Gaussian 09 GINC-KIMIK2066 CBGUSER 000036868 EM64L-G09RevD.01 4-May-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 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,10,11,8,12,14,5,6,9,7,4,2,1,3/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:28OOOO1C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s1;s5s7;s2s7;s5;s9s10;s1s2;s6;s3s4;s13;s14;s6;s8;s10;s11;s12;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5700.inp" -scrdir="/scratch/" chk=000036868.chk nprocshared=4 mem=3GB #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 000036868 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R29 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 13 13 14 15 15 16 16 16 7 12 9 12 6 14 14 6 8 10 13 17 8 9 18 11 11 19 20 21 22 15 23 16 24 25 26 27 28 1.361 1.4423 1.3609 1.4421 1.4355 1.3616 1.2235 1.4922 1.3969 1.4061 1.5114 1.0994 1.3799 1.3761 1.0848 1.3797 1.397 1.0873 1.0841 1.096 1.0961 1.338 1.0877 1.4987 1.0845 1.0843 1.093 1.0929 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 9 6 6 6 8 3 3 3 5 5 13 1 1 8 5 5 7 2 2 7 5 5 11 9 9 10 1 1 1 2 2 21 6 6 15 3 3 4 13 13 24 14 14 14 26 26 27 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 12 14 8 10 10 5 13 17 13 17 17 8 9 9 7 18 18 7 11 11 11 19 19 10 20 20 2 21 22 21 22 22 15 23 23 4 16 16 24 25 25 26 27 28 27 28 28 101.0036 101.0185 115.2827 119.7661 119.6365 120.5973 110.2343 108.3942 106.6364 112.9427 109.5666 108.8584 125.9246 112.3234 121.7519 117.6487 122.3562 119.9869 112.3191 125.9314 121.7495 120.6 120.3737 119.0262 117.6525 121.5173 120.8302 113.3354 108.6695 108.6605 108.6754 108.679 108.7328 124.1019 117.564 118.3226 126.5766 109.3672 124.0563 120.4187 121.5644 118.0169 109.8123 109.8491 109.3475 110.6755 108.5461 108.576 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 12 12 7 7 7 12 12 9 9 9 14 14 14 6 6 8 8 8 10 10 10 6 6 10 10 6 6 8 8 3 3 5 5 17 17 1 1 9 9 1 1 8 8 2 2 7 7 5 5 19 19 6 6 23 23 3 3 3 4 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 14 7 7 12 12 12 9 9 12 12 12 6 6 6 14 14 6 6 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 16 8 9 2 21 22 7 11 1 21 22 5 13 17 4 16 3 13 17 3 13 17 7 18 7 18 11 19 11 19 15 23 15 23 15 23 5 18 5 18 2 11 2 11 10 20 10 20 9 20 9 20 24 25 24 25 26 27 28 26 27 28 -179.9659 -0.033 0.0406 -120.8811 120.9605 0.0101 179.9577 -0.0321 120.8863 -120.9415 59.998 -175.9188 -58.8616 0.0024 179.9756 34.4931 -86.9214 151.5478 -145.5164 93.0691 -28.4617 -179.9955 1.0486 0.0141 -178.9418 -179.993 -0.0715 -0.0026 179.9189 114.3133 -64.4289 -123.2373 58.0206 -1.3073 179.9505 179.9132 -1.1052 -0.0138 178.9679 0.0158 -179.9343 179.9519 0.0017 -179.933 0.0595 0.01 -179.9975 -0.0094 179.998 -179.932 0.0754 -179.3799 0.6535 -0.6466 179.3868 60.9536 -60.9873 179.9538 -119.0724 118.9867 -0.0722 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 168 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= 7260 NPrTT= 37500 LenC2= 6640 LenP2D= 22372. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 4.72D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00016 0.00139 0.00350 0.00469 0.01314 0.01611 0.01693 0.02064 0.02091 0.02151 0.02200 0.02247 0.02256 0.02309 0.02333 0.02344 0.02915 0.03546 0.04044 0.05446 0.05743 0.06689 0.07395 0.07525 0.08873 0.09700 0.11651 0.11917 0.15206 0.15647 0.15907 0.15996 0.16001 0.16008 0.16039 0.16282 0.16528 0.18759 0.19029 0.21472 0.22408 0.22974 0.23443 0.24034 0.24716 0.24949 0.25009 0.25540 0.26886 0.31182 0.32294 0.32938 0.33923 0.34017 0.34123 0.34177 0.34478 0.34574 0.35106 0.35140 0.35450 0.35467 0.35495 0.35674 0.36675 0.37872 0.38419 0.41741 0.43031 0.45344 0.46558 0.48060 0.48900 0.49639 0.50213 0.52652 0.58214 0.88796 RFO step: Lambda=-5.30048055D-09. 