Gaussian 09 GINC-KIMIK2034 CBGUSER 000292048 EM64L-G09RevD.01 10-Apr-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 208.12929999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,8,7,6,9,11,4,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:26OO1O1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s7;s1s7;s3s4s5;s8;s8;s12;s13;s14s15;s4;s10;s10;s5;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16691.inp" -scrdir="/scratch/" chk=000292048.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000292048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 12 12 13 13 14 14 15 15 16 10 26 9 11 6 11 17 9 11 20 7 8 9 10 12 13 18 19 14 21 15 22 16 23 16 24 25 1.4302 0.9785 1.2105 1.2131 1.4034 1.4336 1.0258 1.446 1.4065 1.0313 1.3635 1.4847 1.4653 1.5067 1.403 1.4022 1.1143 1.1059 1.397 1.0912 1.3976 1.0908 1.3994 1.0906 1.3989 1.0905 1.0907 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 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 10 6 6 11 9 9 11 4 4 7 6 6 9 6 6 12 2 2 5 1 1 1 7 7 18 3 3 4 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 11 17 17 11 20 20 7 8 8 9 10 10 12 13 13 5 7 7 7 18 19 18 19 19 4 5 5 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 110.9648 122.6737 120.2037 117.1217 124.8971 117.877 117.2249 120.8354 114.7656 124.399 121.3507 123.0813 115.5544 119.7681 119.762 120.47 116.5401 128.3962 115.0549 112.1608 102.3914 109.3162 111.4229 111.3094 109.8837 120.2392 124.592 115.1681 119.5727 120.2283 120.1984 119.551 120.1904 120.2585 120.119 119.8658 120.0153 120.1427 119.8429 120.0143 120.1442 119.9166 119.9392 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 26 11 11 17 17 6 6 17 17 11 11 20 20 9 9 20 20 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 13 13 6 6 12 12 8 8 21 21 8 8 22 22 12 12 23 23 13 13 24 24 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 10 10 10 6 6 6 6 11 11 11 11 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 7 18 19 7 8 7 8 3 5 3 5 2 7 2 7 3 4 3 4 9 10 9 10 12 13 12 13 2 5 2 5 1 18 19 1 18 19 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 25 63.1497 -177.2943 -60.8066 -0.7348 179.2048 179.5996 -0.4608 -179.0362 1.2606 0.6392 -179.064 178.246 -0.7683 -2.1251 178.8605 179.8439 -0.4675 0.2129 179.9014 -0.6532 177.948 179.4132 -1.9855 -75.6765 104.3493 104.2606 -75.7135 -177.5303 1.3446 3.7689 -177.3563 -65.6509 -179.7744 57.1862 113.0251 -1.0985 -124.1379 -179.7549 -0.0358 0.219 179.9381 179.8776 -0.1277 -0.0963 179.8984 -0.1936 179.8059 -179.9128 0.0867 -0.0519 -179.9894 179.9534 0.016 0.047 -179.9881 -179.9525 0.0123 0.0768 -179.888 -179.9859 0.0493 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 141 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6252 LenP2D= 21387. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.00D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 141 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00353 0.00864 0.01097 0.01241 0.01331 0.01436 0.01458 0.01520 0.01829 0.01980 0.02083 0.02093 0.02101 0.02108 0.02108 0.02115 0.02125 0.02414 0.02516 0.04389 0.04754 0.06189 0.07603 0.12429 0.14620 0.15685 0.15994 0.15999 0.16003 0.16007 0.16015 0.16102 0.18102 0.21894 0.21995 0.22066 0.23314 0.23473 0.24285 0.24838 0.25045 0.25390 0.25489 0.26738 0.30818 0.32242 0.33117 0.33433 0.34652 0.34731 0.34746 0.34754 0.35038 0.35184 0.37388 0.37896 0.39961 0.41428 0.41688 0.41837 0.42767 0.43436 0.44019 0.45184 0.45728 0.45887 0.46246 0.51287 0.52408 0.59678 0.93610 0.98158 RFO step: Lambda=-1.37740859D-07. 1 2 0.00118927 0.00000077 0.00000061 0.00000004 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 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 2.77617 1.87365 2.39253 2.37942 2.65308 2.66094 1.93236 2.69403 2.64391 1.93667 2.61920 2.82135 2.78722 2.88008 2.68779 2.68597 2.08038 2.09769 2.66736 2.07214 2.66791 2.06966 2.67243 2.06935 2.67306 2.06939 2.06939 1.91078 2.18581 2.08749 2.00864 2.22124 2.03169 2.03025 2.09749 1.99465 2.19103 2.07976 2.17431 2.02678 2.09634 2.10991 2.07630 2.08620 2.18307 2.01390 1.99584 1.83792 1.93066 1.87442 1.94303 1.87399 2.14257 2.17278 1.96777 2.10252 2.09157 2.08830 2.10159 2.08888 2.09239 2.09801 2.08915 2.09600 2.09897 2.08756 2.09663 2.08894 2.09710 2.09715 1.20483 -3.02492 -1.00553 0.00092 3.13600 3.08634 -0.06177 -3.13885 0.01400 0.05667 -3.07366 3.13341 -0.01447 -0.00852 3.12678 -3.13645 -0.00635 0.00547 3.13558 -0.02363 3.04168 3.12526 -0.09262 -0.82323 2.27963 2.31145 -0.86888 -3.11905 0.02923 0.09249 -3.04241 -0.84936 -2.88183 1.35458 2.21803 0.18557 -1.86121 3.11499 -0.06982 0.01139 3.10976 -3.11145 0.00285 -0.00816 3.10615 -0.00800 3.12515 -3.10645 0.02670 0.00152 3.13493 -3.11273 0.02068 0.00121 -3.14065 -3.13190 0.00942 0.00202 -3.13930 -3.13135 0.01052 0.00000 -0.00004 0.00003 -0.00003 -0.00001 -0.00006 0.00001 -0.00011 0.00003 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00005 -0.00004 0.00000 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00008 -0.00003 0.00000 0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00006 0.00004 -0.00004 0.00005 -0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 -0.00001 0.00001 0.00006 -0.00001 0.00000 -0.00004 0.00004 -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 0.00004 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00010 0.00001 -0.00002 -0.00006 0.00006 0.00002 -0.00001 -0.00001 0.00006 -0.00001 -0.00005 -0.00001 0.00008 -0.00010 -0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 