Gaussian 09 GINC-KIMIK2027 CBGUSER 000107630 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 148.1171 0 1 AuxInfo=1/0/N:12,9,11,10,8,4,2,7,5,6,3,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:26OCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s5s6;s4;s6;s8;s10;s11;s2;s2;s4;s4;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7791.inp" -scrdir="/scratch/" chk=000107630.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 3 6 3 4 13 14 5 8 15 16 7 17 7 9 18 10 19 20 21 22 11 23 12 24 25 26 1.3412 1.359 1.5105 1.5335 1.0973 1.097 1.3478 1.5036 1.0973 1.0968 1.4153 1.0803 1.3755 1.4696 1.0806 1.3413 1.0879 1.0945 1.0944 1.0944 1.4439 1.0871 1.3377 1.0867 1.085 1.0849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 3 4 4 13 1 1 2 2 2 2 8 8 15 3 3 7 1 1 7 5 5 6 4 4 10 6 6 6 20 20 21 8 8 11 10 10 12 11 11 25 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 4 13 14 13 14 14 2 5 5 8 15 16 15 16 16 7 17 17 7 9 9 6 18 18 10 19 19 20 21 22 21 22 22 11 23 23 12 24 24 25 26 26 105.0563 112.7671 109.3578 108.6401 110.2826 108.981 106.6099 114.6969 113.3942 131.9089 112.8015 109.658 108.6125 110.7741 108.0291 106.7465 104.8695 127.5945 127.536 110.5662 116.2579 133.176 106.1139 127.4498 126.4363 123.562 116.5223 119.9111 110.5479 110.5646 111.1805 108.3391 108.0456 108.059 123.1324 119.5498 117.3165 123.3105 117.9279 118.7616 120.2459 122.0531 117.701 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 6 6 3 3 4 4 13 13 14 14 3 3 3 13 13 13 14 14 14 1 1 2 2 2 2 15 15 16 16 3 3 17 17 1 1 9 9 1 1 1 7 7 7 4 4 19 19 8 8 23 23 10 10 24 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 11 3 3 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 2 5 7 9 1 5 1 5 1 5 8 15 16 8 15 16 8 15 16 7 17 7 17 10 19 10 19 10 19 6 18 6 18 5 18 5 18 20 21 22 20 21 22 11 23 11 23 12 24 12 24 25 26 25 26 179.9972 -0.0025 0.0055 179.9974 89.9989 -90.0014 -33.0884 146.9112 -149.0816 30.918 -64.5125 59.4561 175.762 58.0582 -177.9732 -61.6673 174.7627 -61.2687 55.0372 -0.0012 -179.9703 179.9991 0.0301 124.1585 -56.6175 0.8071 -179.9689 -115.78 63.444 0.0045 -179.9805 179.9736 -0.0114 -0.0063 179.9788 -179.9963 -0.0112 -59.5854 60.3825 -179.5875 120.4042 -119.6278 0.4021 -179.8992 -0.334 0.9019 -179.533 179.9999 0.0107 0.4257 -179.5635 -179.9852 -0.0027 0.0038 179.9864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 134 156 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5050 NPrTT= 25494 LenC2= 4775 LenP2D= 16332. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.01D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 134 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00113 0.00330 0.00665 0.01157 0.01510 0.01575 0.01610 0.01803 0.02119 0.02203 0.02229 0.02303 0.02859 0.02865 0.02914 0.02918 0.03898 0.04021 0.04815 0.05454 0.05484 0.07372 0.07578 0.09108 0.09641 0.12878 0.12987 0.15295 0.15891 0.15996 0.16000 0.16000 0.16001 0.16018 0.16035 0.16052 0.16226 0.18506 0.21447 0.22001 0.22020 0.22034 0.22460 0.23027 0.25068 0.28577 0.30661 0.31904 0.32898 0.33882 0.33990 0.34024 0.34079 0.34295 0.34310 0.34435 0.34982 0.35151 0.35178 0.35380 0.35426 0.35861 0.35953 0.36489 0.39375 0.40726 0.46724 0.48033 0.51819 0.57131 0.57605 0.63739 RFO step: Lambda=-9.10577463D-08. 1 2 3 0.00258719 0.00000255 0.00000000 0.00000149 0.00000018 0.00000018 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 2.67905 2.67532 2.82981 2.96077 2.09245 2.08970 2.61896 2.85240 2.09053 2.09967 2.74273 2.05732 2.61850 2.82387 2.05682 2.58188 2.08222 2.09000 2.09016 2.08342 2.76646 2.07995 2.57979 2.08044 2.06934 2.07348 1.87474 1.99625 1.90838 1.89472 1.90033 1.89179 1.86816 2.03831 1.89827 2.34611 1.98235 1.90710 1.86616 1.92240 1.91187 1.86991 1.87631 2.19603 2.21084 1.90011 2.03355 2.34952 1.87534 2.21288 2.19496 2.18372 2.02766 2.07176 1.94394 1.94829 1.91671 1.87609 1.88842 1.88833 2.16133 2.08115 2.04069 2.17726 2.02841 2.07752 2.12478 2.11958 2.03882 -3.10983 0.00293 -0.00290 3.13735 1.47175 -1.63162 -0.66424 2.51557 -2.69668 0.48314 -1.12156 1.03239 3.05063 1.01881 -3.11042 -1.09219 3.04525 -1.08398 0.93426 -0.00186 3.13630 3.10370 -0.04132 2.17356 -0.95723 0.02798 -3.10280 -2.02450 1.12790 0.00006 3.13941 -3.13806 0.00129 0.00176 -3.13762 -3.13814 0.00566 -1.04873 1.04852 -3.14036 2.09108 -2.09486 -0.00055 3.14128 -0.00618 -0.01137 3.12436 -3.13849 0.00452 0.00884 -3.13133 -3.14024 0.00036 -0.00010 3.14050 -0.00003 0.00012 -0.00003 0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00007 0.00000 -0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00000 0.00008 0.00001 -0.00008 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00028 -0.00009 -0.00005 -0.00015 0.00005 -0.00001 0.00019 0.00007 0.00003 0.00004 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00000 0.00014 -0.00002 -0.00021 0.00000 0.00012 -0.00004 0.00027 0.00008 -0.00034 0.00013 0.00008 0.00004 -0.00012 -0.00007 -0.00008 -0.00011 0.00011 0.00001 0.00004 0.00017 -0.00021 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00008 0.00009 -0.00022 -0.00005 0.00005 0.00005 0.00005 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00004 -0.00005 0.00001 -0.00033 0.00012 -0.00003 -0.00003 -0.00048 -0.00110 -0.00056 -0.00118 -0.00039 -0.00101 -0.00014 -0.00013 -0.00016 -0.00007 -0.00006 -0.00009 -0.00005 -0.00004 -0.00007 -0.00017 0.00014 0.00042 0.00073 0.00102 0.00089 0.00091 0.00077 0.00111 0.00098 0.00016 0.00007 -0.00016 -0.00025 -0.00008 0.00001 -0.00007 0.00002 -0.00019 -0.00013 -0.00016 -0.00020 -0.00014 -0.00017 -0.00024 -0.00016 -0.00010 -0.00002 0.00002 -0.00002 -0.00006 -0.00010 -0.00001 -0.00005 0.00003 0.00000 0.00013 0.00023 -0.00005 0.00003 0.00002 -0.00001 -0.00006 -0.00009 0.00001 -0.00001 -0.00008 0.00000 -0.00003 -0.00003 0.00000 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 0.00000 -0.00004 0.00000 -0.00002 0.00001 -0.00005 0.00015 0.00020 -0.00006 -0.00019 -0.00005 -0.00006 0.00013 -0.00002 -0.00010 -0.00004 0.00005 -0.00008 0.00004 0.00005 -0.00002 0.00006 -0.00015 0.00010 -0.00007 0.00001 0.00006 0.00007 0.00000 -0.00007 0.00000 0.00005 -0.00006 0.00004 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00001 -0.00004 0.00005 0.00003 -0.00001 -0.00001 0.00026 0.00050 -0.00047 -0.00031 -0.00116 -0.00149 -0.00117 -0.00150 -0.00118 -0.00150 -0.00001 0.00005 0.00001 0.00021 0.00027 0.00023 0.00001 0.00007 0.00003 -0.00034 -0.00015 -0.00003 0.00016 0.00144 0.00138 0.00137 0.00131 0.00135 0.00128 0.00005 0.00003 -0.00015 -0.00016 0.00026 0.00027 0.00007 0.00008 -0.00036 -0.00034 -0.00036 -0.00015 -0.00013 -0.00015 -0.00011 -0.00015 -0.00005 -0.00009 0.00013 0.00013 0.00017 0.00017 -0.00004 0.00001 -0.00004 0.00001 -0.00015 0.00014 -0.00011 -0.00012 0.00008 -0.00001 0.00013 -0.00002 0.00003 0.00003 -0.00016 0.00000 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00003 -0.00003 0.00002 -0.00003 0.00002 -0.00001 0.00002 -0.00005 0.00029 0.00018 -0.00027 -0.00019 0.00007 -0.00010 0.00040 0.00006 -0.00044 0.00009 0.00014 -0.00004 -0.00008 -0.00002 -0.00010 -0.00005 -0.00005 0.00010 -0.00003 0.00018 -0.00015 0.00007 -0.00001 -0.00006 0.00002 0.00005 -0.00007 0.00012 0.00006 -0.00023 -0.00004 0.00004 0.00005 -0.00001 0.00000 0.00001 0.00000 -0.00004 0.00005 0.00007 -0.00007 0.00000 -0.00008 0.00062 -0.00049 -0.00035 -0.00164 -0.00259 -0.00173 -0.00268 -0.00156 -0.00251 -0.00015 -0.00008 -0.00015 0.00014 0.00021 0.00014 -0.00004 0.00002 -0.00005 -0.00051 0.00000 0.00039 0.00090 0.00247 0.00227 0.00228 0.00208 0.00246 0.00226 0.00020 0.00010 -0.00031 -0.00041 0.00018 0.00028 0.00000 0.00010 -0.00054 -0.00047 -0.00052 -0.00035 -0.00027 -0.00032 -0.00035 -0.00031 -0.00014 -0.00010 0.00015 0.00011 0.00011 0.00007 -0.00005 -0.00004 0.00000 0.00000 2.67890 2.67546 2.82970 2.96065 2.09253 2.08969 2.61909 2.85238 2.09056 2.09971 2.74257 2.05732 2.61848 2.82385 2.05684 2.58186 2.08225 2.09001 2.09015 2.08345 2.76643 2.07998 2.57976 2.08046 2.06933 2.07350 1.87469 1.99653 1.90856 1.89445 1.90013 1.89186 1.86806 2.03871 1.89833 2.34568 1.98244 1.90724 1.86612 1.92232 1.91185 1.86981 1.87626 2.19599 2.21094 1.90009 2.03373 2.34937 1.87541 2.21287 2.19490 2.18374 2.02771 2.07169 1.94407 1.94835 1.91648 1.87605 1.88846 1.88838 2.16132 2.08114 2.04071 2.17725 2.02836 2.07757 2.12485 2.11951 2.03882 -3.10991 0.00356 -0.00339 3.13701 1.47011 -1.63421 -0.66597 2.51290 -2.69824 0.48063 -1.12171 1.03231 3.05048 1.01895 -3.11022 -1.09205 3.04521 -1.08396 0.93421 -0.00237 3.13630 3.10409 -0.04043 2.17602 -0.95496 0.03026 -3.10072 -2.02204 1.13016 0.00026 3.13951 -3.13837 0.00088 0.00195 -3.13734 -3.13815 0.00576 -1.04927 1.04805 -3.14088 2.09074 -2.09513 -0.00087 3.14093 -0.00649 -0.01151 3.12426 -3.13834 0.00463 0.00895 -3.13126 -3.14028 0.00032 -0.00011 3.14050 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000020 0.009796 0.002588 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.565875e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 1 2 2 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 9 10 10 11 11 12 12 3 6 3 4 13 14 5 8 15 16 7 17 7 9 18 10 19 20 21 22 11 23 12 24 25 26 1.4177 1.4157 1.4975 1.5668 1.1073 1.1058 1.3859 1.5094 1.1063 