1 2 0.00086902 0.00000065 0.00000063 0.00000017 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 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 2.68001 2.81064 2.67585 2.81332 2.87835 2.64884 2.36585 2.87355 2.69964 2.67492 2.85332 2.08644 2.63226 2.66906 2.06559 2.63769 2.68681 2.06886 2.06460 2.08535 2.08585 2.56001 2.07570 2.86087 2.07005 2.07321 2.08893 2.08133 2.07896 1.84399 1.84313 2.02670 2.09432 2.08661 2.10223 1.89887 1.83759 1.87379 1.99298 1.91850 1.93646 2.22379 1.92671 2.13268 2.04303 2.12337 2.11650 1.92991 2.22839 2.12486 2.12594 2.07961 2.07752 2.03757 2.12007 2.12551 1.88099 1.90313 1.90318 1.90156 1.90133 1.97157 2.15460 2.03068 2.09779 2.15581 1.92517 2.20213 2.12089 2.12466 2.03763 1.90685 1.93514 1.91401 1.88111 1.89584 1.93009 -3.13720 0.00478 -0.00899 -2.07068 2.05245 -0.00706 3.12656 0.00983 2.07253 -2.05280 1.57648 -2.56341 -0.49900 0.05130 -3.07792 1.05053 -0.99622 3.09776 -2.09909 2.13734 -0.05187 3.13005 -0.03696 -0.00344 3.11274 -3.12401 0.03412 0.00952 -3.11555 2.06378 -1.09411 -2.13772 0.98757 0.04199 -3.11591 3.13632 0.02003 -0.00570 -3.12199 0.00149 -3.13269 -3.13974 0.00927 -3.13594 -0.00353 -0.00312 3.12929 -0.00607 -3.13845 3.11901 -0.01337 3.12041 -0.01658 -0.00428 -3.14128 1.41731 -0.65343 -2.78981 -1.71150 2.50094 0.36457 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 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-0.00004 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00005 0.00002 -0.00003 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 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 0.00002 -0.00004 0.00002 -0.00001 -0.00010 0.00011 -0.00001 0.00000 0.00000 -0.00006 -0.00001 0.00003 -0.00022 0.00012 0.00013 -0.00002 -0.00004 0.00007 0.00006 0.00007 0.00004 0.00003 -0.00007 -0.00006 -0.00007 -0.00038 -0.00043 -0.00041 0.00033 0.00050 -0.00022 -0.00016 -0.00018 -0.00024 -0.00018 -0.00019 0.00000 0.00000 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 0.00037 0.00032 0.00035 0.00030 0.00036 0.00030 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00003 -0.00001 -0.00009 -0.00005 -0.00003 0.00001 -0.00167 -0.00137 -0.00154 -0.00150 -0.00119 -0.00137 0.00001 0.00003 0.00001 0.00001 0.00004 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00007 0.00008 -0.00013 -0.00013 -0.00014 -0.00009 -0.00007 0.00014 0.00013 0.00015 -0.00027 -0.00028 -0.00027 0.00004 0.00008 -0.00019 -0.00019 -0.00021 -0.00019 -0.00018 -0.00021 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00023 -0.00019 -0.00026 -0.00022 -0.00023 -0.00019 0.00002 0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00010 0.00002 0.00005 -0.00002 -0.00004 -0.00005 -0.00002 0.00000 -0.00001 0.00003 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00004 0.00002 -0.00003 0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00004 0.00001 -0.00001 -0.00009 0.00010 0.00000 0.00000 0.00000 -0.00007 0.00000 0.00003 -0.00020 0.00014 0.00010 0.00004 0.00004 -0.00006 -0.00007 -0.00007 -0.00005 -0.00005 0.00007 0.00007 0.00007 -0.00065 -0.00071 -0.00067 0.00037 0.00058 -0.00042 -0.00035 -0.00039 -0.00043 -0.00036 -0.00040 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00003 0.00001 0.00003 0.00014 0.00013 0.00009 0.00008 0.00012 0.00011 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00001 -0.00002 0.00002 -0.00001 -0.00171 -0.00142 -0.00156 -0.00149 -0.00120 -0.00134 2.68001 2.81065 2.67585 2.81331 2.87836 2.64885 2.36584 2.87354 2.69964 2.67492 2.85333 2.08644 2.63226 2.66906 2.06559 2.63770 2.68681 2.06886 2.06460 2.08534 2.08585 2.56001 2.07570 2.86088 2.07005 2.07320 2.08893 2.08135 2.07894 1.84399 1.84314 2.02670 2.09430 2.08662 2.10223 1.89887 1.83755 1.87380 1.99294 1.91852 1.93651 2.22379 1.92671 2.13268 2.04303 2.12336 2.11651 1.92990 2.22839 2.12486 2.12594 2.07961 2.07752 2.03757 2.12007 2.12551 1.88098 1.90313 1.90318 1.90157 1.90133 1.97157 2.15463 2.03064 2.09780 2.15580 1.92508 2.20223 2.12089 2.12467 2.03763 1.90678 1.93514 1.91404 1.88090 1.89598 1.93019 -3.13716 0.00482 -0.00905 -2.07074 2.05238 -0.00711 3.12652 0.00990 2.07260 -2.05272 1.57583 -2.56412 -0.49967 0.05167 -3.07734 1.05011 -0.99657 3.09737 -2.09952 2.13699 -0.05226 3.13004 -0.03697 -0.00344 3.11274 -3.12399 0.03415 0.00952 -3.11552 2.06392 -1.09398 -2.13762 0.98766 0.04211 -3.11579 3.13631 0.02002 -0.00571 -3.12199 0.00150 -3.13268 -3.13974 0.00927 -3.13594 -0.00354 -0.00312 3.12929 -0.00608 -3.13846 3.11898 -0.01339 3.12042 -0.01661 -0.00426 -3.14128 1.41560 -0.65485 -2.79137 -1.71299 2.49974 0.36323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.005151 0.000869 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.227095e-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 