Gaussian 09 GINC-KIMIK2032 CBGUSER 000217940 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 210.1285999999999 0 1 AuxInfo=1/0/N:14,15,16,13,12,8,9,10,11,7,6,3,5,4,1,2/CRV:3.2,5.3,6.3,7.3,8.3,9.3,10.1,11.2,15.1,16.1/rA:25O1O1NNNN2N1C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;;;;s4;s3s6s8;s1s5s8;s2s3s5;s4s6;s4;s3;s5;s7s13;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10075.inp" -scrdir="/scratch/" chk=000217940.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 000217940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 12 13 13 13 14 14 14 15 15 15 10 11 9 11 14 8 12 13 10 11 15 9 12 16 9 10 17 16 18 19 20 21 22 23 24 25 1.2177 1.2146 1.3906 1.4314 1.4833 1.4072 1.3941 1.4709 1.4323 1.4313 1.4897 1.3942 1.3675 1.1538 1.4205 1.4451 1.0849 1.4605 1.1391 1.1231 1.1072 1.1051 1.1049 1.1066 1.1042 1.104 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 11 8 8 12 10 10 11 9 4 4 9 3 3 6 1 1 5 2 2 3 4 4 6 4 4 4 16 16 18 3 3 3 20 20 21 5 5 5 23 23 24 3 3 3 4 4 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 14 12 13 13 11 15 15 12 9 10 10 6 8 8 5 8 8 3 5 5 6 17 17 16 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 119.7965 120.3395 119.8614 106.9336 124.042 128.9966 126.1564 118.4001 115.4432 105.367 105.6378 130.281 124.0777 129.076 120.562 110.3614 121.171 126.8234 112.0046 120.7055 121.8953 117.3988 111.6964 124.0922 124.2114 111.3253 108.9757 109.9517 109.7641 110.3772 106.3112 110.1613 110.248 110.2128 108.8966 108.9342 108.3441 109.9849 110.3597 110.3612 108.8908 108.9345 108.265 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 7 7 16 16 13 13 17 17 -1 -2 180.5525 estimate D2E/DX2|estimate D2E/DX2 180.5375 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 11 11 14 14 9 9 14 14 9 9 9 11 11 11 12 12 13 13 8 8 13 13 8 8 8 12 12 12 11 11 15 15 10 10 15 15 10 10 10 11 11 11 12 12 9 9 4 4 10 10 4 4 9 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 12 12 9 9 9 9 10 10 10 10 6 8 6 8 2 5 2 5 20 21 22 20 21 22 9 10 9 10 6 17 6 17 16 18 19 16 18 19 1 8 1 8 2 3 2 3 23 24 25 23 24 25 3 8 4 17 3 6 3 6 1 5 1 5 179.924 -0.3878 0.5029 -179.8089 -179.6711 0.5581 -0.2472 179.982 179.7899 59.5804 -59.9763 0.3692 -119.8403 120.603 -0.4616 -179.7954 -178.6972 1.9691 0.6546 -179.4267 178.7733 -1.308 118.8367 -2.3682 -118.522 -58.9912 179.8039 63.6501 179.2674 -0.3833 -0.92 179.4292 -179.925 -0.1571 0.2576 -179.9745 0.3656 -119.795 120.5815 -179.802 60.0374 -59.5861 179.9631 0.2495 -0.5582 179.5232 -179.6057 0.1362 -0.2193 179.5225 0.1727 179.7994 -179.0527 0.574 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 135 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 6013 LenP2D= 20501. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.50D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 135 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00508 0.00594 0.01011 0.01156 0.01217 0.01287 0.01405 0.01521 0.01614 0.01735 0.01803 0.01899 0.03435 0.04691 0.05918 0.06917 0.07334 0.07396 0.07557 0.07607 0.07891 0.08582 0.15196 0.15975 0.15992 0.16003 0.16007 0.16034 0.16047 0.16103 0.16320 0.21825 0.23370 0.24134 0.24541 0.24976 0.25000 0.25007 0.25026 0.25076 0.25842 0.28659 0.30167 0.31726 0.32951 0.33019 0.33124 0.33144 0.33232 0.33288 0.33851 0.34771 0.35422 0.35555 0.35777 0.36478 0.37878 0.38942 0.40128 0.41448 0.44373 0.45866 0.47035 0.50839 0.54624 0.75104 0.97884 1.23121 RFO step: Lambda=-1.18972687D-06. 1 2 0.00117442 0.00000087 0.00000067 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 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 2.40984 2.38365 2.61687 2.67714 2.79206 2.65489 2.62518 2.79517 2.70244 2.70460 2.80125 2.62959 2.56438 2.25277 2.64878 2.71989 2.05504 2.78823 2.09449 2.08911 2.07745 2.08337 2.08362 2.07792 2.08218 2.08239 2.08918 2.10406 2.08993 1.85841 2.17823 2.24653 2.21452 2.05804 2.01062 1.81614 1.83626 2.28652 2.16039 2.21229 2.12208 1.94882 2.14213 2.19666 1.94439 2.13550 2.11189 2.03579 1.96514 2.14434 2.17360 1.96382 1.86347 1.92274 1.92476 1.90470 1.88246 1.87823 1.91916 1.92069 1.92451 1.92359 1.89778 1.87486 1.91925 1.91992 1.93003 1.92984 1.89018 3.15143 3.15915 3.13832 -0.00120 0.00281 -3.13672 -3.13725 0.00292 -0.00169 3.13848 3.13037 1.03372 -1.05639 -0.00514 -2.10179 2.09129 -0.00234 -3.13917 3.13560 -0.00124 0.00261 -3.12399 -3.13513 0.02145 2.16701 0.05308 -1.98654 -0.97908 -3.09301 1.15056 3.13293 -0.00598 -0.00761 3.13666 3.14118 0.00099 -0.00144 3.14156 -0.00556 -2.10692 2.09595 3.13696 1.03561 -1.04471 -3.13959 0.00011 -0.00169 3.12461 3.14123 0.00142 -0.00468 3.13869 0.00497 -3.13940 -3.13110 0.00771 -0.00025 0.00010 -0.00004 