1.1111 1.4514 1.0887 1.3857 1.4943 1.0884 1.3663 1.1019 1.106 1.1061 1.1025 1.4639 1.1007 1.3652 1.1009 1.095 1.0972 -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 = -0.0001|-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 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 3 3 3 3 4 4 13 1 1 2 2 2 2 8 8 15 3 3 7 1 1 7 5 5 6 4 4 10 6 6 6 20 20 21 8 8 11 10 10 12 11 11 25 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 6 4 13 14 13 14 14 2 5 5 8 15 16 15 16 16 7 17 17 7 9 9 6 18 18 10 19 19 20 21 22 21 22 22 11 23 23 12 24 24 25 26 26 107.4146 114.3764 109.3423 108.5595 108.8808 108.3915 107.0377 116.7864 108.763 134.4225 113.5801 109.2687 106.9233 110.1453 109.5423 107.1382 107.5046 125.8234 126.6716 108.8684 116.5139 134.6176 107.4491 126.7888 125.762 125.1177 116.1765 118.7031 111.3798 111.6288 109.8197 107.4921 108.1984 108.1934 123.835 119.241 116.9231 124.7476 116.2192 119.0332 121.7411 121.4431 116.8158 -DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 6 6 3 3 4 4 13 13 14 14 3 3 3 13 13 13 14 14 14 1 1 2 2 2 2 15 15 16 16 3 3 17 17 1 1 9 9 1 1 1 7 7 7 4 4 19 19 8 8 23 23 10 10 24 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 10 10 10 10 11 11 11 3 3 6 6 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 8 8 8 8 8 8 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 2 5 7 9 1 5 1 5 1 5 8 15 16 8 15 16 8 15 16 7 17 7 17 10 19 10 19 10 19 6 18 6 18 5 18 5 18 20 21 22 20 21 22 11 23 11 23 12 24 12 24 25 26 25 -178.1803 0.168 -0.166 179.7571 84.3252 -93.4849 -38.0581 144.1318 -154.5083 27.6816 -64.2608 59.1517 174.7882 58.3734 -178.2141 -62.5776 174.48 -62.1075 53.529 -0.1063 179.6969 177.8291 -2.3677 124.5356 -54.8454 1.6034 -177.7775 -115.9954 64.6237 0.0034 179.875 -179.7976 0.074 0.101 -179.7723 -179.8024 0.3244 -60.0876 60.0756 -179.9291 119.8101 -120.0266 -0.0314 179.982 -0.354 -0.6514 179.0126 -179.8222 0.2591 0.5066 -179.4121 -179.9223 0.0206 -0.0058 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 148.1171 AuxInfo=1/0/N:12,9,11,10,8,4,2,7,5,6,3,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:26OCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s5s6;s4;s6;s8;s10;s11;s2;s2;s4;s4;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.402755 0.000000 1.341159 1.510516 0.000000 3.253096 1.533489 2.534965 0.000000 2.247419 2.611160 1.347847 3.468596 0.000000 1.358970 3.551682 2.142991 4.360527 2.230616 0.000000 2.247715 3.688942 2.190581 4.507473 1.415252 1.375533 0.000000 3.199598 2.529699 3.081166 1.503560 4.126078 4.285922 4.783579 0.000000 2.402826 4.797000 3.519373 5.516656 3.688617 1.469584 2.611150 5.123497 0.000000 3.794581 3.617168 3.786414 2.507902 4.557368 4.571371 5.009165 1.341287 5.265849 0.000000 4.518132 4.829269 4.862195 3.851429 5.651516 5.160766 5.824814 2.449709 5.482448 1.443920 0.000000 5.501827 5.975293 5.847011 4.956500 6.434250 5.904552 6.469286 3.674267 6.101749 2.448612 1.337665 0.000000 2.523887 1.097330 2.141174 2.173102 3.393550 3.818453 4.255256 2.775589 4.851707 4.022834 5.037341 6.288067 0.000000 3.256066 1.096992 2.131735 2.156219 2.814807 4.239898 4.092031 3.460711 5.576823 4.512638 5.809540 6.916551 1.759467 0.000000 3.697797 2.165127 2.780455 1.097294 3.306964 4.559115 4.416632 2.152928 5.808212 2.635910 4.078971 4.966636 3.076569 2.493657 0.000000 4.191185 2.151295 3.463994 1.096762 4.406265 5.374636 5.527328 2.117626 6.509190 3.167103 4.421414 5.549395 2.499938 2.437176 1.760816 0.000000 3.286878 3.027737 2.181803 3.761040 1.080275 3.282101 2.243408 4.682288 4.719171 5.089870 6.305812 7.033433 3.945282 2.870579 3.360589 4.575675 0.000000 3.287914 4.719261 3.242781 5.489727 2.242844 2.196653 1.080564 5.764862 3.029628 5.852599 6.603805 7.095846 5.318594 5.026136 5.275600 6.513687 2.730475 0.000000 3.299419 2.847246 3.478806 2.214720 4.696655 4.499500 5.239978 1.087875 5.138036 2.106597 2.686247 4.019769 2.654297 3.829632 3.107222 2.559441 5.370352 6.266304 0.000000 2.701444 5.022684 3.897593 5.469791 4.242256 2.118163 3.302836 4.792113 1.094469 4.750730 4.716326 5.248211 5.054203 5.934805 5.786870 6.454621 5.281203 3.771181 4.758742 0.000000 2.707208 5.028286 3.900873 5.916542 4.241459 2.118285 3.299301 5.548698 1.094357 5.883988 6.073918 6.812457 4.859508 5.777316 6.362759 6.818505 5.279688 3.764730 5.372937 1.774597 0.000000 3.331133 5.660439 4.268205 6.379543 4.119924 2.125955 2.806269 6.042593 1.094434 6.056731 6.246479 6.700069 5.816271 6.354880 6.540252 7.409673 5.046227 2.812893 6.150095 1.771371 1.771431 0.000000 4.193878 3.894552 3.943149 2.726031 4.423394 4.783699 