Gaussian 09 GINC-KIMIK2103 CBGUSER 000116853 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:7,8,10,12,9,5,11,4,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.2/rA:27ON2CCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s3;s3;s6;s9;s2;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11131.inp" -scrdir="/scratch/" chk=000116853.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000116853 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 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 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 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 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 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 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 3 4 6 11 7 8 13 5 14 15 6 16 17 9 18 19 20 21 22 23 10 24 12 25 12 26 27 1.4244 1.4201 1.3443 1.352 1.5211 1.5211 1.0973 1.5248 1.0936 1.0966 1.5094 1.0977 1.0966 1.3773 1.0957 1.0948 1.0955 1.0942 1.0954 1.0957 1.3905 1.0841 1.3906 1.0859 1.3856 1.085 1.0838 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 6 1 1 1 7 7 8 1 1 1 5 5 14 4 4 4 6 6 16 2 2 5 3 3 3 18 18 19 3 3 3 21 21 22 6 6 10 9 9 12 2 2 12 10 10 11 1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 11 7 8 13 8 13 13 5 14 15 14 15 15 6 16 17 16 17 17 5 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 12 25 25 12 26 26 11 27 27 111.4173 115.7118 109.2132 109.216 109.0703 111.877 109.6156 107.8011 109.7575 111.4426 109.9165 106.1101 110.4656 109.0887 112.349 109.3549 110.1702 108.0679 110.0296 106.6838 115.9547 125.3194 118.7259 110.7483 111.9898 111.5905 106.0631 108.296 107.9156 111.4777 110.3447 110.8491 108.6217 108.7299 106.6673 117.2861 122.2768 120.437 119.7318 120.1394 120.1288 124.0461 115.1692 120.7847 117.9048 121.0066 121.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 3 11 11 6 6 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 14 14 14 15 15 15 4 4 16 16 17 17 2 2 5 5 6 6 24 24 9 9 25 25 2 2 26 26 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 11 3 3 3 4 4 4 6 6 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 7 8 13 5 14 15 5 9 12 26 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 16 17 6 16 17 6 16 17 2 9 2 9 2 9 10 24 10 24 12 25 12 25 11 27 11 27 10 27 10 27 60.0 -177.361 -59.7772 179.9987 -62.7537 58.311 -179.9939 0.0019 -0.0042 179.9805 165.1153 -76.7153 44.3885 44.0829 162.2523 -76.6439 -75.4443 42.7251 163.8289 178.4231 57.6345 -60.3054 -60.5461 178.6653 60.7254 60.0429 -60.7457 -178.6856 -61.7256 58.2636 175.2129 177.7401 -62.2707 54.6786 59.6329 179.622 -63.4286 90.0008 -89.9953 -30.7324 149.2714 -146.8587 33.1452 -0.0013 -179.874 179.9945 0.1218 0.0027 -179.9637 179.8779 -0.0885 -0.0049 -179.9934 179.9616 -0.0269 0.0058 179.9943 -179.9782 0.0103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 143 162 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4928 LenP2D= 16808. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 1.76D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 143 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00168 0.00295 0.00419 0.00546 0.01151 0.01976 0.02197 0.02245 0.02258 0.02265 0.02362 0.02491 0.02655 0.04239 0.04461 0.04937 0.05503 0.05563 0.05666 0.05755 0.05769 0.05813 0.06069 0.07741 0.08644 0.10875 0.12290 0.13455 0.15023 0.15645 0.15890 0.15944 0.15981 0.16007 0.16028 0.16057 0.16107 0.16336 0.17239 0.19236 0.19951 0.22076 0.22544 0.23113 0.25251 0.26149 0.28231 0.30153 0.30595 0.31570 0.33646 0.33981 0.34031 0.34155 0.34175 0.34178 0.34263 0.34310 0.34417 0.34582 0.34786 0.35315 0.35469 0.35581 0.36827 0.37488 0.40879 0.43013 0.43945 0.46066 0.46518 0.49081 0.53964 0.56560 RFO step: Lambda=-2.16833677D-08. 1 2 3 0.00294317 0.00000408 0.00000000 0.00000224 0.00000005 0.00000005 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 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 2.79946 2.77554 2.59350 2.58111 2.91450 2.89776 2.10665 2.91206 2.09908 2.10211 2.86723 2.08986 2.08669 2.68378 2.08950 2.08758 2.08830 2.08793 2.08547 2.08770 2.66755 2.06625 2.67352 2.07052 2.66973 2.07245 2.06897 1.99632 2.06095 1.95134 1.83931 1.88640 1.96560 1.90589 1.91293 1.88044 1.92605 1.92609 1.91143 1.92712 1.89288 1.97418 1.88069 1.89504 1.93236 1.88623 1.89368 2.03031 2.12853 2.12416 1.92393 1.95149 1.92231 1.87986 1.89211 1.89257 1.93095 1.92494 1.92301 1.89786 1.89521 1.89101 2.08112 2.07969 2.12225 2.07753 2.10161 2.10405 2.15552 2.01935 2.10832 2.06267 2.11962 2.10090 1.19028 -2.95199 -0.90783 2.88844 -1.30862 0.78321 3.12915 0.00779 0.00192 3.14048 3.08880 -1.10382 1.00169 1.02163 3.11220 -1.06548 -1.10771 0.98286 3.08836 3.10156 1.00110 -1.08573 -1.04989 3.13284 1.04601 1.07547 -1.02498 -3.11182 -1.23088 0.91096 2.95874 2.95692 -1.18443 0.86336 0.87371 3.01555 -1.21986 -1.77096 1.35045 2.39938 -0.76240 0.32764 -2.83414 -0.01079 3.11423 -3.13106 -0.00605 0.00399 -3.13816 -3.12061 0.02043 0.00503 -3.13733 -3.13600 0.00481 -0.00834 3.13402 3.13644 -0.00439 -0.00003 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00002 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00010 -0.00002 -0.00010 0.00007 0.00001 0.00003 0.00002 -0.00002 0.00001 0.00000 -0.00002 -0.00001 0.00003 0.00004 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00007 0.00005 0.00005 0.00000 -0.00006 -0.00001 0.00000 0.00016 0.00004 0.00002 0.00000 0.00006 -0.00005 -0.00008 0.00006 0.00002 -0.00008 0.00007 0.00008 -0.00013 0.00005 -0.00019 0.00013 0.00002 -0.00006 0.00021 -0.00012 0.00001 -0.00001 -0.00001 0.00002 -0.00009 0.00005 0.00000 0.00005 -0.00002 -0.00004 0.00013 -0.00011 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00001 0.00009 -0.00010 -0.00004 -0.00003 0.00006 0.00000 -0.00005 0.00006 -0.00051 -0.00056 -0.00046 -0.00180 -0.00174 -0.00170 -0.00050 -0.00004 0.00001 -0.00008 0.00091 0.00086 0.00081 0.00093 0.00088 0.00083 0.00094 0.00089 0.00084 0.00073 0.00067 0.00066 0.00072 0.00066 0.00066 0.00063 0.00057 0.00057 -0.00043 -0.00053 -0.00059 -0.00039 -0.00049 -0.00055 -0.00042 -0.00051 -0.00058 0.00184 0.00138 0.00184 0.00138 0.00189 0.00143 0.00006 0.00025 0.00055 0.00074 -0.00006 -0.00005 -0.00025 -0.00024 0.00003 0.00009 0.00002 0.00008 -0.00001 -0.00006 0.00009 0.00004 -0.00004 0.00003 0.00003 0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00005 -0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 -0.00003 -0.00002 0.00003 -0.00001 -0.00005 -0.00001 0.00002 0.00002 0.00005 -0.00006 0.00002 0.00002 0.00001 -0.00004 -0.00004 -0.00015 0.00015 0.00006 -0.00004 0.00003 0.00004 0.00003 -0.00006 0.00000 0.00000 0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 -0.00062 -0.00063 -0.00064 -0.00043 -0.00041 -0.00048 0.00014 0.00002 -0.00027 0.00006 0.00006 0.00003 0.00002 0.00006 0.00003 0.00002 0.00003 0.00000 -0.00001 0.00016 0.00016 0.00016 0.00018 0.00019 0.00018 0.00021 0.00021 0.00021 -0.00068 -0.00074 -0.00070 -0.00065 -0.00071 -0.00067 -0.00062 -0.00068 -0.00064 0.00022 0.00035 0.00041 0.00053 0.00036 0.00048 0.00013 0.00010 0.00000 -0.00003 -0.00003 -0.00015 0.00000 -0.00012 -0.00020 -0.00021 -0.00008 -0.00009 0.00036 0.00037 0.00002 0.00003 -0.00014 0.00001 -0.00007 0.00007 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00003 0.00001 0.00002 0.00005 0.00000 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00003 0.00005 0.00000 -0.00003 0.00000 0.00000 0.00013 0.00001 0.00005 -0.00001 0.00001 -0.00006 -0.00006 0.00008 0.00006 -0.00014 0.00008 0.00010 -0.00012 0.00001 -0.00023 -0.00002 0.00017 0.00000 0.00017 -0.00009 0.00005 0.00002 -0.00007 0.00002 -0.00009 0.00006 -0.00003 0.00007 -0.00003 -0.00004 0.00015 -0.00012 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00008 -0.00008 -0.00003 -0.00004 0.00007 0.00001 -0.00007 0.00006 -0.00114 -0.00119 -0.00110 -0.00223 -0.00215 -0.00218 -0.00036 -0.00002 -0.00026 -0.00003 0.00097 0.00089 0.00083 0.00099 0.00091 0.00085 0.00097 0.00089 0.00083 0.00089 0.00083 0.00082 0.00091 0.00085 0.00084 0.00085 0.00079 0.00078 -0.00111 -0.00127 -0.00129 -0.00103 -0.00119 -0.00122 -0.00104 -0.00119 -0.00122 0.00206 0.00173 0.00224 0.00191 0.00225 0.00191 0.00019 0.00035 0.00054 0.00071 -0.00009 -0.00019 -0.00025 -0.00036 -0.00017 -0.00012 -0.00006 -0.00002 0.00036 0.00031 0.00011 0.00007 2.79932 2.77555 2.59343 2.58118 2.91451 2.89777 2.10667 2.91205 2.09908 2.10211 2.86720 2.08987 2.08671 2.68382 2.08950 2.08760 2.08831 2.08793 2.08548 2.08771 2.66753 2.06628 2.67358 2.07053 2.66970 2.07245 2.06897 1.99645 2.06096 1.95139 1.83930 1.88640 1.96553 1.90583 1.91300 1.88050 1.92591 1.92617 1.91153 1.92701 1.89289 1.97395 1.88067 1.89520 1.93237 1.88640 1.89359 2.03036 2.12855 2.12409 1.92395 1.95139 1.92237 1.87983 1.89218 1.89254 1.93091 1.92510 1.92290 1.89785 1.89524 1.89099 2.08110 2.07970 2.12226 2.07753 2.10168 2.10397 2.15549 2.01931 2.10838 2.06268 2.11955 2.10096 1.18915 -2.95318 -0.90893 2.88621 -1.31077 0.78103 3.12879 0.00777 0.00166 3.14045 3.08977 -1.10293 1.00252 1.02263 3.11311 -1.06462 -1.10674 0.98375 3.08920 3.10245 1.00193 -1.08491 -1.04898 3.13369 1.04685 1.07632 -1.02420 -3.11104 -1.23198 0.90969 2.95745 2.95589 -1.18562 0.86214 0.87267 3.01435 -1.22107 -1.76890 1.35218 2.40162 -0.76049 0.32988 -2.83222 -0.01060 3.11458 -3.13052 -0.00534 0.00390 -3.13836 -3.12086 0.02007 0.00486 -3.13746 -3.13607 0.00480 -0.00798 3.13433 3.13655 -0.00432 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000028 0.000007 0.008475 0.002943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.644865e-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 