Gaussian 09 GINC-KIMIK2074 CBGUSER 000278954 EM64L-G09RevD.01 21-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 150.11309999999997 0 1 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s6;s6;s8;s9;s10s11;s2;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26962.inp" -scrdir="/scratch/" chk=000278954.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 000278954 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 (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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 5 3 4 13 6 7 5 14 15 16 17 8 9 18 19 20 10 21 11 22 12 23 12 24 25 1.4696 1.4466 1.4941 1.4952 1.0259 1.5216 1.523 1.5454 1.1039 1.1119 1.1009 1.1001 1.4005 1.4016 1.0967 1.0962 1.0997 1.3983 1.0907 1.3969 1.0919 1.3983 1.0881 1.3991 1.088 1.088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 1 1 1 2 2 6 2 2 2 5 5 14 1 1 1 4 4 16 3 3 8 3 3 3 18 18 19 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 4 13 13 2 6 7 6 7 7 5 14 15 14 15 15 4 16 17 16 17 17 8 9 9 18 19 20 19 20 20 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 109.3278 105.7538 111.2021 110.4362 104.8001 109.1142 105.4744 111.2011 113.8781 111.864 105.5581 111.8534 107.9224 113.0151 111.1534 107.2775 105.9525 107.1243 104.8882 113.1919 114.2548 110.7012 120.5635 119.4286 119.988 111.7275 111.5402 110.447 108.8978 106.4345 107.5776 119.8469 119.8765 120.272 119.9831 119.3133 120.7022 120.1675 119.8187 120.0137 120.0562 119.9155 120.0283 119.9578 120.0357 120.0065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 3 3 3 4 4 4 13 13 13 3 3 3 13 13 13 1 1 2 2 7 7 1 1 1 2 2 2 6 6 6 2 2 2 14 14 14 15 15 15 3 3 9 9 3 3 8 8 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 2 6 7 4 16 17 1 6 7 1 6 7 5 14 15 5 14 15 8 9 8 9 8 9 18 19 20 18 19 20 18 19 20 1 16 17 1 16 17 1 16 17 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 25 -26.9354 92.2372 -147.438 13.4028 -107.7055 134.6066 29.5437 -88.2159 144.2999 -90.3613 151.8791 24.3948 -21.44 -144.7334 97.4901 98.9663 -24.3271 -142.1036 -156.0492 25.5729 -40.9361 140.6861 87.6346 -90.7433 51.9435 174.0928 -66.3253 -62.4134 59.736 179.3179 170.4456 -67.4051 52.1768 5.2901 122.3955 -109.6639 127.8428 -115.0519 12.8887 -111.4691 5.6363 133.5768 -178.2019 2.5732 0.1669 -179.0581 178.2163 -2.2154 -0.1711 179.3973 0.0023 -179.9091 179.2241 -0.6873 0.0059 -179.9993 -179.5563 0.4385 -0.1673 179.9104 179.7439 -0.1785 0.1631 -179.9145 -179.8317 0.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4672 LenP2D= 16522. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.41D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00290 0.00473 0.00736 0.01456 0.02058 0.02093 0.02104 0.02108 0.02110 0.02112 0.02117 0.02128 0.02701 0.03723 0.04219 0.04986 0.05611 0.05638 0.05736 0.05832 0.06862 0.08435 0.08513 0.09747 0.10279 0.11313 0.11713 0.14873 0.15766 0.15869 0.15998 0.16000 0.16002 0.16012 0.16051 0.16448 0.19652 0.20501 0.22001 0.22012 0.23619 0.24121 0.26201 0.27456 0.30063 0.30615 0.32306 0.32518 0.33371 0.33493 0.33594 0.33845 0.34054 0.34145 0.34463 0.34614 0.34760 0.35041 0.35049 0.35122 0.36956 0.41714 0.41847 0.43835 0.45478 0.45820 0.45824 0.49499 RFO step: Lambda=-3.58081726D-08. 1 2 0.00072176 0.00000024 0.00000160 0.00000159 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 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 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 2.87580 2.80062 2.77808 2.81711 1.94728 2.90807 2.89619 2.97452 2.08256 2.08445 2.09098 2.08737 2.67657 2.67666 2.08835 2.08494 2.08227 2.67080 2.07011 2.66999 2.06995 2.67299 2.07159 2.67383 2.07148 2.07135 1.85069 1.82649 1.92356 1.94802 1.82466 1.90801 1.85804 1.94268 1.96938 1.95364 1.83068 1.92812 1.90722 1.97773 1.92401 1.89486 1.83968 1.92264 1.87012 1.94361 1.97312 1.91185 2.10184 2.09654 2.08361 1.92564 1.92799 1.91488 1.91362 1.88959 1.89138 2.09986 2.06880 2.11441 2.09971 2.07241 2.11087 2.09759 2.09168 2.09392 2.09788 2.09161 2.09369 2.08771 2.09781 2.09766 -0.55758 1.52391 -2.64592 0.21689 -1.88171 2.32297 0.67906 -1.37886 2.69087 -1.41758 2.80768 0.59423 -0.53703 -2.67403 1.52553 1.54320 -0.59381 -2.67743 -2.62908 0.56543 -0.62219 2.57233 1.59985 -1.48882 1.03289 -3.13158 -1.04751 -0.95878 1.15994 -3.03918 3.11678 -1.04768 1.03639 0.19025 2.27498 -1.84694 2.29472 -1.90373 0.25753 -1.86090 0.22383 2.38510 -3.09075 0.06755 -0.00170 -3.12658 3.08893 -0.07383 -0.00029 3.12013 0.00420 -3.13668 3.12863 -0.01225 -0.00022 3.13726 -3.12017 0.01732 -0.00467 3.14067 3.13621 -0.00164 0.00269 3.14054 -3.13479 0.00306 -0.00001 0.00007 0.00007 0.00004 0.00003 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 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 -0.00010 0.00032 0.00035 0.00021 0.00012 -0.00010 -0.00001 -0.00008 -0.00005 0.00002 -0.00006 -0.00005 0.00004 -0.00003 -0.00001 0.00000 -0.00001 -0.00004 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 -0.00001 0.00005 -0.00020 -0.00041 -0.00029 0.00010 0.00016 -0.00007 -0.00015 -0.00004 0.00001 0.00011 -0.00004 -0.00017 0.00008 -0.00008 0.00007 -0.00007 -0.00012 -0.00018 0.00001 0.00012 0.00020 -0.00006 0.00003 0.00003 0.00005 0.00007 -0.00004 -0.00008 -0.00004 0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00003 0.00004 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00000 0.00003 -0.00003 0.00001 0.00026 0.00023 0.00029 -0.00040 -0.00031 -0.00039 -0.00006 -0.00024 -0.00010 0.00061 0.00043 0.00057 -0.00019 -0.00034 -0.00030 -0.00096 -0.00111 -0.00107 -0.00055 -0.00070 -0.00041 -0.00057 -0.00057 -0.00073 0.00011 0.00009 0.00015 0.00005 0.00003 0.00009 0.00027 0.00026 0.00031 0.00043 0.00025 0.00062 0.00051 0.00033 0.00070 0.00060 0.00042 0.00079 -0.00006 0.00000 0.00010 0.00016 0.00003 0.00018 -0.00013 0.00003 -0.00004 0.00004 -0.00010 -0.00002 0.00010 0.00008 -0.00006 -0.00007 0.00001 0.00004 -0.00007 -0.00004 -0.00004 -0.00007 -0.00002 -0.00005 -0.00011 0.00005 0.00007 0.00001 0.00002 0.00005 -0.00002 -0.00015 0.00003 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00007 0.00001 -0.00010 0.00001 0.00003 0.00001 0.00002 -0.00008 0.00002 0.00002 -0.00006 -0.00009 0.00002 0.00012 -0.00001 0.00000 -0.00002 0.00000 0.00010 -0.00002 -0.00006 0.00002 0.00000 -0.00004 0.00002 0.00002 -0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00007 0.00011 0.00015 -0.00015 -0.00025 -0.00017 0.00003 -0.00001 0.00001 0.00019 0.00014 0.00017 -0.00013 -0.00014 -0.00003 -0.00021 -0.00022 -0.00011 -0.00043 -0.00019 -0.00039 -0.00016 -0.00047 -0.00023 0.00007 0.00012 0.00010 0.00010 0.00014 0.00012 0.00012 0.00017 0.00015 0.00019 0.00022 0.00020 0.00015 0.00018 0.00015 0.00023 0.00026 0.00024 0.00005 0.00005 -0.00019 -0.00018 0.00001 -0.00013 0.00024 0.00010 0.00007 -0.00001 0.00006 -0.00001 -0.00017 -0.00011 -0.00003 0.00003 0.00000 -0.00005 0.00007 0.00003 0.00005 0.00010 -0.00001 0.00004 -0.00021 0.00037 0.00042 0.00022 0.00015 -0.00005 -0.00003 -0.00023 -0.00002 0.00000 -0.00005 -0.00003 0.00005 -0.00002 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00001 0.00003 0.00000 -0.00003 0.00000 0.00000 0.00007 -0.00026 -0.00041 -0.00039 0.00011 0.00019 -0.00006 -0.00013 -0.00012 0.00003 0.00014 -0.00010 -0.00026 0.00011 0.00004 0.00006 -0.00006 -0.00014 -0.00017 0.00011 0.00010 0.00014 -0.00004 0.00004 0.00000 0.00007 0.00009 -0.00009 -0.00006 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00003 -0.00004 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00033 0.00033 0.00044 -0.00055 -0.00057 -0.00055 -0.00002 -0.00025 -0.00008 0.00080 0.00057 0.00074 -0.00032 -0.00048 -0.00033 -0.00116 -0.00133 -0.00117 -0.00098 -0.00090 -0.00081 -0.00073 -0.00105 -0.00097 0.00018 0.00021 0.00024 0.00014 0.00018 0.00021 0.00039 0.00043 0.00046 0.00062 0.00047 0.00081 0.00065 0.00050 0.00085 0.00083 0.00068 0.00102 -0.00002 0.00005 -0.00009 -0.00002 0.00003 0.00005 0.00011 0.00013 0.00003 0.00003 -0.00004 -0.00004 -0.00007 -0.00003 -0.00009 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 2.87559 2.80099 2.77850 2.81733 1.94743 2.90802 2.89616 2.97429 2.08253 2.08444 2.09093 2.08733 2.67662 2.67664 2.08836 2.08495 2.08227 2.67078 2.07010 2.67003 2.06995 2.67302 2.07159 2.67380 2.07148 2.07135 1.85076 1.82623 1.92315 1.94763 1.82477 1.90820 1.85798 1.94255 1.96927 1.95366 1.83082 1.92803 1.90696 1.97784 1.92405 1.89491 1.83962 1.92249 1.86995 1.94372 1.97321 1.91199 2.10180 2.09657 2.08361 1.92571 1.92808 1.91480 1.91356 1.88954 1.89141 2.09984 2.06881 2.11441 2.09972 2.07237 2.11090 2.09760 2.09171 2.09388 2.09787 2.09161 2.09369 2.08772 2.09778 2.09768 -0.55725 1.52424 -2.64548 0.21634 -1.88228 2.32241 0.67904 -1.37911 2.69079 -1.41678 2.80825 0.59496 -0.53735 -2.67451 1.52520 1.54203 -0.59513 -2.67860 -2.63006 0.56453 -0.62300 2.57160 1.59881 -1.48978 1.03307 -3.13137 -1.04727 -0.95864 1.16011 -3.03897 3.11718 -1.04726 1.03684 0.19086 2.27545 -1.84613 2.29538 -1.90322 0.25838 -1.86007 0.22452 2.38612 -3.09077 0.06760 -0.00179 -3.12660 3.08897 -0.07378 -0.00017 3.12026 0.00423 -3.13665 3.12859 -0.01228 -0.00029 3.13724 -3.12026 0.01727 -0.00466 3.14066 3.13621 -0.00165 0.00270 3.14057 -3.13482 0.00304 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000011 0.002766 0.000722 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.682302e-08 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 1 1 2 2 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 3 5 3 4 13 6 7 5 14 15 16 17 8 9 18 19 20 10 21 11 22 12 23 12 24 25 1.5218 1.482 1.4701 1.4908 1.0305 1.5389 1.5326 1.574 1.102 1.103 1.1065 1.1046 1.4164 1.4164 1.1051 1.1033 1.1019 1.4133 1.0955 1.4129 1.0954 1.4145 1.0962 1.4149 1.0962 1.0961 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 3 3 3 4 1 1 1 2 2 6 2 2 2 5 5 14 1 1 1 4 4 16 3 3 8 3 3 3 18 18 19 6 6 10 6 6 11 8 8 12 9 9 12 10 10 11 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 5 4 13 13 2 6 7 6 7 7 5 14 15 14 15 15 4 16 17 16 17 17 8 9 9 18 19 