Gaussian 09 GINC-KIMIK2027 CBGUSER 000281153 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 226.12139999999988 0 1 AuxInfo=1/0/N:17,16,13,11,10,9,12,7,8,15,14,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:28OO1OO1O1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s8;s9;s7;s10s11;s1s4s7;s3s5s12;s1;s3;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6994.inp" -scrdir="/scratch/" chk=000281153.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 000281153 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 16 16 16 17 17 17 14 16 8 15 17 14 15 7 8 9 12 14 10 11 18 13 19 13 20 15 21 22 23 24 25 26 27 28 1.3645 1.4586 1.2118 1.3795 1.4538 1.2035 1.2075 1.4391 1.4682 1.4092 1.3433 1.521 1.4542 1.3635 1.0973 1.3561 1.0924 1.4357 1.0885 1.4774 1.0979 1.093 1.0953 1.0948 1.0952 1.0946 1.0952 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 15 7 7 8 6 6 12 2 2 6 6 6 11 8 8 13 9 9 13 7 7 15 10 10 11 1 1 4 3 3 5 1 1 1 23 23 24 3 3 3 26 26 27 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 8 9 9 12 14 14 6 10 10 11 18 18 13 19 19 13 20 20 15 21 21 11 22 22 4 7 7 5 12 12 23 24 25 24 25 25 26 27 28 27 28 28 115.9731 116.3123 120.5749 118.5056 120.9177 121.9408 114.5959 123.4305 117.3446 127.732 114.9188 120.9038 117.1428 121.9446 122.666 114.5113 122.8218 120.2746 120.6928 119.0294 124.3 122.1776 113.5131 120.3008 121.3295 118.3691 125.1738 108.3534 126.4374 122.1551 107.5994 130.1854 102.0038 109.4487 109.2205 112.2682 112.0219 111.4258 108.9872 102.4815 110.1481 111.95 110.806 112.1312 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 14 14 14 17 17 15 15 15 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 12 12 2 2 6 6 6 6 18 18 8 8 19 19 9 9 20 20 7 7 21 21 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 16 16 16 15 15 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 4 7 23 24 25 5 12 26 27 28 12 14 12 14 2 10 2 10 11 18 11 18 15 21 15 21 1 4 1 4 13 19 13 19 13 20 13 20 11 22 11 22 10 22 10 22 3 5 3 5 -2.3423 179.7066 179.6129 60.5389 -61.695 -2.9696 179.5839 -69.6803 171.5666 52.0803 -141.6597 40.3557 38.8245 -139.1601 -0.3713 178.9022 179.1327 -1.5938 -179.1856 1.875 1.3003 -177.6391 -175.6411 5.542 2.1629 -176.654 -119.9766 62.1052 62.0728 -115.8455 -179.931 -0.2725 0.8849 -179.4565 -0.194 -179.5441 178.6937 -0.6564 0.1447 179.863 -179.4856 0.2327 -0.539 179.7345 178.8219 -0.9047 -151.3846 31.4454 27.5233 -149.6467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 132 168 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6948 LenP2D= 23000. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.14D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00439 0.00925 0.00956 0.01180 0.01274 0.01780 0.01838 0.01882 0.01971 0.02084 0.02111 0.02148 0.02193 0.02218 0.02327 0.02791 0.04061 0.04666 0.05352 0.05883 0.10153 0.10212 0.10539 0.10658 0.14775 0.15722 0.15896 0.15989 0.15994 0.16005 0.16021 0.16033 0.16049 0.16234 0.16674 0.21279 0.21860 0.22230 0.22805 0.23178 0.24741 0.24921 0.24955 0.25040 0.25168 0.25948 0.26596 0.29320 0.32107 0.33413 0.33908 0.34026 0.34208 0.34213 0.34217 0.34246 0.34272 0.34452 0.34540 0.34555 0.34881 0.35061 0.36399 0.37406 0.38120 0.38549 0.39658 0.41511 0.43281 0.46109 0.49163 0.50869 0.53575 0.57870 0.80539 0.99972 1.01038 RFO step: Lambda=-3.38560890D-08. 1 2 0.00106121 0.00000062 0.00000053 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 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 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 2.59510 2.79845 2.39534 2.65572 2.79852 2.36672 2.37033 2.70975 2.76470 2.63857 2.58288 2.86465 2.74793 2.60906 2.06414 2.61738 2.06565 2.71797 2.06350 2.79459 2.06969 2.07003 2.07558 2.08406 2.08350 2.08450 2.07634 2.08485 2.01292 2.01026 2.05014 2.10373 2.12930 2.10760 2.00993 2.16101 2.08211 2.19926 2.00145 2.11863 2.02602 2.13748 2.13442 2.01605 2.13262 2.07976 2.08406 2.11884 2.17577 2.09817 2.00919 2.10253 2.09385 2.08672 2.19751 1.94385 2.14052 2.14541 1.89629 2.24085 1.82759 1.90958 1.91920 1.94215 1.94345 1.91977 1.92289 1.82987 1.92505 1.94003 1.90315 1.94221 0.02102 -3.06653 -3.04093 1.15900 -0.95130 -0.03009 -3.13619 -1.06754 3.12686 1.03438 -2.51591 0.72534 0.63127 -2.41066 0.03687 -3.13201 -3.11040 0.00391 -3.13477 0.05498 0.01267 -3.08077 -2.95390 0.17652 0.07909 -3.07368 -2.23441 0.95916 1.01027 -2.07935 3.09009 -0.03733 -0.02209 3.13368 -0.01166 -3.11871 3.07866 -0.02838 0.02398 -3.13264 -3.13273 -0.00616 -0.00645 -3.13308 3.09989 -0.02675 -2.90545 0.27415 0.24680 -2.85678 -0.00003 0.00000 0.00001 -0.00004 0.00001 0.00002 0.00001 0.00006 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00001 0.00000 -0.00013 0.00003 -0.00008 -0.00003 0.00005 0.00001 0.00002 -0.00002 -0.00004 0.00000 0.00002 -0.00001 0.00004 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 0.00008 0.00000 -0.00005 0.00005 -0.00006 -0.00005 0.00011 -0.00004 0.00006 -0.00002 -0.00004 0.00006 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00005 -0.00011 0.00006 0.00001 0.00002 -0.00003 -0.00005 -0.00009 0.00014 0.00005 0.00001 -0.00007 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 0.00003 0.00003 0.00003 0.00007 -0.00068 -0.00070 -0.00070 -0.00009 -0.00014 -0.00037 -0.00034 -0.00036 0.00028 0.00024 0.00031 0.00028 0.00017 0.00020 0.00013 0.00016 -0.00014 -0.00028 -0.00010 -0.00024 0.00013 0.00004 0.00015 0.00006 -0.00046 -0.00042 -0.00048 -0.00044 -0.00007 -0.00015 -0.00010 -0.00018 -0.00002 -0.00013 0.00012 0.00002 -0.00001 0.00001 0.00007 0.00010 0.00008 0.00006 0.00019 0.00016 0.00056 0.00050 0.00064 0.00058 -0.00002 0.00000 0.00002 -0.00007 0.00002 0.00003 0.00003 0.00011 -0.00006 -0.00004 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00005 -0.00010 0.00001 0.00009 -0.00006 -0.00006 0.00010 0.00002 0.00002 -0.00004 -0.00004 -0.00003 0.00006 -0.00002 0.00003 -0.00001 -0.00003 0.00004 -0.00002 -0.00003 -0.00004 0.00006 0.00004 0.00000 -0.00004 0.00004 -0.00004 0.00002 0.00007 -0.00001 -0.00007 0.00000 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00005 -0.00003 -0.00004 0.00005 0.00000 -0.00003 0.00024 -0.00009 0.00015 0.00018 0.00018 -0.00004 0.00006 0.00137 0.00131 0.00138 0.00043 0.00067 0.00055 0.00079 0.00015 0.00017 0.00003 0.00004 -0.00018 -0.00011 -0.00005 0.00002 0.00028 0.00017 0.00001 -0.00011 -0.00041 -0.00072 -0.00015 -0.00046 -0.00001 0.00005 -0.00003 0.00003 0.00003 0.00006 -0.00004 -0.00001 0.00001 -0.00004 -0.00005 -0.00010 -0.00002 0.00004 -0.00004 0.00001 -0.00011 -0.00001 0.00000 0.00010 0.00004 0.00000 0.00002 -0.00020 0.00005 -0.00005 -0.00001 0.00016 -0.00005 -0.00003 -0.00004 -0.00003 0.00001 0.00004 -0.00001 0.00005 0.00000 0.00000 0.00001 0.00008 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00003 -0.00010 -0.00004 0.00014 -0.00013 -0.00010 0.00021 -0.00002 0.00008 -0.00006 -0.00008 0.00003 0.00005 -0.00003 0.00005 -0.00002 -0.00002 0.00005 -0.00003 0.00002 -0.00014 0.00012 0.00005 0.00002 -0.00007 -0.00001 -0.00014 0.00016 0.00013 0.00001 -0.00014 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00004 -0.00005 0.00005 0.00003 0.00000 0.00027 -0.00002 -0.00052 -0.00052 -0.00052 -0.00013 -0.00008 0.00101 0.00097 0.00102 0.00070 0.00092 0.00086 0.00108 0.00032 0.00037 0.00016 0.00020 -0.00032 -0.00039 -0.00015 -0.00022 0.00041 0.00021 0.00016 -0.00004 -0.00087 -0.00114 -0.00063 -0.00090 -0.00008 -0.00010 -0.00013 -0.00015 0.00001 -0.00007 0.00008 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00006 0.00009 0.00015 0.00017 0.00045 0.00049 0.00064 0.00068 2.59514 2.79845 2.39536 2.65552 2.79857 2.36667 2.37033 2.70990 2.76465 2.63855 2.58284 2.86462 2.74794 2.60910 2.06413 2.61743 2.06565 2.71797 2.06352 2.79468 2.06970 2.07003 2.07558 2.08408 2.08351 2.08450 2.07634 2.08485 2.01294 2.01029 2.05004 2.10370 2.12943 2.10748 2.00982 2.16122 2.08209 2.19934 2.00139 2.11855 2.02605 2.13753 2.13440 2.01610 2.13260 2.07974 2.08411 2.11881 2.17579 2.09803 2.00931 2.10257 2.09387 2.08665 2.19750 1.94372 2.14068 2.14554 1.89630 2.24071 1.82758 1.90959 1.91921 1.94215 1.94345 1.91976 1.92290 1.82983 1.92500 1.94008 1.90319 1.94221 0.02129 -3.06655 -3.04145 1.15848 -0.95181 -0.03022 -3.13628 -1.06653 3.12783 1.03540 -2.51520 0.72626 0.63214 -2.40959 0.03719 -3.13164 -3.11024 0.00411 -3.13509 0.05459 0.01252 -3.08099 -2.95349 0.17673 0.07925 -3.07372 -2.23529 0.95801 1.00964 -2.08025 3.09001 -0.03743 -0.02222 3.13353 -0.01165 -3.11878 3.07875 -0.02838 0.02398 -3.13267 -3.13271 -0.00617 -0.00638 -3.13299 3.10003 -0.02657 -2.90500 0.27464 0.24745 -2.85609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000012 0.003807 0.001061 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.248784e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 3 3 4 5 6 6 6 7 7 8 9 9 10 10 11 11 12 12 13 16 16 16 17 17 17 14 16 8 15 17 14 15 7 8 9 12 14 10 11 18 13 19 13 20 15 21 22 23 24 25 26 27 28 1.3733 1.4809 1.2676 1.4053 1.4809 1.2524 1.2543 1.4339 1.463 1.3963 1.3668 1.5159 1.4541 1.3807 1.0923 1.3851 1.0931 1.4383 1.092 1.4788 1.0952 1.0954 1.0984 1.1028 1.1025 1.1031 1.0988 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 14 15 7 7 8 6 6 12 2 2 6 6 6 11 8 8 13 9 9 13 7 7 15 10 10 11 1 1 4 3 3 5 1 1 1 23 23 24 3 3 3 26 26 27 1 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 17 8 9 9 12 14 14 6 10 10 11 18 18 13 19 19 13 20 20 15 21 21 11 22 22 4 7 7 5 12 12 23 24 25 24 25 25 26 27 28 27 28 28 115.3317 115.1795 117.4645 120.535 121.9998 120.7566 115.1603 123.8165 119.2959 126.0085 114.6747 121.3886 116.0823 122.4687 122.2933 115.5112 122.1903 119.1612 119.4079 121.4004 124.6626 120.2165 115.1181 120.4658 119.9686 119.56 125.9078 111.3746 122.6427 122.9227 108.6494 128.3912 104.7131 109.411 109.9622 111.277 111.3514 109.9949 110.1736 104.8439 110.2973 111.1556 109.0427 111.2803 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 14 14 14 17 17 15 15 15 8 8 9 9 7 7 9 9 7 7 8 8 6 6 14 14 6 6 12 12 2 2 6 6 6 6 18 18 8 8 19 19 9 9 20 20 7 7 21 1 1 1 1 1 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 14 14 16 16 16 15 15 17 17 17 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 