0.00012 -0.00008 0.00008 0.00006 -0.00011 0.00047 -0.00022 -0.00005 0.00028 0.00003 -0.00010 0.00006 -0.00018 -0.00001 0.00015 0.00013 0.00017 0.00003 0.00002 0.00002 -0.00001 0.00004 0.00003 -0.00007 0.00010 -0.00003 0.00005 -0.00003 -0.00002 -0.00006 0.00002 0.00005 -0.00004 -0.00002 -0.00004 0.00006 -0.00003 0.00004 -0.00001 -0.00007 0.00012 -0.00006 -0.00006 -0.00003 0.00009 0.00002 -0.00002 0.00001 -0.00004 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00003 0.00000 -0.00003 -0.00004 -0.00003 0.00004 0.00004 0.00003 -0.00007 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00007 0.00004 -0.00007 0.00004 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00005 0.00004 0.00003 0.00002 -0.00006 -0.00002 -0.00004 0.00000 0.00000 0.00004 0.00001 -0.00002 0.00002 -0.00001 0.00005 0.00001 0.00004 0.00000 0.00008 -0.00004 0.00008 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00004 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00001 0.00003 -0.00003 0.00002 -0.00007 0.00014 -0.00007 0.00011 0.00000 0.00002 0.00004 -0.00013 0.00026 -0.00031 0.00000 0.00018 -0.00006 -0.00008 0.00002 -0.00011 0.00000 0.00024 0.00006 -0.00002 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00000 -0.00009 0.00011 -0.00002 -0.00006 0.00011 -0.00004 -0.00011 -0.00003 0.00014 -0.00006 0.00004 -0.00005 0.00000 0.00000 0.00003 -0.00002 -0.00012 0.00011 0.00002 -0.00017 0.00003 0.00015 0.00010 -0.00008 -0.00003 0.00000 0.00008 -0.00003 -0.00050 0.00000 0.00046 -0.00004 0.00001 -0.00005 -0.00005 0.00013 -0.00001 -0.00003 -0.00005 -0.00005 0.00004 0.00010 -0.00001 -0.00042 0.00010 0.00013 -0.00031 0.00026 -0.00018 -0.00151 0.00127 -0.00163 0.00114 0.00092 0.00099 0.00103 0.00105 0.00112 0.00115 0.00076 0.00201 0.00203 0.00328 -0.00095 -0.00025 -0.00228 -0.00159 -0.00753 -0.00697 -0.00754 -0.00597 -0.00541 -0.00599 0.00024 -0.00029 0.00033 -0.00020 0.00176 -0.00098 0.00167 -0.00106 0.00070 0.00069 0.00077 0.00078 0.00077 0.00085 -0.00059 -0.00019 0.00070 -0.00001 0.00001 -0.00037 -0.00112 -0.00150 -0.00066 -0.00010 0.00079 0.00135 -0.00021 -0.00011 -0.00001 0.00016 -0.00017 0.00017 0.00001 -0.00014 0.00063 -0.00006 -0.00011 0.00027 0.00010 0.00002 0.00005 -0.00017 0.00000 0.00008 0.00017 0.00034 0.00006 0.00002 0.00005 -0.00001 0.00005 0.00006 -0.00010 0.00019 -0.00009 0.00020 -0.00010 -0.00010 0.00000 -0.00002 0.00002 0.00010 -0.00009 -0.00007 0.00016 -0.00004 0.00008 -0.00004 -0.00013 0.00032 -0.00019 -0.00006 0.00000 0.00005 -0.00017 0.00006 0.00011 -0.00013 -0.00014 0.00015 0.00025 0.00008 -0.00022 -0.00005 -0.00004 0.00001 0.00011 0.00000 -0.00002 -0.00008 -0.00007 -0.00007 0.00007 0.00008 0.00008 -0.00034 -0.00020 -0.00021 -0.00027 -0.00030 -0.00036 -0.00028 -0.00008 -0.00019 0.00001 -0.00079 -0.00086 -0.00081 -0.00088 -0.00095 -0.00090 0.00032 -0.00092 -0.00079 -0.00203 -0.00011 -0.00024 0.00105 0.00092 0.00585 0.00571 0.00597 0.00449 0.00435 0.00462 0.00106 0.00040 0.00065 -0.00001 0.00019 0.00000 0.00059 0.00040 0.00013 0.00013 0.00013 -0.00024 -0.00023 -0.00023 0.00030 0.00036 -0.00015 -0.00002 -0.00037 -0.00043 0.00075 0.00070 -0.00001 0.00068 -0.00145 -0.00076 -0.00027 0.00003 -0.00008 0.00027 -0.00017 0.00019 0.00006 -0.00027 0.00089 -0.00038 -0.00011 0.00045 0.00005 -0.00006 0.00007 -0.00028 0.00000 0.00032 0.00024 0.00032 0.00006 0.00004 0.00005 -0.00001 0.00008 0.00006 -0.00019 0.00030 -0.00011 0.00014 0.00001 -0.00015 -0.00011 -0.00004 0.00015 0.00004 -0.00005 -0.00012 0.00017 -0.00004 0.00011 -0.00006 -0.00025 0.00043 -0.00018 -0.00023 0.00003 0.00020 -0.00006 -0.00002 0.00008 -0.00013 -0.00006 0.00012 -0.00025 0.00009 0.00024 -0.00009 -0.00003 -0.00004 0.00006 0.00014 -0.00003 -0.00011 -0.00012 -0.00012 0.00011 0.00017 0.00006 -0.00076 -0.00010 -0.00008 -0.00058 -0.00004 -0.00055 -0.00179 0.00118 -0.00183 0.00115 0.00013 0.00013 0.00022 0.00017 0.00017 0.00026 0.00108 0.00109 0.00124 0.00125 -0.00106 -0.00049 -0.00123 -0.00066 -0.00168 -0.00125 -0.00157 -0.00148 -0.00105 -0.00137 0.00131 0.00011 0.00099 -0.00021 0.00195 -0.00098 0.00226 -0.00067 0.00082 0.00083 0.00090 0.00054 0.00054 0.00062 -0.00029 0.00017 0.00056 -0.00003 -0.00036 -0.00080 -0.00037 -0.00080 -0.00067 0.00058 -0.00066 0.00059 2.40957 2.38368 2.61679 2.67740 2.79189 2.65508 2.62524 2.79490 2.70333 2.70423 2.80114 2.63004 2.56442 2.25271 2.64885 2.71961 2.05504 2.78855 2.09473 2.08943 2.07751 2.08342 2.08366 2.07791 2.08225 2.08245 2.08898 2.10437 2.08982 1.85856 2.17824 2.24639 2.21441 2.05800 2.01078 1.81618 1.83622 2.28640 2.16056 2.21225 2.12218 1.94875 2.14188 2.19709 1.94421 2.13527 2.11192 2.03599 1.96508 2.14432 2.17367 1.96369 1.86341 1.92286 