R27 1 1 2 2 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 3 4 6 11 7 8 13 5 14 15 6 16 17 9 18 19 20 21 22 23 10 24 12 25 12 26 27 1.4814 1.4688 1.3724 1.3659 1.5423 1.5334 1.1148 1.541 1.1108 1.1124 1.5173 1.1059 1.1042 1.4202 1.1057 1.1047 1.1051 1.1049 1.1036 1.1048 1.4116 1.0934 1.4148 1.0957 1.4128 1.0967 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A47 3 6 1 1 1 7 7 8 1 1 1 5 5 14 4 4 4 6 6 16 2 2 5 3 3 3 18 18 19 3 3 3 21 21 22 6 6 10 9 9 12 2 2 12 10 10 11 1 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 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 11 7 8 13 8 13 13 5 14 15 14 15 15 6 16 17 16 17 17 5 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 12 25 25 12 26 26 11 27 27 114.3809 118.0836 111.8036 105.3846 108.0825 112.6203 109.1994 109.6026 107.741 110.3544 110.3569 109.5171 110.4161 108.4542 113.1121 107.7553 108.5776 110.7163 108.0728 108.4997 116.3282 121.956 121.7053 110.233 111.8121 110.1401 107.708 108.41 108.436 110.6354 110.2912 110.1805 108.7396 108.5878 108.3468 119.2393 119.1576 121.5961 119.0335 120.4132 120.5534 123.502 115.7 120.7977 118.1821 121.4452 120.3726 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 4 3 3 3 11 11 6 6 1 1 1 8 8 8 13 13 13 1 1 1 7 7 7 13 13 13 1 1 1 14 14 14 15 15 15 4 4 16 16 17 17 2 2 5 5 6 6 24 24 9 9 25 25 2 2 26 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 11 11 11 3 3 3 4 4 4 6 6 11 11 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 7 8 13 5 14 15 5 9 12 26 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 6 16 17 6 16 17 6 16 17 2 9 2 9 2 9 10 24 10 24 12 25 12 25 11 27 11 27 10 27 10 68.1981 -169.1367 -52.0149 165.4956 -74.9782 44.8745 179.2871 0.4466 0.1099 179.936 176.9755 -63.2439 57.3928 58.5354 178.316 -61.0473 -63.4671 56.3135 176.9502 177.7062 57.3588 -62.2079 -60.1541 179.4985 59.9317 61.6201 -58.7273 -178.294 -70.524 52.1941 169.5235 169.4193 -67.8626 49.4668 50.0599 172.778 -69.8926 -101.4687 77.3749 137.4741 -43.6822 18.7722 -162.3841 -0.6181 178.4321 -179.3965 -0.3464 0.2285 -179.8034 -178.7977 1.1705 0.2884 -179.7561 -179.6798 0.2758 -0.4776 179.5663 179.7048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:7,8,10,12,9,5,11,4,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.2/rA:27ON2CCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s3;s3;s6;s9;s2;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.092470 0.000000 1.424385 4.418039 0.000000 1.420101 3.258670 2.350068 0.000000 2.409458 2.421057 3.695061 1.524757 0.000000 2.935552 1.344290 4.247961 2.520606 1.509407 0.000000 2.401801 5.469632 1.521105 2.807632 4.195574 5.155758 0.000000 2.401810 4.879116 1.521067 3.684502 4.806819 5.093652 2.520247 0.000000 3.948338 2.417586 5.079107 3.319014 2.484639 1.377261 6.022682 6.001907 0.000000 4.887140 2.795369 5.961887 4.529179 3.749593 2.363555 7.088465 6.652314 1.390545 0.000000 4.188120 1.351960 5.376899 4.435344 3.653430 2.282952 6.589179 5.641082 2.728702 2.378421 0.000000 4.999102 2.417647 6.103436 5.003399 4.220853 2.711622 7.350596 6.498906 2.405262 1.390578 1.385552 0.000000 2.062591 4.739553 1.097301 2.596107 4.001167 4.393475 2.153716 2.130312 4.945669 5.766787 5.555298 6.051995 0.000000 2.085198 4.171107 2.652203 1.093579 2.108596 3.428444 2.464870 4.058903 4.213641 5.502325 5.421107 6.027400 3.016684 0.000000 2.068897 3.705411 2.595894 1.096644 2.167212 2.777646 3.182689 3.984044 3.129438 4.292154 4.676368 4.967195 2.355826 1.784080 0.000000 2.648212 2.515232 3.981468 2.153915 1.097736 2.123936 4.330785 4.916912 3.320221 4.449029 3.839714 4.669257 4.540441 2.443120 3.068946 0.000000 3.356475 3.274938 4.502807 2.163437 1.096590 2.148173 4.791873 5.749579 2.631218 3.989230 4.383727 4.719933 4.692371 2.404312 2.529076 1.760316 0.000000 3.343292 6.427846 2.166807 3.865606 5.280556 6.178253 1.095655 2.663671 7.009470 8.018109 7.482767 8.242487 2.602582 3.528047 4.114246 5.408537 5.873884 0.000000 2.823337 5.746132 2.181642 2.668553 4.083752 5.177684 1.094829 3.462898 5.880575 7.048847 6.894865 7.512083 2.417569 2.085769 2.842905 4.374984 4.447027 1.750124 0.000000 2.571932 5.409173 2.177211 2.994223 4.119151 5.206915 1.095505 2.927592 6.241394 7.345391 6.619027 7.522302 3.063403 2.488680 3.677326 3.977387 4.726904 1.776006 1.771070 0.000000 3.361315 5.940442 2.174790 4.511080 5.762619 6.093367 2.794344 1.094207 6.913979 7.551542 6.653867 7.440208 2.482068 4.766504 4.672907 5.919883 6.643899 2.494230 3.704156 3.356776 0.000000 2.646744 4.482937 2.161518 3.965586 4.900111 4.852235 3.469969 1.095421 5.673686 6.113528 5.015089 5.821903 2.470521 4.583413 4.158602 5.081624 5.899982 3.702854 4.305423 3.887002 1.778403 0.000000 2.675187 4.936354 2.168044 4.015180 4.952986 5.322330 2.786922 1.095662 6.404265 7.075421 5.766268 6.800011 