0.00003 0.00000 -0.00003 -0.00002 0.00006 -0.00004 -0.00004 0.00008 -0.00004 0.00004 0.00004 -0.00008 0.00002 -0.00003 0.00001 0.00004 -0.00003 -0.00001 -0.00003 -0.00006 0.00000 0.00012 -0.00008 0.00007 0.00002 -0.00001 0.00000 -0.00001 0.00006 -0.00005 0.00000 0.00003 -0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00034 0.00043 0.00047 -0.00001 -0.00010 0.00006 -0.00003 -0.00004 0.00008 -0.00011 0.00001 -0.00013 0.00000 -0.00011 0.00002 0.00005 -0.00007 0.00003 -0.00009 -0.00007 0.00005 0.00003 0.00014 -0.00067 -0.00040 -0.00077 -0.00049 0.00021 0.00007 0.00010 -0.00004 -0.00038 -0.00036 -0.00047 -0.00026 -0.00024 -0.00035 0.00019 0.00027 -0.00008 0.00000 -0.00018 -0.00024 0.00010 0.00004 0.00003 0.00003 -0.00005 -0.00005 -0.00007 -0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00002 0.00017 -0.00006 0.00002 -0.00004 -0.00001 -0.00011 0.00002 -0.00021 0.00011 0.00001 -0.00003 -0.00009 0.00007 -0.00002 -0.00008 -0.00007 -0.00002 -0.00005 0.00001 -0.00003 -0.00005 -0.00008 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00046 -0.00010 -0.00003 0.00014 -0.00005 0.00014 -0.00009 0.00010 -0.00008 -0.00002 -0.00009 -0.00008 0.00017 0.00001 -0.00007 0.00005 0.00005 -0.00012 0.00007 -0.00033 -0.00027 -0.00010 0.00003 0.00055 0.00010 0.00004 -0.00013 0.00008 -0.00003 -0.00003 0.00005 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00184 0.00152 0.00144 -0.00033 -0.00003 -0.00022 0.00008 -0.00031 0.00034 -0.00041 0.00024 0.00006 0.00015 0.00015 0.00024 0.00040 -0.00026 0.00031 -0.00035 0.00019 0.00014 -0.00015 -0.00020 -0.00063 -0.00106 -0.00031 -0.00073 -0.00001 -0.00010 0.00004 -0.00005 -0.00153 -0.00102 -0.00147 -0.00159 -0.00108 -0.00152 -0.00002 -0.00005 0.00040 0.00037 -0.00011 -0.00003 -0.00053 -0.00045 -0.00004 -0.00012 -0.00001 -0.00009 0.00029 0.00017 0.00022 0.00009 -0.00020 -0.00008 -0.00012 0.00000 0.00007 -0.00004 0.00020 0.00008 0.00027 -0.00005 0.00000 -0.00009 0.00005 -0.00009 0.00002 -0.00021 0.00017 0.00001 -0.00008 -0.00010 0.00015 -0.00013 -0.00010 -0.00008 -0.00002 -0.00006 0.00003 -0.00003 -0.00004 -0.00006 -0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00035 -0.00007 -0.00003 0.00011 -0.00007 0.00020 -0.00013 0.00006 0.00000 -0.00006 -0.00005 -0.00004 0.00010 0.00003 -0.00010 0.00006 0.00010 -0.00015 0.00006 -0.00036 -0.00034 -0.00010 0.00015 0.00048 0.00017 0.00006 -0.00014 0.00007 -0.00003 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00218 0.00194 0.00191 -0.00034 -0.00013 -0.00016 0.00005 -0.00035 0.00042 -0.00052 0.00025 -0.00006 0.00015 0.00004 0.00026 0.00045 -0.00033 0.00035 -0.00043 0.00012 0.00019 -0.00012 -0.00005 -0.00130 -0.00145 -0.00107 -0.00122 0.00020 -0.00003 0.00014 -0.00009 -0.00191 -0.00138 -0.00194 -0.00185 -0.00132 -0.00188 0.00017 0.00023 0.00032 0.00038 -0.00028 -0.00027 -0.00043 -0.00042 -0.00001 -0.00009 -0.00006 -0.00014 0.00023 0.00013 0.00021 0.00012 -0.00020 -0.00008 -0.00012 0.00000 0.00009 -0.00003 0.00019 0.00006 2.77644 1.87361 2.39253 2.37933 2.65312 2.66085 1.93238 2.69382 2.64408 1.93667 2.61912 2.82125 2.78737 2.87996 2.68769 2.68589 2.08036 2.09764 2.66739 2.07210 2.66787 2.06960 2.67241 2.06934 2.67307 2.06938 2.06938 1.91042 2.18574 2.08746 2.00875 2.22117 2.03190 2.03012 2.09755 1.99465 2.19097 2.07971 2.17427 2.02688 2.09638 2.10981 2.07636 2.08629 2.18291 2.01396 1.99547 1.83758 1.93057 1.87457 1.94350 1.87416 2.14263 2.17264 1.96785 2.10248 2.09159 2.08831 2.10159 2.08888 2.09240 2.09800 2.08915 2.09601 2.09895 2.08758 2.09663 2.08894 2.09709 2.09716 1.20701 -3.02297 -1.00362 0.00058 3.13588 3.08618 -0.06171 -3.13920 0.01442 0.05615 -3.07341 3.13334 -0.01432 -0.00848 3.12704 -3.13600 -0.00668 0.00582 3.13514 -0.02350 3.04187 3.12514 -0.09267 -0.82453 2.27818 2.31038 -0.87010 -3.11885 0.02920 0.09264 -3.04250 -0.85127 -2.88321 1.35265 2.21619 0.18425 -1.86308 3.11516 -0.06960 0.01172 3.11014 -3.11173 0.00258 -0.00859 3.10573 -0.00801 3.12506 -3.10651 0.02656 0.00175 3.13506 -3.11251 0.02080 0.00101 -3.14073 -3.13202 0.00942 0.00211 -3.13934 -3.13116 0.01058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.004809 0.001189 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.364584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 10 10 12 12 13 13 14 14 15 15 16 10 26 9 11 6 11 17 9 11 20 7 8 9 10 12 13 18 19 14 21 15 22 16 23 16 24 25 1.4691 0.9915 1.2661 1.2591 1.4039 1.4081 1.0226 1.4256 1.3991 1.0248 1.386 1.493 1.4749 1.5241 1.4223 1.4214 1.1009 1.1101 1.4115 1.0965 1.4118 1.0952 1.4142 1.0951 1.4145 1.0951 1.0951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 10 6 6 11 9 9 11 4 4 7 6 6 9 6 6 12 2 2 5 1 1 1 7 7 18 3 3 4 8 8 14 8 8 15 12 12 16 13 13 16 14 14 15 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 26 11 17 17 11 20 20 7 8 8 9 10 10 12 13 13 5 7 7 7 18 19 18 19 19 4 5 5 14 21 21 15 22 22 16 23 23 16 24 24 15 25 25 109.4796 125.2378 119.6046 115.0867 127.2676 116.4074 116.325 120.1772 114.2848 125.5368 119.1617 124.5786 116.1262 120.1115 120.8889 118.9631 119.5303 125.0806 115.388 114.353 105.305 110.6189 107.3966 111.3273 107.3716 122.7604 124.491 112.7452 120.4653 119.8379 119.6508 120.4124 119.684 119.8851 120.2069 119.6993 120.092 120.2621 119.6084 120.1278 119.6873 120.1547 120.158 -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 = -0.0001|-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 = 0.0001|-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 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 