1.92452 1.90479 1.88270 1.87814 1.91913 1.92065 1.92456 1.92373 1.89775 1.87476 1.91913 1.91980 1.93014 1.93002 1.89025 3.15067 3.15906 3.13824 -0.00178 0.00277 -3.13726 -3.13904 0.00410 -0.00352 3.13963 3.13050 1.03385 -1.05617 -0.00497 -2.10162 2.09154 -0.00126 -3.13808 3.13684 0.00001 0.00155 -3.12448 -3.13637 0.02079 2.16533 0.05182 -1.98811 -0.98056 -3.09407 1.14919 3.13424 -0.00587 -0.00662 3.13645 -3.14005 0.00001 0.00083 3.14089 -0.00474 -2.10609 2.09685 3.13750 1.03615 -1.04409 -3.13988 0.00028 -0.00113 3.12459 3.14087 0.00062 -0.00505 3.13789 0.00431 -3.13883 -3.13175 0.00830 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000468 0.000076 0.005656 0.001174 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.361340e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 3 3 3 4 4 4 5 5 5 6 6 7 8 8 12 13 13 13 14 14 14 15 15 15 10 11 9 11 14 8 12 13 10 11 15 9 12 16 9 10 17 16 18 19 20 21 22 23 24 25 1.2752 1.2614 1.3848 1.4167 1.4775 1.4049 1.3892 1.4791 1.4301 1.4312 1.4824 1.3915 1.357 1.1921 1.4017 1.4393 1.0875 1.4755 1.1084 1.1055 1.0993 1.1025 1.1026 1.0996 1.1018 1.102 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 11 8 8 12 10 10 11 9 4 4 9 3 3 6 1 1 5 2 2 3 4 4 6 4 4 4 16 16 18 3 3 3 20 20 21 5 5 5 23 23 24 3 3 3 4 4 4 5 5 5 6 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 14 14 12 13 13 11 15 15 12 9 10 10 6 8 8 5 8 8 3 5 5 6 17 17 16 18 19 18 19 19 20 21 22 21 22 22 23 24 25 24 25 25 119.701 120.554 119.7441 106.4793 124.8035 128.7168 126.8826 117.9171 115.2003 104.0572 105.2102 131.0078 123.7815 126.7551 121.586 111.6589 122.7351 125.8595 111.4052 122.3553 121.0023 116.6423 112.5942 122.8618 124.538 112.5187 106.7689 110.1647 110.2809 109.1313 107.8572 107.6147 109.96 110.0473 110.2661 110.2136 108.7348 107.4218 109.965 110.0033 110.5826 110.5718 108.2996 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 7 16 13 17 -1 180.5636 -DE/DX|=|-0.0001 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 11 11 14 14 9 9 14 14 9 9 9 11 11 11 12 12 13 13 8 8 13 13 8 8 8 12 12 12 11 11 15 15 10 10 15 15 10 10 10 11 11 11 12 12 9 9 4 4 10 10 4 4 9 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 8 8 8 8 12 12 12 12 13 13 13 13 13 13 10 10 10 10 11 11 11 11 15 15 15 15 15 15 9 9 12 12 9 9 9 9 10 10 10 6 8 6 8 2 5 2 5 20 21 22 20 21 22 9 10 9 10 6 17 6 17 16 18 19 16 18 19 1 8 1 8 2 3 2 3 23 24 25 23 24 25 3 8 4 17 3 6 3 6 1 5 1 179.8128 -0.0688 0.161 -179.7205 -179.7514 0.1672 -0.0968 179.8218 179.357 59.2276 -60.5266 -0.2946 -120.4239 119.8219 -0.1338 -179.8613 179.6565 -0.0709 0.1496 -178.9914 -179.6298 1.2292 124.1605 3.041 -113.8203 -56.0971 -177.2167 65.922 179.5037 -0.3426 -0.436 179.7177 -180.0234 0.0568 -0.0822 179.998 -0.3185 -120.7174 120.0894 179.7347 59.3358 -59.8574 -179.885 0.0065 -0.0968 179.0272 179.9793 0.0814 -0.2681 179.834 0.285 -179.8746 -179.3986 -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 = 0.0|-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 = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 210.1285999999999 AuxInfo=1/0/N:14,15,16,13,12,8,9,10,11,7,6,3,5,4,1,2/CRV:3.2,5.3,6.3,7.3,8.3,9.3,10.1,11.2,15.1,16.1/rA:25O1O1NNNN2N1C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;;;;s4;s3s6s8;s1s5s8;s2s3s5;s4s6;s4;s3;s5;s7s13;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.626139 0.000000 4.153974 2.302117 0.000000 3.086361 5.413225 3.577687 0.000000 2.310809 2.315417 2.446069 3.758775 0.000000 4.692837 4.805474 2.514295 2.285399 4.160152 0.000000 5.014289 8.285907 6.621052 3.440248 6.448881 5.087365 0.000000 2.383421 4.038834 2.441391 1.407196 2.385569 2.310759 4.515229 0.000000 3.667988 3.548162 1.390610 2.252913 2.781857 1.394169 5.372423 1.420486 0.000000 1.217725 3.647115 2.937305 2.588084 1.432295 3.693632 5.160354 1.445131 2.531128 0.000000 3.644196 1.214616 1.431399 4.201263 1.431331 3.779926 7.122004 2.824256 2.441509 2.553282 0.000000 4.388198 5.735048 3.561552 1.394053 4.562911 1.367522 3.916365 2.250852 2.196429 3.671997 4.589769 0.000000 3.085506 6.532411 4.932684 1.470934 4.560347 3.715888 2.614190 2.541909 3.677091 3.167347 5.325623 2.586071 0.000000 5.637186 2.800620 1.483270 4.733638 3.813105 3.025152 7.682673 3.802386 2.493526 4.420567 2.522547 4.335726 6.170311 0.000000 2.784173 2.731219 3.781127 5.070131 1.489719 5.649851 7.452566 3.770758 4.269981 2.510066 2.469838 6.000348 5.627471 4.992171 0.000000 4.069257 7.445135 5.785794 2.420560 5.539692 4.336988 1.153771 3.538899 4.511373 4.194777 6.253643 3.129915 1.460473 6.928226 6.579372 0.000000 5.280638 6.793300 4.577018 2.194478 5.637766 2.171477 3.762955 3.294829 3.245340 4.681436 