470 4.174688 10.879118 11.409549 0.000000 1.6110999 0.2602266 0.2240395 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= 184 184 184 184 184 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 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= 7260 NPrTT= 38059 LenC2= 6527 LenP2D= 22319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.31D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -705.862939674041 -705.904324647226 -0.041384973185 -705.989280279773 -0.084955632547 -705.793936591308 0.195343688465 -706.032293861086 -0.238357269778 -706.047078759296 -0.014784898210 -706.047673029956 -0.000594270660 -706.047719195224 -0.000046165268 -706.047720048724 -0.000000853500 -706.047727347568 -0.000007298844 -706.047727251079 0.000000096489 -706.047727520892 -0.000000269813 -706.047727587408 -0.000000066517 -706.047727597355 -0.000000009946 -706.047727597771 -0.000000000416 -706.047727597796 -0.000000000025 -706.047727597800 -0.000000000004 -706.047727598 17 7.031495588486e+02 -3.732197068590e+03 1.277936352390e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.23638631e+00 1.31196593e-01 -3.56392230e-05 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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.000520141 0.000978514 0.000000164 0.015310107 -0.001764275 0.000005511 -0.015920163 0.021259513 -0.000000735 0.007847974 0.016824406 -0.000000666 -0.008198392 -0.008747154 -0.000000769 0.004149794 -0.002178649 0.000000488 0.016988527 -0.009823288 0.000006475 -0.001537312 -0.019455406 0.000005190 0.000532923 0.016318862 0.000001402 0.011974529 0.001373571 0.000000480 -0.003899093 -0.010871816 -0.000001707 -0.002523921 0.004528593 -0.000001110 -0.006427646 0.006087775 -0.000002978 -0.009032467 -0.000533864 -0.000025106 -0.002728229 -0.013566392 0.000000767 -0.012012609 0.006156238 -0.000000063 0.010999812 -0.008927512 0.000003990 0.000354810 -0.004526530 -0.000001173 -0.000036616 0.004662201 -0.000000121 0.000828658 -0.004832338 0.000000485 -0.001175514 0.004475750 0.000000374 0.001911610 0.004463936 -0.000000104 0.000007190 -0.000185774 0.000009103 -0.002807484 -0.002789716 0.000000099 -0.003085468 0.000075493 0.000000130 -0.001000880 0.000997863 -0.000000127 0.021259513 0.006855536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -706.051746339013 -706.051812928186 -0.000066589173 -706.051789460466 0.000023467720 -706.051820231719 -0.000030771253 -706.051820948925 -0.000000717206 -706.051821057875 -0.000000108950 -706.051821062179 -0.000000004304 -706.051821062863 -0.000000000684 -706.051821062936 -0.000000000073 -706.051821062951 -0.000000000016 -706.051821063 10 7.025866998333e+02 -3.715000184832e+03 1.269672884210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 402653184 MDV= 244702034 LenX= 244702034 LenY= 244666249 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 V V V V V V V V V V V -18.833323 -14.000236 -9.982580 -9.978345 -9.942073 -9.941069 -9.939409 -9.936027 -9.934775 -9.933416 -9.931542 -9.927607 -9.926792 -9.926213 -9.925900 -9.921021 -9.919433 -1.022603 -0.866011 -0.802865 -0.795314 -0.741194 -0.717138 -0.704932 -0.689007 -0.667082 -0.616507 -0.586787 -0.569868 -0.554298 -0.547024 -0.508706 -0.482612 -0.472419 -0.448829 -0.436922 -0.422682 -0.420704 -0.416402 -0.409643 -0.396466 -0.387529 -0.375916 -0.367891 -0.365540 -0.342314 -0.336934 -0.330174 -0.321188 -0.313688 -0.306821 -0.283509 -0.260254 -0.239718 -0.222358 -0.203808 -0.202779 -0.097843 -0.068274 -0.044789 -0.036712 -0.021209 0.039146 0.055228 0.078611 0.088123 0.093378 0.099970 0.114704 0.119594 0.121626 0.129874 0.131433 0.137219 0.150330 0.155515 0.167135 0.181794 0.194440 0.200322 0.209709 0.222287 0.229478 0.239432 0.240445 0.256460 0.259804 0.260510 0.262801 0.284171 0.286241 0.290872 0.291610 0.307359 0.312988 0.313791 0.329675 0.331364 0.332845 0.349334 0.352905 0.354007 0.359565 0.365723 0.367064 0.373509 0.382462 0.388511 0.397405 0.402024 0.404258 0.405936 0.412055 0.414570 0.427554 0.432801 0.443984 0.462141 0.471195 0.487023 0.495791 0.505258 0.522092 0.538961 0.548744 0.555435 0.582640 0.583779 0.603663 0.606398 0.617564 0.629156 0.641880 0.647539 0.677845 0.690246 0.700657 0.743780 0.758592 0.776783 0.784441 0.814162 0.837553 0.854431 0.884704 0.900103 0.918239 0.927745 0.954276 0.955511 0.978305 0.985507 1.001127 1.029575 1.031207 1.095011 1.102631 1.125661 1.144097 1.154747 1.157091 1.191389 1.234130 1.250262 1.274758 1.332390 1.384620 1.393374 1.450441 1.480024 1.761750 22.243170 22.419889 22.469548 22.514471 22.544284 22.550880 22.580619 22.615758 22.646924 22.658931 22.693089 22.714626 22.739745 22.755132 22.799297 31.518122 41.530858 29.115797 22.046643 15.953245 15.953312 15.953984 15.954430 15.951853 15.955713 15.951929 15.953060 15.953708 15.955092 15.953277 15.954901 15.956194 15.956163 15.953752 2.472980 1.813929 1.655516 1.555187 1.653761 1.683466 1.711410 1.716124 1.728130 1.607499 1.692988 1.528153 1.596723 1.503650 1.517219 1.370895 1.345963 1.502391 1.461322 1.256411 1.474071 1.292668 1.281776 1.320702 1.455748 1.614976 1.056334 1.587728 1.738267 1.495726 1.143868 1.516523 1.387024 1.736487 1.147614 1.180938 1.266438 1.421161 1.889920 1.438610 1.433263 1.654499 1.607976 1.509083 1.521811 1.890263 2.177656 1.527662 1.199139 1.830011 1.161774 1.224088 1.248357 1.785031 1.393908 1.273468 1.351639 1.715920 1.259103 1.644056 1.731766 1.752135 1.260674 1.125277 1.317627 1.402988 1.201593 1.262942 1.226110 1.427167 1.462721 1.281261 1.472700 1.707156 1.305271 1.310012 1.839054 1.785504 1.351462 2.327098 1.368257 1.995495 1.834991 1.434008 2.275215 1.642990 1.942570 1.435839 2.128847 1.854765 1.467109 1.900933 2.279662 1.466563 2.233408 2.194002 1.515124 2.173923 2.463958 2.116326 2.047506 1.536356 1.494457 2.279688 2.345521 1.545447 2.465989 2.377496 1.501433 2.162859 2.486953 2.716186 2.868010 2.587581 2.108048 2.041275 2.521243 2.938165 2.442798 2.911523 2.350841 2.697020 2.194062 2.260055 2.422752 2.482044 2.467217 2.496151 2.897922 2.754753 2.824791 2.789102 2.836955 2.879690 2.828333 2.873440 2.961041 2.895074 2.862935 2.875709 2.626364 2.982182 2.840269 2.681571 2.675078 2.951159 3.096782 2.794980 2.816611 2.957674 2.908240 2.944415 3.653792 5.471561 57.410935 57.408053 57.405006 57.408131 57.407603 57.408355 57.400650 57.405029 57.403649 