26 26 26 11 11 17 17 6 6 17 17 11 11 20 20 9 9 20 20 4 4 8 8 4 4 7 7 6 6 10 10 6 6 6 9 9 9 6 6 13 13 6 6 12 12 8 8 21 21 8 8 22 22 12 12 23 23 13 13 24 1 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 10 10 10 6 6 6 6 11 11 11 11 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 7 18 19 7 8 7 8 3 5 3 5 2 7 2 7 3 4 3 4 9 10 9 10 12 13 12 13 2 5 2 5 1 18 19 1 18 19 14 21 14 21 15 22 15 22 16 23 16 23 16 24 16 24 15 25 15 25 14 25 14 69.0317 -173.315 -57.6125 0.0528 179.6797 176.8341 -3.539 -179.8428 0.8023 3.247 -176.1079 179.5311 -0.8293 -0.4881 179.1515 -179.7056 -0.3638 0.3135 179.6553 -1.3536 174.2754 179.0643 -5.3067 -47.1675 130.613 132.4361 -49.7833 -178.7082 1.675 5.2995 -174.3173 -48.6649 -165.1165 77.6118 127.084 10.6324 -106.6393 178.4759 -4.0007 0.6528 178.1762 -178.2731 0.1635 -0.4674 177.9691 -0.4583 179.0579 -177.9864 1.5298 0.0873 179.6183 -178.3461 1.1849 0.0694 -179.9461 -179.4449 0.5396 0.1156 -179.8689 -179.4129 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,10,8,7,6,9,11,4,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:26OO1O1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s7;s1s7;s3s4s5;s8;s8;s12;s13;s14s15;s4;s10;s10;s5;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.850093 0.000000 6.256001 4.583566 0.000000 4.384154 4.050898 2.297491 0.000000 4.656439 2.262847 2.321011 2.397580 0.000000 3.098068 3.609417 3.580757 1.403408 2.791014 0.000000 2.437420 2.411579 4.088277 2.406323 2.456148 1.363509 0.000000 3.220262 4.923605 4.728184 2.432983 4.270299 1.484655 2.520053 0.000000 3.470518 1.210492 3.648748 2.845629 1.446013 2.466826 1.465300 3.862817 0.000000 1.430159 2.897274 5.593458 3.811412 3.815861 2.524258 1.506673 3.025191 2.514330 0.000000 5.086470 3.576797 1.213095 1.433601 1.406479 2.489390 2.876508 3.789845 2.529074 4.381227 0.000000 3.520287 5.814514 5.309338 3.163428 5.094096 2.498187 3.483620 1.402996 4.767413 3.855544 4.502273 0.000000 3.881998 5.585207 5.609727 3.396972 5.130433 2.497395 3.283276 1.402161 4.626442 3.470725 4.702978 2.435070 0.000000 4.364963 7.091935 6.569039 4.438433 6.460818 3.778227 4.723122 2.419603 6.081886 4.838390 5.825151 1.396966 2.803467 0.000000 4.662243 6.907070 6.812553 4.606719 6.489692 3.777963 4.578893 2.419146 5.973310 4.540608 5.980757 2.802895 1.397580 2.425169 0.000000 4.870467 7.565848 7.228498 5.029848 7.058172 4.276269 5.169164 2.791617 6.592506 5.127000 6.455432 2.423171 2.423577 1.399396 1.398917 0.000000 5.083573 5.075995 2.515832 1.025825 3.320419 2.114327 3.329930 2.582995 3.871397 4.635092 2.109121 3.074102 3.458640 4.184235 4.472246 4.772263 0.000000 1.992752 2.438660 6.064762 4.582420 4.000586 3.437466 2.176754 4.120500 2.561725 1.114333 4.867607 4.927728 4.529491 5.921096 5.597167 6.211546 5.495424 0.000000 2.077153 3.686344 6.118387 4.188735 4.503518 2.851010 2.168862 2.974426 3.285179 1.105855 4.927687 3.960868 2.946443 4.720835 3.914295 4.701836 4.895651 1.817385 0.000000 5.481980 2.475326 2.568308 3.330828 1.031339 3.822327 3.392527 5.301144 2.132892 4.638098 2.090230 6.095811 6.140279 7.471207 7.507696 8.087866 4.171660 4.633824 5.358222 0.000000 3.603540 5.711195 5.033467 3.143766 4.887369 2.711614 3.595742 2.168061 4.681085 4.105367 4.298173 1.091164 3.423682 2.162315 3.894057 3.413178 3.096763 5.075593 4.478854 5.823115 0.000000 4.213535 5.289865 5.580661 3.548900 4.953934 2.709841 3.244231 2.166573 4.423047 3.443561 4.663100 3.423183 1.090763 3.894227 2.163174 3.413442 3.746634 4.368985 2.761832 5.905039 4.324185 0.000000 4.985460 7.873812 7.209803 5.209950 7.212392 4.654432 5.572645 3.408982 6.879110 5.664355 6.542628 2.158272 3.894026 1.090563 3.413035 2.162052 4.892282 6.706151 5.641510 8.194484 2.488886 4.984787 0.000000 5.443541 7.575989 7.600576 5.463180 7.258124 4.653889 5.354327 3.408269 6.707759 5.207822 6.787327 3.893385 2.158521 3.413039 1.090492 2.161553 5.325652 6.192063 4.409579 8.253347 4.984547 2.489877 4.312926 0.000000 5.758796 8.623483 8.256687 6.091722 8.148148 5.366963 6.237794 3.882312 7.670938 6.099844 7.522034 3.410448 3.411008 2.161109 2.160919 1.090696 5.771138 7.158895 5.613886 9.177514 4.312675 4.313293 2.488901 2.488744 0.000000 0.978493 4.528885 6.207765 4.158977 4.928596 2.877780 2.673217 2.601411 3.925973 2.001049 5.088922 2.664119 3.318883 3.408055 3.940758 3.978240 4.692200 2.843247 2.366289 5.840680 2.837413 3.875361 4.012350 4.802594 4.857282 0.000000 0.8805054 0.3781907 0.2984776 -10.05458 -10.02190 -9.99156 -9.95303 -9.94877 -9.94052 -9.93923 -9.93688 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178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75820 -18.75458 -18.75317 -14.06946 -14.05223 -10.05458 -10.02190 -9.99156 -9.95303 -9.94877 -9.94052 -9.93923 -9.93688 -9.93624 -9.93584 -9.92869 -1.01334 -0.99282 -0.93946 -0.90635 -0.85366 -0.82017 -0.75670 -0.71828 -0.71412 -0.64560 -0.61771 -0.60494 -0.58354 -0.56816 -0.53228 -0.52380 -0.50706 -0.46661 -0.45677 -0.44760 -0.44156 -0.42956 -0.41450 -0.41010 -0.39890 -0.38666 -0.37730 -0.37277 -0.36532 -0.35939 -0.34221 -0.33842 -0.32338 -0.28356 -0.26547 -0.26302 -0.25315 -0.25263 -0.22578 -0.22366 -0.21543 -0.08714 -0.07166 -0.06845 -0.03350 0.03712 0.04007 0.06186 0.06568 0.07175 0.07556 0.10126 0.10747 0.11744 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-0.20145 -0.07030 0.01531 0.14151 -0.01999 0.09246 0.18819 0.11687 0.35817 0.03958 0.01110 -0.06688 -0.42526 -0.23834 -0.10082 0.37601 -0.04521 0.10648 -0.18014 -0.34648 -0.07726 0.63259 0.20856 0.34421 0.56741 -0.00285 0.51395 -0.04411 -0.01423 -0.03545 0.11347 0.11771 -0.10985 -0.04512 0.02168 0.00397 -0.01896 0.15132 -0.05173 0.13002 -0.22511 -0.08088 0.01085 -0.23069 -0.10151 0.08060 -0.25821 -0.18022 0.14346 0.40348 0.38262 -0.11875 0.05591 -0.16213 -0.42312 -1.02992 0.23393 -0.95833 0.44241 -0.53453 -0.84552 -1.00187 0.16672 -1.23162 -1.32742 -0.01258 -0.68155 0.04490 -0.04328 -0.59479 -0.66771 -0.25990 0.38772 -0.12324 -0.17383 -0.02032 -0.03224 -0.00555 -0.05933 0.00304 -0.02453 0.00934 0.00622 -0.01876 -0.03392 0.01361 -0.01848 -0.01308 0.00881 0.00242 -0.00916 -0.07617 0.00213 -0.00376 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13230 0.85951 0.94557 0.89164 1.12808 1.20373 1.12822 0.31469 0.45664 0.35698 1.13243 0.85924 0.97161 0.83480 1.20502 1.17707 1.03352 0.31891 0.31411 0.35422 1.13243 0.85926 0.97186 0.82692 1.26688 1.08896 1.06160 0.39085 0.23948 0.36772 1.15917 0.83108 0.82716 0.75036 0.96828 0.99171 1.15316 0.13489 0.16430 0.45787 1.15924 0.83104 0.83330 0.73519 0.98632 0.97567 1.14157 0.22788 0.07532 0.45024 1.17437 0.81382 0.76219 0.34889 0.92750 0.85957 0.78846 -0.07926 -0.02391 0.19941 1.17423 0.81394 0.74374 0.43903 0.88403 0.91459 0.84895 -0.04674 -0.11402 0.24908 1.17428 0.81386 0.74982 0.42829 0.89928 0.80021 0.93478 -0.13443 0.26000 -0.19222 1.17449 0.81391 0.79247 0.21078 0.93223 0.82173 0.76152 0.13648 0.07797 0.15505 1.17431 0.81414 0.73391 0.71504 0.92421 0.89278 0.80474 0.22252 0.14549 0.07965 1.17441 0.81436 0.79171 0.12736 0.85035 0.87663 0.79650 0.19994 0.09302 0.14516 1.17436 0.81398 0.75135 0.54781 0.93259 0.76097 0.93543 0.07455 0.24699 0.17562 1.17437 0.81398 0.75409 0.54216 0.93122 0.75688 0.93678 0.06882 0.22817 0.18309 1.17439 0.81412 0.75694 0.51182 0.92496 0.74923 0.94512 0.01033 0.23193 0.09476 1.17439 0.81411 0.75706 0.51771 0.92738 0.74824 0.94387 0.01804 0.23345 0.08376 1.17440 0.81413 0.75743 0.52865 0.95159 0.74683 0.91740 0.14301 0.23266 -0.03723 0.48295 0.16495 0.50463 0.22972 0.51794 0.27733 0.47849 0.16060 0.51555 0.20926 0.51578 0.21906 0.51666 0.23935 0.51680 0.24105 0.51672 0.23990 0.49418 0.15276 6.0702 2.2373 0.6127 6.4983 -88.3076 -114.0745 -86.3252 1.2570 -0.6223 -0.6126 7.9282 -17.8387 9.9105 1.2570 -0.6223 -0.6126 61.9539 13.0158 0.6395 35.0830 6.6194 -4.7841 17.0487 3.3689 15.3931 -11.1473 -2844.6719 -1375.8414 -371.0039 -12.3425 40.4651 123.8201 53.8529 22.4562 67.1801 -911.0138 -554.7700 -276.8306 67.2890 -13.2945 11.3273 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 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,10,8,7,6,9,11,4,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:26OO1O1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s7;s1s7;s3s4s5;s8;s8;s12;s13;s14s15;s4;s10;s10;s5;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.070350 0.000000 6.408786 4.679704 0.000000 4.403627 4.075054 2.342440 0.000000 4.795100 2.326925 2.353310 2.337445 0.000000 3.095463 3.650810 3.643013 1.403948 2.762872 0.000000 2.515460 2.434099 4.172321 2.418355 2.451709 1.386020 0.000000 3.133772 4.984095 4.769627 2.433975 4.246481 1.492996 2.560386 0.000000 3.661553 1.266071 3.684008 2.811591 1.425621 2.467541 1.474936 3.885843 0.000000 1.469084 2.894947 5.690922 3.849752 3.826386 2.577125 1.524074 3.121103 2.545185 0.000000 5.192411 3.646647 1.259135 1.408109 1.399099 2.497015 2.913503 3.783677 2.530903 4.432267 0.000000 3.927725 6.057464 5.080047 2.959899 5.045667 2.526400 3.705624 1.422318 4.912634 4.283411 4.320494 0.000000 3.306889 5.520657 5.900963 3.605295 5.179211 2.535374 3.186498 1.421353 4.588634 3.248533 4.883073 2.449725 0.000000 4.689358 7.336357 6.382641 4.307665 6.434239 3.824185 4.930959 2.459903 6.232391 5.250597 5.687481 1.411507 2.826424 0.000000 4.186322 6.901174 7.051287 4.772461 6.539018 3.829749 4.554814 2.458668 5.981040 4.449662 6.124210 2.824932 1.411798 2.445867 0.000000 4.804230 7.704811 7.263127 5.060386 7.079253 4.336805 5.279519 2.844178 6.687845 5.323984 6.467101 2.449671 2.450892 1.414188 1.414523 0.000000 5.074353 5.095368 2.527129 1.022562 3.253260 2.105976 3.338217 2.567767 3.832747 4.676661 2.061405 2.700096 3.741554 3.916398 4.692641 4.768602 0.000000 2.055228 2.374891 6.059775 4.529017 3.932797 3.419343 2.130271 4.167215 2.527100 1.100890 4.826173 5.275422 4.344363 6.287273 5.532249 6.401359 5.448062 0.000000 2.130487 3.482708 6.246110 4.339273 4.450006 3.038623 2.187605 3.328335 3.201468 1.110052 5.002301 4.628928 2.986443 5.427141 4.120129 5.222559 5.086255 1.781545 0.000000 5.638404 2.512186 2.569371 3.265910 1.024840 3.787671 3.373895 5.270714 2.093391 4.629780 2.068694 6.036529 6.185579 7.432419 7.553496 8.100887 4.097644 4.547226 5.248184 0.000000 4.330097 6.061427 4.584877 2.779380 4.810009 2.739234 3.911945 2.185709 4.892837 4.690241 3.973614 1.096528 3.445437 2.173963 3.921064 3.440125 2.451498 5.562103 5.233920 5.731537 0.000000 3.334748 5.082727 6.061433 3.886624 5.048227 2.750032 3.004551 2.182095 4.303895 2.894960 4.980662 3.443284 1.095217 3.921371 2.175666 3.441600 4.207494 3.915436 2.314616 5.999141 4.353075 0.000000 5.522286 8.191148 6.879021 4.999457 7.162794 4.698201 5.835580 3.449099 7.069634 6.196620 6.318295 2.173266 3.921435 1.095051 3.439779 2.179903 4.489726 7.193855 6.454529 8.128544 2.496643 5.016416 0.000000 4.760839 7.491678 7.950041 5.696984 7.328183 4.705860 5.266744 3.447394 6.673979 4.965808 7.002821 3.919962 2.172565 3.439985 1.095072 2.180607 5.654375 5.998560 