20 19 20 20 10 21 21 11 22 22 12 23 23 12 24 24 11 25 25 106.0365 104.6503 110.2116 111.6135 104.5452 109.3207 106.4579 111.3076 112.8374 111.9351 104.89 110.4734 109.2757 113.3156 110.2379 108.5672 105.4059 110.159 107.1501 111.3609 113.0514 109.5409 120.4264 120.1226 119.3822 110.3311 110.4656 109.7147 109.6424 108.2653 108.3683 120.3128 118.5335 121.1466 120.3046 118.7402 120.9438 120.183 119.8443 119.9727 120.1998 119.8403 119.9595 119.617 120.1954 120.1873 -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 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 5 5 5 3 3 3 4 4 4 13 13 13 3 3 3 13 13 13 1 1 2 2 7 7 1 1 1 2 2 2 6 6 6 2 2 2 14 14 14 15 15 15 3 3 9 9 3 3 8 8 6 6 21 21 6 6 22 22 8 8 23 23 9 9 24 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 3 3 3 5 5 5 3 3 3 3 3 3 4 4 4 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 2 6 7 4 16 17 1 6 7 1 6 7 5 14 15 5 14 15 8 9 8 9 8 9 18 19 20 18 19 20 18 19 20 1 16 17 1 16 17 1 16 17 10 21 10 21 11 22 11 22 12 23 12 23 12 24 12 24 11 25 11 25 10 25 10 -31.9468 87.3135 -151.5998 12.4266 -107.814 133.0962 38.9075 -79.0028 154.1756 -81.2213 160.8684 34.0467 -30.7695 -153.2106 87.4067 88.4186 -34.0225 -153.4052 -150.6355 32.3969 -35.6489 147.3834 91.6647 -85.3029 59.18 -179.4263 -60.0179 -54.9341 66.4596 -174.132 178.5785 -60.0278 59.3806 10.9003 130.3468 -105.8221 131.4779 -109.0756 14.7556 -106.6218 12.8248 136.6559 -177.0872 3.8703 -0.0972 -179.1397 176.9828 -4.2303 -0.0165 178.7705 0.2404 -179.7187 179.2575 -0.7016 -0.0125 179.752 -178.7723 0.9922 -0.2676 179.947 179.6914 -0.0939 0.1541 179.9395 -179.6101 -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 0 150.11309999999997 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s6;s6;s8;s9;s10s11;s2;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.348206 0.000000 1.469636 1.494124 0.000000 2.389534 1.495186 2.383499 0.000000 1.446597 2.421461 2.379023 1.545431 0.000000 2.437100 2.488351 1.521566 3.155978 3.173277 0.000000 2.381932 2.528644 1.522966 3.687554 3.597208 2.522009 0.000000 3.716784 2.924402 2.538486 3.744856 4.226452 1.400546 3.340120 0.000000 2.757592 3.691573 2.524958 4.007657 3.535464 1.401620 3.353612 2.426600 0.000000 4.828793 4.280940 3.821271 4.916517 5.297014 2.422040 4.560108 1.398346 2.797039 0.000000 4.137146 4.836331 3.812168 5.118882 4.764644 2.423356 4.569663 2.799720 1.396868 2.422165 0.000000 4.998533 5.074844 4.319232 5.502534 5.522657 2.798082 5.065776 2.424030 2.422104 1.398324 1.399145 0.000000 2.823271 1.025868 2.096066 2.087852 2.954671 3.339836 2.566425 3.746887 4.542335 5.135594 5.740253 5.986420 0.000000 3.215551 2.164031 3.296641 1.103925 2.222846 4.221203 4.397087 4.717702 5.104324 5.908833 6.220885 6.569123 2.303470 0.000000 3.092127 2.120167 2.935102 1.111904 2.205650 3.184645 4.378924 3.499566 3.964409 4.463314 4.835731 5.050327 2.910131 1.784402 0.000000 2.059701 3.213238 3.002041 2.222671 1.100867 3.312527 4.324717 4.353749 3.313270 5.188466 4.353951 5.190969 3.918314 2.955994 2.382478 0.000000 2.029947 3.131349 3.167581 2.235050 1.100118 4.173220 4.100604 5.265508 4.479467 6.375757 5.744436 6.581230 3.361743 2.439542 3.044436 1.810633 0.000000 2.579217 2.834671 2.181468 3.849684 3.681025 3.478131 1.096703 4.340957 4.250093 5.612901 5.542505 6.119575 2.517313 4.334431 4.739406 4.569498 3.892879 0.000000 3.360052 2.811463 2.178775 4.205299 4.439679 2.852690 1.096221 3.210761 3.878711 4.398443 4.906190 5.121117 2.749779 4.861796 4.785481 5.165526 5.008956 1.784157 0.000000 2.679973 3.471813 2.167682 4.473871 4.081350 2.718598 1.099677 3.668471 3.114166 4.667101 4.245870 4.906338 3.631081 5.273128 5.095029 4.633323 4.572511 1.759107 1.771750 0.000000 4.090579 2.640989 2.742348 3.666251 4.487931 2.161724 3.410693 1.090707 3.414250 2.163960 3.890357 3.413705 3.298575 4.471494 3.472630 4.806834 5.461040 4.298492 3.038307 3.994938 0.000000 2.376239 3.991353 2.709976 4.124868 3.251075 2.157647 3.422211 3.411385 1.091931 3.888888 2.168202 3.416391 4.744433 5.165289 4.266215 2.985674 4.019271 4.121457 4.190185 3.033908 4.309070 0.000000 5.801156 4.937205 4.693541 5.616163 6.190832 3.407504 5.361330 2.156944 3.885103 1.088066 3.408456 2.159004 5.729860 6.524699 5.076163 6.110200 7.271331 6.400668 5.025695 5.542671 2.489254 4.976939 0.000000 4.756765 5.777837 4.680338 5.929513 5.367139 3.409136 5.375381 3.887717 2.156590 3.408361 1.087998 2.159842 6.672903 7.022173 5.651026 4.814563 6.266651 6.290289 5.801172 4.902901 4.978344 2.497004 4.307484 0.000000 6.051542 6.131104 5.407165 6.512471 6.532826 3.886072 6.114811 3.409605 3.407700 2.159175 2.159603 1.087990 7.047235 7.565711 5.976253 6.114992 7.590591 7.178478 6.122166 5.897524 4.312147 4.316126 2.487166 2.487712 0.000000 1.7406844 0.6762885 0.6566934 -9.89854 -9.89476 -9.89430 -9.89415 -9.89092 -9.89012 -9.88449 -0.95459 -0.81279 -0.77529 -0.71771 -0.66910 -0.66513 -0.62894 -0.56824 -0.55529 -0.53413 -0.50616 -0.46185 -0.45802 -0.41904 -0.41546 -0.40509 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S 1.13236 0.85936 0.94181 0.91436 1.22600 1.13545 1.06626 0.38287 0.37222 0.25206 1.15946 0.83082 0.84228 0.79000 1.03521 1.07668 0.90797 0.24493 0.36127 0.08178 1.17454 0.81374 0.75054 0.52254 0.86880 0.72054 0.89576 0.07817 0.04242 0.03180 1.17433 0.81425 0.73419 0.63136 0.93513 0.86991 0.83062 0.24337 0.11800 0.12259 1.17440 0.81416 0.74917 0.58709 0.92533 0.89220 0.78275 0.17871 0.10421 0.09848 1.17437 0.81386 0.75818 0.37934 0.89283 0.92926 0.78334 -0.13974 -0.19051 0.18182 1.17420 0.81422 0.72798 0.68387 0.93720 0.93875 0.85846 0.22828 0.25331 0.12641 1.17436 0.81400 0.75289 0.53944 0.91580 0.94226 0.77034 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AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s6;s6;s8;s9;s10s11;s2;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366601 0.000000 1.521807 1.470098 0.000000 2.431760 1.490751 2.343522 0.000000 1.482026 2.430208 2.399663 1.574049 0.000000 2.496742 2.484651 1.538886 3.022774 3.146300 0.000000 2.446690 2.501790 1.532597 3.702140 3.669800 2.545404 0.000000 3.771872 2.904332 2.565537 3.513904 4.142674 1.416379 3.408093 0.000000 2.858744 3.735463 2.561684 3.976070 3.600519 1.416426 3.346910 2.445610 0.000000 4.908671 4.290804 3.865988 4.707427 5.235872 2.454449 4.628102 1.413324 2.824696 0.000000 4.247303 4.891703 3.862929 5.062377 4.818948 2.454019 4.582001 2.824330 1.412897 2.445605 0.000000 5.104375 5.119688 4.377200 5.372251 5.523345 2.839357 5.113671 2.451210 2.451433 1.414485 1.414931 0.000000 2.747130 1.030457 2.066342 2.101391 2.885485 3.361526 2.554922 3.810193 4.570773 5.218342 5.796757 6.069133 0.000000 3.280245 2.141517 3.280875 1.102042 2.250616 4.092523 4.465152 4.455609 5.077618 5.647249 6.150568 6.399364 2.330813 0.000000 3.078600 2.127132 2.816241 1.103041 2.212584 2.915712 4.290264 3.103612 3.801335 4.083176 4.636715 4.760234 2.962853 1.790344 0.000000 2.133312 3.260390 3.059929 2.229520 1.106501 3.318921 4.419530 4.286011 3.427497 5.138651 4.448942 5.213073 3.887288 2.931155 2.369903 0.000000 2.093312 3.101202 3.213599 2.249294 1.104588 4.181620 4.234741 5.197143 4.597360 6.330580 5.848790 6.614340 3.230168 2.456592 3.055694 1.806122 0.000000 2.676913 2.735337 2.178772 3.883372 3.796451 3.503755 1.105109 4.365460 4.302616 5.655437 5.605970 6.182213 2.368637 4.429214 4.687921 4.712058 4.083161 0.000000 3.425740 2.824927 2.179125 4.216992 4.508357 2.801434 1.103305 3.218133 3.764415 4.375716 4.790353 5.047373 2.878227 4.938452 4.668387 5.233480 5.146698 1.805066 0.000000 2.673436 3.439869 2.168495 4.452174 4.097102 2.784168 1.101889 3.821223 3.112274 4.831822 4.291589 5.028801 3.585971 5.303532 4.969784 4.682360 4.656776 1.788499 1.788197 0.000000 4.106695 2.567659 2.744380 3.363862 4.346292 2.165283 3.490300 1.095456 3.430158 2.190684 3.919564 3.450858 3.355433 4.118727 3.029742 4.679525 5.314437 4.292235 3.118856 4.163399 0.000000 2.486031 4.045010 2.741866 4.175101 3.386788 2.167524 3.390314 3.431485 1.095372 3.919814 2.188084 3.449626 4.748826 5.238346 4.204749 3.190728 4.226476 4.184612 4.063975 2.948240 4.322283 0.000000 5.878005 4.940512 4.741350 5.374304 6.106213 3.445772 5.447376 2.177445 3.920926 1.096239 3.440082 2.179872 5.827090 6.205641 4.668517 6.029885 7.189076 6.441655 5.036961 5.739885 2.525525 5.015993 0.000000 4.877219 5.849563 4.737127 5.919797 5.461752 3.445332 5.378234 3.920500 2.176969 3.439863 1.096179 2.180082 6.729226 7.004353 5.510881 4.959785 6.422511 6.364887 5.668726 4.918558 5.015687 2.521654 4.347285 0.000000 6.165877 6.185417 5.473212 6.386294 6.540005 3.935468 6.169304 3.444966 3.445006 2.182157 2.182472 1.096112 7.141801 7.389429 5.695103 6.141829 7.628640 7.249280 6.049779 6.031299 4.360088 4.358062 2.513443 2.513508 0.000000 1.6954542 0.6716844 0.6583917 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4671 LenP2D= 16527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.920150318508 -517.992423474487 -0.072273155979 -518.120266144616 -0.127842670128 -518.122638416797 -0.002372272182 -518.126279322995 -0.003640906197 -518.126386808367 -0.000107485372 -518.126396642512 -0.000009834145 -518.126398254425 -0.000001611913 -518.126264755825 0.000133498600 -518.126265085095 -0.000000329270 -518.126265038748 0.000000046347 -518.126265110138 -0.000000071389 -518.126265112096 -0.000000001959 -518.126265112171 -0.000000000075 -518.126265112183 -0.000000000012 -518.126265112185 -0.000000000003 -518.126265112 16 5.159403599716e+02 -2.624346511150e+03 8.815606231838e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.07636527e-01 2.90533218e-01 -1.66853853e-01 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 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003331660 -0.017475532 0.014859216 0.002527334 -0.001951793 0.004743579 0.005554262 0.009736467 -0.002154364 -0.010784842 0.013524506 -0.009182686 0.002488036 -0.009149422 -0.004898961 