57.400260 57.397922 57.390713 57.402546 57.383941 57.383056 80.069028 105.841197 7.025866998333D+02 PT598.600S Thu Mar 1 22:05:22 2018 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 N C C C C C C C C C C C C C C C H H H H H H H H H -0.253233 0.007457 0.235209 0.203175 0.189807 0.177500 -0.573229 0.333921 0.443141 -0.576928 -0.393071 -0.369715 -0.335650 -0.514721 -0.242294 -0.213272 -0.361550 0.253367 0.268707 0.247967 0.264337 0.242670 0.253560 0.232398 0.236153 0.244295 0.00000 -9.94107 -9.93941 -9.93603 -9.93478 -9.93342 -9.93154 -9.92761 -9.92679 -9.92621 -9.92590 -9.92102 -9.91943 -1.02260 -0.86601 -0.80286 -0.79531 -0.74119 -0.71714 -0.70493 -0.68901 -0.66708 -0.61651 -0.58679 -0.56987 -0.55430 -0.54702 -0.50871 -0.48261 -0.47242 -0.44883 -0.43692 -0.42268 -0.42070 -0.41640 -0.40964 -0.39647 -0.38753 -0.37592 -0.36789 -0.36554 -0.34231 -0.33693 -0.33017 -0.32119 -0.31369 -0.30682 -0.28351 -0.26025 -0.23972 -0.22236 -0.20381 -0.20278 -0.09784 -0.06827 -0.04479 -0.03671 -0.02121 0.03915 0.05523 0.07861 0.08812 0.09338 0.09997 0.11470 0.11959 0.12163 0.12987 0.13143 0.13722 0.15033 0.15552 0.16713 0.18179 0.19444 0.20032 0.20971 0.22229 0.22948 0.23943 0.24045 0.25646 0.25980 0.26051 0.26280 0.28417 0.28624 0.29087 0.29161 0.30736 0.31299 0.31379 0.32967 0.33136 0.33284 0.34933 0.35291 0.35401 0.35956 0.36572 0.36706 0.37351 0.38246 0.38851 0.39740 0.40202 0.40426 0.40594 0.41206 0.41457 0.42755 0.43280 0.44398 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AuxInfo=1/0/N:15,16,11,12,13,17,7,10,14,9,8,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:26ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s7;s8;s5s9;s4;s6;s9;s2s8;s11;s12s15;s2s13;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000268021 EM64L-G09RevD.01 1-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C15H9NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1665999999999 0 1 AuxInfo=1/0/N:15,16,11,12,13,17,7,10,14,9,8,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:26ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s7;s8;s5s9;s4;s6;s9;s2s8;s11;s12s15;s2s13;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27055.inp" -scrdir="/scratch/" chk=000268021-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 000268021 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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| 0.002297 0.000551 0.010970 0.002250 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.135372e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1036.6887858472 188 444 188 57 57 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 0 210.1665999999999 AuxInfo=1/0/N:15,16,11,12,13,17,7,10,14,9,8,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:26ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s7;s8;s5s9;s4;s6;s9;s2s8;s11;s12s15;s2s13;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.493620 0.000000 2.357659 4.900994 0.000000 2.353089 6.327191 1.463384 0.000000 1.416621 5.082069 1.446412 2.322179 0.000000 1.422505 7.102833 2.312430 1.425826 2.260205 0.000000 3.659071 3.760795 1.396524 2.642574 2.450780 3.698935 0.000000 4.199326 2.464980 2.436376 3.872360 