R29 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 9 10 10 11 12 12 13 13 14 15 15 16 16 16 7 12 9 12 6 14 14 6 8 10 13 17 8 9 18 11 11 19 20 21 22 15 23 16 24 25 26 27 28 1.4182 1.4873 1.416 1.4887 1.5232 1.4017 1.252 1.5206 1.4286 1.4155 1.5099 1.1041 1.3929 1.4124 1.0931 1.3958 1.4218 1.0948 1.0925 1.1035 1.1038 1.3547 1.0984 1.5139 1.0954 1.0971 1.1054 1.1014 1.1001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 7 9 6 6 6 8 3 3 3 5 5 13 1 1 8 5 5 7 2 2 7 5 5 11 9 9 10 1 1 1 2 2 21 6 6 15 3 3 4 13 13 24 14 14 14 26 26 27 1 2 3 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 12 12 14 8 10 10 5 13 17 13 17 17 8 9 9 7 18 18 7 11 11 11 19 19 10 20 20 2 21 22 21 22 22 15 23 23 4 16 16 24 25 25 26 27 28 27 28 28 105.6528 105.6035 116.1212 119.9958 119.5538 120.4487 108.7973 105.2859 107.36 114.1891 109.922 110.9513 127.4138 110.3924 122.1938 117.0571 121.6602 121.2664 110.5754 127.6775 121.7455 121.8076 119.1528 119.0329 116.7441 121.4713 121.7825 107.7727 109.0413 109.0444 108.9515 108.9379 112.9625 123.4496 116.3494 120.1944 123.5189 110.3041 126.1727 121.518 121.7341 116.7474 109.2542 110.8753 109.6648 107.7794 108.6235 110.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 12 12 7 7 7 12 12 9 9 9 14 14 14 6 6 8 8 8 10 10 10 6 6 10 10 6 6 8 8 3 3 5 5 17 17 1 1 9 9 1 1 8 8 2 2 7 7 5 5 19 19 6 6 23 23 3 3 3 4 4 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 14 7 7 12 12 12 9 9 12 12 12 6 6 6 14 14 6 6 6 6 6 6 8 8 8 8 10 10 10 10 13 13 13 13 13 13 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 16 8 9 2 21 22 7 11 1 21 22 5 13 17 4 16 3 13 17 3 13 17 7 18 7 18 11 19 11 19 15 23 15 23 15 23 5 18 5 18 2 11 2 11 10 20 10 20 9 20 9 20 24 25 24 25 26 27 28 26 27 -179.7483 0.274 -0.5149 -118.6411 117.5967 -0.4046 179.1389 0.5634 118.7473 -117.6167 90.3254 -146.8728 -28.5903 2.9391 -176.3517 60.1911 -57.0791 177.4885 -120.2691 122.4607 -2.9717 179.3385 -2.1175 -0.1972 178.3468 -178.9924 1.9546 0.5453 -178.5077 118.2459 -62.6881 -122.4821 56.5838 2.4058 -178.5283 179.6978 1.1477 -0.3268 -178.8769 0.0852 -179.4899 -179.894 0.531 -179.6764 -0.2024 -0.179 179.2949 -0.3479 -179.8201 178.7061 -0.7661 178.7864 -0.9502 -0.2451 -179.9818 81.2059 -37.439 -159.8442 -98.0617 143.2935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,10,11,8,12,14,5,6,9,7,4,2,1,3/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:28OOOO1C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s1;s5s7;s2s7;s5;s9s10;s1s2;s6;s3s4;s13;s14;s6;s8;s10;s11;s12;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.409866 0.000000 5.084242 6.215179 0.000000 5.023490 5.664401 2.310041 0.000000 3.669207 4.105006 2.401906 2.808610 0.000000 4.937403 5.596603 1.435510 2.722077 1.492223 0.000000 1.361022 2.273321 4.132450 4.070537 2.375753 3.749130 0.000000 2.441362 3.574285 2.790425 3.216401 1.396857 2.499521 1.379885 0.000000 2.273495 1.360881 4.937065 4.525525 2.753074 4.245220 1.376091 2.407533 0.000000 4.105018 3.669075 3.636708 3.447395 1.406107 2.505791 2.752928 2.434715 2.375703 0.000000 3.574216 2.441103 4.773357 4.287600 2.434849 3.794594 2.407301 2.828227 1.379652 1.396974 0.000000 1.442295 1.442053 6.248670 5.882324 4.482653 5.902798 2.163781 3.521307 2.163718 4.482541 3.521004 0.000000 5.614443 6.338869 2.390467 4.204383 2.503881 1.511412 4.513012 3.305476 5.031228 3.364987 4.592608 6.602947 0.000000 5.094796 6.158739 1.361553 1.223537 2.858120 2.363051 4.226864 3.100339 4.970228 3.892891 4.864518 6.181742 3.648935 0.000000 6.863376 7.349807 3.419708 5.093900 3.587313 2.518357 5.708732 4.570732 6.044763 4.111504 5.386090 7.758196 1.337970 4.614251 0.000000 5.799034 7.215168 2.335219 2.407667 4.219544 3.669233 5.209521 4.139911 6.136983 5.343911 6.226338 6.998541 4.708913 1.498684 5.656202 0.000000 5.735511 6.074739 2.042820 2.647296 2.129399 1.099426 4.472759 3.357784 4.721643 2.621549 3.997301 6.566033 2.137129 2.592537 2.617921 3.963096 0.000000 2.725517 4.412356 2.542633 3.423277 2.179406 2.744600 2.139407 1.084767 3.384213 3.431504 3.912527 4.053139 3.379930 2.945387 4.715548 3.648904 3.734923 0.000000 5.191354 4.572858 3.985614 3.770696 2.169187 2.717586 3.840204 3.419588 3.361452 