5.662981 1.084861 2.938073 5.192803 7.061817 3.162110 0.000000 2.214778 6.293103 5.056708 2.133287 4.114237 4.389835 3.182863 2.630995 3.993472 2.684473 5.135253 3.472617 1.139118 6.432347 4.945129 2.134406 4.000704 0.000000 3.770026 7.202994 5.555391 2.133647 5.269696 4.157722 3.181455 3.260289 4.281096 3.903011 6.004312 2.955268 1.123109 6.728428 6.316444 2.129938 3.070017 1.810411 0.000000 6.100773 2.347443 2.134974 5.656619 4.010066 4.108470 8.603739 4.576321 3.406852 4.915885 2.585500 5.388912 7.050063 1.107220 4.925259 7.842506 6.279807 7.187610 7.635483 0.000000 6.113157 3.559253 2.134454 4.898420 4.444233 3.009375 7.496154 4.143018 2.801908 4.911682 3.247310 4.324351 6.338978 1.105094 5.658959 6.880442 5.069426 6.707401 6.971567 1.799919 0.000000 6.109826 3.564329 2.133868 4.898668 4.446947 3.008383 7.994483 4.145913 2.803924 4.912428 3.251338 4.326272 6.347307 1.104904 5.663968 7.190933 5.073158 6.710616 6.736407 1.800187 1.791819 0.000000 2.312460 3.820380 4.580982 5.112719 2.137905 6.113916 7.161581 3.985724 4.797449 2.558640 3.406595 6.228317 5.376280 5.904376 1.106591 6.301589 7.238691 4.521107 6.037543 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6.337305 5.024752 2.088609 4.126329 4.347217 3.222916 2.603083 3.939801 2.697094 5.136635 3.422878 1.108356 6.383400 4.969244 2.130528 3.935396 0.000000 3.740004 7.212277 5.512262 2.130114 5.235236 4.150412 3.198724 3.234414 4.238263 3.878956 5.970528 2.963463 1.105511 6.671592 6.277851 2.113839 3.080563 1.789434 0.000000 6.105117 2.319343 2.091555 5.595037 3.943531 4.040922 8.688022 4.523730 3.367443 4.859680 2.519631 5.309688 7.004722 1.099342 4.854235 7.859309 6.208122 7.112812 7.550678 0.000000 6.142746 3.592051 2.123802 4.848197 4.414916 2.944535 7.575745 4.114691 2.788144 4.886983 3.227135 4.249653 6.304591 1.102474 5.627621 6.899449 4.994967 6.633924 6.908141 1.806550 0.000000 6.144591 3.585609 2.124998 4.862073 4.415373 2.960814 8.054408 4.124743 2.798233 4.891048 3.224598 4.267003 6.316587 1.102602 5.625893 7.199371 5.019292 6.657803 6.670158 1.806079 1.792218 0.000000 2.281219 3.803169 4.515252 5.047319 2.093448 6.031824 7.307572 3.911467 4.707469 2.490391 3.369877 6.144071 5.351655 5.842776 1.099589 6.365929 7.154730 4.510981 5.958354 5.849669 6.461605 6.462927 0.000000 3.586594 2.684218 4.065044 5.688799 2.127632 6.072248 8.078779 4.370672 4.700787 3.224544 2.733572 6.517934 6.335610 5.121538 1.101841 7.223710 7.582237 5.675453 7.076634 4.871725 5.662984 5.935039 1.809704 0.000000 3.576326 2.692823 4.068369 5.689392 2.128200 6.075167 8.513235 4.371514 4.703024 3.221202 2.738060 6.520312 6.333102 5.127748 1.101954 7.495198 7.588407 5.687985 6.830294 4.882372 5.943755 5.664021 1.809678 1.786289 0.000000 0.9381434 0.3870412 0.2872630 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 6008 LenP2D= 20465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.53D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -771.281148009959 -770.883886000727 0.397262009231 -771.326430722061 -0.442544721334 -771.575383212541 -0.248952490479 -771.577926202771 -0.002542990230 -771.592898829998 -0.014972627228 -771.593520092314 -0.000621262315 -771.593671293610 -0.000151201296 -771.593690885012 -0.000019591403 -771.593694708457 -0.000003823444 -771.593800485620 -0.000105777163 -771.593800425220 0.000000060400 -771.593800760853 -0.000000335633 -771.593800821173 -0.000000060320 -771.593800848668 -0.000000027496 -771.593800851002 -0.000000002333 -771.593800851267 -0.000000000266 -771.593800851306 -0.000000000039 -771.593800851304 0.000000000002 -771.593800851 19 7.684214467942e+02 -3.943968406089e+03 1.332040151617e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.10125559e-02 3.30935295e-01 -1.04560699e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.046899376 -0.062393899 -0.015709622 0.064551274 -0.012720475 0.009858293 -0.005289386 0.003827385 -0.000170834 0.007950936 0.000477307 0.001033440 0.003034391 0.003117441 0.001357163 -0.001703382 0.001717119 0.000432070 -0.060148592 0.008176658 0.063162764 0.008989641 0.011428936 0.002510709 -0.013841032 -0.014129858 -0.004287301 0.037847554 0.053602466 0.012631435 -0.054718318 0.013963871 -0.008160770 0.015825852 -0.006054746 0.000553211 -0.000027786 -0.013849195 -0.016741252 0.002827589 0.001479282 0.000703789 -0.000024319 -0.002289497 -0.000315612 0.051492296 -0.008378959 -0.058184502 -0.001864251 0.000054740 0.000036580 -0.001242219 0.017993878 0.002744644 0.002472245 -0.001707034 0.009660226 -0.006366371 -0.003089469 -0.001444706 -0.000961250 -0.001124907 -0.001067921 -0.001148886 -0.001158321 0.000367691 -0.000609028 