14 14 14 14 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 4 7 23 24 25 5 12 26 27 28 12 14 12 14 2 10 2 10 11 18 11 18 15 21 15 21 1 4 1 4 13 19 13 19 13 20 13 20 11 22 11 22 10 22 10 22 3 5 3 1.2045 -175.6994 -174.2325 66.4059 -54.5053 -1.7241 -179.6905 -61.1654 179.1558 59.2654 -144.1509 41.559 36.1693 -138.1209 2.1124 -179.4508 -178.2128 0.224 -179.609 3.15 0.726 -176.515 -169.2461 10.1137 4.5315 -176.1087 -128.0224 54.9556 57.8842 -119.1378 177.0491 -2.1389 -1.2656 179.5464 -0.6682 -178.6889 176.3945 -1.6262 1.3737 -179.4869 -179.4923 -0.3528 -0.3694 -179.5124 177.6104 -1.5325 -166.4701 15.7078 14.1408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:17,16,13,11,10,9,12,7,8,15,14,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:28OO1OO1O1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s8;s9;s7;s10s11;s1s4s7;s3s5s12;s1;s3;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.974266 0.000000 4.101066 5.920815 0.000000 2.280904 3.149060 5.207763 0.000000 3.074910 5.451876 2.265846 3.621352 0.000000 3.403428 2.293161 4.699989 3.082220 4.473229 0.000000 2.341433 2.761649 3.542907 2.436467 3.068701 1.439054 0.000000 3.639409 1.211768 5.835157 3.420684 5.540398 1.468237 2.525091 0.000000 4.692937 3.574726 5.083179 4.110409 5.098108 1.409164 2.447895 2.503513 0.000000 5.090944 2.395764 7.007903 4.659593 6.865256 2.463627 3.801853 1.454165 2.807332 0.000000 5.814642 4.073395 6.358276 5.124422 6.459819 2.412151 3.707486 2.865373 1.363488 2.421745 0.000000 2.968819 3.966039 2.306050 3.463586 2.437809 2.433238 1.343288 3.680727 2.932299 4.836365 4.261752 0.000000 5.981236 3.602924 7.230865 5.359714 7.246806 2.811207 4.249750 2.466228 2.427787 1.356088 1.435706 5.070095 0.000000 1.364528 2.655530 4.257176 1.203539 3.035617 2.491234 1.520976 2.965235 3.683789 4.364585 4.816412 2.523686 5.098029 0.000000 3.082079 5.018082 1.379457 3.871550 1.207524 3.818329 2.494725 4.967582 4.355890 6.225231 5.704394 1.477355 6.528876 3.014523 0.000000 1.458612 3.775111 5.235870 2.716847 3.878090 4.671349 3.708230 4.665415 5.987592 6.063355 7.046172 4.362632 7.077355 2.394326 4.229163 0.000000 4.922063 7.141436 1.453751 6.123485 2.681927 6.078210 4.825313 7.174967 6.495887 8.404114 7.788652 3.668084 8.668920 5.265078 2.407100 5.786319 0.000000 4.950442 4.434983 4.572315 4.357093 4.662686 2.144934 2.612743 3.477896 1.097323 3.904157 2.155569 2.643907 3.439543 3.931739 3.917504 6.276515 5.932323 0.000000 5.587293 2.649185 7.876884 5.240944 7.690758 3.433451 4.663985 2.150829 3.898898 1.092418 3.434795 5.757164 2.153668 5.006890 7.094161 6.386041 9.244407 4.995287 0.000000 6.789248 5.161778 6.895854 6.013755 7.109627 3.403848 4.582404 3.953478 2.135208 3.393740 1.088515 4.945453 2.182391 5.752919 6.336397 8.043238 8.303104 2.499724 4.323714 0.000000 3.971228 4.509354 2.415555 4.444042 3.275309 2.707025 2.140191 4.007261 2.757544 4.927967 3.970959 1.097851 4.927021 3.532673 2.163795 5.398531 3.853078 2.310755 5.904205 4.496587 0.000000 7.043367 4.523992 8.252258 6.370641 8.325845 3.903393 5.341381 3.463527 3.399814 2.138897 2.178766 6.128109 1.092967 6.167921 7.593963 8.100371 9.698070 4.323888 2.516559 2.483306 5.911508 0.000000 1.997926 4.322658 5.293336 3.760189 4.242829 5.328117 4.332502 5.281272 6.661712 6.674268 7.724683 4.797123 7.727593 3.239997 4.521255 1.095281 5.694496 6.943533 6.943205 8.731556 5.764324 8.744602 0.000000 2.095134 4.585464 5.314824 2.695928 3.578516 5.152072 4.064500 5.344455 6.358557 6.741130 7.486890 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27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13236 0.85928 0.95107 0.88454 1.19615 1.05944 1.18126 0.37909 0.23954 0.35777 1.13241 0.85924 0.96947 0.84432 1.26752 1.07740 1.07525 0.38142 0.25060 0.35065 1.13235 0.85932 0.94947 0.88258 1.01806 1.20097 1.21939 0.19016 0.39678 0.41581 1.13246 0.85918 0.97674 0.84019 1.08782 1.21908 1.09997 0.36159 0.33950 0.25904 1.13245 0.85921 0.97421 0.83905 1.25838 1.08583 1.06691 0.37165 0.29460 0.31795 1.15928 0.83091 0.83089 0.75794 0.96583 1.01999 1.07708 0.15361 0.17320 0.33277 1.17439 0.81399 0.77126 0.29040 0.83100 0.93775 0.79673 -0.10973 -0.13904 0.15998 1.17448 0.81399 0.79741 0.19790 0.90179 0.83413 0.78746 0.07057 0.10472 0.14324 1.17441 0.81414 0.76632 0.46412 0.96467 0.80986 0.81024 0.05855 0.10284 0.17868 1.17432 0.81410 0.75271 0.53411 0.89470 0.91007 0.83780 0.12909 0.06876 0.20576 1.17429 0.81420 0.74569 0.53003 0.90512 0.90782 0.84091 -0.03029 0.16790 0.19791 1.17429 0.81401 0.74967 0.57499 0.89476 0.94751 0.80429 0.09524 0.15719 0.24189 1.17443 0.81409 0.76362 0.49937 0.94153 0.88556 0.78046 0.12348 0.01911 0.13614 1.17449 0.81382 0.80005 0.25191 0.77399 0.89567 0.82155 0.14207 0.09366 0.08872 1.17451 0.81389 0.80191 0.22904 0.91327 0.79506 0.78742 0.07525 0.09381 0.11440 1.17434 0.81431 0.75477 0.66861 0.96402 0.69509 0.98820 0.18941 0.06054 0.19390 1.17433 0.81432 0.75421 0.66219 0.67635 0.98521 0.98764 0.05175 0.20154 0.19462 0.51119 0.22931 0.50953 0.23561 0.51417 