0.007641871 0.002191307 -0.000089708 -0.002012775 0.001495363 0.008156260 0.001553513 0.008253072 0.002730335 0.003675703 -0.008746735 0.000781729 -0.004567412 0.007885338 0.000089673 -0.004215828 -0.007521074 -0.002045498 -0.010558364 -0.000995584 -0.003071796 0.001729882 -0.000689634 0.004724760 -0.000700609 0.000690133 0.002940565 0.003666736 -0.003732185 0.001051783 0.002477563 0.001467706 -0.008205303 0.003542488 0.000484087 -0.005742741 0.006245022 0.001120720 -0.001649356 -0.002991340 0.004505976 0.001622342 -0.002467791 -0.001472394 -0.001556368 0.003147769 0.001656547 0.000155864 0.001823585 -0.000837197 0.000183089 -0.003239731 0.004533397 -0.000283978 -0.002422413 -0.004791965 -0.001486686 -0.005444318 -0.000181104 -0.001671748 0.017475532 0.005376514 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -518.133185281067 -518.133200977363 -0.000015696296 -518.133200914937 0.000000062426 -518.133201060706 -0.000000145769 -518.133201068688 -0.000000007982 -518.133201070551 -0.000000001864 -518.133201070587 -0.000000000036 -518.133201070590 -0.000000000003 -518.133201070592 -0.000000000002 -518.133201071 9 5.154766524982e+02 -2.614858867423e+03 8.770877396845e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 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 -18.751150 -13.994885 -9.981005 -9.936546 -9.927444 -9.905886 -9.901249 -9.900716 -9.900606 -9.896365 -9.896269 -9.888359 -0.935518 -0.816955 -0.769590 -0.710714 -0.666697 -0.664101 -0.626453 -0.565316 -0.552823 -0.534874 -0.505933 -0.457291 -0.454809 -0.414498 -0.410512 -0.408961 -0.385672 -0.378925 -0.368772 -0.364355 -0.349952 -0.333152 -0.328529 -0.321807 -0.312193 -0.298448 -0.291121 -0.269184 -0.219965 -0.217663 -0.205196 -0.191974 -0.034939 -0.031558 0.049431 0.071989 0.085530 0.101147 0.109291 0.110325 0.116029 0.122953 0.136797 0.143635 0.152477 0.154041 0.164307 0.164948 0.182014 0.191620 0.196149 0.202020 0.210863 0.219210 0.226582 0.242211 0.253064 0.260025 0.264271 0.267514 0.278203 0.288858 0.298296 0.312520 0.329267 0.338168 0.343386 0.359966 0.366607 0.371373 0.380270 0.383037 0.392835 0.401208 0.415698 0.420721 0.436204 0.446291 0.469578 0.482024 0.490538 0.515899 0.524179 0.546843 0.560096 0.590709 0.609160 0.620417 0.637416 0.642954 0.672220 0.717830 0.727081 0.753375 0.811052 0.861149 0.895247 0.916172 0.918955 0.923369 0.935142 0.951504 0.991594 1.026051 1.033282 1.044877 1.064109 1.079190 1.107495 1.113026 1.123586 1.142323 1.175458 1.185417 1.224134 1.248180 1.277728 1.308125 1.372879 1.502003 1.538980 1.765510 22.313151 22.500338 22.546706 22.565635 22.599257 22.621813 22.649013 22.681459 22.694773 22.788413 31.516580 41.569075 29.117704 22.047770 15.960116 15.959244 15.958101 15.954174 15.956138 15.955660 15.956335 15.954338 15.954857 15.955057 2.178113 2.141435 1.498203 1.500002 1.611341 1.596269 1.545171 1.501086 1.521248 1.501014 1.509830 1.080255 1.314032 1.362187 1.093600 1.341975 1.256789 1.408500 1.274211 1.208458 1.201901 1.362421 1.318879 1.285637 1.105516 1.438334 1.398115 2.013508 1.139461 1.259204 1.978162 2.063975 1.441240 1.372451 1.487914 1.799433 1.591766 1.451689 1.240651 1.278976 1.319120 1.184281 1.133165 1.157966 1.145196 1.544747 1.458089 1.296838 1.411304 1.280999 1.286309 1.578465 1.169018 1.694428 0.936156 1.504051 1.312421 1.187078 1.367520 1.375489 1.320852 1.448868 1.526383 1.383194 2.276518 1.788734 1.711410 1.766776 2.093879 1.695955 2.103917 1.759085 1.712470 2.054915 1.798459 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-0.00653 -0.05888 0.03182 0.02463 -0.01996 -0.01782 -0.01413 -0.00419 -0.01025 0.04821 0.07722 -0.06325 -0.02612 0.01758 -0.06113 -0.00606 0.06466 -0.03628 -0.04538 0.00896 -0.02957 -0.05700 0.03643 0.03528 -0.03277 -0.05327 0.06600 0.15425 -0.08261 -0.06090 -0.00754 -0.04459 -0.00378 0.08147 -0.00066 0.03817 0.09922 -0.11439 -0.06759 0.14583 0.03302 0.08359 -0.06524 0.00809 0.04335 0.18537 0.05561 0.18838 0.29891 0.08233 0.60232 0.66157 0.24943 0.03856 -0.68333 -0.10933 -0.40923 -0.52314 0.06641 0.64830 -0.18254 0.01812 0.02207 -0.00549 0.01035 0.00119 0.00124 0.00521 0.00421 -0.00317 -0.00048 0.01265 0.00172 0.00134 0.00003 0.00009 0.00116 -0.00009 -0.00014 -0.00069 0.00289 0.00058 0.00204 -0.00022 -0.00029 -0.00009 -0.00307 -0.00195 -0.00633 0.00090 -0.00026 -0.00435 -0.00238 -0.00764 -0.00113 0.00028 0.00490 -0.05891 -0.02952 0.07533 0.00292 -0.04695 -0.04080 -0.00848 0.02843 -0.00797 0.09981 0.07374 -0.02451 0.08696 -0.03799 -0.10781 0.07392 -0.03800 0.00067 0.00229 -0.00414 0.00545 0.00332 -0.00012 -0.06229 0.04464 0.00234 -0.25827 0.72214 0.00875 -0.26710 0.12318 -0.61602 0.03668 -0.03986 -0.23800 -0.04469 -0.08629 -0.50852 0.01128 -0.09438 0.08899 -0.28305 0.85200 0.11178 0.18548 -0.29828 0.38173 0.00963 -0.48956 -0.23328 -0.97208 0.10590 0.40543 0.12618 -0.00538 -0.02746 0.78155 -0.66011 1.87448 1.36956 -1.29973 -0.31351 0.01119 -0.56088 -0.04402 0.59463 -0.27173 0.34555 0.22046 -0.32006 