1.087276 2.146549 5.509413 3.453424 4.273998 3.857933 5.770939 2.421666 4.335386 0.000000 4.428023 2.750704 5.726775 5.071697 3.421213 4.667583 3.393770 3.912310 2.154629 2.163118 1.084089 4.075538 5.408843 5.771374 6.033150 7.163530 4.695851 4.996542 2.480201 0.000000 2.072094 2.071959 6.983318 6.853489 5.191330 6.584530 2.915756 4.209316 2.915772 5.191262 4.209134 1.096038 7.088280 7.059258 8.213024 7.853488 7.313665 4.655497 6.197290 4.682302 0.000000 2.072002 2.072027 6.785792 6.128691 5.191231 6.584313 2.916262 4.209516 2.916222 5.191133 4.209238 1.096067 7.429178 6.515523 8.613560 7.205627 7.192102 4.662183 6.197393 4.682384 1.781654 0.000000 5.292237 6.291561 2.782270 4.774277 2.855872 2.233592 4.374689 3.219574 5.074402 3.861561 4.894360 6.363819 1.087707 4.088376 2.086667 4.966312 3.104196 3.079978 4.173270 5.781407 6.723058 7.235411 0.000000 7.481586 8.019994 4.299811 6.127926 4.467992 3.501271 6.406662 5.314800 6.768549 4.983458 6.168277 8.380095 2.106093 5.567989 1.084490 6.503330 3.699296 5.378864 4.754422 6.788499 8.721636 9.294156 2.403237 0.000000 7.422585 7.690447 3.710552 5.016982 3.893239 2.772420 6.180377 5.070959 6.364760 4.185800 5.519955 8.237607 2.117732 4.705294 1.084327 5.812791 2.413388 5.330562 3.678333 6.047799 8.777332 9.040798 3.066560 1.859204 0.000000 5.346853 7.066886 2.609629 3.102007 4.355433 3.966278 4.966253 3.948402 6.070904 5.606042 6.375564 6.646858 4.837113 2.133308 5.915664 1.092966 4.514136 3.222284 6.187434 7.382718 7.418408 6.855748 4.851863 6.663568 6.256877 0.000000 6.761006 8.157851 2.610392 3.101917 4.830363 3.966780 6.106891 4.928475 7.013813 5.957462 6.981880 7.987827 4.799723 2.133693 5.556002 1.092862 4.139844 4.409602 6.242301 7.898610 8.812498 8.250397 5.113253 6.342398 5.652423 1.797885 0.000000 6.121872 7.433595 3.273191 2.546280 4.847680 4.479274 5.615784 4.729871 6.456744 5.820120 6.575527 7.216055 5.661255 2.127983 6.593464 1.093704 4.639452 4.342461 6.243812 7.449288 8.142025 7.265872 5.970127 7.491190 6.654808 1.775159 1.775407 0.000000 0.8321173 0.3580840 0.2985158 -10.01199 -9.96707 -9.96364 -9.96204 -9.91354 -9.91297 -9.90679 -9.90564 -9.90259 -9.90244 -9.89765 -1.07179 -1.03426 -0.98393 -0.95117 -0.80073 -0.75025 -0.70215 -0.69502 -0.68866 -0.64431 -0.61519 -0.58083 -0.57375 -0.52686 -0.51515 -0.48915 -0.47639 -0.47348 -0.45366 -0.44098 -0.42597 -0.42037 -0.40224 -0.39986 -0.39254 -0.37740 -0.37298 -0.36130 -0.35549 -0.35050 -0.34117 -0.33520 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22.47482 22.54132 22.57660 22.61378 22.62636 22.66459 22.70087 22.72884 22.80793 41.53482 41.54533 41.54913 41.55641 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81723 -18.81604 -18.80732 -18.75706 -10.02531 -10.01199 -9.96707 -9.96364 -9.96204 -9.91354 -9.91297 -9.90679 -9.90564 -9.90259 -9.90244 -9.89765 -1.07179 -1.03426 -0.98393 -0.95117 -0.80073 -0.75025 -0.70215 -0.69502 -0.68866 -0.64431 -0.61519 -0.58083 -0.57375 -0.52686 -0.51515 -0.48915 -0.47639 -0.47348 -0.45366 -0.44098 -0.42597 -0.42037 -0.40224 -0.39986 -0.39254 -0.37740 -0.37298 -0.36130 -0.35549 -0.35050 -0.34117 -0.33520 -0.33243 -0.32815 -0.31895 -0.29637 -0.27851 -0.26376 -0.24845 -0.22720 -0.21845 -0.17846 -0.04719 -0.03794 -0.02911 -0.01380 0.05632 0.06285 0.07703 0.08720 0.09610 0.10655 0.11268 0.11753 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0.00853 -0.00528 -0.00915 -0.02674 0.01460 -0.00246 0.00069 0.00703 0.01429 -0.01455 0.01560 -0.01058 0.01058 0.00120 0.01256 -0.05771 -0.00561 -0.03208 -0.17493 0.05490 -0.00203 -0.00433 0.04516 0.02604 0.00756 0.04516 0.01746 0.00181 -0.01904 0.00311 0.00883 0.00392 0.05596 0.02096 -0.01371 0.01702 -0.03938 -0.04486 -0.44040 -0.44089 0.07670 0.09298 -0.03460 -0.19349 0.14737 -0.34006 -0.51142 -0.13771 0.23416 1.73453 -0.40820 0.03164 -0.49165 0.00690 0.70500 -0.56315 -0.27484 0.29628 0.06816 -0.33865 0.06682 -0.11998 -0.42756 0.75663 0.18974 -0.20361 0.01403 -0.09636 0.20318 0.16919 0.18815 -0.08572 0.01674 -0.22777 -0.07774 -0.13289 -0.14988 -0.36780 -0.34163 0.18845 0.06181 -0.08007 0.06898 -0.16214 0.17092 -0.14743 0.17907 -0.07303 -0.21176 -0.12284 0.26360 0.12590 -0.04109 -0.15420 0.35632 -0.02773 -0.53380 0.24374 -0.13700 -0.05433 0.30366 0.23749 -0.12201 0.04522 -0.07537 -0.28490 0.09423 0.20251 -0.02886 -0.07305 0.22713 -0.49839 -0.52508 0.68501 -1.39338 -0.12495 -0.26202 -0.16899 -0.07478 -0.40303 -0.23733 0.27912 0.19260 0.15757 -0.36478 0.00190 -1.99221 0.09824 0.63980 -0.24085 -0.30981 -0.18166 -0.08647 0.33845 -0.18598 -0.07623 -0.27419 0.11112 -0.25648 0.02357 -0.01944 0.00579 -0.03101 -0.06650 -0.00093 0.00304 -0.00582 0.00188 0.01536 -0.13337 0.01043 -0.00230 0.00715 -0.00188 0.02670 0.01114 0.01015 -0.02617 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 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13233 0.85927 0.95383 0.89267 0.97840 1.25609 1.21205 0.14192 0.40874 0.38577 1.13233 0.85927 0.95398 0.89216 1.07364 1.21359 1.15927 0.26349 0.35186 0.31439 1.13232 0.85930 0.94556 0.89849 1.24535 1.00191 1.21048 0.43892 0.13115 0.37572 1.13249 0.85917 0.97544 0.84682 1.03409 1.30772 1.05443 0.32576 0.42594 0.24591 1.17431 0.81395 0.75576 0.35226 0.89652 0.84922 0.87635 -0.18287 0.04965 -0.13404 1.17431 0.81391 0.74219 0.65458 0.90919 0.75840 0.94227 0.09914 0.03293 0.13549 1.17425 0.81386 0.77495 0.25413 0.93617 0.83975 0.84913 -0.05046 0.12846 0.08550 1.17422 0.81401 0.74111 0.53875 0.90979 0.86685 0.90031 0.08512 0.22233 0.23283 1.17425 0.81388 0.77522 0.26795 0.76995 0.91701 0.93986 -0.01648 0.12806 0.08845 1.17432 0.81407 0.74855 0.54928 0.91904 0.84637 0.87197 0.13309 0.21211 0.16366 1.17428 0.81410 0.74719 0.52217 0.92853 0.84766 0.88332 0.04333 0.19324 0.17605 1.17445 0.81398 0.77279 0.60028 0.81679 0.91790 0.82389 0.06081 0.15807 0.12005 1.17445 0.81399 0.76355 0.43098 0.81877 0.86835 0.90602 0.14182 0.06632 0.08529 1.17456 0.81393 0.81191 0.19309 0.78079 0.86720 0.82683 0.10933 0.04634 0.09646 1.17443 0.81421 0.75923 0.58027 0.80770 0.88499 0.93198 0.21047 0.18054 0.24474 1.17413 0.81429 0.72823 0.70260 0.93166 0.89147 0.94138 0.20309 0.16735 0.21548 0.51666 0.24735 0.51489 0.20617 0.51900 0.24473 0.51578 0.23148 0.52010 0.24432 0.51985 0.24274 0.51873 0.23080 0.51687 0.25671 0.51805 0.25579 0.50830 0.24726 0.50808 0.24589 0.50841 0.24775 -0.3307 -0.5804 1.4365 1.5842 -82.7616 -87.2467 -94.5996 3.1364 2.1558 4.6638 5.4411 0.9559 -6.3970 3.1364 2.1558 4.6638 38.0771 9.6589 1.0215 -16.5993 17.3028 8.9392 7.1441 -20.6057 1.1969 -2.9781 -3043.5631 -1255.1337 -506.3213 64.6923 148.5113 -5.2803 -11.3470 -23.0589 6.9781 -652.7614 -617.0625 -287.0521 -5.4311 -28.0750 4.7452 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,10,11,8,12,14,5,6,9,7,4,2,1,3/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:28OOOO1C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s1;s5s7;s2s7;s5;s9s10;s1s2;s6;s3s4;s13;s14;s6;s8;s10;s11;s12;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404217 0.000000 5.411554 6.366623 0.000000 6.668031 6.880680 2.338865 0.000000 3.766854 4.197917 2.474853 3.424833 0.000000 5.069200 5.717771 1.523155 2.783235 1.520619 0.000000 1.418199 2.325013 4.330104 5.422573 2.406547 3.808708 0.000000 2.520315 3.647776 3.043877 4.473961 1.428589 2.554449 1.392931 0.000000 2.324245 1.415999 5.037116 5.577903 2.796341 4.316605 1.412407 2.455918 0.000000 4.183671 3.759052 3.567510 3.660245 1.415504 2.537573 2.779609 2.468615 2.399151 0.000000 3.647794 2.523771 4.766453 4.834918 2.479252 3.860377 2.453102 2.888970 1.395807 1.421801 0.000000 1.487328 1.488742 6.575448 7.487354 4.666897 6.115294 2.315526 3.681107 2.314185 4.655787 3.683859 0.000000 5.496347 6.458458 2.410908 4.104422 2.544344 1.509913 4.415207 3.117379 5.125554 3.644876 4.851754 6.669371 0.000000 6.215371 6.861201 1.401705 1.251955 3.254994 2.482893 5.098018 4.001917 5.564642 3.940800 5.105433 7.222973 3.635763 0.000000 6.680830 7.463918 3.474802 4.763216 3.630202 2.523884 5.577767 4.364599 6.135578 4.447532 5.689992 7.778205 1.354698 4.495751 0.000000 6.839934 7.735357 2.393619 2.469140 4.488944 3.809147 5.938426 4.901739 6.553102 5.269474 6.291324 7.905364 4.746918 1.513907 5.647630 0.000000 5.915705 6.206673 2.131337 2.361862 2.162282 1.104098 4.568682 3.462932 4.792207 2.602865 4.024073 6.813554 2.165891 2.542613 2.653666 4.021579 0.000000 2.828509 4.495491 2.923884 4.805935 2.207916 2.789744 2.171524 1.093063 3.448718 3.467120 