4.420232 8.323055 5.016133 2.498624 4.347631 0.000000 5.699345 8.772766 8.284490 6.124245 8.172204 5.431861 6.355291 3.939252 7.774588 6.309411 7.532341 3.442002 3.443038 2.180596 2.180934 1.095076 5.768942 7.373314 6.149287 9.193057 4.343637 4.345545 2.513348 2.514344 0.000000 0.991495 4.757636 6.456323 4.265870 5.128129 2.932644 2.787251 2.510786 4.144266 2.027987 5.278957 3.209646 2.554913 3.799287 3.268295 3.828425 4.768781 2.888296 2.389899 6.057943 3.783119 2.810817 4.662178 3.892872 4.708730 0.000000 0.8580602 0.3806816 0.2861532 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 35346 LenC2= 6240 LenP2D= 21296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.062562316107 -758.708903315454 0.353659000653 -759.316342580314 -0.607439264860 -759.401011614251 -0.084669033937 -759.413697871245 -0.012686256994 -759.417827075329 -0.004129204084 -759.418265232099 -0.000438156769 -759.418307069928 -0.000041837829 -759.418312785549 -0.000005715621 -759.418213985155 0.000098800394 -759.418213159712 0.000000825443 -759.418214382625 -0.000001222913 -759.418214461342 -0.000000078717 -759.418214517634 -0.000000056292 -759.418214520616 -0.000000002983 -759.418214520768 -0.000000000152 -759.418214520806 -0.000000000038 -759.418214520810 -0.000000000004 -759.418214521 18 7.565964447942e+02 -3.885037889450e+03 1.313140802900e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.38819949e+00 8.80234914e-01 2.41066471e-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 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.006899203 -0.018345625 -0.022734438 -0.042245335 -0.064380429 0.017598815 -0.029721245 0.059831151 -0.014498596 -0.009766211 -0.014864393 0.001971423 0.020125206 0.004929630 -0.002602694 -0.000402198 0.019263437 -0.003117907 -0.010909846 -0.014290446 0.008710812 -0.012142023 -0.002608515 0.001855152 0.022676037 0.064113164 -0.015826584 -0.004845855 -0.006456315 0.011680339 0.026729932 -0.042949368 0.010275725 -0.003365800 0.000902189 -0.008951038 -0.001879250 -0.000722331 0.008302135 0.007144434 0.000677475 -0.010092761 0.005925626 -0.000008630 0.010074160 0.012166500 0.000032088 -0.000584997 -0.004545993 -0.001483093 0.000419791 0.002397851 0.011462721 0.004209347 -0.001670792 0.000027860 0.005351004 0.006341237 -0.000834343 0.000469541 -0.002037383 -0.000034993 -0.002371708 -0.002034681 0.000108283 0.002224020 0.001535567 -0.000090711 -0.002740240 0.001683463 0.000000788 0.002720707 0.003121481 -0.000054161 -0.000086478 0.008820075 0.005774566 -0.002255531 0.064380429 0.016896423 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -759.432484360743 -759.432507488665 -0.000023127922 -759.432506839702 0.000000648963 -759.432507670218 -0.000000830516 -759.432507688467 -0.000000018249 -759.432507702779 -0.000000014312 -759.432507704162 -0.000000001383 -759.432507704223 -0.000000000061 -759.432507704235 -0.000000000012 -759.432507704 9 7.559014893553e+02 -3.866485228736e+03 1.304184474681e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135772937. IVT= 117962 IEndB= 117962 NGot= 939524096 MDV= 806715940 LenX= 806715940 LenY= 806683099 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.762331 -18.759919 -18.752850 -14.076055 -14.061214 -10.058985 -10.025661 -9.999163 -9.961752 -9.955084 -9.946401 -9.945955 -9.943498 -9.943373 -9.942942 -9.938158 -0.997530 -0.963223 -0.929489 -0.909435 -0.860673 -0.816147 -0.757532 -0.718988 -0.712790 -0.653493 -0.622008 -0.617298 -0.584209 -0.571527 -0.533026 -0.521129 -0.506942 -0.466574 -0.456038 -0.448300 -0.443606 -0.430410 -0.414824 -0.410512 -0.398971 -0.384504 -0.376411 -0.369792 -0.363010 -0.357796 -0.342426 -0.340735 -0.327356 -0.287326 -0.266662 -0.263772 -0.252618 -0.248809 -0.227967 -0.223539 -0.217368 -0.105610 -0.077462 -0.059167 -0.045665 0.030047 0.041000 0.057240 0.060680 0.066498 0.072625 0.093638 0.102205 0.111129 0.115232 0.124526 0.128739 0.129490 0.155228 0.162377 0.168947 0.175610 0.176996 0.182101 0.207086 0.213849 0.219516 0.230550 0.247583 0.262244 0.268126 0.272319 0.277968 0.286126 0.289806 0.303146 0.305702 0.318302 0.320842 0.331871 0.335286 0.341353 0.346897 0.357307 0.365038 0.375805 0.377608 0.386712 0.395104 0.401179 0.431121 0.433015 0.445456 0.448709 0.470249 0.473216 0.494587 0.504177 0.513953 0.522135 0.533153 0.552775 0.560975 0.587983 0.591537 0.610793 0.614421 0.632471 0.654308 0.679538 0.695467 0.698016 0.731818 0.739554 0.762015 0.780591 0.795238 0.812777 0.825427 0.834712 0.857370 0.872620 0.874313 0.888448 0.896979 0.913310 0.931263 0.964249 0.979329 0.992960 1.010531 1.031646 1.073864 1.089051 1.100296 1.138262 1.149225 1.182321 1.218746 1.234655 1.280849 1.300084 1.329232 1.418930 1.463302 1.630395 1.633279 1.693968 22.245523 22.378179 22.431147 22.510743 22.518053 22.567794 22.587301 22.628557 22.639051 22.717010 22.739134 31.430102 31.466881 41.492923 41.521139 41.549472 29.118676 29.117707 29.117410 22.043722 22.043581 15.958679 15.956759 15.954919 15.953947 15.958699 15.954497 15.954433 15.955650 15.955606 15.956185 15.953171 2.260856 2.545655 2.524579 2.207351 2.180861 1.544200 1.766209 1.626804 1.623816 1.731877 1.700852 1.744425 1.467131 1.596128 1.575580 1.562969 1.171763 1.510922 1.440995 1.530740 1.375185 1.388819 1.468919 1.204732 1.627225 2.050982 2.029317 1.060262 1.700921 1.770671 1.464900 1.472640 1.477583 1.995025 1.242632 1.336555 2.173730 2.358083 2.256775 2.122352 2.106086 1.661754 1.385067 1.777670 2.196373 1.976097 1.453512 1.712904 