0.02667 -0.13141 0.37027 0.55011 1.11600 0.83374 3.44678 0.06538 -1.19319 -0.23967 0.11467 0.25839 0.79631 -0.23150 0.61442 0.11324 0.39765 0.17243 -0.82024 -0.18666 0.14749 0.09681 0.49451 -0.57721 -0.86292 -0.05592 -0.33842 -0.79336 -0.17408 -1.47355 -1.58461 -0.78835 -0.13137 2.44196 -0.02995 1.82039 1.87714 -0.26007 -2.04293 0.38605 0.05761 -0.10159 0.05435 -0.09765 -0.01127 -0.00754 -0.03377 -0.05019 0.07739 0.01006 -0.03497 -0.00374 0.00195 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 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 24 H 1S 2S 25 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|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|24 H 1S|2S|25 H 1S|2S 1.13248 0.85925 0.94964 0.92867 1.22289 1.12625 1.03353 0.39009 0.38270 0.25635 1.15944 0.83084 0.84127 0.78962 1.02386 1.09631 0.90705 0.23667 0.36120 0.07527 1.17458 0.81374 0.74730 0.54216 0.85459 0.72105 0.89183 0.08772 0.04239 0.03784 1.17435 0.81423 0.73453 0.63876 0.94770 0.87016 0.81213 0.25872 0.13054 0.10312 1.17444 0.81419 0.74515 0.60459 0.93003 0.86989 0.77507 0.17693 0.10748 0.10130 1.17441 0.81390 0.75608 0.40684 0.88121 0.92416 0.77868 -0.13374 -0.19642 0.18927 1.17422 0.81423 0.72734 0.69104 0.93178 0.93903 0.85150 0.21441 0.25195 0.12651 1.17439 0.81402 0.75178 0.55643 0.90872 0.93881 0.76473 0.04334 0.20196 0.23283 1.17439 0.81403 0.75192 0.55775 0.91204 0.93668 0.76385 0.06027 0.19045 0.22515 1.17442 0.81415 0.75480 0.52313 0.90756 0.92887 0.76723 0.04127 0.08016 0.23229 1.17442 0.81414 0.75480 0.52384 0.90606 0.93001 0.76784 0.02536 0.09073 0.23704 1.17443 0.81417 0.75542 0.53401 0.92216 0.90998 0.76884 0.15087 -0.02663 0.23943 0.50446 0.22744 0.51568 0.25044 0.51543 0.23574 0.51555 0.27403 0.51700 0.27422 0.50929 0.27105 0.50774 0.26071 0.50831 0.24475 0.51171 0.21603 0.51209 0.22052 0.51631 0.26032 0.51630 0.26003 0.51615 0.25804 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.281849 -0.321524 0.086787 -0.484244 -0.299071 0.405609 -0.722008 -0.387005 -0.386537 -0.223877 -0.224247 -0.242667 0.268100 0.233878 0.248828 0.210421 0.208773 0.219656 0.231543 0.246938 0.272269 0.267390 0.223366 0.223665 0.225805 0.00000 3.79315576e-01 3.69273864e-01 -2.43291400e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9641 0.9386 -0.6184 1.4808 -62.6590 -71.9434 -69.9440 4.0356 0.0645 1.2203 5.5231 -3.7613 -1.7619 4.0356 0.0645 1.2203 -14.8367 -4.0149 -5.6327 -20.8227 13.1475 -17.5583 6.6373 -0.2152 -5.9376 2.2990 -1540.3553 -491.8763 -499.0030 21.3233 -19.9315 -10.7902 1.9426 -46.8870 -0.7557 -349.2368 -363.6792 -165.7163 12.3083 -13.8375 -2.0159 0 -518.1332011 3.196E-9 2.785E-5 4.1063167,-2.7964092,-1.3099075,3.0003666,0.0479651,0.9072605 C01 [X(C10H13N1O1)] 0.3793156 0.3692739 -0.2432914 @ -0.000025221 -0.000020038 0.000086043 -0.000036012 0.000114287 -0.000005056 -0.000032718 -0.000094117 0.000006385 0.000035462 -0.000082316 -0.000043295 0.000029369 0.000056239 -0.000081687 0.000020238 0.000003844 0.000004112 0.000003763 0.000020962 -0.000021387 -0.000005317 0.000012828 -0.000002529 0.000005664 0.000000139 0.000006116 0.000006369 0.000008109 -0.000004395 -0.000011634 -0.000000879 -0.000004302 -0.000002756 -0.000010885 -0.000003915 0.000034208 -0.000011488 0.000011334 -0.000003371 0.000001295 0.000007256 -0.000002721 0.000000161 0.000007587 -0.000000396 -0.000005875 0.000014593 -0.000006961 -0.000008052 0.000017136 -0.000002554 0.000008162 0.000010088 -0.000000257 0.000006534 0.000005963 -0.000000109 0.000001834 -0.000001282 -0.000001129 -0.000001232 -0.000006110 -0.000000544 0.000001987 0.000007416 -0.000001642 -0.000001099 -0.000010591 -0.000000807 -0.000001000 0.000004152 -0.000000926 0.000000600 -0.000003631 150.11309999999997 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s6;s6;s8;s9;s10s11;s2;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2074 CBGUSER 000278954 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C10H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s6;s6;s8;s9;s10s11;s2;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27582.inp" -scrdir="/scratch/" chk=000278954-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 000278954 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 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 1 1 1 1 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 (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| 0.000157 0.000052 0.019621 0.005065 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.003784e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 704.1612927990 146 340 146 44 44 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 25 25 25 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 0 150.11309999999997 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s6;s6;s8;s9;s10s11;s2;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.366602 0.000000 1.521807 1.470098 0.000000 2.431760 1.490750 2.343522 0.000000 1.482025 2.430207 2.399663 