3.981796 4.218559 2.995626 4.068452 4.308380 4.735783 3.853673 0.000000 5.277424 4.678059 3.798441 3.338713 2.170729 2.723919 3.874138 3.453824 3.393900 1.094796 2.175075 5.691905 3.875706 3.929204 4.418830 5.362979 2.320632 4.366264 0.000000 4.499334 2.837966 5.672996 5.387407 3.474137 4.739535 3.448138 3.981469 2.175824 2.202606 1.092540 4.227465 5.760103 5.851088 6.469777 7.057878 4.710401 5.074216 2.528746 0.000000 2.121518 2.121602 7.357332 8.388345 5.356694 6.776685 3.048191 4.351685 3.046715 5.347779 4.356825 1.103517 7.146898 8.115108 8.169865 8.845398 7.488598 4.816305 6.367973 4.826464 0.000000 2.121756 2.121628 7.031523 7.835083 5.342953 6.766932 3.040902 4.342585 3.038645 5.329794 4.341937 1.103784 7.433176 7.547186 8.610320 8.064769 7.464617 4.801508 6.341578 4.808299 1.840239 0.000000 5.047817 6.379673 2.748754 4.815119 2.873354 2.226790 4.192764 2.911398 5.151473 4.152667 5.174390 6.345022 1.098415 4.126527 2.130371 5.004932 3.127928 2.453926 4.614062 6.172137 6.758838 7.094602 0.000000 7.203737 8.140327 4.360097 5.813786 4.527514 3.525204 6.231505 5.055448 6.877736 5.390959 6.547115 8.340619 2.141658 5.457787 1.095424 6.493154 3.747116 4.858474 5.425937 7.339334 8.623229 9.212991 2.479834 0.000000 7.317764 7.807727 3.798167 4.529084 3.937163 2.783319 6.098444 4.940744 6.447831 4.467437 5.772695 8.304016 2.145290 4.533385 1.097093 5.793706 2.449986 5.060737 4.169440 6.414737 8.737758 9.129711 3.116858 1.866898 0.000000 6.300583 7.246971 2.826690 3.042502 4.530742 4.200492 5.550099 4.691703 6.192049 5.289488 6.106154 7.315767 5.212374 2.148850 6.275845 1.105413 4.568167 4.524292 5.550665 6.883921 8.297938 7.349403 5.321654 7.117470 6.516956 0.000000 7.121675 8.291759 2.522743 3.278055 4.881294 4.023285 6.306692 5.157403 7.098029 5.864236 6.938937 8.320018 4.629636 2.166401 5.481374 1.101394 4.370038 4.769799 6.016430 7.788255 9.196495 8.519891 4.746381 6.188595 5.752850 1.782845 0.000000 7.802201 8.516229 3.313276 2.649277 5.329138 4.608939 6.862388 5.876643 7.345068 5.931986 6.955676 8.784969 5.597509 2.150154 6.361004 1.100138 4.600607 5.793858 5.865897 7.613815 9.758318 8.900021 5.968949 7.231354 6.354420 1.791358 1.809822 0.000000 0.8501815 0.2927652 0.2698957 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= 182 182 182 182 182 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 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= 7260 NPrTT= 37500 LenC2= 6566 LenP2D= 21938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.25D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 180 180 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.049289310067 -764.029881098763 0.019408211304 -764.224609460825 -0.194728362061 -764.280167061491 -0.055557600666 -764.334401264036 -0.054234202545 -764.338147450256 -0.003746186220 -764.338704457982 -0.000557007726 -764.338800164726 -0.000095706744 -764.338807329235 -0.000007164509 -764.338796633636 0.000010695599 -764.338796550103 0.000000083533 -764.338796893347 -0.000000343244 -764.338796955056 -0.000000061709 -764.338796965553 -0.000000010497 -764.338796966966 -0.000000001412 -764.338796967020 -0.000000000054 -764.338796967021 -0.000000000001 -764.338796967 17 7.621826614558e+02 -3.965922462226e+03 1.349859989173e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30116492e-01 -2.28342932e-01 5.65144234e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010189467 0.012822133 0.014647855 0.023053468 0.000744753 -0.003107189 -0.014534995 0.002195837 0.023950037 0.018475335 -0.009502762 -0.036348863 0.003435613 -0.009662235 -0.008478711 -0.003755889 -0.029586565 -0.008517682 -0.045815273 -0.005264907 0.001096391 0.000317475 0.003062080 0.011736157 -0.024457685 -0.024281869 -0.027074753 -0.007033946 -0.002215810 0.001156700 0.001785157 -0.008978164 -0.009911868 0.065891048 0.026998964 0.022749485 0.003024944 0.013315034 0.003818276 -0.018101668 0.033919945 0.016338846 -0.005211019 -0.007330814 -0.003048260 0.000319116 0.007951432 -0.003504961 -0.000295017 -0.004430219 -0.005840986 -0.004121508 0.003371616 0.003500085 -0.004195800 -0.001796726 -0.003150731 0.004380287 -0.002351350 -0.004136239 0.003086386 -0.004291644 0.005076547 0.001648681 