0.007258052 0.000679000 0.000073230 0.002005776 -0.000675201 -0.000220815 0.001793449 0.001026705 0.064551274 0.021405161 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -771.606207871053 -771.606733312489 -0.000525441436 -771.606734912613 -0.000001600124 -771.606733092913 0.000001819701 -771.606738335207 -0.000005242294 -771.606879707251 -0.000141372044 -771.606879926335 -0.000000219085 -771.606879789156 0.000000137180 -771.606879974751 -0.000000185596 -771.606879982510 -0.000000007758 -771.606879983531 -0.000000001021 -771.606879983585 -0.000000000054 -771.606879983603 -0.000000000019 -771.606879983588 0.000000000016 -771.606879984 14 7.681477985843e+02 -3.936785895659e+03 1.328523114184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889714. IVT= 115788 IEndB= 115788 NGot= 939524096 MDV= 812501963 LenX= 812501963 LenY= 812469838 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 -18.766573 -18.759080 -14.109521 -14.082741 -14.076553 -14.046453 -14.031885 -10.056177 -10.040214 -10.014449 -10.003455 -9.999465 -9.978642 -9.975777 -9.943239 -9.935531 -1.003908 -0.985725 -0.970391 -0.913103 -0.876897 -0.869870 -0.853536 -0.756148 -0.723171 -0.685403 -0.667404 -0.622755 -0.604399 -0.581054 -0.562025 -0.513547 -0.506878 -0.486558 -0.463193 -0.454712 -0.443533 -0.428858 -0.420872 -0.419991 -0.409548 -0.392651 -0.386691 -0.365778 -0.362082 -0.359325 -0.358402 -0.332362 -0.329467 -0.321372 -0.305549 -0.272226 -0.264701 -0.253648 -0.248919 -0.232674 -0.216177 -0.094593 -0.056306 -0.043934 -0.038719 -0.033180 0.045833 0.053177 0.057885 0.066700 0.079020 0.084501 0.098749 0.103544 0.112001 0.120633 0.129022 0.132910 0.141403 0.146240 0.160452 0.165451 0.167076 0.176268 0.186854 0.192998 0.198671 0.213562 0.226448 0.227491 0.235725 0.240128 0.248198 0.262609 0.266746 0.274897 0.283969 0.291332 0.299794 0.307565 0.312026 0.322987 0.336155 0.345056 0.350377 0.365376 0.368068 0.381592 0.393761 0.407171 0.416811 0.431500 0.442773 0.454858 0.461506 0.469526 0.472821 0.500269 0.505302 0.521402 0.557601 0.567695 0.586526 0.598848 0.605349 0.617064 0.642311 0.667426 0.689599 0.702505 0.711172 0.746693 0.759293 0.771155 0.793304 0.805490 0.812434 0.832209 0.851861 0.861534 0.872486 0.883194 0.914515 0.937046 0.953124 0.956210 1.018869 1.022849 1.053654 1.062223 1.075856 1.103970 1.140865 1.146491 1.161667 1.199738 1.221391 1.247028 1.259929 1.286847 1.404423 1.418206 1.441747 1.510650 1.664379 1.692381 22.286201 22.375988 22.410338 22.457381 22.541495 22.548072 22.558532 22.584158 22.683253 31.441996 31.452326 31.464987 31.481214 31.534636 41.535624 41.541766 29.117669 29.117420 22.044957 22.044974 22.045675 22.047889 22.046775 15.959185 15.956625 15.957372 15.952794 15.955129 15.949690 15.951227 15.957061 15.956965 2.051543 2.046925 2.492090 2.181113 2.200157 2.127730 2.127312 1.761075 1.785962 1.615259 1.709300 1.813352 1.704597 1.743909 1.470577 1.658187 1.406637 1.464286 1.180065 1.546428 1.345303 1.602542 1.740090 1.149379 1.237564 2.038281 2.034661 1.390933 1.323813 1.434959 1.638437 1.731520 1.717192 1.509374 1.645624 1.672018 2.029084 2.299348 2.039242 2.451232 1.895395 1.963818 1.912203 2.202376 1.834611 1.972550 1.582463 1.997617 2.245834 1.730749 1.612191 1.979184 1.829619 1.785935 1.296173 1.513977 1.544884 1.594499 2.064701 1.403369 0.858787 1.466206 0.998350 1.507156 1.837084 1.526167 1.630084 1.441085 1.507848 1.361072 1.773583 1.794655 1.681220 1.391086 2.289460 1.721590 1.634645 1.781554 1.662399 1.948062 1.609108 2.595324 2.082921 1.880632 1.804717 1.517937 1.810231 2.645677 1.775263 1.901992 1.670227 3.086045 1.525045 2.360137 2.325929 1.561066 2.132081 2.277771 2.598621 3.342971 2.448083 2.496178 2.144117 2.060580 2.217388 2.165266 2.054976 2.275121 2.299507 2.523550 2.547296 2.743616 2.703289 2.673137 2.942098 2.827540 3.037006 3.008646 2.882176 2.862895 3.136980 2.964209 3.148520 2.908838 2.778774 2.659873 2.761010 2.831892 2.575502 2.785339 2.543091 2.754181 2.868833 2.878878 2.698191 2.803853 3.028564 2.967901 2.857534 3.808180 3.890073 4.009243 4.006854 4.346424 5.185420 5.206165 57.403883 57.401346 57.415687 57.397590 57.393372 57.395697 57.389405 57.396905 57.397544 80.070835 80.063706 80.072214 80.072023 80.069221 105.844550 105.843113 7.681477985843D+02 PT1864.900S 2017-11-29T22:53:29.000+01:00 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 O O N N N N N C C C C C C C C C H H H H H H H H H -0.251997 -0.222697 -0.171311 -0.171061 -0.231689 -0.090988 0.039506 0.118204 0.099180 0.206498 0.216795 -0.184811 -0.437861 -0.612331 -0.604409 -0.122812 0.280075 0.320952 0.274792 0.270717 0.250584 0.248773 