3.053781 4.275913 4.562943 4.816410 5.934440 2.954409 3.841672 2.774913 1.779805 1.757526 0.000000 4.337124 3.394882 5.341544 3.403553 2.712353 2.160271 6.111727 6.454088 1.084101 2.153196 3.812669 3.391570 5.090724 4.135599 3.005002 3.681406 2.465416 7.092378 5.775692 6.396953 7.290452 6.244140 6.930829 0.000000 5.801679 3.881242 6.780854 5.345125 4.632372 3.356959 7.896490 7.510399 2.151522 1.085873 3.370263 2.151440 6.454338 6.284225 4.945514 5.407481 4.705871 8.799093 7.769983 8.231643 8.347354 6.949596 8.015797 2.484967 0.000000 4.705770 2.062246 5.824966 5.192211 4.482780 3.248694 7.064761 5.824295 3.812989 3.374455 1.085040 2.153128 6.103788 6.145576 5.529995 4.477751 5.292058 7.894421 7.506994 7.023790 6.827028 5.120178 5.819603 4.896682 4.286308 0.000000 5.964114 3.390768 6.997169 6.050401 5.304161 3.795152 8.308615 7.259688 3.395041 2.158984 2.155302 1.083841 6.901946 7.089387 5.967638 5.724139 5.787774 9.156867 8.506636 8.506081 8.160523 6.479916 7.569660 4.298724 2.493975 2.500547 0.000000 1.9207829 0.4713350 0.4223334 -9.92323 -9.91417 -9.90488 -9.90371 -9.88641 -9.87460 -9.87027 -0.94641 -0.87071 -0.73447 -0.72852 -0.69969 -0.65780 -0.61949 -0.57810 -0.57141 -0.53241 -0.51275 -0.46646 -0.44806 -0.43922 -0.41565 -0.40608 -0.40528 -0.38325 -0.36691 -0.35714 -0.35256 -0.33785 -0.33663 -0.32469 -0.31549 -0.30322 -0.30097 -0.29050 -0.25435 -0.24855 -0.23052 -0.19495 -0.18926 -0.05085 -0.03544 0.08713 0.09393 0.10106 0.10563 0.11015 0.11815 0.12239 0.13398 0.13553 0.13761 0.15350 0.16037 0.16134 0.17320 0.18299 0.18834 0.19447 0.20190 0.20630 0.20854 0.21284 0.22439 0.23849 0.25060 0.26323 0.27443 0.27789 0.28687 0.29190 0.30374 0.31809 0.32617 0.33115 0.34232 0.35210 0.35471 0.36928 0.37135 0.37710 0.37927 0.39137 0.40077 0.41262 0.42043 0.42786 0.42963 0.44018 0.46979 0.48015 0.51344 0.52568 0.53738 0.56574 0.58185 0.60272 0.61542 0.63521 0.64508 0.68421 0.70243 0.75185 0.83831 0.84892 0.88823 0.89577 0.90708 0.91770 0.92141 0.95895 0.97046 0.97828 1.01000 1.02107 1.04532 1.07590 1.10079 1.10331 1.11349 1.12864 1.13715 1.15710 1.17113 1.20441 1.24674 1.26992 1.28920 1.32669 1.37884 1.44211 1.51536 1.80023 22.35495 22.48444 22.51184 22.54651 22.59520 22.64118 22.65100 22.65872 22.68612 22.76564 31.55658 41.57440 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 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 -18.74434 -13.98404 -9.93649 -9.93095 -9.92960 -9.92323 -9.91417 -9.90488 -9.90371 -9.88641 -9.87460 -9.87027 -0.94641 -0.87071 -0.73447 -0.72852 -0.69969 -0.65780 -0.61949 -0.57810 -0.57141 -0.53241 -0.51275 -0.46646 -0.44806 -0.43922 -0.41565 -0.40608 -0.40528 -0.38325 -0.36691 -0.35714 -0.35256 -0.33785 -0.33663 -0.32469 -0.31549 -0.30322 -0.30097 -0.29050 -0.25435 -0.24855 -0.23052 -0.19495 -0.18926 -0.05085 -0.03544 0.08713 0.09393 0.10106 0.10563 0.11015 0.11815 0.12239 0.13398 0.13553 0.13761 0.15350 0.16037 0.16134 0.17320 0.18299 0.18834 0.19447 0.20190 0.20630 0.20854 0.21284 0.22439 0.23849 0.25060 0.26323 0.27443 0.27789 0.28687 0.29190 0.30374 0.31809 0.32617 0.33115 0.34232 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5.891609 6.699650 2.615622 3.828261 3.194367 0.000000 2.617033 5.671461 2.177850 3.945917 4.708250 4.604947 3.513132 1.103584 3.917902 4.571581 6.099392 5.667155 2.508085 4.672346 4.123352 4.809039 5.748581 3.817086 4.362195 3.825137 1.795030 0.000000 2.656889 6.579885 2.177325 4.088190 4.971744 5.353004 2.812744 1.104763 4.851887 5.808275 7.266902 6.982477 3.097190 4.439824 4.591153 4.783223 5.970642 3.157190 3.833553 2.626122 1.794281 1.790510 0.000000 2.704747 3.416023 3.845700 3.284827 2.770777 2.173857 5.143190 3.892122 1.093413 2.192148 3.859412 3.440319 4.167805 4.221458 3.794621 2.650759 3.796730 5.989634 5.515584 5.240329 4.930878 3.288003 3.996088 0.000000 4.923042 3.932579 5.731183 5.359829 4.743154 3.441797 7.214435 5.526731 2.181529 1.095674 3.428559 2.185876 5.685585 6.423627 5.464077 4.897057 5.548448 7.887577 7.604055 7.499218 6.337107 4.563206 5.857271 2.539248 0.000000 6.082626 2.089859 6.973251 5.389571 4.545995 3.320180 8.134481 7.679555 3.863102 3.431408 1.096694 2.187513 6.505562 6.253839 4.981050 5.334314 4.479998 8.893476 7.921491 8.699421 8.457219 7.076233 8.277189 4.954765 4.354192 0.000000 6.283996 3.426489 7.087419 6.173361 5.401661 3.886047 8.511315 7.284550 3.440309 2.194630 2.181455 1.094850 6.719571 7.224604 5.934094 5.915441 5.804887 9.187266 8.626610 8.999658 8.026014 6.403596 7.829388 4.367850 2.542931 2.527864 0.000000 1.8470358 0.4598595 0.4014703 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= 147 147 147 147 147 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 5253 NPrTT= 26403 LenC2= 4924 LenP2D= 16762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.03D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.064771257576 -519.146847899699 -0.082076642123 -519.296130815015 -0.149282915316 -519.300419387406 -0.004288572390 -519.305394264321 -0.004974876915 -519.305705922119 -0.000311657798 -519.305735413214 -0.000029491095 -519.305737491368 -0.000002078154 -519.305641704765 0.000095786603 -519.305642120621 -0.000000415856 -519.305642016273 0.000000104348 -519.305642200705 -0.000000184432 -519.305642202292 -0.000000001586 -519.305642202438 -0.000000000146 -519.305642202463 -0.000000000026 -519.305642202463 0.000000000000 -519.305642202 16 5.175694537432e+02 -2.592970080684e+03 8.643587652234e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 2818572288 MDV= 2754350610 LenX= 2754350610 LenY= 2754327669 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.32643584e-02 -6.13888234e-01 -9.53921215e-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 26 27 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 1 1 0.017648242 0.016614674 0.015975313 0.003646379 0.010682959 0.008940585 -0.020735171 0.007827470 -0.003439622 0.012842988 -0.016438715 0.006816649 0.005114834 0.005146836 0.006974556 -0.034750981 -0.023485040 0.018872185 -0.015706794 -0.005694995 -0.006473924 0.006780456 0.004266966 0.004808670 0.014940743 -0.003202006 -0.017463584 0.013766937 -0.006504660 -0.017519776 -0.005927406 0.015700671 0.014243553 0.011848961 0.006894938 -0.006538873 0.000998283 -0.002856482 -0.012826088 -0.008642693 -0.007440322 -0.000068418 0.001340210 -0.003979418 -0.012040612 -0.003391712 0.002259846 0.003742319 -0.000809102 -0.006201585 -0.003903970 -0.006009692 0.002927941 -0.000955607 -0.000057298 -0.006300954 -0.001898463 0.000748567 0.002119047 0.006245561 -0.004960352 0.000211242 -0.003858942 0.004561220 0.003466616 -0.002509750 -0.002243434 -0.000289429 0.006199052 -0.002520279 -0.006490270 -0.001408561 0.004948589 -0.001612947 -0.005024481 0.001428931 0.007368951 0.003942622 0.005139575 0.005008670 -0.000830396 0.034750981 0.009613235 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -519.326274767006 -519.326329910742 -0.000055143736 -519.326330059181 -0.000000148439 -519.326330140470 -0.000000081290 -519.326330169295 -0.000000028825 -519.326330172224 -0.000000002929 -519.326330172286 -0.000000000063 -519.326330172318 -0.000000000031 -519.326330172327 -0.000000000009 -519.326330172 9 5.166630999837e+02 -2.567284296069e+03 8.520383396336e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=65943079. IVT= 88204 IEndB= 88204 NGot= 2818572288 MDV= 2754350610 LenX= 2754350610 LenY= 2754327669 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= 11325 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 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 -18.752753 -13.989980 -9.948183 -9.939317 -9.937866 -9.930115 -9.918513 -9.911234 -9.905924 -9.894258 -9.885454 -9.882087 -0.921427 -0.857029 -0.724879 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0.22231 -0.93753 0.32292 1.83142 1.71128 0.25734 -0.05889 -0.18014 1.33063 -2.49246 -0.70770 1.69807 -0.29647 2.00547 1.79232 0.08318 -0.05499 0.05874 -0.08354 0.01272 -0.05075 -0.00442 -0.00704 -0.01263 -0.05179 0.05024 0.03407 0.00357 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 26 H 1S 2S 27 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 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|26 H 1S|2S|27 H 1S|2S 1.13240 0.85938 0.94256 0.92393 1.17673 1.08658 1.14425 0.36181 0.33849 0.32484 1.15979 0.83029 0.89096 0.74534 0.90711 1.12046 0.88927 -0.03664 0.30572 0.22381 1.17451 0.81413 0.74899 0.50994 0.82274 0.90998 0.78984 0.05384 0.05240 0.05662 1.17444 0.81419 0.74764 0.60106 0.87998 0.78111 0.91427 0.10113 0.08925 0.13504 1.17424 0.81413 0.72449 0.67567 0.87232 0.92977 0.88770 0.07907 0.20618 0.15251 1.17447 0.81401 0.77066 0.37141 0.85778 0.88234 0.79907 -0.02946 0.08320 0.12892 1.17425 0.81435 0.72753 0.67919 0.88009 0.91418 0.91751 0.15200 0.21816 0.21433 1.17424 0.81429 0.72703 0.68947 0.92538 0.87117 0.91638 0.22593 0.14184 0.21204 1.17440 0.81406 0.75707 0.52481 0.90703 0.90509 0.80114 0.14095 0.11473 0.16445 1.17444 0.81415 0.76015 0.50532 0.88217 0.92042 0.79298 0.00631 0.14710 0.18715 1.17444 0.81418 0.76947 0.49195 0.87513 0.91866 0.78534 0.16550 0.17151 0.19939 1.17440 0.81418 0.75566 0.51117 0.90077 0.89793 0.81310 0.11757 -0.01764 0.21697 0.51664 0.30345 0.51670 0.28516 0.51351 0.28678 0.50913 0.27014 0.50809 0.26364 0.50838 0.27985 0.51247 0.26335 0.50794 0.26859 0.50926 0.29029 0.50964 0.25930 0.50839 0.27103 0.51196 0.22535 0.51542 0.24977 0.51697 0.24695 0.51395 0.25829 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 27 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 H H -0.290968 -0.036112 0.067010 -0.238104 -0.516095 0.147601 -0.691581 -0.697773 -0.303722 -0.190203 -0.365555 -0.184120 0.179909 0.198143 0.199712 0.220728 0.228269 0.211768 0.224178 0.223475 0.200451 0.231059 0.220581 0.262690 0.234815 0.236079 0.227765 0.00000 -4.55383032e-01 2.90763925e-01 -5.45585816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1575 0.7390 -1.3867 1.9517 -66.1878 -71.6190 -72.0232 5.7876 -2.7560 -0.9302 3.7555 -1.6756 -2.0798 5.7876 -2.7560 -0.9302 35.7506 21.4154 2.7113 5.0789 6.0197 -26.9271 0.6463 3.2870 -4.1369 -0.2208 -2740.5985 -524.3955 -440.5748 -80.2447 -160.9206 -48.7725 98.6424 -111.8052 102.9212 -570.8693 -550.4554 -161.2775 30.8821 -62.4388 -16.1238 0 -519.3263302 4.885E-9 1.389E-5 2.7921074,-1.2457987,-1.5463087,4.3029748,-2.0490378,-0.6916177 C01 [X(C10H15N1O1)] -0.455383 0.2907639 -0.5455858 @ -0.000036111 -0.000038947 -0.000005379 -0.000006232 -0.000006449 0.000001198 0.000025115 0.000009900 0.000019446 0.000018904 0.000050207 0.000010340 -0.000030800 -0.000034437 -0.000043109 0.000006464 0.000012369 -0.000000082 -0.000010501 0.000020443 -0.000009468 0.000007155 -0.000005573 -0.000006458 -0.000008813 -0.000021711 -0.000006708 0.000002253 0.000000389 0.000001725 0.000016433 0.000002861 0.000007835 0.000005545 -0.000006043 -0.000002651 0.000001501 -0.000006275 -0.000000961 -0.000004246 0.000001894 0.000007629 0.000007010 -0.000001242 0.000002135 -0.000002016 0.000017042 0.000011754 -0.000000344 0.000019368 0.000020327 0.000001971 -0.000011424 0.000000170 0.000001833 -0.000003223 0.000009054 -0.000000003 0.000001981 -0.000000183 -0.000002658 -0.000006859 -0.000001502 -0.000003958 0.000004129 -0.000012803 0.000006012 -0.000000536 0.000000007 0.000007183 0.000014255 0.000009293 0.000002907 -0.000005134 -0.000011630 -0.000000572 -0.000003340 0.000009635 -0.000004033 -0.000003644 -0.000009615 150.11309999999997 AuxInfo=1/0/N:7,8,10,12,9,5,11,4,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.2/rA:27ON2CCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s3;s3;s6;s9;s2;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2120 CBGUSER 000116853 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H15NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:7,8,10,12,9,5,11,4,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.2/rA:27ON2CCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s3;s3;s6;s9;s2;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10836.inp" -scrdir="/scratch/" chk=000116853-Freq.chk nprocshared=8 mem=21GB #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 000116853 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 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 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 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 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 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| 0.000318 0.000057 0.043823 0.013450 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.015069e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 679.2565183802 150 348 150 45 45 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 27 27 27 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 0 150.11309999999997 AuxInfo=1/0/N:7,8,10,12,9,5,11,4,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.2/rA:27ON2CCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s3;s3;s6;s9;s2;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.195578 0.000000 1.481411 5.269523 0.000000 1.468755 3.416520 2.479553 0.000000 2.431308 2.456160 3.782993 1.540996 0.000000 3.046357 1.372420 4.280565 2.551930 1.517271 0.000000 2.504090 6.332411 1.542287 3.081522 4.528788 5.388889 0.000000 2.398186 6.104460 1.533428 3.752740 4.773932 5.005046 2.559161 0.000000 3.148708 2.442065 4.284358 3.308868 2.565931 1.420194 5.609828 4.561057 0.000000 4.393487 2.836911 5.324590 4.570225 3.848966 2.442961 6.756178 5.416503 1.411606 0.000000 5.140660 1.365863 6.095636 4.591202 3.715614 2.348197 7.316747 6.722371 2.767091 2.425978 0.000000 5.273044 2.447789 6.167103 5.112163 4.308269 2.791932 7.550792 6.470268 2.435706 1.414769 1.412761 0.000000 2.112467 5.008947 1.114789 2.662829 3.984528 4.256476 2.179961 2.177424 4.356488 5.217894 5.727675 5.862330 0.000000 2.127446 4.266156 2.874211 1.110786 2.179964 3.493470 2.888309 4.246380 4.330988 5.634933 5.529247 6.154106 3.196822 0.000000 2.128699 3.242258 2.645965 1.112389 2.192720 2.745899 3.319299 4.002210 3.583612 4.623373 4.309955 4.937421 2.345502 1.803752 0.000000 2.582490 3.285504 4.044533 2.153394 1.105908 2.170777 4.697470 4.833505 2.787554 4.148945 4.440780 4.834625 4.510501 2.536519 3.083955 0.000000 3.377768 2.502688 4.617770 2.162917 1.104228 2.135635 5.158412 5.754409 3.431027 4.566776 3.859879 4.744973 4.720872 2.427454 2.575718 1.793685 0.000000 3.455931 7.203907 