0.006203965 -0.003267646 0.005669148 0.003965657 0.005837019 -0.002582135 -0.006550414 0.003175541 -0.004319131 -0.002242714 -0.007311997 -0.001671767 0.000992503 0.008126578 -0.006194279 -0.000208377 0.005444273 0.001013989 0.003150651 -0.002953907 0.065891048 0.014429187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -764.367909870617 -764.368430846759 -0.000520976142 -764.368428630979 0.000002215780 -764.368554678551 -0.000126047572 -764.368554859718 -0.000000181167 -764.368554923226 -0.000000063508 -764.368555168481 -0.000000245255 -764.368555191410 -0.000000022928 -764.368555193311 -0.000000001901 -764.368555193405 -0.000000000094 -764.368555193416 -0.000000000011 -764.368555193 11 7.608217896992e+02 -3.885108482750e+03 1.310427475802e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 402653184 MDV= 257682093 LenX= 257682093 LenY= 257647796 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816312 -18.815515 -18.800452 -18.757682 -10.027954 -10.022626 -9.975866 -9.975422 -9.968502 -9.924320 -9.919795 -9.919738 -9.917048 -9.914075 -9.906650 -9.906214 -1.033383 -1.000315 -0.950361 -0.925065 -0.796319 -0.742449 -0.699033 -0.692631 -0.683689 -0.640796 -0.609079 -0.572756 -0.559550 -0.518690 -0.508669 -0.479512 -0.466100 -0.465740 -0.455568 -0.435242 -0.420283 -0.410594 -0.406638 -0.401193 -0.390112 -0.374435 -0.370062 -0.363191 -0.356824 -0.350548 -0.332328 -0.323503 -0.322090 -0.320501 -0.317271 -0.295739 -0.280087 -0.255980 -0.246601 -0.224741 -0.224455 -0.189113 -0.056622 -0.044846 -0.042205 -0.020323 0.021135 0.046367 0.064221 0.068992 0.094668 0.096050 0.103914 0.106664 0.113638 0.118273 0.130321 0.136544 0.147525 0.160280 0.163282 0.169600 0.173694 0.173993 0.184085 0.192373 0.198043 0.214327 0.224389 0.229551 0.234333 0.240677 0.244820 0.252822 0.259078 0.267407 0.276686 0.284081 0.291559 0.294470 0.312144 0.319333 0.323670 0.331455 0.339241 0.350127 0.368825 0.372349 0.383070 0.384002 0.392675 0.400827 0.404109 0.408351 0.420101 0.424704 0.437970 0.447643 0.468842 0.489891 0.496624 0.501055 0.519607 0.543492 0.552697 0.580642 0.588540 0.609517 0.618267 0.629456 0.636747 0.665411 0.672550 0.728290 0.735124 0.754060 0.757676 0.801568 0.808413 0.818993 0.827657 0.831885 0.852260 0.877639 0.886131 0.906949 0.917047 0.933893 0.958035 0.975100 0.992140 1.030537 1.039672 1.072146 1.075061 1.078942 1.092507 1.106188 1.120380 1.147330 1.159539 1.184219 1.209382 1.239666 1.314265 1.340554 1.371850 1.441497 1.647596 1.720114 1.742280 1.751502 22.267193 22.370125 22.433799 22.452658 22.522606 22.558372 22.604013 22.609375 22.649208 22.684550 22.703380 22.771866 41.509624 41.525549 41.526604 41.538158 29.116386 29.116400 29.115773 29.117224 15.958324 15.959709 15.954050 15.953743 15.958011 15.955254 15.954652 15.954274 15.955650 15.955241 15.956490 15.954973 2.308324 2.481031 2.815867 2.798099 1.571975 1.621593 1.692969 1.683630 1.538445 1.679688 1.808799 1.584541 1.792715 1.528228 1.601247 1.706342 1.352731 1.275214 1.414261 1.565191 1.613215 1.292486 1.264141 1.715102 1.567880 1.496251 1.508472 1.222515 1.325902 1.531644 1.427429 1.594613 2.503678 2.047941 1.737465 1.914110 1.509420 2.291388 1.296332 1.604641 2.246066 1.943159 1.648347 1.755384 1.969075 1.689261 2.139736 2.407968 2.003221 2.136698 1.361594 1.513270 1.411358 1.316767 1.537896 1.470641 1.374044 1.061434 1.247742 1.487051 1.526574 1.450236 1.476969 1.571559 1.858331 1.606028 2.012195 1.174058 1.207516 1.064412 1.861835 1.711455 1.280707 1.328099 1.311662 1.463655 1.643251 1.517957 1.452628 1.540111 1.277934 1.479942 1.823282 1.716559 1.609947 1.782628 2.287909 2.222709 1.743674 1.891029 1.814103 1.591966 2.058079 1.870083 1.844536 1.756551 2.350364 2.226181 2.055249 1.845799 2.487325 2.051909 2.211350 2.457389 2.047319 2.040381 2.322914 3.431584 2.627439 2.074710 2.648423 2.256586 2.353901 2.323156 2.622071 2.629403 2.465772 2.498168 2.740431 2.622975 2.619760 2.774300 2.899151 2.840679 2.907781 2.817040 2.691997 2.895642 2.716682 2.975093 2.809392 3.008616 2.910097 2.603466 2.658651 2.724474 2.813333 2.732494 2.876279 2.930039 2.746390 2.697487 2.633708 2.899820 2.877448 2.898315 2.861670 2.957895 5.164218 5.118023 5.380931 5.454628 57.407112 