0.269224 0.253917 0.252751 0.00000 -14.04645 -14.03188 -10.05618 -10.04021 -10.01445 -10.00345 -9.99946 -9.97864 -9.97578 -9.94324 -9.93553 -1.00391 -0.98572 -0.97039 -0.91310 -0.87690 -0.86987 -0.85354 -0.75615 -0.72317 -0.68540 -0.66740 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160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 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 N 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 1.13252 0.85918 0.97062 0.87240 1.19589 1.12242 1.05624 0.38411 0.30260 0.39416 1.13252 0.85918 0.97303 0.85984 1.02397 1.29120 1.06640 0.22767 0.42887 0.39574 1.15913 0.83108 0.82245 0.70424 0.97309 0.97076 1.15792 0.05278 0.07929 0.40121 1.15921 0.83097 0.83110 0.70950 0.96774 0.98436 1.12791 0.09230 0.07260 0.39905 1.15926 0.83099 0.82743 0.72046 0.96606 0.96538 1.13381 0.06847 0.12457 0.42341 1.15982 0.83024 0.88971 0.77172 0.91868 1.08866 0.89868 -0.02888 0.25435 0.29924 1.16049 0.82956 0.95943 0.75619 0.94614 0.82075 0.92649 0.18395 0.21738 0.18818 1.17412 0.81407 0.74697 0.33639 0.81073 0.93031 0.91948 -0.06339 -0.04407 0.22924 1.17425 0.81407 0.76588 0.30748 0.86060 0.89644 0.84814 -0.03634 0.07391 0.20162 1.17447 0.81400 0.78708 0.19412 0.83488 0.90151 0.77556 0.07625 0.08786 0.16053 1.17443 0.81441 0.78689 0.15510 0.86366 0.83587 0.80448 0.04897 0.13691 0.16142 1.17440 0.81419 0.78060 0.43267 0.92974 0.82411 0.81605 0.11369 0.10108 0.20007 1.17421 0.81426 0.73201 0.68990 0.80096 0.95961 0.92249 0.03937 0.15513 0.12984 1.17423 0.81436 0.73615 0.71139 0.91053 0.82441 0.96018 0.16883 0.09904 0.20971 1.17424 0.81434 0.73597 0.70534 0.94542 0.77849 0.96863 0.15952 0.09647 0.21982 1.17463 0.81391 0.78764 0.30628 0.87157 0.79000 0.85322 0.14661 0.20977 0.15803 0.50859 0.21226 0.48822 0.18538 0.50330 0.21701 0.50307 0.22442 0.50863 0.23969 0.50881 0.24151 0.50410 0.22694 0.50791 0.23676 0.50805 0.23814 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N N C C C C C C C C C H H H H H H H H H -0.290144 -0.258425 -0.151946 -0.174749 -0.219822 -0.082228 0.011445 0.146159 0.093960 0.193754 0.217870 -0.186599 -0.417773 -0.608815 -0.598251 -0.111648 0.279153 0.326403 0.279692 0.272515 0.251677 0.249672 0.268959 0.255326 0.253815 0.00000 6.47966640e-02 4.84752847e-01 -9.78587801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1647 1.2321 -2.4873 2.7806 -110.0523 -93.3788 -92.2386 -0.8332 10.8880 -1.3489 -11.4958 5.1777 6.3180 -0.8332 10.8880 -1.3489 35.2001 -18.9016 1.9234 22.8302 11.9911 -58.3867 8.0187 -4.1030 6.6892 8.6488 -4069.2750 -1412.9389 -213.0118 173.8975 219.4541 37.6021 -72.1789 18.5965 -59.2213 -662.2181 -606.9356 -264.8207 -15.5845 2.5324 33.4825 0 -771.60688 4.473E-9 1.756E-4 -8.5468188,3.8495273,4.6972916,-0.6194746,8.0949816,-1.0028863 C01 [X(C9H9N5O2)] 0.0647967 0.4847528 -0.9785878 @ 0.000199879 0.000151431 0.000111467 0.000119561 0.000022634 -0.000126418 -0.000002280 0.000331659 -0.000037700 -0.000171935 -0.000082194 0.000094824 0.000711688 0.000028251 0.000041848 -0.000118022 0.000268859 0.000071338 0.000072877 0.000009497 -0.000071206 0.000212153 -0.000228557 -0.000075723 0.000175806 -0.000299326 0.000037265 -0.000798734 0.000042687 -0.000273881 -0.000363293 -0.000280628 0.000269596 -0.000016305 0.000058039 -0.000104066 0.000228572 0.000137341 0.000007988 0.000012614 -0.000076421 -0.000014866 -0.000059556 -0.000046127 -0.000012854 -0.000171660 -0.000030689 0.000172806 -0.000005477 -0.000016925 -0.000016719 0.000028551 -0.000128237 0.000040236 -0.000056655 0.000037059 -0.000155951 0.000019598 -0.000027406 0.000014285 -0.000030999 0.000009102 0.000011207 -0.000025705 0.000020439 -0.000012128 -0.000008061 0.000031878 -0.000001014 0.000014897 0.000029372 0.000045484 0.000032486 0.000038264 -0.000015817 210.1285999999999 AuxInfo=1/0/N:14,15,16,13,12,8,9,10,11,7,6,3,5,4,1,2/CRV:3.2,5.3,6.3,7.3,8.3,9.3,10.1,11.2,15.1,16.1/rA:25O1O1NNNN2N1C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;;;;s4;s3s6s8;s1s5s8;s2s3s5;s4s6;s4;s3;s5;s7s13;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000217940 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C9H9N5O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 210.1285999999999 0 1 AuxInfo=1/0/N:14,15,16,13,12,8,9,10,11,7,6,3,5,4,1,2/CRV:3.2,5.3,6.3,7.3,8.3,9.3,10.1,11.2,15.1,16.1/rA:25O1O1NNNN2N1C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;;;;s4;s3s6s8;s1s5s8;s2s3s5;s4s6;s4;s3;s5;s7s13;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31506.inp" -scrdir="/scratch/" chk=000217940-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 000217940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000947 