2.186504 4.083259 5.563059 6.315708 1.105718 2.805257 6.457455 7.501339 8.105309 8.284509 2.541440 3.924401 4.139083 5.777589 6.188489 0.000000 2.817535 6.115261 2.205702 2.829264 4.319643 5.327828 1.104699 3.524506 5.821680 7.004031 7.198940 7.636825 2.518313 2.360713 2.945635 4.620041 4.731056 1.784948 0.000000 2.747015 6.784370 2.184842 3.453556 4.716653 5.709787 1.105083 2.823331 5.861352 7.093895 7.821750 8.007753 3.099606 3.114009 3.984252 4.627672 5.368253 1.793213 1.792680 0.000000 3.379901 6.990307 2.183200 4.618884 5.765455 5.977768 2.821533 1.104885 5.544504 6.285671 7.549608 7.279853 2.532810 5.029716 4.708764 5.891609 6.699650 2.615622 3.828260 3.194367 0.000000 2.617033 5.671461 2.177851 3.945918 4.708250 4.604947 3.513133 1.103585 3.917902 4.571581 6.099392 5.667155 2.508085 4.672347 4.123353 4.809039 5.748581 3.817087 4.362196 3.825139 1.795031 0.000000 2.656888 6.579885 2.177325 4.088190 4.971744 5.353003 2.812744 1.104762 4.851887 5.808275 7.266901 6.982477 3.097189 4.439824 4.591153 4.783223 5.970643 3.157190 3.833552 2.626122 1.794280 1.790510 0.000000 2.704747 3.416023 3.845700 3.284827 2.770777 2.173856 5.143190 3.892122 1.093413 2.192148 3.859411 3.440319 4.167805 4.221458 3.794621 2.650759 3.796730 5.989635 5.515584 5.240329 4.930878 3.288003 3.996088 0.000000 4.923043 3.932579 5.731183 5.359829 4.743153 3.441797 7.214435 5.526731 2.181529 1.095673 3.428558 2.185876 5.685585 6.423628 5.464077 4.897058 5.548448 7.887577 7.604055 7.499219 6.337108 4.563206 5.857271 2.539248 0.000000 6.082626 2.089859 6.973251 5.389570 4.545995 3.320181 8.134481 7.679555 3.863102 3.431408 1.096695 2.187513 6.505562 6.253839 4.981050 5.334313 4.479998 8.893476 7.921491 8.699421 8.457219 7.076233 8.277189 4.954764 4.354192 0.000000 6.283996 3.426490 7.087419 6.173361 5.401660 3.886047 8.511314 7.284550 3.440309 2.194629 2.181455 1.094850 6.719570 7.224604 5.934094 5.915440 5.804887 9.187266 8.626610 8.999658 8.026013 6.403595 7.829388 4.367849 2.542930 2.527863 0.000000 C10H15NO 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 0 150.11309999999997 AuxInfo=1/0/N:7,8,10,12,9,5,11,4,3,6,2,1/E:(1,2)/CRV:3.3,4.3,5.3,7.3,10.3,11.2/rA:27ON2CCCC3CCC3C3C3C3HHHHHHHHHHHHHHH/rB:;s1;s1;s4;s2s5;s3;s3;s6;s9;s2;s10s11;s3;s4;s4;s5;s5;s7;s7;s7;s8;s8;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.8470357 0.4598595 0.4014704 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= 5253 NPrTT= 26403 LenC2= 4924 LenP2D= 16762. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 150 RedAO= T EigKep= 2.03D-03 NBF= 150 NBsUse= 150 1.00D-06 EigRej= -1.00D+00 NBFU= 150 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= 148 148 148 148 148 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -519.107079672565 -519.179611342271 -0.072531669706 -519.313429861140 -0.133818518869 -519.319199466003 -0.005769604863 -519.325935917659 -0.006736451655 -519.326268533650 -0.000332615991 -519.326301657401 -0.000033123751 -519.326303802801 -0.000002145400 -519.326355502458 -0.000051699658 -519.326355610239 -0.000000107780 -519.326355637914 -0.000000027675 -519.326355734326 -0.000000096412 -519.326355737566 -0.000000003241 -519.326355737812 -0.000000000246 -519.326355737834 -0.000000000022 -519.326355737833 0.000000000001 -519.326355738 16 5.166629472153e+02 -2.567284036547e+03 8.520382152138e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=65943331. IVT= 88456 IEndB= 88456 NGot= 2818572288 MDV= 2754350358 LenX= 2754350358 LenY= 2754327417 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= 11325 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=65862810. 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= 11325 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 5.63D-15 1.19D-09 XBig12= 1.75D+02 7.48D+00. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 5.63D-15 1.19D-09 XBig12= 6.08D+01 1.88D+00. 81 vectors produced by pass 2 Test12= 5.63D-15 1.19D-09 XBig12= 1.13D-01 4.41D-02. 81 vectors produced by pass 3 Test12= 5.63D-15 1.19D-09 XBig12= 1.96D-05 5.27D-04. 40 vectors produced by pass 4 Test12= 5.63D-15 1.19D-09 XBig12= 3.14D-09 6.80D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.19D-09 XBig12= 2.28D-13 5.48D-08. 