1.574049 0.000000 2.496742 2.484652 1.538886 3.022774 3.146300 0.000000 2.446691 2.501790 1.532597 3.702139 3.669799 2.545404 0.000000 3.771872 2.904332 2.565538 3.513903 4.142674 1.416379 3.408093 0.000000 2.858744 3.735463 2.561683 3.976069 3.600519 1.416425 3.346910 2.445609 0.000000 4.908671 4.290804 3.865988 4.707426 5.235871 2.454448 4.628102 1.413324 2.824695 0.000000 4.247303 4.891702 3.862929 5.062377 4.818947 2.454018 4.582000 2.824330 1.412897 2.445604 0.000000 5.104376 5.119689 4.377200 5.372251 5.523345 2.839357 5.113671 2.451210 2.451433 1.414485 1.414932 0.000000 2.747130 1.030457 2.066342 2.101391 2.885485 3.361526 2.554921 3.810193 4.570773 5.218342 5.796757 6.069133 0.000000 3.280245 2.141517 3.280875 1.102043 2.250616 4.092523 4.465152 4.455610 5.077618 5.647250 6.150568 6.399365 2.330814 0.000000 3.078599 2.127132 2.816241 1.103041 2.212584 2.915713 4.290264 3.103612 3.801334 4.083176 4.636715 4.760234 2.962854 1.790344 0.000000 2.133312 3.260390 3.059930 2.229520 1.106501 3.318921 4.419530 4.286011 3.427497 5.138651 4.448943 5.213074 3.887288 2.931155 2.369902 0.000000 2.093312 3.101202 3.213599 2.249294 1.104588 4.181620 4.234741 5.197143 4.597360 6.330579 5.848790 6.614340 3.230168 2.456592 3.055694 1.806122 0.000000 2.676914 2.735337 2.178772 3.883372 3.796451 3.503756 1.105109 4.365460 4.302616 5.655437 5.605970 6.182213 2.368636 4.429214 4.687921 4.712058 4.083161 0.000000 3.425741 2.824927 2.179124 4.216992 4.508357 2.801434 1.103305 3.218133 3.764414 4.375715 4.790352 5.047373 2.878227 4.938453 4.668386 5.233480 5.146699 1.805066 0.000000 2.673437 3.439870 2.168496 4.452174 4.097102 2.784168 1.101890 3.821223 3.112274 4.831822 4.291588 5.028801 3.585971 5.303533 4.969784 4.682360 4.656777 1.788500 1.788197 0.000000 4.106695 2.567659 2.744380 3.363862 4.346292 2.165283 3.490299 1.095456 3.430158 2.190683 3.919564 3.450858 3.355433 4.118727 3.029742 4.679525 5.314437 4.292235 3.118856 4.163399 0.000000 2.486031 4.045010 2.741865 4.175101 3.386788 2.167523 3.390314 3.431484 1.095371 3.919813 2.188083 3.449625 4.748825 5.238347 4.204748 3.190729 4.226476 4.184612 4.063975 2.948240 4.322283 0.000000 5.878005 4.940513 4.741350 5.374303 6.106213 3.445772 5.447375 2.177445 3.920925 1.096239 3.440082 2.179871 5.827090 6.205641 4.668517 6.029885 7.189076 6.441655 5.036960 5.739885 2.525525 5.015993 0.000000 4.877219 5.849564 4.737127 5.919796 5.461752 3.445332 5.378234 3.920500 2.176970 3.439863 1.096180 2.180083 6.729226 7.004353 5.510881 4.959785 6.422511 6.364887 5.668726 4.918558 5.015688 2.521654 4.347284 0.000000 6.165878 6.185418 5.473212 6.386295 6.540006 3.935468 6.169304 3.444966 3.445006 2.182158 2.182473 1.096112 7.141801 7.389430 5.695103 6.141830 7.628640 7.249280 6.049779 6.031299 4.360088 4.358063 2.513443 2.513509 0.000000 C10H13NO 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 0 150.11309999999997 AuxInfo=1/0/N:7,12,10,11,8,9,4,5,6,3,2,1/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,9.3/rA:25ONCCCC3CC3C3C3C3C3HHHHHHHHHHHHH/rB:;s1s2;s2;s1s4;s3;s3;s6;s6;s8;s9;s10s11;s2;s4;s4;s5;s5;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.6954544 0.6716845 0.6583917 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= 4851 NPrTT= 24601 LenC2= 4671 LenP2D= 16527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.02D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -517.938572677952 -518.005143162274 -0.066570484322 -518.124712475369 -0.119569313096 -518.128067549217 -0.003355073847 -518.133016113032 -0.004948563816 -518.133241538908 -0.000225425875 -518.133251123793 -0.000009584885 -518.133254275343 -0.000003151550 -518.133192887244 0.000061388099 -518.133193141561 -0.000000254317 -518.133193110348 0.000000031212 -518.133193179527 -0.000000069179 -518.133193182207 -0.000000002680 -518.133193182288 -0.000000000081 -518.133193182324 -0.000000000036 -518.133193182313 0.000000000012 -518.133193182 16 5.154766429135e+02 -2.614858710409e+03 8.770875815137e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178121. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.75D-15 1.28D-09 XBig12= 1.99D+02 8.04D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.75D-15 1.28D-09 XBig12= 3.87D+01 1.30D+00. 75 vectors produced by pass 2 Test12= 5.75D-15 1.28D-09 XBig12= 1.72D-01 5.79D-02. 75 vectors produced by pass 3 Test12= 5.75D-15 1.28D-09 XBig12= 2.84D-05 7.89D-04. 40 vectors produced by pass 4 Test12= 5.75D-15 1.28D-09 XBig12= 8.54D-09 1.28D-05. 3 vectors produced by pass 5 Test12= 5.75D-15 1.28D-09 XBig12= 1.13D-12 9.23D-08. 