4.937215 2.102176 5.609527 1.087124 2.169665 2.681742 4.541905 4.631482 2.391138 3.424670 4.776007 5.665228 3.069699 5.174850 6.357996 6.267265 0.000000 4.588985 5.013242 5.127433 4.193144 6.082388 5.334346 6.201749 2.690947 5.485917 2.176152 1.086701 2.090253 4.982814 6.048352 4.664242 4.665569 6.835841 7.040576 2.468243 4.668682 5.905351 6.338715 3.117812 0.000000 6.227401 6.882207 6.724387 5.920284 7.344034 6.575833 7.256290 4.552639 6.558695 3.429831 2.104432 1.084976 7.091914 7.864906 6.010734 6.477456 8.004902 7.849741 4.712111 5.600454 7.213100 7.123775 3.762026 2.407114 0.000000 5.825089 6.194813 5.995943 5.117881 6.386141 6.107603 6.454235 4.057554 6.429281 2.721586 2.122900 1.084899 6.676920 7.043818 4.890491 5.745806 6.857281 6.979735 4.634692 5.658359 7.254244 6.916789 2.499373 3.072547 1.857024 0.000000 1.1884117 0.5921562 0.4521485 -9.89469 -9.89356 -9.88986 -9.88893 -9.88603 -9.88469 -9.88155 -1.04749 -0.74705 -0.73215 -0.72430 -0.69660 -0.65690 -0.61319 -0.56443 -0.54668 -0.50847 -0.49517 -0.48911 -0.44596 -0.42244 -0.41852 -0.40227 -0.39000 -0.37527 -0.36705 -0.35607 -0.34951 -0.33853 -0.33680 -0.33148 -0.31523 -0.31026 -0.29884 -0.28938 -0.27807 -0.24288 -0.19265 -0.17913 -0.04592 -0.00595 0.04010 0.04517 0.08979 0.10571 0.11217 0.11399 0.11892 0.13735 0.14017 0.14379 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81845 -9.93942 -9.93683 -9.89964 -9.89521 -9.89469 -9.89356 -9.88986 -9.88893 -9.88603 -9.88469 -9.88155 -1.04749 -0.74705 -0.73215 -0.72430 -0.69660 -0.65690 -0.61319 -0.56443 -0.54668 -0.50847 -0.49517 -0.48911 -0.44596 -0.42244 -0.41852 -0.40227 -0.39000 -0.37527 -0.36705 -0.35607 -0.34951 -0.33853 -0.33680 -0.33148 -0.31523 -0.31026 -0.29884 -0.28938 -0.27807 -0.24288 -0.19265 -0.17913 -0.04592 -0.00595 0.04010 0.04517 0.08979 0.10571 0.11217 0.11399 0.11892 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1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13228 0.85931 0.95694 0.86564 1.20397 1.05136 1.22196 0.38960 0.15477 0.36323 1.17422 0.81419 0.72378 0.66240 0.87157 0.89643 0.92617 0.10265 0.17686 0.20507 1.17431 0.81400 0.76914 0.28757 0.90353 0.80859 0.86725 0.10468 -0.12907 0.02410 1.17425 0.81418 0.72840 0.63634 0.86221 0.90471 0.92008 0.08351 0.15487 0.19411 1.17424 0.81419 0.74507 0.48992 0.85785 0.91434 0.91300 0.19871 0.13341 0.18211 1.17433 0.81406 0.77133 0.27460 0.83243 0.84951 0.88579 0.12211 -0.08820 0.04564 1.17428 0.81421 0.74716 0.48627 0.86710 0.89922 0.89850 0.25617 0.09945 0.16888 1.17443 0.81403 0.75897 0.47621 0.81022 0.85095 0.93093 0.15881 0.07955 0.10394 1.17412 0.81433 0.72532 0.70145 0.94253 0.89447 0.93186 0.22824 0.17122 0.21868 1.17440 0.81404 0.76382 0.46474 0.82870 0.86536 0.93357 0.16099 0.11444 0.10612 1.17444 0.81411 0.76933 0.41391 0.81424 0.85985 0.94055 0.14584 0.08728 0.06821 1.17440 0.81426 0.75471 0.57868 0.82325 0.87256 0.93581 0.24327 0.21986 0.19120 0.51469 0.26142 0.51610 0.25870 0.51703 0.26256 0.51590 0.26876 0.51543 0.22219 0.51613 0.22513 0.52076 0.25088 0.51092 0.24622 0.51181 0.25144 0.51146 0.25138 0.52057 0.24458 0.52138 0.25293 0.51813 0.26780 0.51824 0.26048 -0.6131 0.3334 -0.0910 0.7038 -75.3821 -65.8542 -68.1391 0.6611 2.1761 -1.0538 -5.5903 3.9376 1.6527 0.6611 2.1761 -1.0538 -25.3029 7.0029 -1.8838 -10.4676 -18.1876 -4.2356 -0.5481 3.0524 2.1822 0.6975 -2361.1858 -1032.5130 -292.5887 -23.3676 32.5183 7.6576 1.3462 8.5350 4.0203 -503.9027 -375.9098 -220.4848 -1.1466 11.2295 -2.6651 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 0 148.1171 AuxInfo=1/0/N:12,9,11,10,8,4,2,7,5,6,3,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:26OCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s5s6;s4;s6;s8;s10;s11;s2;s2;s4;s4;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.483091 0.000000 1.417691 1.497469 0.000000 3.320591 1.566773 2.575632 0.000000 2.279145 2.658636 1.385893 3.589722 0.000000 1.415718 3.681430 2.283739 4.490256 2.287501 0.000000 2.278836 3.776061 2.288505 4.635294 1.451388 1.385652 0.000000 3.253478 2.573952 3.148306 1.509424 4.259602 4.408946 4.919462 0.000000 2.475095 4.947822 3.677083 5.643030 3.772725 1.494327 2.657392 5.233229 0.000000 3.850747 3.697211 3.904744 2.552986 4.750025 4.695614 5.185317 1.366270 5.349546 0.000000 4.576124 4.923455 4.999020 3.912365 5.855227 5.285088 6.012953 2.497443 5.555622 1.463949 0.000000 5.586991 6.111352 6.033569 5.059892 6.695725 6.049471 6.704991 3.756191 6.173039 2.506992 1.365167 0.000000 2.622323 1.107276 2.137017 2.191720 3.432248 3.965086 4.344202 2.808336 5.031604 4.086796 5.113712 