1.481466 1.716122 1.414563 1.294754 1.224702 1.276959 1.769232 1.705567 1.673360 1.855756 2.317836 1.342453 1.358825 2.020232 0.973216 1.211587 1.895328 1.388598 1.325477 1.238128 1.461785 1.726914 1.859164 1.337907 1.545368 1.371380 1.618398 1.844765 2.007761 1.728638 1.878916 1.961914 1.826340 2.244641 1.668248 1.647222 1.926932 1.635989 1.637438 2.036576 2.017584 2.038802 2.468928 1.891810 1.911192 2.705918 2.360824 2.223138 2.845583 2.219967 2.154850 2.232983 2.673311 2.431086 2.169746 2.811574 2.483989 1.942323 2.230965 2.114527 2.218113 2.637720 2.767764 2.659329 2.523034 2.456461 2.591471 2.660378 2.576643 2.895124 2.669770 2.781375 2.736890 2.844952 2.655544 2.837929 2.929161 2.895661 2.612883 2.945761 2.759586 3.036148 2.920658 2.934889 2.794973 2.843835 2.904853 2.789792 2.617630 2.660582 2.943109 2.684440 2.828344 2.833005 3.482702 3.936098 2.904908 5.026856 4.945314 5.185451 57.409208 57.397324 57.409281 57.405280 57.406435 57.401622 57.392058 57.394546 57.396359 57.397608 57.380787 80.074886 80.075043 105.849998 105.846231 105.843473 7.559014893553D+02 PT3107.300S 2018-04-10T11:47:27.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.417354 -0.200926 -0.205968 -0.437990 -0.415770 0.228959 0.093170 0.266131 0.123373 -0.506781 0.130557 -0.413644 -0.389559 -0.213597 -0.218008 -0.228887 0.352094 0.265645 0.204729 0.360910 0.275185 0.265158 0.243984 0.242150 0.243384 0.353056 0.00000 -10.05898 -10.02566 -9.99916 -9.96175 -9.95508 -9.94640 -9.94596 -9.94350 -9.94337 -9.94294 -9.93816 -0.99753 -0.96322 -0.92949 -0.90944 -0.86067 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0.91331 0.93126 0.96425 0.97933 0.99296 1.01053 1.03165 1.07386 1.08905 1.10030 1.13826 1.14923 1.18232 1.21875 1.23466 1.28085 1.30008 1.32923 1.41893 1.46330 1.63040 1.63328 1.69397 22.24552 22.37818 22.43115 22.51074 22.51805 22.56779 22.58730 22.62856 22.63905 22.71701 22.73913 31.43010 31.46688 41.49292 41.52114 41.54947 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.76233 -18.75992 -18.75285 -14.07605 -14.06121 -10.05898 -10.02566 -9.99916 -9.96175 -9.95508 -9.94640 -9.94596 -9.94350 -9.94337 -9.94294 -9.93816 -0.99753 -0.96322 -0.92949 -0.90944 -0.86067 -0.81615 -0.75753 -0.71899 -0.71279 -0.65349 -0.62201 -0.61730 -0.58421 -0.57153 -0.53303 -0.52113 -0.50694 -0.46657 -0.45604 -0.44830 -0.44361 -0.43041 -0.41482 -0.41051 -0.39897 -0.38450 -0.37641 -0.36979 -0.36301 -0.35780 -0.34243 -0.34073 -0.32736 -0.28733 -0.26666 -0.26377 -0.25262 -0.24881 -0.22797 -0.22354 -0.21737 -0.10561 -0.07746 -0.05917 -0.04567 0.03005 0.04100 0.05724 0.06068 0.06650 0.07263 0.09364 0.10220 0.11113 0.11523 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6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 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H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13237 0.85945 0.94861 0.91102 1.02657 1.20375 1.19989 0.24307 0.46508 0.44036 1.13253 0.85916 0.97479 0.86025 1.19739 1.13332 1.04165 0.34352 0.33647 0.36766 1.13253 0.85918 0.97546 0.85020 1.25576 1.05725 1.06580 0.40504 0.26754 0.37282 1.15914 0.83110 0.82591 0.74791 0.97876 1.00809 1.14080 0.14376 0.17771 0.42713 1.15920 0.83107 0.83360 0.72110 1.00138 0.99496 1.12201 0.22414 0.09525 0.40196 1.17439 0.81384 0.76126 0.37328 0.91896 0.84581 0.79761 -0.08192 -0.04976 0.17589 1.17428 0.81395 0.74393 0.46546 0.88018 0.89923 0.83993 -0.05551 -0.08501 0.22859 1.17433 0.81390 0.74964 0.45337 0.89111 0.80795 0.91160 -0.11535 0.24318 -0.20397 1.17453 0.81398 0.78927 0.23801 0.91971 0.81061 0.76086 0.13679 0.08442 0.15693 1.17435 0.81415 0.73416 0.69966 0.88087 0.87980 0.84470 0.19192 0.15700 0.11476 1.17444 0.81440 0.79153 0.13494 0.84744 0.86178 0.80013 0.21404 0.08970 0.14662 1.17439 0.81402 0.75111 0.56559 0.92751 0.77371 0.91005 0.09086 0.23591 0.15838 1.17439 0.81400 0.75183 0.55767 0.92456 0.77586 0.91194 0.06089 0.23456 0.17787 1.17442 0.81413 0.75663 0.53451 0.91774 0.76681 0.91811 0.01277 0.22243 0.10126 1.17442 0.81413 0.75649 0.53005 0.92046 0.76617 0.91622 0.02859 0.21760 0.09976 1.17443 0.81415 0.75768 0.54239 0.94740 0.76029 0.89013 0.14022 0.20876 -0.00847 0.48556 0.15614 0.50822 0.20936 0.51491 0.28402 0.48155 0.15307 0.51393 0.22375 0.51418 0.22527 0.51437 0.24566 0.51426 0.24394 0.51424 0.24362 0.48743 0.15657 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.430173 -0.246749 -0.241585 -0.440314 -0.384668 0.270639 0.094953 0.274225 0.114885 -0.491373 0.124980 -0.401521 -0.383568 -0.218824 -0.223872 -0.226987 0.358304 0.282425 0.201070 0.365377 0.262323 0.260554 0.239968 0.241803 0.242133 0.355994 0.00000 2.54437238e+00 8.40472518e-01 2.62778237e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.4671 2.1363 0.6679 6.8435 -88.7233 -113.4947 -88.5113 1.9125 -0.2232 -1.4410 8.1864 -16.5849 8.3985 1.9125 -0.2232 -1.4410 77.4871 13.0174 6.2414 34.0496 8.1156 -4.8526 18.7730 1.0108 16.2380 -28.4583 -2923.7398 -1399.6845 -410.1696 -18.5889 53.5362 128.6989 197.1587 25.3071 164.6623 -905.9251 -596.8714 -281.3518 96.9841 -25.8772 21.6938 0 -759.4325077 9.25E-9 4.217E-5 6.0864241,-12.3304757,6.2440516,1.4218703,-0.165914,-1.071339 C01 [X(C11H10N2O3)] 2.5443724 0.8404725 0.2627782 @ 0.000000287 -0.000013483 -0.000080480 -0.000013943 -0.000033389 0.000011284 -0.000004863 -0.000021261 0.000048362 -0.000034628 0.000058174 0.000022923 -0.000038048 -0.000122173 0.000074108 -0.000023274 0.000002954 0.000006728 0.000011759 -0.000079135 -0.000021061 0.000039748 -0.000022961 -0.000044126 0.000016803 0.000170190 -0.000076827 0.000008007 0.000099041 0.000104979 0.000102664 -0.000038421 -0.000083736 -0.000023948 0.000008918 0.000026033 -0.000003381 0.000033739 0.000009146 0.000004475 -0.000001741 0.000019874 -0.000020516 -0.000004403 -0.000010303 -0.000018019 0.000001609 -0.000007134 0.000021044 -0.000000881 -0.000004162 0.000019145 -0.000029673 -0.000017663 0.000012385 -0.000032748 -0.000021528 -0.000010880 0.000014268 -0.000000505 -0.000000701 0.000002717 0.000017325 0.000011753 0.000018449 -0.000025864 -0.000005183 -0.000000652 0.000003029 -0.000004540 0.000003278 -0.000004324 -0.000006713 0.000003080 -0.000000127 -0.000039435 -0.000015495 0.000054048 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,10,8,7,6,9,11,4,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:26OO1O1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s7;s1s7;s3s4s5;s8;s8;s12;s13;s14s15;s4;s10;s10;s5;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000292048 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H10N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 208.12929999999994 0 1 AuxInfo=1/0/N:16,14,15,12,13,10,8,7,6,9,11,4,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:26OO1O1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s7;s1s7;s3s4s5;s8;s8;s12;s13;s14s15;s4;s10;s10;s5;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17567.inp" -scrdir="/scratch/" chk=000292048-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000292048 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000161 0.000053 0.024052 0.005166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.302790e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1046.9667601606 180 424 180 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,10,8,7,6,9,11,4,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:26OO1O1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s7;s1s7;s3s4s5;s8;s8;s12;s13;s14s15;s4;s10;s10;s5;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.070350 0.000000 6.408787 4.679704 0.000000 4.403627 4.075053 2.342440 0.000000 4.795100 2.326924 2.353311 2.337444 0.000000 3.095463 3.650810 3.643014 1.403948 2.762872 0.000000 2.515460 2.434099 4.172322 2.418355 2.451710 1.386021 0.000000 3.133773 4.984095 4.769627 2.433975 4.246481 1.492996 2.560386 0.000000 3.661553 1.266071 3.684008 2.811591 1.425621 2.467541 1.474936 3.885843 0.000000 1.469084 2.894947 5.690922 3.849752 3.826386 2.577125 1.524073 3.121104 2.545185 0.000000 5.192412 3.646647 1.259135 1.408109 1.399099 2.497015 2.913504 3.783677 2.530903 4.432267 0.000000 3.927725 6.057464 5.080046 2.959899 5.045666 2.526399 3.705624 1.422317 4.912633 4.283411 4.320494 0.000000 3.306888 5.520656 5.900963 3.605294 5.179210 2.535374 3.186497 1.421353 4.588634 3.248533 4.883073 2.449725 0.000000 4.689358 7.336357 6.382642 4.307666 6.434238 3.824185 4.930959 2.459903 6.232391 5.250597 5.687482 1.411507 2.826424 0.000000 4.186322 6.901174 7.051287 4.772461 6.539017 3.829749 4.554814 2.458668 5.981040 4.449662 6.124210 2.824933 1.411798 2.445868 0.000000 4.804230 7.704810 7.263127 5.060386 7.079252 4.336805 5.279519 2.844178 6.687845 5.323983 6.467101 2.449672 2.450892 1.414188 1.414524 0.000000 5.074354 5.095368 2.527129 1.022563 3.253260 2.105976 3.338218 2.567767 3.832747 4.676662 2.061405 2.700095 3.741555 3.916398 4.692641 4.768602 0.000000 2.055228 2.374890 6.059775 4.529016 3.932796 3.419342 2.130270 4.167215 2.527099 1.100890 4.826173 5.275422 4.344363 6.287273 5.532249 6.401359 5.448062 0.000000 2.130486 3.482708 6.246110 4.339272 4.450005 3.038622 2.187604 3.328335 3.201467 1.110052 5.002300 4.628928 2.986442 5.427141 4.120128 5.222558 5.086255 1.781546 0.000000 5.638405 2.512186 2.569371 3.265909 1.024841 3.787672 3.373896 5.270714 2.093391 4.629780 2.068694 6.036529 6.185579 7.432419 7.553495 8.100887 4.097644 4.547225 5.248184 0.000000 4.330098 6.061427 4.584877 2.779381 4.810009 2.739235 3.911946 2.185709 4.892838 4.690242 3.973614 1.096528 3.445437 2.173963 3.921064 3.440125 2.451498 5.562103 5.233920 5.731537 0.000000 3.334748 5.082727 6.061434 3.886625 5.048227 2.750032 3.004552 2.182096 4.303895 2.894961 4.980663 3.443285 1.095217 3.921371 2.175666 3.441599 4.207495 3.915437 2.314616 5.999142 4.353076 0.000000 5.522286 8.191148 6.879022 4.999458 7.162794 4.698201 5.835581 3.449100 7.069634 6.196621 6.318296 2.173267 3.921435 1.095051 3.439780 2.179903 4.489727 7.193856 6.454529 8.128544 2.496642 5.016417 0.000000 4.760839 7.491678 7.950041 5.696984 7.328182 4.705859 5.266743 3.447394 6.673979 4.965809 7.002821 3.919962 2.172565 3.439985 1.095072 2.180606 5.654375 5.998560 4.420232 8.323055 5.016133 2.498623 4.347632 0.000000 5.699344 8.772766 8.284491 6.124245 8.172204 5.431861 6.355290 3.939252 7.774587 6.309411 7.532341 3.442002 3.443038 2.180596 2.180934 1.095076 5.768942 7.373313 6.149286 9.193057 4.343637 4.345545 2.513349 2.514344 0.000000 0.991495 4.757637 6.456324 4.265870 5.128129 2.932644 2.787251 2.510786 4.144266 2.027988 5.278958 3.209646 2.554912 3.799287 3.268296 3.828425 4.768782 2.888296 2.389899 6.057944 3.783120 2.810817 4.662178 3.892872 4.708730 0.000000 C11H10N2O3 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 0 208.12929999999994 AuxInfo=1/0/N:16,14,15,12,13,10,8,7,6,9,11,4,5,1,2,3/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,15.1,16.1/rA:26OO1O1NNC3C3C3C3CC3C3C3C3C3C3HHHHHHHHHH/rB:;;;;s4;s6;s6;s2s5s7;s1s7;s3s4s5;s8;s8;s12;s13;s14s15;s4;s10;s10;s5;s12;s13;s14;s15;s16;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8580602 