1 vectors produced by pass 6 Test12= 5.63D-15 1.19D-09 XBig12= 1.66D-16 1.84D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 368 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 138.933 7.363 118.014 -15.363 4.920 85.993 210.946 14.469 219.458 -43.185 18.922 155.396 (Enter /mnt/data/applications/G09/g09/l716.exe) PT720.700S 2017-08-28T21:35:05.000+02:00 -18.75273 -13.98999 -9.94818 -9.93932 -9.93788 -9.93012 -9.91853 -9.91124 -9.90594 -9.89426 -9.88545 -9.88209 -0.92141 -0.85704 -0.72488 -0.72191 -0.69632 -0.65352 -0.62036 -0.57495 -0.56339 -0.52888 -0.51377 -0.45740 -0.44530 -0.42639 -0.41753 -0.40270 -0.39972 -0.37693 -0.36478 -0.35821 -0.34574 -0.34231 -0.33865 -0.32732 -0.31665 -0.30984 -0.30294 -0.29547 -0.25691 -0.25085 -0.22614 -0.19948 -0.19505 -0.05398 -0.04257 0.06911 0.08168 0.09200 0.10071 0.10760 0.11442 0.11636 0.12929 0.13337 0.13421 0.14484 0.15317 0.16228 0.16491 0.16853 0.17403 0.18087 0.19369 0.19963 0.20561 0.20760 0.20946 0.22735 0.23920 0.25138 0.26899 0.27341 0.27592 0.28566 0.29914 0.30483 0.30717 0.33226 0.33615 0.34461 0.34793 0.35354 0.35672 0.36901 0.37302 0.38626 0.39119 0.39327 0.40188 0.41502 0.42011 0.43038 0.44974 0.48330 0.49408 0.50177 0.52647 0.54114 0.57115 0.58642 0.61498 0.62264 0.65634 0.67009 0.69263 0.74656 0.80427 0.84220 0.86973 0.88386 0.90157 0.90751 0.92704 0.94936 0.95443 0.96920 0.99510 1.00832 1.01736 1.06049 1.07683 1.08786 1.10090 1.11521 1.12770 1.15109 1.15673 1.18124 1.21552 1.26921 1.27204 1.31584 1.36207 1.41639 1.49535 1.75900 22.34509 22.47363 22.48987 22.53413 22.58427 22.62838 22.63528 22.64006 22.67205 22.73504 31.53998 41.54356 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 27 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 H H -0.291026 -0.036023 0.067079 -0.238161 -0.516104 0.147373 -0.691529 -0.697833 -0.303436 -0.190278 -0.365544 -0.184092 0.179907 0.198149 0.199729 0.220754 0.228268 0.211777 0.224157 0.223460 0.200480 0.231050 0.220613 0.262526 0.234846 0.236091 0.227769 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 -0.291026 -0.036023 0.246986 0.159716 -0.067082 0.147373 -0.032136 -0.045690 -0.040910 0.044568 -0.129453 0.043676 0.00000 -4.86198112e-01 5.59768318e-01 -1.99479951e-01 1.38933209e+02 7.36297910e+00 1.18013650e+02 -1.53634246e+01 4.91961952e+00 8.59933392e+01 -8.1530 0.0005 0.0006 0.0007 4.7612 15.6505 24.4619 37.6212 46.9056 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 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|A|A|A 23.9276 37.3794 46.7555 113.1473 141.0913 174.9404 191.9756 240.7405 249.4962 315.9244 349.4097 389.0298 405.2604 448.4528 464.0433 515.1671 580.2566 620.5998 751.2784 759.0740 774.4788 793.5718 860.8363 896.5555 917.0507 923.6331 935.8445 952.7373 962.5804 978.7711 998.1583 1017.5063 1042.8086 1062.4857 1091.8438 1118.5332 1145.2100 1163.7618 1172.8767 1188.7319 1220.3807 1237.7138 1296.9109 1309.4069 1326.4625 1330.3353 1338.1571 1369.0693 1381.2410 1390.5075 1414.5371 1445.3875 1455.7597 1458.3734 1465.6350 1471.5291 1482.7373 1488.9330 1563.6120 1583.5646 2922.1478 2932.2836 2980.6860 2985.2297 2989.7263 3012.2428 3077.0133 3078.6097 3084.3335 3091.8090 3096.0259 3122.1626 3136.1652 3160.5044 3174.9005 4.0444 2.9389 3.6244 4.3325 2.9457 2.9445 1.0383 1.6739 1.6281 2.6543 2.3379 2.4356 3.4564 3.0034 2.3052 3.6692 3.0057 6.2254 1.6627 2.5804 3.5978 2.3744 2.5446 1.3255 1.2269 2.3030 1.4205 1.5381 4.4205 2.4576 1.3432 2.7477 2.2442 2.5344 1.6442 1.9006 1.8997 1.0883 1.5906 1.4319 1.3117 2.1352 1.9693 1.2448 2.3451 1.4312 1.5693 1.2665 1.3260 1.2316 1.9669 1.1117 1.0683 2.0719 1.0642 1.0487 1.0916 1.0577 5.8145 5.7856 1.0834 1.0558 1.0457 1.0886 1.0355 1.0665 1.0990 1.1012 1.1006 1.0994 1.1001 1.0879 1.0899 1.0966 1.0988 0.0014 0.0024 0.0047 0.0327 0.0345 0.0531 0.0225 0.0572 0.0597 0.1561 0.1682 0.2172 0.3345 0.3559 0.2925 0.5737 0.5963 1.4127 0.5529 0.8760 1.2715 0.8810 1.1110 0.6277 0.6079 1.1575 0.7330 0.8226 2.4132 1.3872 0.7885 1.6761 1.4379 1.6857 1.1549 1.4010 1.4679 0.8684 1.2892 1.1922 1.1510 1.9272 1.9515 1.2575 2.4311 1.4923 1.6557 1.3987 1.4906 1.4030 2.3187 1.3684 1.3339 2.5964 1.3468 1.3380 1.4139 1.3816 8.3757 8.5481 5.4505 5.3486 5.4741 5.7157 5.4536 5.7013 6.1307 6.1491 6.1691 6.1923 6.2128 6.2479 6.3161 6.4538 6.5260 1.2502 1.0801 1.0657 4.2821 4.5094 2.8905 0.2029 0.7519 2.7956 1.3231 0.6600 2.5998 4.7494 1.1928 3.5476 8.9620 9.8652 1.3512 38.9533 16.1319 9.5321 16.2672 5.3089 0.9349 2.4928 9.9932 2.3595 1.3533 0.3420 18.5234 0.4723 57.9160 4.4139 26.2872 8.9620 88.3132 20.8129 0.5691 15.1285 6.7242 10.0177 1.3314 0.9939 45.2510 1.5909 5.1885 3.4701 16.3334 21.2647 26.8053 14.7727 11.3407 12.3072 32.4161 2.7932 5.9171 3.7757 19.1271 11.1446 37.4747 45.7153 63.5926 9.3464 53.7717 19.3074 51.0946 27.5674 13.0179 12.8734 60.7147 40.0054 13.2644 15.4192 34.0506 7.2558 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 1 1 -0.03 0.02 -0.03 0.14 -0.06 0.12 -0.09 0.02 0.05 -0.01 0.05 -0.10 -0.01 0.01 -0.12 0.02 0.00 -0.07 -0.06 -0.02 0.08 -0.12 0.00 0.12 -0.07 0.04 -0.19 -0.02 0.02 -0.13 0.18 -0.07 0.18 0.10 -0.04 0.06 -0.15 0.08 0.03 0.00 0.04 -0.15 -0.02 0.12 -0.10 -0.01 -0.03 -0.11 -0.02 0.01 -0.15 -0.11 -0.02 0.14 -0.05 0.00 0.03 0.00 -0.07 0.10 -0.17 -0.01 0.18 -0.14 0.03 0.09 -0.06 -0.06 0.14 -0.16 0.08 -0.34 -0.09 0.05 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