6.402208 0.000000 3.359696 1.105822 2.125885 2.184240 2.861898 4.388690 4.190581 3.500360 5.753989 4.591556 5.904415 7.056327 1.779447 0.000000 3.751466 2.196026 2.827036 1.106259 3.447534 4.672031 4.547562 2.156929 5.910163 2.677714 4.140329 5.075234 3.101635 2.523514 0.000000 4.271231 2.168596 3.488478 1.111100 4.510370 5.514106 5.651112 2.152884 6.654279 3.237948 4.508914 5.677138 2.501527 2.432809 1.784030 0.000000 3.331199 3.077168 2.207286 3.916482 1.088687 3.339779 2.275771 4.850872 4.803681 5.334407 6.561369 7.358757 3.977102 2.904305 3.557982 4.707145 0.000000 3.330070 4.806776 3.340900 5.625349 2.276683 2.206244 1.088424 5.916739 3.076624 6.053470 6.825125 7.373203 5.409728 5.119596 5.416297 6.643612 2.753404 0.000000 3.326812 2.877645 3.514523 2.227071 4.788209 4.595504 5.338631 1.101864 5.229462 2.127637 2.722086 4.084634 2.669361 3.863011 3.123569 2.605805 5.492357 6.381627 0.000000 2.786159 5.181772 4.062801 5.591667 4.337102 2.158978 3.359263 4.906239 1.105982 4.814788 4.774318 5.281029 5.255761 6.110080 5.867838 6.604847 5.379134 3.827481 4.876038 0.000000 2.789922 5.202800 4.069411 6.051791 4.343175 2.162134 3.363337 5.641531 1.106063 5.939391 6.092925 6.822945 5.060579 5.996111 6.481305 6.973372 5.384461 3.829223 5.436261 1.783802 0.000000 3.399878 5.802321 4.419898 6.510418 4.193789 2.136755 2.841840 6.168821 1.102500 6.170705 6.362786 6.822188 5.985530 6.518785 6.648488 7.555666 5.115143 2.849195 6.257945 1.788945 1.788954 0.000000 4.260593 3.989568 4.081066 2.785777 4.648280 4.912029 5.133963 2.132446 5.689209 1.100665 2.194038 2.744026 4.622559 4.726648 2.447328 3.506427 5.066475 5.887964 3.103652 5.214027 6.423185 6.375395 0.000000 4.620168 5.071763 5.224769 4.224017 6.239657 5.437596 6.354366 2.715087 5.553448 2.186159 1.100922 2.129440 5.021035 6.108096 4.701518 4.722562 7.036849 7.227438 2.473602 4.748935 5.903636 6.452061 3.142157 0.000000 6.319778 7.027459 6.919748 6.033762 7.608217 6.724803 7.496445 4.649325 6.632426 3.501259 2.153070 1.095047 7.215750 8.013709 6.128934 6.616069 8.330750 8.134643 4.792489 5.642955 7.212004 7.253079 3.834862 2.475744 0.000000 5.923227 6.347018 6.202317 5.235250 6.677206 6.261393 6.712288 4.145279 6.501734 2.784746 2.151833 1.097237 6.807814 7.201431 5.013860 5.886179 7.222131 7.282102 4.708678 5.673198 7.279263 7.037371 2.566660 3.116894 1.867386 0.000000 1.1412114 0.5669709 0.4268470 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= 144 144 144 145 145 MxSgAt= 26 MxSgA2= 26. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 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= 5050 NPrTT= 25494 LenC2= 4753 LenP2D= 16144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.18D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 144 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.779630306169 -501.869557954271 -0.089927648101 -502.008589667402 -0.139031713131 -501.800727262310 0.207862405092 -502.016305058065 -0.215577795756 -502.039482948121 -0.023177890056 -502.039830317189 -0.000347369068 -502.039842328584 -0.000012011395 -502.039895610832 -0.000053282248 -502.039895254184 0.000000356648 -502.039895986638 -0.000000732454 -502.039896012123 -0.000000025485 -502.039896045410 -0.000000033288 -502.039896048455 -0.000000003044 -502.039896048507 -0.000000000053 -502.039896048534 -0.000000000026 -502.039896048522 0.000000000012 -502.039896049 17 5.004243788651e+02 -2.484571421862e+03 8.238447421777e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.41209310e-01 1.31162930e-01 -3.57975068e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 8 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010128004 -0.014203265 0.025991166 -0.012222433 -0.003325922 -0.006346305 0.035031581 0.085437791 0.015791466 0.007992300 -0.000914647 0.003081402 -0.011855050 0.009259147 -0.025328310 -0.020842761 -0.043863278 -0.010177854 -0.010661252 -0.020456249 -0.006886657 -0.011020359 0.016955685 0.001116384 -0.001816456 -0.008708832 0.001872306 0.005453253 -0.007518728 -0.003551986 -0.005989012 0.008219514 0.006551345 0.013835360 -0.017424436 -0.008367904 0.000569841 -0.000899287 0.005981705 -0.002787159 0.005020044 -0.001738672 0.000455374 -0.001128696 -0.005438983 0.001915586 0.009359254 0.002632661 -0.000351813 0.004087747 -0.002045034 -0.002637350 -0.003669719 -0.002064057 -0.000328998 -0.001677356 0.008513265 0.006285175 -0.004623527 0.002658878 -0.002172837 -0.001963755 0.008078074 -0.002694515 -0.002533312 -0.002951955 -0.000534373 0.000341986 -0.008465050 -0.000922691 0.000621239 0.009174531 0.004908589 -0.006453745 -0.000277721 0.000261997 0.000062346 -0.007802694 0.085437791 0.014329067 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -502.056617111306 -502.056663415584 -0.000046304278 -502.056663007061 0.000000408523 -502.056663649560 -0.000000642499 -502.056663674614 -0.000000025054 -502.056663680142 -0.000000005528 -502.056663680491 -0.000000000349 -502.056663680553 -0.000000000062 -502.056663680559 -0.000000000006 -502.056663681 9 4.994350297746e+02 -2.455282813598e+03 8.098773807832e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531841. IVT= 86090 IEndB= 86090 NGot= 939524096 MDV= 878646156 LenX= 878646156 LenY= 878623811 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= 11026 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 O O O O O O O O O O O O O O O O O O O O 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 -18.808771 -9.947707 -9.945046 -9.909993 -9.903086 -9.902513 -9.900281 -9.897679 -9.897234 -9.894129 -9.893532 -9.888296 -0.996295 -0.740255 -0.716906 -0.715202 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1.17425 0.81422 0.72268 0.67528 0.86215 0.89176 0.92566 0.10750 0.17089 0.19928 1.17446 0.81404 0.77026 0.32825 0.89169 0.77924 0.84526 0.09646 -0.11755 0.03808 1.17430 0.81420 0.72659 0.65509 0.84744 0.89894 0.91585 0.08722 0.15023 0.19220 1.17433 0.81422 0.74694 0.51535 0.84911 0.89881 0.88943 0.19988 0.13177 0.19178 1.17447 0.81409 0.77248 0.31275 0.81266 0.83286 0.86654 0.11730 -0.09601 0.05325 1.17434 0.81425 0.74788 0.49986 0.86568 0.88474 0.88591 0.25155 0.09066 0.17274 1.17447 0.81408 0.75901 0.48627 0.80279 0.84507 0.92210 0.15956 0.07526 0.09681 1.17417 0.81436 0.72383 0.71824 0.93889 0.87735 0.92746 0.23048 0.16747 0.21605 1.17445 0.81409 0.76234 0.48762 0.82070 0.85467 0.92395 0.16356 0.11789 0.10555 1.17449 0.81416 0.76809 0.43824 0.80558 0.84944 0.92981 0.14807 0.08647 0.06204 1.17444 0.81430 0.75381 0.59425 0.81567 0.86400 0.92641 0.24523 0.21801 0.18827 0.50953 0.26833 0.51096 0.26464 0.51281 0.26993 0.50972 0.27994 0.51277 0.23475 0.51262 0.23574 0.51465 0.27033 0.50581 0.25034 0.50656 0.25594 0.50789 0.25903 0.51456 0.26015 0.51519 0.27120 0.51312 0.27453 0.51280 0.27326 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.268011 -0.543682 0.379808 -0.462068 -0.411639 0.339614 -0.387587 -0.135423 -0.788309 -0.224815 -0.076385 -0.594409 0.222142 0.224406 0.217267 0.210344 0.252480 0.251640 0.215023 0.243843 0.237500 0.233079 0.225285 0.213613 0.212351 0.213933 0.00000 -2.55576707e-01 1.38449697e-01 -7.24049468e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6496 0.3519 -0.1840 0.7614 -75.5407 -64.3067 -68.7233 0.7863 2.4024 -1.0406 -6.0171 5.2169 0.8002 0.7863 2.4024 -1.0406 -26.0844 6.0300 -0.9632 -11.8399 -21.3498 -7.5568 0.5183 2.2368 2.8142 1.6629 -2495.2003 -1082.4447 -281.3104 -21.4233 29.8739 14.5915 2.8798 -2.9844 6.9351 -527.2868 -393.5790 -228.0001 -0.3916 6.7607 -0.7511 0 -502.0566637 7.156E-9 3.582E-5 -4.4735677,3.8786055,0.5949622,0.5845595,1.7860893,-0.7736689 C01 [X(C11H14O1)] -0.2555767 0.1384497 -0.0724049 @ 0.000013966 0.000124310 0.000045558 -0.000045542 -0.000023043 -0.000069408 0.000084779 -0.000044250 0.000075118 0.000030817 0.000003745 0.000027754 -0.000082216 -0.000048361 -0.000015325 -0.000080526 -0.000116458 -0.000094270 0.000078034 0.000079206 0.000035648 -0.000016245 0.000013791 -0.000024866 0.000010549 0.000009729 0.000005195 0.000013119 -0.000004999 0.000016361 0.000012469 -0.000014886 -0.000027330 -0.000008494 0.000012120 0.000029811 0.000019648 0.000012788 0.000012903 -0.000003287 -0.000005552 0.000010864 0.000002786 -0.000002947 -0.000000512 -0.000004075 0.000001683 -0.000009294 0.000013112 0.000010402 0.000007145 -0.000006560 -0.000001553 0.000006391 -0.000002988 -0.000017821 0.000003428 -0.000008460 -0.000002103 0.000000718 0.000006162 -0.000002875 -0.000006802 -0.000009034 0.000006556 -0.000013961 -0.000004272 0.000001282 0.000000980 -0.000006293 0.000002792 -0.000001516 -0.000003045 0.000002880 -0.000011108 -0.000004404 0.000003566 -0.000003484 148.1171 AuxInfo=1/0/N:12,9,11,10,8,4,2,7,5,6,3,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:26OCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s5s6;s4;s6;s8;s10;s11;s2;s2;s4;s4;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000107630 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C11H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 148.1171 0 1 