0.000188 0.035418 0.008590 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.691693e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.5080783785 178 420 178 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 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1285999999999 AuxInfo=1/0/N:14,15,16,13,12,8,9,10,11,7,6,3,5,4,1,2/CRV:3.2,5.3,6.3,7.3,8.3,9.3,10.1,11.2,15.1,16.1/rA:25O1O1NNNN2N1C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;;;;s4;s3s6s8;s1s5s8;s2s3s5;s4s6;s4;s3;s5;s7s13;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.720407 0.000000 4.202137 2.347488 0.000000 3.108298 5.450971 3.557506 0.000000 2.375637 2.345029 2.423585 3.745907 0.000000 4.727556 4.821408 2.481960 2.284701 4.126659 0.000000 5.168622 8.506059 6.746561 3.518936 6.625518 5.161290 0.000000 2.418311 4.082001 2.432211 1.404905 2.370464 2.311008 4.647155 0.000000 3.691728 3.586374 1.384788 2.229740 2.745656 1.391518 5.475384 1.401673 0.000000 1.275234 3.686435 2.927338 2.588238 1.430071 3.684039 5.329680 1.439303 2.505949 0.000000 3.713416 1.261373 1.416681 4.191183 1.431215 3.744859 7.289727 2.821118 2.422533 2.559355 0.000000 4.406462 5.747559 3.519398 1.389186 4.526642 1.357009 3.963284 2.238494 2.166818 3.657062 4.551789 0.000000 3.109984 6.595665 4.930915 1.479139 4.581295 3.719490 2.667459 2.556123 3.665805 3.196139 5.344146 2.586142 0.000000 5.679627 2.833099 1.477495 4.698630 3.789023 2.972727 7.776517 3.784184 2.486125 4.404757 2.503378 4.275064 6.150275 0.000000 2.823681 2.724522 3.751870 5.052282 1.482357 5.609011 7.644117 3.747139 4.226660 2.495497 2.460166 5.959280 5.647672 4.963494 0.000000 4.161292 7.587889 5.846213 2.456933 5.641460 4.368267 1.192112 3.613089 4.555216 4.297682 6.347741 3.141770 1.475467 6.961445 6.688844 0.000000 5.288164 6.808984 4.539758 2.179888 5.603289 2.167350 3.725315 3.280869 3.222711 4.665212 5.627943 1.087478 2.914462 5.135711 7.022417 3.110559 0.000000 2.230563 6.337305 5.024752 2.088608 4.126329 4.347217 3.222917 2.603083 3.939801 2.697094 5.136636 3.422877 1.108356 6.383400 4.969243 2.130529 3.935396 0.000000 3.740004 7.212278 5.512262 2.130114 5.235236 4.150412 3.198724 3.234415 4.238264 3.878956 5.970529 2.963463 1.105511 6.671593 6.277851 2.113840 3.080563 1.789434 0.000000 6.105118 2.319343 2.091555 5.595038 3.943532 4.040923 8.688022 4.523730 3.367443 4.859681 2.519631 5.309688 7.004722 1.099342 4.854236 7.859310 6.208122 7.112812 7.550678 0.000000 6.142745 3.592050 2.123802 4.848197 4.414916 2.944535 7.575745 4.114690 2.788143 4.886983 3.227134 4.249653 6.304591 1.102474 5.627621 6.899448 4.994967 6.633923 6.908141 1.806550 0.000000 6.144591 3.585608 2.124997 4.862073 4.415372 2.960814 8.054408 4.124742 2.798232 4.891048 3.224598 4.267003 6.316586 1.102602 5.625893 7.199370 5.019292 6.657802 6.670158 1.806079 1.792218 0.000000 2.281219 3.803169 4.515251 5.047319 2.093448 6.031824 7.307572 3.911467 4.707469 2.490391 3.369877 6.144070 5.351654 5.842775 1.099589 6.365929 7.154730 4.510980 5.958354 5.849669 6.461604 6.462926 0.000000 3.586593 2.684219 4.065044 5.688799 2.127632 6.072248 8.078779 4.370671 4.700787 3.224543 2.733572 6.517934 6.335609 5.121537 1.101841 7.223711 7.582237 5.675453 7.076634 4.871726 5.662984 5.935039 1.809703 0.000000 3.576327 2.692823 4.068369 5.689392 2.128200 6.075167 8.513236 4.371513 4.703024 3.221202 2.738059 6.520312 6.333102 5.127748 1.101954 7.495198 7.588407 5.687985 6.830295 4.882372 5.943755 5.664020 1.809678 1.786288 0.000000 C9H9N5O2 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 0 210.1285999999999 AuxInfo=1/0/N:14,15,16,13,12,8,9,10,11,7,6,3,5,4,1,2/CRV:3.2,5.3,6.3,7.3,8.3,9.3,10.1,11.2,15.1,16.1/rA:25O1O1NNNN2N1C3C3C3C3C3CCCC2HHHHHHHHH/rB:;;;;;;s4;s3s6s8;s1s5s8;s2s3s5;s4s6;s4;s3;s5;s7s13;s12;s13;s13;s14;s14;s14;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.9381434 0.3870412 0.2872630 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6555 NPrTT= 34293 LenC2= 6008 LenP2D= 20465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.53D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 173 173 173 173 173 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -771.284680709588 -770.369326251003 0.915354458584 -770.975565041296 -0.606238790293 -771.581467090495 -0.605902049198 -771.588294544935 -0.006827454440 -771.601658779280 -0.013364234346 -771.606485963872 -0.004827184591 -771.606839313615 -0.000353349744 -771.606888642758 -0.000049329143 -771.606897639568 -0.000008996810 -771.606856180715 0.000041458853 -771.606855352424 0.000000828291 -771.606856632237 -0.000001279813 -771.606856596741 0.000000035496 -771.606856691525 -0.000000094783 -771.606856693804 -0.000000002279 -771.606856693966 -0.000000000161 -771.606856694006 -0.000000000040 -771.606856694019 -0.000000000013 -771.606856694 19 7.681479166992e+02 -3.936785875747e+03 1.328523023975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890006. IVT= 116080 IEndB= 116080 NGot= 939524096 MDV= 812501671 LenX= 812501671 LenY= 812469546 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523664 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129781510. 