0.24938 0.50615 0.21949 0.51491 0.24249 0.51527 0.25443 0.51254 0.24091 0.51193 0.23733 0.51392 0.24499 0.51493 0.25093 0.51207 0.24478 0.0819 -4.0566 0.8150 4.1385 -74.5201 -88.3310 -105.1146 -6.0644 -5.4172 6.0880 14.8018 0.9909 -15.7927 -6.0644 -5.4172 6.0880 8.5097 20.2646 -45.7451 -15.2179 -41.6676 12.2556 -1.7463 -5.7302 -14.8861 -1.5216 -3135.7489 -1395.1655 -393.2873 111.7856 -62.5247 -32.1925 6.8318 -23.3523 -41.5989 -787.5317 -713.8997 -328.3585 -1.5393 -45.4596 12.9920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:17,16,13,11,10,9,12,7,8,15,14,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:28OO1OO1O1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s8;s9;s7;s10s11;s1s4s7;s3s5s12;s1;s3;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052053 0.000000 4.335305 6.116406 0.000000 2.339184 3.086968 5.345286 0.000000 2.892529 5.368170 2.337624 3.645701 0.000000 3.501535 2.358379 4.764382 3.011801 4.449079 0.000000 2.387736 2.750000 3.642520 2.432008 3.051997 1.433936 0.000000 3.718215 1.267557 5.953209 3.285963 5.460562 1.463014 2.476217 0.000000 4.770635 3.634696 5.053780 4.028174 5.109104 1.396273 2.457684 2.500996 0.000000 5.166108 2.426623 7.122134 4.479955 6.803613 2.455851 3.766649 1.454144 2.813332 0.000000 5.919885 4.156384 6.356568 5.023745 6.485315 2.421552 3.730091 2.891356 1.380656 2.450949 0.000000 3.015467 3.980178 2.343314 3.504711 2.462566 2.434930 1.366802 3.663247 2.936657 4.836158 4.286838 0.000000 6.079143 3.668739 7.292537 5.209269 7.230706 2.809490 4.243396 2.486959 2.431071 1.385057 1.438288 5.083877 0.000000 1.373267 2.629867 4.395867 1.252414 2.968214 2.490476 1.515909 2.912408 3.682135 4.304928 4.823659 2.544081 5.072702 0.000000 3.121628 5.051076 1.405347 3.954606 1.254326 3.820160 2.520769 4.962907 4.337850 6.228739 5.708368 1.478836 6.535118 3.053409 0.000000 1.480874 3.920193 5.465899 2.760587 3.642820 4.778097 3.755380 4.786132 6.059114 6.171060 7.151153 4.406669 7.192597 2.412273 4.254675 0.000000 5.137637 7.348460 1.480913 6.262902 2.732527 6.149657 4.923716 7.304158 6.475389 8.531504 7.795624 3.715740 8.742607 5.397341 2.437010 5.995420 0.000000 4.991132 4.474708 4.451544 4.282563 4.686533 2.117495 2.618101 3.458864 1.092296 3.903239 2.172216 2.635585 3.443061 3.919510 3.869176 6.294482 5.821054 0.000000 5.668115 2.670676 8.032177 5.055333 7.618871 3.434128 4.629873 2.162998 3.905954 1.093095 3.458031 5.762327 2.174017 4.945467 7.109948 6.513973 9.418015 4.995108 0.000000 6.878101 5.247751 6.823530 5.903883 7.131639 3.403495 4.596815 3.982993 2.139894 3.443633 1.091960 4.953402 2.213055 5.751213 6.311195 8.123914 8.234974 2.503539 4.371874 0.000000 4.019067 4.494108 2.433655 4.452091 3.351777 2.673452 2.138792 3.960372 2.738132 4.906012 3.972320 1.095230 4.916931 3.533712 2.182093 5.450666 3.908821 2.301665 5.886714 4.488280 0.000000 7.135963 4.571406 8.323556 6.203543 8.318582 3.904800 5.338730 3.476164 3.418942 2.152690 2.196160 6.152933 1.095412 6.136323 7.609745 8.207880 9.782309 4.351029 2.514689 2.547831 5.919732 0.000000 2.055619 4.464584 5.690076 3.819048 4.087875 5.494062 4.442286 5.438902 6.805209 6.826541 7.899908 4.931058 7.901663 3.286836 4.655583 1.098351 6.087513 7.044763 7.104956 8.890184 5.916941 8.910745 0.000000 2.120090 4.745455 5.420163 2.829276 3.300946 5.230462 4.097767 5.452173 6.388978 6.831380 7.550094 4.597954 7.738907 2.741907 4.188390 1.102839 5.767289 6.470927 7.261426 8.452224 5.686726 8.770341 1.817068 0.000000 2.126830 3.616676 6.370772 2.662572 4.553588 4.852110 4.101240 4.580960 6.163887 5.848767 7.108124 5.011032 6.963644 2.664228 5.098181 1.102539 7.008270 6.546878 6.047380 8.116253 6.026054 7.912415 1.817627 1.806484 0.000000 4.829293 7.305231 2.129925 6.261085 2.735892 6.447363 5.126878 7.450414 6.981918 8.764012 8.322822 4.078534 9.137236 5.356673 2.732623 5.509619 1.103071 6.456018 9.568845 8.871835 4.452763 10.201518 5.435796 5.297726 6.577832 0.000000 6.074935 8.097383 2.057687 7.243611 3.799083 6.809991 5.694081 7.986579 7.008072 9.139681 8.263010 4.399461 9.260511 6.330358 3.319314 6.997707 1.098754 6.310270 10.042732 8.616905 4.344794 10.261484 7.029986 6.828951 8.008487 1.816275 0.000000 5.453085 7.756427 2.131617 6.245626 2.690821 6.441452 5.205016 7.664661 6.690606 8.883802 8.024521 4.069266 9.041559 5.564764 2.720707 6.188318 1.103254 5.943640 9.803404 8.408325 4.350590 10.081063 6.402511 5.775345 7.177131 1.796680 1.817780 0.000000 0.7207239 0.3171066 0.2398447 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 7750 NPrTT= 40293 LenC2= 6932 LenP2D= 22910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.18D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -855.157178499688 -855.228130454973 -0.070951955285 -855.370432018929 -0.142301563956 -854.486612434384 0.883819584545 -855.484290062344 -0.997677627960 -855.532569003487 -0.048278941144 -855.552307495419 -0.019738491931 -855.553389492343 -0.001081996924 -855.553556298289 -0.000166805946 -855.553571639726 -0.000015341437 -855.553494008971 0.000077630755 -855.553491965703 0.000002043268 -855.553494447408 -0.000002481705 -855.553494442867 0.000000004542 -855.553494464347 -0.000000021480 -855.553494466388 -0.000000002041 -855.553494466554 -0.000000000166 -855.553494466590 -0.000000000036 -855.553494466592 -0.000000000002 -855.553494467 19 8.526212326027e+02 -4.412352638970e+03 1.499364695235e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.22411944e-02 -1.59598094e+00 3.20645377e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006286442 -0.008283646 0.010053994 -0.021582408 0.068592356 0.034462351 0.008366535 -0.015591483 0.011125248 0.023980656 0.032180498 -0.057225422 -0.026016010 0.052965029 -0.041148060 0.002050424 -0.022427352 -0.014566991 0.023340464 0.016255984 0.000628435 0.010616199 -0.054369957 -0.030680550 -0.014672001 0.005906778 0.002641604 -0.002747270 0.021561876 0.011196966 0.014522093 -0.008245621 -0.000845603 -0.008551987 -0.015176657 0.000663241 0.006061376 -0.019301401 -0.008978630 -0.016641499 -0.037074732 0.048870566 0.028949905 -0.036817634 0.028030567 -0.003680068 -0.000287959 0.006190491 -0.002511900 -0.005748871 0.003380100 0.001000627 0.003756738 0.001303144 0.000909261 0.000259790 0.000435938 -0.001958427 -0.002574563 -0.002602193 0.002288969 0.002894225 0.001773569 0.002021695 0.000947578 0.000802500 -0.002213665 0.006893053 0.000439528 -0.002686957 0.004131511 -0.003661728 0.002400989 0.004963981 -0.000716093 -0.005541860 0.004010895 0.001386556 -0.006924380 -0.000346743 0.000821245 -0.004494320 0.000926325 -0.003780773 0.068592356 0.019507592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -855.570997877578 -855.571008012684 -0.000010135106 -855.571007463354 0.000000549330 -855.571008098973 -0.000000635619 -855.571008104343 -0.000000005371 -855.571008113074 -0.000000008731 -855.571008113290 -0.000000000216 -855.571008113319 -0.000000000030 -855.571008113296 0.000000000023 -855.571008113 9 8.517249629493e+02 -4.391615135448e+03 1.489619931490e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378590. IVT= 131502 IEndB= 131502 NGot= 939524096 MDV= 767739939 LenX= 767739939 LenY= 767702634 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814951 -18.804319 -18.767041 -18.760146 -18.746903 -14.090998 -10.039570 -10.037520 -10.016832 -9.994108 -9.976811 -9.955434 -9.944791 -9.944217 -9.941532 -9.933856 -9.928847 -1.014416 -1.009889 -0.968270 -0.936608 -0.932008 -0.906844 -0.785365 -0.739804 -0.707058 -0.682781 -0.656761 -0.629130 -0.599458 -0.577573 -0.537003 -0.521740 -0.483607 -0.480046 -0.466407 -0.452556 -0.442456 -0.428168 -0.425717 -0.417771 -0.411475 -0.401379 -0.398024 -0.387487 -0.378981 -0.366955 -0.365655 -0.354785 -0.349945 -0.343360 -0.319037 -0.314330 -0.305728 -0.300370 -0.264869 -0.262732 -0.251414 -0.236260 -0.229564 -0.220603 -0.209514 -0.121416 -0.084110 -0.045573 -0.035259 0.011633 0.038741 0.052829 0.060626 0.080961 0.086294 0.091959 0.106592 0.110003 0.117148 0.130434 0.134074 0.151073 0.156374 0.167095 0.170257 0.180098 0.183589 0.190533 0.198743 0.205594 0.207805 0.219347 0.223911 0.233457 0.237581 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15.957015 15.955550 15.955635 15.958459 15.953175 15.955933 15.958298 15.955030 15.954272 2.466947 2.492820 2.317733 2.818674 2.817856 2.254164 1.588571 1.726267 1.761916 1.695454 1.687943 1.614062 1.621227 1.666369 1.725362 1.632277 1.649780 1.542352 1.419038 1.477502 1.492837 1.407157 1.441137 1.467397 1.540627 1.967344 1.734649 1.673287 1.620822 1.556008 1.469715 1.749352 1.428974 1.771789 1.652987 2.095645 1.289715 2.186791 2.174568 1.664166 2.345149 2.440225 2.363218 2.429631 1.779823 1.791606 1.844016 1.816782 2.348818 2.066282 2.042074 2.036076 1.929950 1.455006 1.859326 1.332465 1.272172 1.440681 1.570946 1.624146 1.636731 2.257747 1.821578 1.118366 1.476231 1.289319 1.247486 1.816564 1.732930 1.528913 1.615099 1.669606 1.374364 1.670630 1.627314 1.622638 1.672960 1.266198 1.528805 1.690270 1.777457 1.921631 1.849876 1.761838 1.810885 1.578320 1.952114 1.945997 1.738320 1.652606 1.709085 1.571708 1.826807 2.189456 1.903043 1.777491 2.456771 2.282365 2.011937 2.429866 2.024091 2.099654 2.202221 2.042102 2.521188 2.756217 2.494515 2.681884 2.428933 2.009163 2.885278 1.982042 1.964810 2.496369 2.507247 2.519417 2.257458 2.459335 2.578479 2.582438 2.742219 2.629550 2.768984 2.780074 2.866102 2.722326 2.848638 2.794018 2.905752 2.807614 2.920860 2.812871 2.704251 2.799300 2.809074 2.764841 2.872445 3.047899 2.650631 2.808747 2.671923 2.646506 2.638009 2.706438 2.682536 2.849632 2.913872 2.685309 2.917970 2.852885 2.969485 2.989642 3.879227 5.089030 5.174497 5.298666 5.301123 5.414123 57.406629 57.408438 57.404031 57.395473 57.393378 57.395446 57.396131 57.387559 57.397842 57.397091 57.386908 80.072571 105.849376 105.848712 105.842144 105.840220 105.839798 8.517249629493D+02 PT2842.700S 2018-03-23T22:45:06.000+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 26 27 28 O O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.240512 -0.208291 -0.264907 -0.175574 -0.200225 -0.301501 0.473282 0.174294 -0.143840 -0.321421 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86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.81495 -18.80432 -18.76704 -18.76015 -18.74690 -14.09100 -10.03957 -10.03752 -10.01683 -9.99411 -9.97681 -9.95543 -9.94479 -9.94422 -9.94153 -9.93386 -9.92885 -1.01442 -1.00989 -0.96827 -0.93661 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13240 0.85925 0.95331 0.89531 1.18556 1.05035 1.18194 0.36618 0.23875 0.37166 1.13253 0.85914 0.97411 0.87033 1.27379 1.04734 1.05222 0.40484 0.27138 0.35761 1.13242 0.85926 0.95274 0.89986 1.00463 1.16571 1.23721 0.20173 0.37136 0.45377 1.13255 0.85911 0.97900 0.86348 1.08547 1.22296 1.06019 0.37048 0.37493 0.27007 1.13254 0.85914 0.97735 0.86112 1.26019 1.08115 1.03115 0.39677 0.28538 0.34800 1.15926 0.83093 0.83152 0.74752 0.97028 1.02007 1.07978 0.14561 0.15944 0.33256 1.17441 0.81400 0.77196 0.30537 0.83002 0.93323 0.78900 -0.11058 -0.14102 0.16014 1.17453 0.81404 0.79486 0.22113 0.89225 0.81963 0.78135 0.06731 0.09667 0.14442 1.17441 0.81417 0.76782 0.46252 0.97131 0.80894 0.80428 0.06541 0.10539 0.17890 1.17436 0.81412 0.75330 0.54792 0.90017 0.90201 0.82102 0.12747 0.06730 0.20627 1.17431 0.81422 0.74680 0.53599 0.89775 0.90737 0.83450 -0.03902 0.16319 0.20891 1.17432 0.81402 0.74947 0.58663 0.88940 0.94321 0.79967 0.07922 0.16728 0.24469 1.17446 0.81412 0.76380 0.51127 0.94316 0.87967 0.76781 0.11679 0.02177 0.15149 1.17457 0.81384 0.79974 0.27894 0.76629 0.87891 0.80818 0.13573 0.08351 0.08892 1.17460 0.81391 0.80101 0.26065 0.89568 0.79415 0.76261 0.06806 0.06221 0.14325 1.17437 0.81432 0.75276 0.67790 0.95888 0.69184 0.98029 0.18555 0.06920 0.19743 1.17437 0.81433 0.75192 0.67187 0.66875 0.98261 0.97873 0.05698 0.20251 0.20013 0.51278 0.22317 0.50862 0.23520 0.51183 0.25026 0.50734 0.21938 0.51345 0.24394 0.51351 0.25459 0.50903 0.24136 0.50845 0.23982 0.50949 0.24576 0.51291 0.25198 0.50927 0.24752 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.234709 -0.243295 -0.278703 -0.218252 -0.232777 -0.276975 0.473459 0.193798 -0.153156 -0.313943 -0.244022 -0.447908 -0.144326 0.171375 0.223853 -0.502530 -0.502196 0.264047 0.256173 0.237910 0.273282 0.242603 0.231896 0.249602 0.251728 0.244753 0.235111 0.243203 0.00000 -5.63212932e-02 -1.74221136e+00 5.21421606e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1432 -4.4283 0.1325 4.4326 -73.3248 -88.0231 -105.3457 -6.5023 -4.5407 5.2238 15.5731 0.8748 -16.4478 -6.5023 -4.5407 5.2238 -0.8741 26.5953 -64.0975 -19.5607 -48.1244 -3.2613 -7.5449 -6.9464 -21.0760 -1.2493 -3098.8426 -1453.0427 -365.4668 135.1199 -33.7344 -62.5567 0.5213 -0.6104 -54.9759 -803.9405 -721.8178 -339.3934 -0.3210 -43.7688 3.4788 0 -855.5710081 6.907E-9 2.327E-5 11.5781984,0.6503703,-12.2285687,-4.8343016,-3.3759326,3.8837679 C01 [X(C11H11N1O5)] -0.0563213 -1.7422114 0.0521422 @ 0.000026063 -0.000017758 -0.000011150 -0.000000343 0.000010883 0.000007660 0.000045478 0.000015210 -0.000020561 0.000014887 0.000008107 -0.000007703 0.000013757 0.000010708 -0.000007458 0.000110514 -0.000040598 -0.000007114 -0.000096615 0.000021381 0.000026234 -0.000048441 0.000014298 0.000006021 -0.000037218 0.000001653 -0.000016959 0.000012328 0.000002671 0.000006317 0.000006314 -0.000008692 -0.000007822 0.000042977 -0.000020095 0.000012524 0.000004840 0.000002455 0.000001426 -0.000023915 0.000022020 -0.000003943 -0.000080825 -0.000023105 0.000015316 -0.000004556 -0.000006019 0.000009817 -0.000002786 0.000000646 0.000006866 0.000000722 0.000007450 0.000008153 0.000002437 0.000002097 0.000003238 0.000010835 -0.000000754 0.000000701 0.000011613 0.000002727 -0.000002315 0.000000880 -0.000004111 -0.000006168 -0.000003815 -0.000001240 -0.000000263 -0.000004692 -0.000000632 -0.000005434 0.000003741 0.000003942 0.000003136 -0.000003218 0.000004119 0.000000410 -0.000000206 -0.000002304 -0.000001588 -0.000000757 -0.000005063 -0.000009340 226.12139999999988 AuxInfo=1/0/N:17,16,13,11,10,9,12,7,8,15,14,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:28OO1OO1O1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s8;s9;s7;s10s11;s1s4s7;s3s5s12;s1;s3;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000281153 EM64L-G09RevD.01 23-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H11NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 226.12139999999988 0 1 AuxInfo=1/0/N:17,16,13,11,10,9,12,7,8,15,14,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:28OO1OO1O1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s8;s9;s7;s10s11;s1s4s7;s3s5s12;s1;s3;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7786.inp" -scrdir="/scratch/" chk=000281153-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 000281153 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 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000130 0.000033 0.051663 0.011666 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.436078e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1194.6992811234 192 452 192 62 62 