1 vectors produced by pass 6 Test12= 5.75D-15 1.28D-09 XBig12= 5.05D-16 2.31D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 344 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 136.008 0.553 109.315 6.515 2.172 84.362 228.803 -1.380 223.903 20.800 5.494 128.357 (Enter /mnt/data/applications/G09/g09/l716.exe) PT938.900S 2018-03-21T13:02:45.000+01:00 -18.75114 -13.99489 -9.98100 -9.93654 -9.92744 -9.90589 -9.90125 -9.90073 -9.90062 -9.89638 -9.89628 -9.88836 -0.93551 -0.81696 -0.76959 -0.71071 -0.66670 -0.66410 -0.62645 -0.56532 -0.55282 -0.53488 -0.50593 -0.45729 -0.45481 -0.41450 -0.41051 -0.40896 -0.38567 -0.37893 -0.36877 -0.36436 -0.34996 -0.33315 -0.32853 -0.32181 -0.31220 -0.29845 -0.29112 -0.26918 -0.21998 -0.21766 -0.20520 -0.19198 -0.03494 -0.03156 0.04944 0.07199 0.08553 0.10115 0.10929 0.11033 0.11603 0.12296 0.13679 0.14363 0.15248 0.15405 0.16431 0.16495 0.18201 0.19162 0.19614 0.20202 0.21086 0.21921 0.22657 0.24221 0.25308 0.26002 0.26426 0.26752 0.27820 0.28886 0.29827 0.31250 0.32927 0.33816 0.34337 0.35997 0.36660 0.37139 0.38027 0.38305 0.39284 0.40120 0.41564 0.42070 0.43620 0.44631 0.46955 0.48200 0.49054 0.51585 0.52415 0.54683 0.56008 0.59070 0.60915 0.62044 0.63741 0.64296 0.67217 0.71783 0.72709 0.75342 0.81104 0.86115 0.89524 0.91618 0.91895 0.92336 0.93514 0.95150 0.99161 1.02604 1.03329 1.04483 1.06412 1.07918 1.10748 1.11302 1.12358 1.14231 1.17546 1.18542 1.22413 1.24818 1.27769 1.30812 1.37288 1.50198 1.53897 1.76551 22.31314 22.50034 22.54670 22.56562 22.59926 22.62181 22.64901 22.68145 22.69476 22.78841 31.51658 41.56908 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 O N C C C C C C C C C C H H H H H H H H H H H H H -0.281949 -0.321542 0.086940 -0.484315 -0.298788 0.405445 -0.722068 -0.386945 -0.386537 -0.223869 -0.224218 -0.242623 0.268100 0.233862 0.248835 0.210352 0.208720 0.219661 0.231534 0.246933 0.272264 0.267389 0.223358 0.223669 0.225792 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.281949 -0.053442 0.086940 -0.001619 0.120284 0.405445 -0.023940 -0.114681 -0.119148 -0.000511 -0.000549 -0.016831 0.00000 3.69568096e-01 3.58215605e-01 -2.73050583e-01 1.36008110e+02 5.53186333e-01 1.09314693e+02 6.51465403e+00 2.17228582e+00 8.43621792e+01 -14.2062 -10.7519 -0.0004 0.0005 0.0009 6.4795 44.5146 66.2169 107.3491 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 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 44.4567 66.1901 107.3405 176.2289 207.8307 210.3471 284.5469 300.8295 342.6544 407.5923 464.5243 488.3495 565.1095 614.5436 636.1997 676.7451 711.3171 711.6866 752.0624 762.4544 774.5445 828.2257 865.9185 905.6152 924.4663 940.4962 951.5425 989.5045 989.9078 999.1845 1022.2293 1041.0614 1056.0896 1067.9089 1089.9605 1120.4534 1162.3582 1169.1890 1178.2436 1195.0341 1219.0970 1281.1324 1304.2446 1305.9961 1317.1803 1379.7373 1384.2792 1423.6409 1434.5579 1456.4332 1468.0835 1470.9608 1481.1789 1485.7759 1590.6780 1610.2681 2990.5467 2994.7787 3028.0379 3052.1883 3094.4684 3098.1391 3112.7416 3120.2175 3130.1235 3144.8585 3152.5688 3163.4134 3428.7801 3.4424 2.6977 2.5567 2.8745 1.4594 1.9560 3.1635 3.2084 3.9649 2.9030 4.3674 3.3949 3.1040 6.3580 3.4279 3.3339 3.1417 2.0215 2.5992 3.0405 1.8675 1.4888 1.2443 3.2455 1.5150 1.5013 5.6851 2.5205 1.9930 1.3100 2.4147 2.8524 1.9665 1.6370 1.7114 1.7816 1.2821 1.0550 1.1251 1.5416 3.2056 2.2799 1.2309 1.2872 1.3525 8.2301 1.2647 1.3029 1.9439 1.0740 1.2904 1.1028 1.6061 1.0841 6.4283 6.1338 1.0577 1.0365 1.0622 1.1073 1.0994 1.1068 1.0996 1.0845 1.0882 1.0924 1.0955 1.1009 1.0748 0.0040 0.0070 0.0174 0.0526 0.0371 0.0510 0.1509 0.1711 0.2743 0.2842 0.5553 0.4770 0.5840 1.4147 0.8175 0.8996 0.9366 0.6033 0.8662 1.0414 0.6601 0.6017 0.5497 1.5683 0.7629 0.7824 3.0328 1.4540 1.1506 0.7706 1.4867 1.8214 1.2923 1.0999 1.1979 1.3178 1.0206 0.8497 0.9203 1.2972 2.8070 2.2047 1.2337 1.2935 1.3825 9.2310 1.4279 1.5558 2.3570 1.3423 1.6387 1.4058 2.0760 1.4100 9.5832 9.3707 5.5733 5.4769 5.7381 6.0774 6.2029 6.2592 6.2773 6.2208 6.2818 6.3654 6.4149 6.4911 7.4449 0.1536 3.0428 1.4037 4.6705 0.4745 0.6508 0.6032 3.8281 11.4888 0.0866 11.8156 5.5699 34.4163 0.2769 11.8072 9.2270 53.4828 57.7130 68.2429 28.3273 40.5083 3.4198 0.0902 7.4708 2.8830 1.3918 65.5085 0.1481 0.2449 1.4106 13.7513 4.7161 20.7797 19.6239 6.5452 13.7127 1.7816 0.0204 4.0399 2.7736 37.5603 49.2924 2.2799 2.5508 8.2568 0.7576 26.9270 11.5560 20.7776 6.4734 3.8380 10.9097 10.4266 1.7266 0.1712 1.6807 67.7295 20.1525 43.2701 28.8768 26.6779 51.3222 11.2067 0.0788 11.1660 16.8004 23.0477 21.8510 1.5631 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.01 0.02 -0.06 0.01 0.01 0.09 0.00 -0.03 0.02 0.02 0.11 0.06 -0.10 0.09 -0.07 0.01 -0.01 0.01 0.01 -0.13 0.00 0.05 0.00 -0.18 -0.03 -0.02 0.19 0.05 0.00 -0.20 -0.03 -0.02 0.18 0.01 -0.01 -0.02 0.00 -0.03 0.11 0.07 0.07 0.14 0.06 0.23 0.06 -0.23 0.21 -0.05 -0.14 0.01 -0.21 0.01 -0.16 0.00 0.02 -0.16 0.06 0.01 -0.15 -0.06 0.08 0.00 -0.29 -0.07 -0.03 0.32 0.09 0.00 -0.35 -0.06 -0.02 0.32 0.02 -0.01 -0.04 -0.03 -0.02 -0.07 -0.02 0.00 -0.01 -0.03 -0.01 -0.05 0.06 0.01 0.00 0.29 0.04 0.05 -0.03 0.00 -0.05 -0.05 -0.05 -0.05 -0.01 0.00 -0.06 -0.06 0.00 0.03 -0.03 0.01 0.00 -0.07 0.01 0.10 -0.06 0.02 0.10 -0.05 0.03 0.03 -0.02 0.13 -0.01 0.01 -0.14 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