0.3806816 0.2861532 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= 6786 NPrTT= 35346 LenC2= 6240 LenP2D= 21296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 1.03D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 176 176 176 176 176 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -759.078553713412 -758.555688913795 0.522864799616 -759.138024814331 -0.582335900536 -759.419305358630 -0.281280544299 -759.422064224845 -0.002758866215 -759.431420687952 -0.009356463108 -759.432363176444 -0.000942488491 -759.432489608407 -0.000126431964 -759.432511627120 -0.000022018713 -759.432514073491 -0.000002446371 -759.432530232180 -0.000016158689 -759.432530216593 0.000000015588 -759.432530396318 -0.000000179726 -759.432530446489 -0.000000050170 -759.432530481457 -0.000000034968 -759.432530484413 -0.000000002956 -759.432530484506 -0.000000000093 -759.432530484502 0.000000000005 -759.432530484495 0.000000000007 -759.432530484 19 7.559012839859e+02 -3.866484851858e+03 1.304184277227e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773233. IVT= 118258 IEndB= 118258 NGot= 939524096 MDV= 806715644 LenX= 806715644 LenY= 806682803 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523652 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135662812. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 8.66D-15 1.23D-09 XBig12= 4.23D+02 9.01D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 8.66D-15 1.23D-09 XBig12= 1.43D+02 2.18D+00. 78 vectors produced by pass 2 Test12= 8.66D-15 1.23D-09 XBig12= 5.76D-01 8.86D-02. 78 vectors produced by pass 3 Test12= 8.66D-15 1.23D-09 XBig12= 4.76D-04 2.48D-03. 67 vectors produced by pass 4 Test12= 8.66D-15 1.23D-09 XBig12= 1.21D-07 3.32D-05. 11 vectors produced by pass 5 Test12= 8.66D-15 1.23D-09 XBig12= 8.93D-12 2.69D-07. 2 vectors produced by pass 6 Test12= 8.66D-15 1.23D-09 XBig12= 1.43D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 392 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 199.905 -9.011 146.771 -0.741 -16.307 84.908 362.086 -45.653 331.975 -1.573 -48.906 157.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1412.900S 2018-04-10T11:53:39.000+02:00 -18.76233 -18.75993 -18.75285 -14.07606 -14.06122 -10.05899 -10.02566 -9.99917 -9.96176 -9.95508 -9.94640 -9.94596 -9.94350 -9.94337 -9.94294 -9.93817 -0.99753 -0.96322 -0.92949 -0.90944 -0.86068 -0.81615 -0.75753 -0.71899 -0.71279 -0.65349 -0.62201 -0.61730 -0.58421 -0.57153 -0.53303 -0.52113 -0.50695 -0.46657 -0.45604 -0.44830 -0.44361 -0.43041 -0.41483 -0.41051 -0.39897 -0.38451 -0.37641 -0.36980 -0.36301 -0.35780 -0.34243 -0.34074 -0.32736 -0.28733 -0.26666 -0.26377 -0.25262 -0.24881 -0.22797 -0.22354 -0.21737 -0.10561 -0.07746 -0.05917 -0.04567 0.03005 0.04100 0.05724 0.06067 0.06650 0.07262 0.09363 0.10221 0.11113 0.11523 0.12452 0.12874 0.12949 0.15523 0.16237 0.16893 0.17561 0.17702 0.18209 0.20708 0.21384 0.21953 0.23056 0.24758 0.26224 0.26812 0.27234 0.27796 0.28610 0.28977 0.30314 0.30571 0.31830 0.32083 0.33188 0.33527 0.34135 0.34690 0.35731 0.36503 0.37580 0.37759 0.38671 0.39507 0.40117 0.43110 0.43298 0.44543 0.44869 0.47023 0.47320 0.49458 0.50417 0.51394 0.52213 0.53313 0.55277 0.56098 0.58798 0.59151 0.61079 0.61441 0.63249 0.65434 0.67953 0.69546 0.69800 0.73178 0.73954 0.76204 0.78057 0.79523 0.81278 0.82542 0.83473 0.85737 0.87260 0.87430 0.88844 0.89697 0.91330 0.93127 0.96424 0.97934 0.99298 1.01052 1.03162 1.07387 1.08905 1.10034 1.13828 1.14924 1.18233 1.21877 1.23466 1.28086 1.30008 1.32918 1.41890 1.46331 1.63038 1.63328 1.69399 22.24552 22.37817 22.43115 22.51074 22.51806 22.56779 22.58730 22.62855 22.63905 22.71700 22.73913 31.43009 31.46688 41.49292 41.52113 41.54948 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O N N C C C C C C C C C C C H H H H H H H H H H -0.430153 -0.246771 -0.241551 -0.440364 -0.384724 0.270778 0.094860 0.273937 0.114991 -0.491257 0.124911 -0.401467 -0.383538 -0.218846 -0.223852 -0.226949 0.358327 0.282403 0.201043 0.365396 0.262337 0.260584 0.239984 0.241815 0.242106 0.355999 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O N N C C C C C C C C C C C -0.074154 -0.246771 -0.241551 -0.082037 -0.019328 0.270778 0.094860 0.273937 0.114991 -0.007811 0.124911 -0.139130 -0.122955 0.021138 0.017964 0.015157 0.00000 2.50827806e+00 -7.54113031e-01 -6.23980555e-01 1.99904575e+02 -9.01094243e+00 1.46771291e+02 -7.41175471e-01 -1.63071039e+01 8.49077449e+01 -7.9403 0.0008 0.0008 0.0009 3.9811 7.5457 38.6098 60.8188 74.4643 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.3367 60.8155 74.4405 79.8422 121.5212 164.3607 203.1891 241.8869 248.5607 290.5059 310.2061 344.1346 367.0254 401.8019 407.6709 480.3703 515.5650 541.8760 608.4023 628.4798 631.9795 641.6076 652.5183 705.1867 708.6763 733.3044 761.8635 778.9600 793.6261 858.7978 862.6917 933.7958 935.3083 976.4864 984.8119 990.7522 1003.1736 1008.6148 1028.8823 1084.7930 1093.7496 1173.2574 1178.4736 1193.5758 1196.8188 1224.5367 1285.1127 1312.7524 1319.0794 1351.2254 1374.2409 1375.4463 1387.9309 1430.7651 1452.0205 1477.4787 1485.3258 1581.0436 1602.0161 1612.5489 1627.4983 1680.7342 2960.0000 3095.9358 3129.9426 3137.5265 3148.6521 3158.9144 3173.4222 3529.3861 3546.8894 3548.0208 3.9623 6.9012 4.6134 6.1087 4.3557 7.8255 6.3955 4.9814 4.3893 2.5519 4.8762 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