2.792935 4.659691 1.431574 0.000000 3.749623 2.879774 2.849257 4.271984 2.403932 4.627248 2.506936 1.453596 0.000000 2.484451 4.314355 2.501792 3.661623 1.384666 3.603993 2.903904 2.503056 1.434729 0.000000 3.669885 7.202292 2.655305 1.413099 3.725765 2.445035 3.446402 4.839655 5.498077 5.038291 0.000000 2.500533 8.498490 3.664190 2.491265 3.616307 1.398738 5.022489 6.049408 6.007687 4.909452 2.887449 0.000000 4.993646 2.455523 4.282628 5.707100 3.743377 5.999139 3.790071 2.467692 1.435597 2.517035 6.926131 7.358174 0.000000 5.639456 1.344146 3.768454 5.136817 4.231694 6.050117 2.509448 1.440140 2.474171 3.794996 5.916215 7.426128 2.777967 0.000000 4.192568 8.580044 3.864713 2.430519 4.662977 2.778392 4.819345 6.180161 6.699631 6.039419 1.414344 2.474457 8.135192 7.310138 0.000000 3.743468 9.144352 4.249950 2.822840 4.618955 2.393451 5.457434 6.683166 6.910612 5.985774 2.468674 1.417289 8.318848 7.958649 1.421361 0.000000 6.191546 1.390365 5.073531 6.536681 4.850656 7.051052 4.227538 2.796376 2.448465 3.777244 7.611770 8.440820 1.394964 2.333931 8.917436 9.276595 0.000000 4.539181 4.083867 2.181888 3.009550 3.461799 4.298168 1.096055 2.188119 3.494105 3.999800 3.363117 5.499166 4.654858 2.740866 4.776862 5.667839 4.842948 0.000000 2.785658 4.976789 3.495829 4.486406 2.172029 4.124205 3.997496 3.501127 2.207256 1.093652 5.895134 5.284287 2.784120 4.679042 6.760730 6.506248 4.169077 5.093432 0.000000 4.542289 6.978072 3.010449 2.189567 4.316950 3.449227 3.356053 4.786529 5.701651 5.509639 1.095439 3.982832 7.083183 5.644940 2.183569 3.460604 7.579479 2.926578 6.468556 0.000000 2.793335 9.169953 4.485353 3.481120 4.126820 2.180061 5.876868 6.767651 6.519989 5.275962 3.980755 1.093372 7.786968 8.183588 3.474228 2.201845 8.968036 6.456106 5.435222 5.076165 0.000000 5.191926 3.437785 4.957083 6.304419 4.132342 6.368445 4.693278 3.469272 2.196697 2.764453 7.608437 7.661068 1.095506 3.872701 8.726190 8.747883 2.166405 5.632585 2.581872 7.882877 7.945902 0.000000 6.251062 2.079095 4.128674 5.339386 4.891360 6.438738 2.741696 2.195607 3.472788 4.690309 5.872362 7.761408 3.876088 1.098418 7.286701 8.109224 3.319218 2.514775 5.647373 5.404381 8.614024 4.970434 0.000000 5.287401 9.341547 4.801337 3.424670 5.710301 3.873367 5.602170 7.008299 7.650593 7.075681 2.174106 3.457412 9.083395 8.034905 1.095121 2.179111 9.785357 5.380669 7.831257 2.508396 4.370734 9.725164 7.886349 0.000000 4.656696 10.239096 5.342793 3.918060 5.646478 3.391256 6.550541 7.777213 7.973092 6.994391 3.453593 2.172552 9.370588 9.053253 2.180801 1.095343 10.355129 6.731366 7.441838 4.355268 2.530664 9.758583 9.189859 2.499488 0.000000 7.149141 2.102108 6.154512 7.616345 5.850259 8.079488 5.320351 3.889847 3.452894 4.685717 8.705313 9.460263 2.175198 3.297536 10.005678 10.336678 1.094697 5.906015 4.905324 8.669846 9.939700 2.518470 4.174689 10.879119 11.409549 0.000000 C15H9NO 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 0 210.1665999999999 AuxInfo=1/0/N:15,16,11,12,13,17,7,10,14,9,8,4,3,6,5,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2/rA:26ON2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;s3;s1s3;s1s4;s3;s7;s8;s5s9;s4;s6;s9;s2s8;s11;s12s15;s2s13;s7;s10;s11;s12;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6110997 0.2602266 0.2240395 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= 7260 NPrTT= 38059 LenC2= 6527 LenP2D= 22319. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.31D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 184 184 184 184 184 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -705.881330966342 -705.918047575164 -0.036716608822 -705.994259877264 -0.076212302100 -705.824247598537 0.170012278727 -706.039096438264 -0.214848839726 -706.051139525624 -0.012043087361 -706.051748486806 -0.000608961181 -706.051817474652 -0.000068987846 -706.051818625305 -0.000001150653 -706.051821390787 -0.000002765482 -706.051821035798 0.000000354989 -706.051821600697 -0.000000564899 -706.051821650656 -0.000000049959 -706.051821663601 -0.000000012944 -706.051821664305 -0.000000000704 -706.051821664315 -0.000000000010 -706.051821664318 -0.000000000004 -706.051821664 17 7.025866841522e+02 -3.715000154038e+03 1.269672862374e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207696. 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= 17766 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= 9.22D-15 1.23D-09 XBig12= 1.00D+03 1.86D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.22D-15 1.23D-09 XBig12= 1.60D+02 2.17D+00. 78 vectors produced by pass 2 Test12= 9.22D-15 1.23D-09 XBig12= 1.42D+00 1.01D-01. 78 vectors produced by pass 3 Test12= 9.22D-15 1.23D-09 XBig12= 1.47D-03 3.74D-03. 71 vectors produced by pass 4 Test12= 9.22D-15 1.23D-09 XBig12= 3.79D-07 8.09D-05. 18 vectors produced by pass 5 Test12= 9.22D-15 1.23D-09 XBig12= 3.16D-11 7.76D-07. 2 vectors produced by pass 6 Test12= 9.22D-15 1.23D-09 XBig12= 3.17D-15 5.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 186.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 329.449 -2.677 166.154 -0.001 -0.001 64.299 647.877 18.743 402.429 -0.001 -0.003 96.685 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1357.700S Thu Mar 1 22:11:18 2018 -18.83332 -14.00024 -9.98258 -9.97834 -9.94207 -9.94107 -9.93941 -9.93603 -9.93478 -9.93342 -9.93154 -9.92761 -9.92679 -9.92621 -9.92590 -9.92102 -9.91943 -1.02260 -0.86601 -0.80286 -0.79531 -0.74119 -0.71714 -0.70493 -0.68901 -0.66708 -0.61651 -0.58679 -0.56987 -0.55430 -0.54702 -0.50871 -0.48261 -0.47242 -0.44883 -0.43692 -0.42268 -0.42070 -0.41640 -0.40964 -0.39647 -0.38753 -0.37592 -0.36789 -0.36554 -0.34231 -0.33693 -0.33017 -0.32119 -0.31369 -0.30682 -0.28351 -0.26025 -0.23972 -0.22236 -0.20381 -0.20278 -0.09784 -0.06827 -0.04479 -0.03671 -0.02121 0.03915 0.05523 0.07861 0.08812 0.09338 0.09997 0.11470 0.11959 0.12163 0.12987 0.13143 0.13722 0.15033 0.15551 0.16713 0.18179 0.19444 0.20032 0.20971 0.22229 0.22948 0.23943 0.24044 0.25646 0.25980 0.26051 0.26280 0.28417 0.28624 0.29087 0.29161 0.30736 0.31299 0.31379 0.32968 0.33136 0.33284 0.34933 0.35291 0.35401 0.35956 0.36572 0.36706 0.37351 0.38246 0.38851 0.39740 0.40202 0.40426 0.40593 0.41205 0.41457 0.42755 0.43280 0.44398 0.46214 0.47120 0.48702 0.49579 0.50526 0.52209 0.53896 0.54874 0.55544 0.58264 0.58378 0.60366 