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= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 8.84D-15 1.28D-09 XBig12= 3.58D+02 1.39D+01. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 8.84D-15 1.28D-09 XBig12= 1.81D+02 2.73D+00. 75 vectors produced by pass 2 Test12= 8.84D-15 1.28D-09 XBig12= 7.68D-01 9.92D-02. 75 vectors produced by pass 3 Test12= 8.84D-15 1.28D-09 XBig12= 5.24D-04 3.03D-03. 60 vectors produced by pass 4 Test12= 8.84D-15 1.28D-09 XBig12= 1.09D-07 3.44D-05. 17 vectors produced by pass 5 Test12= 8.84D-15 1.28D-09 XBig12= 1.54D-11 3.36D-07. 3 vectors produced by pass 6 Test12= 8.84D-15 1.28D-09 XBig12= 1.60D-15 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 380 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.457 -3.457 143.565 -1.281 -1.490 75.788 339.121 6.549 309.321 -1.957 -10.418 131.990 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1306.700S 2017-11-29T22:59:10.000+01:00 -18.76657 -18.75908 -14.10952 -14.08273 -14.07656 -14.04645 -14.03188 -10.05618 -10.04022 -10.01445 -10.00346 -9.99946 -9.97864 -9.97578 -9.94324 -9.93553 -1.00391 -0.98572 -0.97039 -0.91310 -0.87690 -0.86987 -0.85354 -0.75615 -0.72317 -0.68540 -0.66741 -0.62276 -0.60440 -0.58105 -0.56203 -0.51355 -0.50688 -0.48656 -0.46320 -0.45471 -0.44353 -0.42886 -0.42087 -0.41999 -0.40955 -0.39265 -0.38669 -0.36578 -0.36208 -0.35933 -0.35840 -0.33236 -0.32947 -0.32137 -0.30555 -0.27223 -0.26470 -0.25365 -0.24892 -0.23268 -0.21617 -0.09460 -0.05630 -0.04394 -0.03872 -0.03318 0.04583 0.05317 0.05788 0.06670 0.07902 0.08450 0.09875 0.10355 0.11200 0.12063 0.12903 0.13291 0.14140 0.14624 0.16044 0.16544 0.16707 0.17626 0.18684 0.19296 0.19865 0.21357 0.22647 0.22749 0.23572 0.24010 0.24820 0.26257 0.26674 0.27488 0.28391 0.29130 0.29976 0.30752 0.31202 0.32298 0.33613 0.34507 0.35033 0.36531 0.36805 0.38157 0.39376 0.40712 0.41679 0.43151 0.44278 0.45485 0.46147 0.46953 0.47283 0.50025 0.50530 0.52141 0.55760 0.56769 0.58653 0.59883 0.60533 0.61705 0.64231 0.66745 0.68960 0.70251 0.71118 0.74671 0.75931 0.77112 0.79330 0.80548 0.81241 0.83221 0.85187 0.86151 0.87248 0.88317 0.91449 0.93705 0.95314 0.95617 1.01885 1.02282 1.05366 1.06221 1.07585 1.10394 1.14087 1.14645 1.16164 1.19974 1.22139 1.24701 1.25989 1.28685 1.40437 1.41819 1.44176 1.51069 1.66436 1.69237 22.28620 22.37598 22.41034 22.45739 22.54150 22.54807 22.55853 22.58416 22.68325 31.44200 31.45233 31.46499 31.48121 31.53464 41.53562 41.54177 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O N N N N N C C C C C C C C C H H H H H H H H H -0.290120 -0.258358 -0.151709 -0.174770 -0.219602 -0.082217 0.011424 0.146364 0.093721 0.193576 0.217501 -0.186652 -0.417681 -0.608827 -0.598205 -0.111626 0.279196 0.326372 0.279667 0.272517 0.251671 0.249672 0.268951 0.255325 0.253809 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 N N N N N C C C C C C C C C -0.290120 -0.258358 -0.151709 -0.174770 -0.219602 -0.082217 0.011424 0.146364 0.093721 0.193576 0.217501 0.092544 0.188358 0.165034 0.179881 -0.111626 0.00000 -9.40113125e-03 -3.80273627e-01 -1.02557962e+00 1.83457167e+02 -3.45663941e+00 1.43565107e+02 -1.28071849e+00 -1.49025924e+00 7.57876341e+01 -8.5392 -5.6094 -0.0006 -0.0001 0.0003 3.6330 23.1339 65.7447 85.9028 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.0928 65.7421 85.8943 94.7771 109.9680 115.1448 147.2090 159.2265 198.6453 255.0209 285.3707 294.0159 337.9864 356.1933 367.4320 377.2562 394.2634 413.9818 436.8962 500.5412 563.9201 600.7359 664.6479 669.8579 704.1309 737.4201 745.5994 780.2390 812.2057 909.4719 927.1196 957.8964 970.2174 1014.8641 1047.8138 1129.5186 1131.7932 1158.5717 1165.7441 1210.3599 1219.9994 1242.5935 1262.3294 1303.3700 1309.0674 1363.3787 1386.0383 1410.0747 1427.8734 1430.5377 1463.7204 1472.8080 1475.1523 1478.7294 1479.2568 1504.1534 1574.6442 1618.9828 1645.1185 2208.9524 2977.6692 3010.7568 3015.6193 3045.9065 3101.7979 3109.0376 3141.4823 3142.5316 3242.4905 8.0266 7.3309 1.1145 2.7852 1.5019 2.5515 4.0067 7.8398 3.7162 7.1792 2.8460 5.2954 3.4978 3.5023 7.4923 8.1315 8.3948 6.6523 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