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 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:17,16,13,11,10,9,12,7,8,15,14,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:28OO1OO1O1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s8;s9;s7;s10s11;s1s4s7;s3s5s12;s1;s3;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.052054 0.000000 4.335306 6.116407 0.000000 2.339184 3.086968 5.345286 0.000000 2.892529 5.368170 2.337624 3.645701 0.000000 3.501535 2.358378 4.764383 3.011800 4.449079 0.000000 2.387737 2.749999 3.642521 2.432008 3.051998 1.433936 0.000000 3.718215 1.267557 5.953210 3.285963 5.460563 1.463013 2.476216 0.000000 4.770636 3.634696 5.053780 4.028174 5.109105 1.396273 2.457684 2.500995 0.000000 5.166109 2.426623 7.122134 4.479955 6.803613 2.455851 3.766649 1.454143 2.813331 0.000000 5.919884 4.156384 6.356568 5.023744 6.485315 2.421551 3.730091 2.891355 1.380655 2.450949 0.000000 3.015467 3.980177 2.343315 3.504710 2.462566 2.434930 1.366802 3.663247 2.936657 4.836157 4.286837 0.000000 6.079143 3.668738 7.292537 5.209269 7.230706 2.809489 4.243395 2.486958 2.431070 1.385056 1.438288 5.083876 0.000000 1.373267 2.629867 4.395868 1.252414 2.968215 2.490476 1.515909 2.912408 3.682135 4.304928 4.823659 2.544081 5.072702 0.000000 3.121628 5.051076 1.405347 3.954606 1.254326 3.820161 2.520769 4.962907 4.337850 6.228739 5.708367 1.478836 6.535117 3.053409 0.000000 1.480873 3.920193 5.465899 2.760586 3.642820 4.778096 3.755380 4.786132 6.059114 6.171059 7.151152 4.406668 7.192596 2.412273 4.254674 0.000000 5.137638 7.348461 1.480913 6.262902 2.732527 6.149658 4.923717 7.304158 6.475390 8.531504 7.795623 3.715741 8.742607 5.397342 2.437010 5.995420 0.000000 4.991133 4.474708 4.451544 4.282563 4.686533 2.117496 2.618101 3.458864 1.092297 3.903239 2.172215 2.635585 3.443061 3.919510 3.869176 6.294481 5.821054 0.000000 5.668115 2.670676 8.032178 5.055332 7.618871 3.434128 4.629873 2.162998 3.905954 1.093095 3.458031 5.762327 2.174017 4.945466 7.109949 6.513972 9.418015 4.995108 0.000000 6.878102 5.247751 6.823530 5.903883 7.131639 3.403495 4.596815 3.982993 2.139894 3.443633 1.091960 4.953402 2.213056 5.751213 6.311195 8.123913 8.234975 2.503540 4.371874 0.000000 4.019068 4.494108 2.433656 4.452091 3.351777 2.673453 2.138792 3.960372 2.738132 4.906012 3.972319 1.095231 4.916931 3.533712 2.182094 5.450666 3.908822 2.301665 5.886714 4.488280 0.000000 7.135963 4.571405 8.323556 6.203543 8.318581 3.904799 5.338729 3.476162 3.418941 2.152689 2.196160 6.152932 1.095412 6.136323 7.609744 8.207879 9.782309 4.351029 2.514689 2.547832 5.919732 0.000000 2.055619 4.464584 5.690076 3.819047 4.087874 5.494062 4.442286 5.438903 6.805209 6.826541 7.899907 4.931057 7.901663 3.286836 4.655583 1.098352 6.087512 7.044763 7.104956 8.890184 5.916941 8.910745 0.000000 2.120089 4.745455 5.420164 2.829276 3.300946 5.230462 4.097768 5.452174 6.388979 6.831381 7.550094 4.597955 7.738907 2.741907 4.188391 1.102839 5.767290 6.470927 7.261426 8.452225 5.686727 8.770341 1.817068 0.000000 2.126829 3.616675 6.370772 2.662572 4.553587 4.852109 4.101240 4.580960 6.163887 5.848766 7.108123 5.011031 6.963644 2.664227 5.098181 1.102539 7.008270 6.546878 6.047379 8.116253 6.026054 7.912414 1.817628 1.806484 0.000000 4.829292 7.305231 2.129925 6.261084 2.735891 6.447363 5.126878 7.450414 6.981919 8.764012 8.322821 4.078534 9.137236 5.356673 2.732623 5.509619 1.103071 6.456018 9.568844 8.871835 4.452763 10.201517 5.435795 5.297726 6.577832 0.000000 6.074936 8.097383 2.057686 7.243611 3.799084 6.809992 5.694082 7.986579 7.008073 9.139681 8.263010 4.399461 9.260511 6.330358 3.319314 6.997707 1.098754 6.310270 10.042732 8.616906 4.344795 10.261484 7.029986 6.828951 8.008487 1.816275 0.000000 5.453086 7.756427 2.131618 6.245625 2.690821 6.441453 5.205017 7.664661 6.690607 8.883801 8.024521 4.069266 9.041559 5.564764 2.720707 6.188318 1.103254 5.943640 9.803404 8.408325 4.350591 10.081063 6.402511 5.775345 7.177131 1.796681 1.817781 0.000000 C11H11NO5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 226.12139999999988 AuxInfo=1/0/N:17,16,13,11,10,9,12,7,8,15,14,6,2,5,4,3,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.1,14.1,15.1/rA:28OO1OO1O1NC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHH/rB:;;;;;s6;s2s6;s6;s8;s9;s7;s10s11;s1s4s7;s3s5s12;s1;s3;s9;s10;s11;s12;s13;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7207240 0.3171066 0.2398447 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= 7750 NPrTT= 40293 LenC2= 6932 LenP2D= 22910. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.18D-03 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 188 188 188 188 188 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -855.164936372200 -855.195603347668 -0.030666975468 -855.308402503687 -0.112799156019 -853.351314999406 1.957087504280 -855.256882761222 -1.905567761816 -855.268886442043 -0.012003680820 -855.535384885230 -0.266498443187 -855.565799441046 -0.030414555816 -855.569776619875 -0.003977178829 -855.570756052870 -0.000979432995 -855.570896151271 -0.000140098401 -855.570938739252 -0.000042587981 -855.570942668154 -0.000003928901 -855.571005573899 -0.000062905745 -855.571005036304 0.000000537595 -855.571005819333 -0.000000783029 -855.571005871504 -0.000000052171 -855.571005893910 -0.000000022406 -855.571005895062 -0.000000001152 -855.571005895432 -0.000000000371 -855.571005895444 -0.000000000012 -855.571005895451 -0.000000000007 -855.571005895 22 8.517249348084e+02 -4.391615059861e+03 1.489619838033e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378906. IVT= 131818 IEndB= 131818 NGot= 939524096 MDV= 767739623 LenX= 767739623 LenY= 767702318 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= 18528 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 939523620 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175255531. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 9.26D-15 1.15D-09 XBig12= 5.64D+02 1.56D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 9.26D-15 1.15D-09 XBig12= 2.27D+02 2.44D+00. 84 vectors produced by pass 2 Test12= 9.26D-15 1.15D-09 XBig12= 8.46D-01 9.55D-02. 84 vectors produced by pass 3 Test12= 9.26D-15 1.15D-09 XBig12= 4.90D-04 2.41D-03. 66 vectors produced by pass 4 Test12= 9.26D-15 1.15D-09 XBig12= 1.03D-07 3.50D-05. 14 vectors produced by pass 5 Test12= 9.26D-15 1.15D-09 XBig12= 1.20D-11 4.14D-07. 3 vectors produced by pass 6 Test12= 9.26D-15 1.15D-09 XBig12= 2.00D-15 2.97D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 419 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 154.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 221.808 -0.176 154.907 -1.602 -8.862 88.161 387.783 -19.015 332.411 -6.868 -26.196 183.325 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1561.900S 2018-03-23T22:51:45.000+01:00 -18.81495 -18.80433 -18.76704 -18.76014 -18.74690 -14.09100 -10.03957 -10.03752 -10.01684 -9.99411 -9.97681 -9.95544 -9.94480 -9.94422 -9.94153 -9.93386 -9.92885 -1.01442 -1.00989 -0.96827 -0.93661 -0.93201 -0.90685 -0.78537 -0.73981 -0.70706 -0.68278 -0.65676 -0.62913 -0.59946 -0.57757 -0.53700 -0.52174 -0.48361 -0.48005 -0.46641 -0.45256 -0.44246 -0.42817 -0.42572 -0.41777 -0.41148 -0.40138 -0.39802 -0.38749 -0.37898 -0.36696 -0.36566 -0.35479 -0.34995 -0.34336 -0.31904 -0.31433 -0.30573 -0.30037 -0.26487 -0.26273 -0.25142 -0.23626 -0.22956 -0.22060 -0.20952 -0.12142 -0.08411 -0.04557 -0.03526 0.01163 0.03874 0.05283 0.06062 0.08096 0.08629 0.09196 0.10659 0.11000 0.11714 0.13043 0.13407 0.15107 0.15637 0.16709 0.17025 0.18009 0.18358 0.19053 0.19874 0.20558 0.20779 0.21933 0.22391 0.23345 0.23757 0.24490 0.25253 0.25959 0.26200 0.27734 0.28111 0.29199 0.30022 0.31436 0.31626 0.32009 0.32356 0.33366 0.33634 0.34892 0.35542 0.37283 0.38570 0.39198 0.39883 0.41139 0.42303 0.42703 0.43298 0.44362 0.45417 0.47391 0.48127 0.48879 0.51000 0.52761 0.53978 0.54788 0.55514 0.57686 0.59137 0.59828 0.62096 0.65018 0.66879 0.68019 0.69657 0.71629 0.73087 0.75883 0.77554 0.78444 0.81036 0.83184 0.83696 0.83851 0.86227 0.87482 0.88818 0.89683 0.90055 0.91038 0.91906 0.94503 0.96647 0.99155 1.02865 1.03353 1.04398 1.05761 1.06221 1.07571 1.09189 1.10225 1.10872 1.11535 1.15704 1.17928 1.23581 1.27584 1.32982 1.39004 1.45982 1.64794 1.69455 1.71404 1.74867 1.80254 22.26616 22.35654 22.45418 22.49163 22.50308 22.51438 22.52111 22.54250 22.61923 22.68202 22.70189 31.47388 41.49595 41.52122 41.53460 41.56674 41.57922 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O N C C C C C C C C C C C H H H H H H H H H H H -0.234721 -0.243289 -0.278706 -0.218250 -0.232785 -0.276922 0.473283 0.193733 -0.153165 -0.313932 -0.243982 -0.447863 -0.144308 0.171462 0.223855 -0.502530 -0.502177 0.264058 0.256176 0.237899 0.273295 0.242590 0.231896 0.249608 0.251717 0.244747 0.235114 0.243195 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N C C C C C C C C C C C -0.234721 -0.243289 -0.278706 -0.218250 -0.232785 -0.276922 0.473283 0.193733 0.110893 -0.057755 -0.006083 -0.174568 0.098282 0.171462 0.223855 0.230691 0.220878 0.00000 2.49035796e-02 -1.73162727e+00 -2.04789344e-01 2.21807720e+02 -1.75611108e-01 1.54906929e+02 -1.60154475e+00 -8.86186982e+00 8.81613915e+01 -7.4043 -5.4232 -4.6068 -0.0012 -0.0011 -0.0010 30.9841 51.6509 59.1021 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.9193 51.6464 59.0860 65.4381 77.9407 89.4214 102.2089 107.7905 150.6971 159.1733 193.3511 209.3239 235.5165 253.1128 280.1068 290.1398 316.6746 329.9106 423.3453 467.1964 514.2176 539.7054 556.2254 601.3273 636.3880 664.0073 687.0601 716.5075 728.3878 757.9440 766.0270 802.2947 846.2687 862.0520 879.5975 912.5075 936.8603 967.9493 989.3535 1005.0328 1017.1928 1098.0757 1112.3816 1113.2975 1117.6797 1129.7032 1149.7105 1154.7495 1177.8004 1215.7863 1255.5040 1290.6213 1350.4603 1367.8461 1420.7558 1423.4030 1438.6034 1451.1204 1453.8602 1459.8721 1462.8410 1551.3451 1570.3952 1612.7699 1626.7138 1632.3813 1654.4319 3003.6546 3007.4033 3104.2322 3113.1196 3146.6301 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