0.60640 0.61756 0.62916 0.64188 0.64754 0.67785 0.69025 0.70066 0.74378 0.75859 0.77678 0.78444 0.81416 0.83755 0.85443 0.88470 0.90010 0.91824 0.92774 0.95427 0.95551 0.97830 0.98551 1.00112 1.02957 1.03121 1.09501 1.10263 1.12566 1.14410 1.15475 1.15709 1.19139 1.23413 1.25026 1.27476 1.33239 1.38462 1.39337 1.45044 1.48002 1.76175 22.24317 22.41989 22.46955 22.51447 22.54428 22.55088 22.58062 22.61576 22.64692 22.65893 22.69309 22.71463 22.73974 22.75513 22.79930 31.51812 41.53086 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 N C C C C C C C C C C C C C C C H H H H H H H H H -0.261471 0.000414 0.219314 0.196183 0.189604 0.179527 -0.569036 0.345822 0.451386 -0.564733 -0.382804 -0.358219 -0.338714 -0.515299 -0.238472 -0.213740 -0.354685 0.249039 0.264399 0.242869 0.258632 0.239419 0.254148 0.229921 0.233447 0.243049 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 O N C C C C C C C C C C C C C C C -0.261471 0.000414 0.219314 0.196183 0.189604 0.179527 -0.319997 0.345822 0.451386 -0.300334 -0.139935 -0.099587 -0.099295 -0.261151 -0.008552 0.019707 -0.111637 0.00000 -1.24468799e+00 -1.28533684e-01 5.63757136e-06 3.29448762e+02 -2.67650213e+00 1.66154330e+02 -5.92227277e-04 -9.19949927e-04 6.42994052e+01 -7.5126 -0.0010 -0.0004 0.0009 4.4059 17.3261 67.0707 106.5367 153.2804 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 67.0705 106.5333 153.2797 167.2884 221.1975 307.1776 310.8409 336.4359 342.9486 404.7350 444.7086 472.1199 488.9754 540.3819 558.3436 576.9254 579.5085 612.2294 643.0468 708.0668 710.1215 753.1383 754.2856 768.5693 775.8602 784.7145 820.9217 833.7252 865.0847 883.5070 891.2727 895.0283 940.0425 944.9169 964.3534 967.1264 982.5661 1012.4089 1020.6472 1090.9259 1113.0811 1159.4336 1164.0287 1183.1187 1209.5951 1228.8426 1245.5505 1257.2434 1297.4319 1342.7242 1367.5107 1398.0727 1413.0447 1415.4778 1444.7546 1446.3191 1465.2779 1479.7853 1573.9363 1585.0217 1605.3080 1618.5654 1654.9963 3102.0031 3134.1158 3134.5590 3136.4005 3146.1763 3160.5583 3163.2502 3164.7948 3177.4900 5.6088 4.3899 5.4539 5.6618 4.4832 5.6350 4.2409 6.6659 6.4916 3.3473 2.9322 2.8109 7.7694 5.6916 4.1214 6.7379 4.2918 7.8812 7.2144 6.5271 4.7651 6.5175 2.0766 1.9587 5.3849 2.5457 1.3706 5.8851 1.3882 1.4548 5.4847 1.4939 1.6249 1.4025 5.9738 1.4398 1.3145 2.0599 2.5246 2.4061 2.5879 1.5548 1.5528 1.7047 2.1487 1.3251 2.8730 2.1493 1.8201 1.5333 5.6380 5.5778 2.2207 3.1598 2.6947 4.3379 3.5136 3.3625 7.6502 6.9120 7.4505 7.7805 8.4559 1.0910 1.0876 1.0868 1.0916 1.0911 1.0984 1.0961 1.0935 1.0987 0.0149 0.0294 0.0755 0.0934 0.1292 0.3133 0.2414 0.4445 0.4498 0.3231 0.3417 0.3691 1.0945 0.9792 0.7570 1.3213 0.8492 1.7405 1.7577 1.9281 1.4158 2.1781 0.6961 0.6817 1.9098 0.9236 0.5442 2.4102 0.6121 0.6691 2.5670 0.7051 0.8460 0.7378 3.2732 0.7935 0.7477 1.2440 1.5495 1.6871 1.8891 1.2314 1.2397 1.4059 1.8522 1.1789 2.6261 2.0016 1.8052 1.6287 6.2121 6.4235 2.6124 3.7301 3.3140 5.3464 4.4447 4.3383 11.1660 10.2311 11.3124 12.0093 13.6460 6.1851 6.2946 6.2916 6.3269 6.3631 6.4646 6.4619 6.4528 6.5356 0.2416 1.3531 0.3759 1.8863 0.6501 0.1409 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