AuxInfo=1/0/N:12,9,11,10,8,4,2,7,5,6,3,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:26OCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s5s6;s4;s6;s8;s10;s11;s2;s2;s4;s4;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8353.inp" -scrdir="/scratch/" chk=000107630-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 000107630 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 16 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000157 0.000039 0.020657 0.005227 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.728332e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 643.9137028266 148 344 148 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 148.1171 AuxInfo=1/0/N:12,9,11,10,8,4,2,7,5,6,3,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:26OCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s5s6;s4;s6;s8;s10;s11;s2;s2;s4;s4;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.483091 0.000000 1.417692 1.497469 0.000000 3.320592 1.566774 2.575632 0.000000 2.279146 2.658636 1.385893 3.589722 0.000000 1.415718 3.681430 2.283739 4.490256 2.287501 0.000000 2.278836 3.776061 2.288504 4.635294 1.451388 1.385652 0.000000 3.253479 2.573952 3.148307 1.509425 4.259602 4.408946 4.919462 0.000000 2.475094 4.947823 3.677083 5.643030 3.772725 1.494327 2.657393 5.233229 0.000000 3.850747 3.697211 3.904745 2.552986 4.750025 4.695614 5.185318 1.366269 5.349546 0.000000 4.576123 4.923454 4.999020 3.912365 5.855228 5.285088 6.012953 2.497442 5.555623 1.463949 0.000000 5.586991 6.111352 6.033569 5.059892 6.695725 6.049471 6.704991 3.756190 6.173038 2.506992 1.365167 0.000000 2.622323 1.107276 2.137017 2.191720 3.432248 3.965086 4.344202 2.808336 5.031605 4.086796 5.113712 6.402208 0.000000 3.359697 1.105822 2.125886 2.184240 2.861898 4.388691 4.190581 3.500360 5.753990 4.591556 5.904415 7.056327 1.779447 0.000000 3.751465 2.196026 2.827036 1.106258 3.447534 4.672031 4.547562 2.156929 5.910162 2.677714 4.140329 5.075234 3.101634 2.523514 0.000000 4.271231 2.168595 3.488478 1.111099 4.510370 5.514106 5.651112 2.152884 6.654279 3.237948 4.508913 5.677138 2.501527 2.432809 1.784030 0.000000 3.331200 3.077169 2.207286 3.916483 1.088687 3.339779 2.275771 4.850872 4.803681 5.334407 6.561370 7.358758 3.977103 2.904306 3.557982 4.707145 0.000000 3.330070 4.806776 3.340899 5.625350 2.276683 2.206244 1.088424 5.916739 3.076624 6.053470 6.825125 7.373203 5.409728 5.119596 5.416296 6.643612 2.753404 0.000000 3.326812 2.877645 3.514523 2.227071 4.788209 4.595505 5.338631 1.101864 5.229462 2.127637 2.722086 4.084633 2.669361 3.863012 3.123569 2.605804 5.492357 6.381627 0.000000 2.786159 5.181772 4.062801 5.591668 4.337103 2.158978 3.359264 4.906239 1.105982 4.814788 4.774318 5.281029 5.255761 6.110081 5.867838 6.604847 5.379135 3.827481 4.876038 0.000000 2.789921 5.202800 4.069411 6.051791 4.343175 2.162134 3.363337 5.641531 1.106062 5.939391 6.092925 6.822944 5.060579 5.996111 6.481305 6.973372 5.384461 3.829223 5.436261 1.783802 0.000000 3.399879 5.802322 4.419898 6.510419 4.193790 2.136755 2.841841 6.168821 1.102500 6.170706 6.362787 6.822188 5.985531 6.518786 6.648488 7.555667 5.115144 2.849195 6.257946 1.788946 1.788955 0.000000 4.260593 3.989567 4.081065 2.785776 4.648280 4.912029 5.133963 2.132446 5.689210 1.100664 2.194038 2.744026 4.622558 4.726648 2.447328 3.506427 5.066475 5.887964 3.103651 5.214027 6.423184 6.375395 0.000000 4.620167 5.071762 5.224768 4.224017 6.239657 5.437596 6.354366 2.715086 5.553448 2.186159 1.100922 2.129440 5.021034 6.108096 4.701517 4.722562 7.036850 7.227438 2.473601 4.748934 5.903636 6.452061 3.142157 0.000000 6.319777 7.027459 6.919747 6.033762 7.608218 6.724803 7.496446 4.649325 6.632426 3.501258 2.153071 1.095047 7.215750 8.013710 6.128934 6.616069 8.330750 8.134644 4.792489 5.642955 7.212004 7.253079 3.834862 2.475745 0.000000 5.923228 6.347018 6.202318 5.235251 6.677206 6.261393 6.712289 4.145278 6.501735 2.784746 2.151834 1.097237 6.807814 7.201432 5.013861 5.886179 7.222132 7.282102 4.708678 5.673199 7.279263 7.037372 2.566661 3.116894 1.867386 0.000000 C11H14O 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 0 148.1171 AuxInfo=1/0/N:12,9,11,10,8,4,2,7,5,6,3,1/CRV:1.3,3.3,4.3,5.3,8.3,9.3,10.3,11.3/rA:26OCC3CC3C3C3C3CC3C3C3HHHHHHHHHHHHHH/rB:;s1s2;s2;s3;s1;s5s6;s4;s6;s8;s10;s11;s2;s2;s4;s4;s5;s7;s8;s9;s9;s9;s10;s11;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1412113 0.5669708 0.4268470 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= 5050 NPrTT= 25494 LenC2= 4753 LenP2D= 16144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 2.18D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -501.823172303058 -501.900990085615 -0.077817782556 -502.022614072808 -0.121623987194 -501.764654500970 0.257959571839 -502.026124354758 -0.261469853789 -502.056380292674 -0.030255937916 -502.056620466199 -0.000240173525 -502.056646010736 -0.000025544537 -502.056648291308 -0.000002280572 -502.056664453667 -0.000016162359 -502.056664566263 -0.000000112596 -502.056664605566 -0.000000039303 -502.056664698280 -0.000000092713 -502.056664704596 -0.000000006316 -502.056664705053 -0.000000000457 -502.056664705102 -0.000000000049 -502.056664705114 -0.000000000012 -502.056664705 17 4.994350353988e+02 -2.455282740399e+03 8.098773374686e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532089. IVT= 86338 IEndB= 86338 NGot= 939524096 MDV= 878645908 LenX= 878645908 LenY= 878623563 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523684 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62453412. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 5.65D-15 1.23D-09 XBig12= 2.42D+02 9.87D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 5.65D-15 1.23D-09 XBig12= 7.01D+01 2.54D+00. 78 vectors produced by pass 2 Test12= 5.65D-15 1.23D-09 XBig12= 1.92D-01 4.93D-02. 78 vectors produced by pass 3 Test12= 5.65D-15 1.23D-09 XBig12= 5.05D-05 1.04D-03. 40 vectors produced by pass 4 Test12= 5.65D-15 1.23D-09 XBig12= 4.65D-09 6.38D-06. 3 vectors produced by pass 5 Test12= 5.65D-15 1.23D-09 XBig12= 5.72D-13 6.92D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 355 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 126.938 22.434 144.143 -0.628 5.726 101.994 200.420 61.978 272.133 2.172 31.105 205.228 (Enter /mnt/data/applications/G09/g09/l716.exe) PT966S Tue Aug 1 07:33:18 2017 -18.80877 -9.94771 -9.94504 -9.90999 -9.90308 -9.90251 -9.90028 -9.89768 -9.89723 -9.89413 -9.89353 -9.88830 -0.99630 -0.74025 -0.71691 -0.71520 -0.68850 -0.65388 -0.61092 -0.56777 -0.52939 -0.50836 -0.49070 -0.48181 -0.44164 -0.41800 -0.40161 -0.39901 -0.38781 -0.37421 -0.36718 -0.35406 -0.34766 -0.33757 -0.33251 -0.32663 -0.31592 -0.30460 -0.29992 -0.29177 -0.27392 -0.23454 -0.19235 -0.18075 -0.05259 -0.01792 0.03470 0.03681 0.08430 0.09032 0.10790 0.11254 0.11460 0.13103 0.13478 0.14102 0.14143 0.14463 0.14605 0.15323 0.16548 0.17659 0.18049 0.18354 0.18892 0.19379 0.21429 0.22166 0.23825 0.24122 0.24758 0.25511 0.27392 0.28343 0.28910 0.29547 0.30638 0.31585 0.32823 0.33629 0.34353 0.35073 0.35782 0.36616 0.37094 0.38318 0.39478 0.39805 0.40480 0.40760 0.42597 0.44577 0.45202 0.45836 0.46864 0.48079 0.49310 0.49804 0.51075 0.52942 0.56840 0.58473 0.61455 0.63283 0.64794 0.66720 0.70030 0.72264 0.77609 0.79685 0.83382 0.85809 0.86574 0.87798 0.90719 0.91347 0.94756 0.97201 0.99171 1.00114 1.06459 1.08220 1.08779 1.10726 1.11507 1.18003 1.18540 1.22183 1.22822 1.28263 1.28918 1.35025 1.36746 1.37533 1.40873 1.73312 22.34315 22.38688 22.43862 22.50154 22.57649 22.61540 22.64910 22.66409 22.69054 22.74194 22.75027 41.52788 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O C C C C C C C C C C C H H H H H H H H H H H H H H -0.268014 -0.543661 0.379845 -0.462090 -0.411662 0.339588 -0.387591 -0.135401 -0.788312 -0.224841 -0.076369 -0.594421 0.222139 0.224407 0.217261 0.210344 0.252481 0.251657 0.215022 0.243844 0.237498 0.233079 0.225300 0.213606 0.212353 0.213938 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O C C C C C C C C C C C -0.268014 -0.097115 0.379845 -0.034485 -0.159180 0.339588 -0.135935 0.079621 -0.073891 0.000459 0.137237 -0.168130 0.00000 -2.56325301e-01 -1.39010770e-01 6.86682832e-02 1.26938095e+02 2.24342202e+01 1.44143463e+02 -6.28251426e-01 5.72599036e+00 1.01993674e+02 -5.0325 -0.0008 -0.0006 -0.0004 4.1186 11.9582 25.5492 30.7522 60.0267 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5196 30.5224 59.9855 105.2112 124.2387 137.6476 172.4952 214.6837 230.0024 260.3940 310.7377 378.2784 413.0683 443.4578 495.3958 585.4706 610.7823 641.3665 658.1901 683.0443 798.3221 825.4092 846.0342 852.1432 910.0436 912.7697 925.9842 932.2443 947.4455 957.5265 989.4476 999.3775 1017.1278 1025.8399 1048.1609 1073.5607 1134.9647 1169.6604 1203.9085 1206.4133 1215.2562 1237.7430 1267.0354 1280.6038 1299.5609 1316.8715 1336.9265 1347.1014 1403.7761 1430.2483 1451.2755 1456.3175 1456.7620 1473.2265 1572.7785 1610.0520 1615.7049 1668.1987 2955.8326 2979.6549 2992.2934 3034.3947 3055.1640 3056.4079 3077.6614 3080.9478 3092.4555 3098.3333 3100.4070 3202.3692 3212.1893 3231.5840 4.3547 3.7377 2.1662 2.4550 1.2521 2.4223 3.4760 2.5546 3.0398 2.1416 3.0379 2.4322 2.3106 3.5173 2.5645 3.9203 3.6691 1.5999 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