57.405880 57.396365 57.391211 57.409560 57.405338 57.401368 57.389728 57.384245 57.400667 57.400650 57.384871 105.848850 105.844420 105.845225 105.838715 7.608217896992D+02 PT3626.400S Thu May 4 20:01:58 2017 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.221083 -0.213982 -0.239198 -0.207753 0.548896 -0.262404 0.194280 -0.485314 0.141845 -0.432456 -0.329876 -0.259025 -0.069552 0.279557 -0.588558 -0.769679 0.235990 0.278935 0.236267 0.252747 0.235586 0.237411 0.250474 0.226420 0.226162 0.244439 0.246029 0.243842 0.00000 -10.02263 -9.97587 -9.97542 -9.96850 -9.92432 -9.91980 -9.91974 -9.91705 -9.91408 -9.90665 -9.90621 -1.03338 -1.00032 -0.95036 -0.92506 -0.79632 -0.74245 -0.69903 -0.69263 -0.68369 -0.64080 -0.60908 -0.57276 -0.55955 -0.51869 -0.50867 -0.47951 -0.46610 -0.46574 -0.45557 -0.43524 -0.42028 -0.41059 -0.40664 -0.40119 -0.39011 -0.37444 -0.37006 -0.36319 -0.35682 -0.35055 -0.33233 -0.32350 -0.32209 -0.32050 -0.31727 -0.29574 -0.28009 -0.25598 -0.24660 -0.22474 -0.22445 -0.18911 -0.05662 -0.04485 -0.04220 -0.02032 0.02114 0.04637 0.06422 0.06899 0.09467 0.09605 0.10391 0.10666 0.11364 0.11827 0.13032 0.13654 0.14753 0.16028 0.16328 0.16960 0.17369 0.17399 0.18409 0.19237 0.19804 0.21433 0.22439 0.22955 0.23433 0.24068 0.24482 0.25282 0.25908 0.26741 0.27669 0.28408 0.29156 0.29447 0.31214 0.31933 0.32367 0.33146 0.33924 0.35013 0.36882 0.37235 0.38307 0.38400 0.39268 0.40083 0.40411 0.40835 0.42010 0.42470 0.43797 0.44764 0.46884 0.48989 0.49662 0.50106 0.51961 0.54349 0.55270 0.58064 0.58854 0.60952 0.61827 0.62946 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5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13241 0.85926 0.95376 0.90922 0.94538 1.31287 1.14786 0.16496 0.46285 0.38108 1.13241 0.85925 0.95421 0.90872 1.03947 1.29787 1.06830 0.27788 0.44651 0.27685 1.13247 0.85921 0.95525 0.90641 1.21061 1.02251 1.16316 0.43776 0.23185 0.35077 1.13254 0.85917 0.97585 0.85775 1.05550 1.25474 1.06605 0.39058 0.41896 0.24131 1.17437 0.81401 0.75470 0.38053 0.88500 0.80523 0.90171 -0.18517 0.17568 -0.28185 1.17444 0.81389 0.74105 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0.26614 0.50222 0.24840 0.50469 0.24675 0.50506 0.25027 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.269644 -0.261479 -0.270019 -0.252458 0.575792 -0.292924 0.204472 -0.488507 0.163594 -0.427911 -0.323283 -0.202098 -0.029828 0.306548 -0.579433 -0.752884 0.244288 0.264692 0.245135 0.252333 0.238305 0.237931 0.233329 0.219680 0.221757 0.249385 0.248560 0.244669 0.00000 3.44603257e-01 -1.01721615e-02 7.04838289e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8759 -0.0259 1.7915 1.9943 -83.8042 -86.2896 -96.1366 2.2978 -1.3381 2.8755 4.9393 2.4539 -7.3932 2.2978 -1.3381 2.8755 66.9464 31.1261 0.7938 -21.0404 14.5118 37.1413 18.5034 -17.8096 1.9599 -3.8388 -3477.6958 -1036.0167 -729.3160 154.4745 50.5769 110.3415 56.1621 -191.8675 97.2169 -690.2794 -781.1141 -298.0861 29.7791 -43.0833 61.7534 0 -764.3685552 9.341E-9 6.644E-6 3.6722206,1.824408,-5.4966286,1.7083725,-0.9948175,2.1378954 C01 [X(C12H12O4)] 0.3446033 -0.0101722 0.7048383 @ -0.000004297 -0.000007716 0.000003034 -0.000002996 -0.000006945 0.000003019 -0.000014999 0.000028879 0.000002618 0.000008549 0.000001100 0.000002365 -0.000008887 0.000002294 0.000003700 0.000023162 -0.000023980 -0.000010972 0.000003318 -0.000000414 -0.000001146 -0.000001782 -0.000001317 -0.000002438 0.000001081 0.000002360 0.000003770 0.000002753 -0.000001875 -0.000003098 -0.000003473 -0.000000506 -0.000001916 0.000005258 -0.000003012 -0.000001357 -0.000000293 0.000006448 -0.000000220 -0.000012371 -0.000008753 -0.000006774 -0.000003131 -0.000000374 -0.000003324 -0.000003746 0.000008916 -0.000000448 -0.000000531 0.000005181 -0.000000154 -0.000001360 -0.000001014 0.000000821 -0.000000296 0.000002395 -0.000000434 0.000000915 0.000000102 0.000000621 -0.000001044 -0.000002468 0.000000771 -0.000000383 -0.000002625 0.000001235 -0.000000540 -0.000001540 -0.000001878 -0.000003252 0.000001429 -0.000002405 -0.000001589 0.000002082 -0.000002052 0.000002316 -0.000004340 0.000012254 0.000011197 0.000005603 0.000007470 0.000006420 0.000000092 -0.000003061 208.12599999999992 AuxInfo=1/0/N:15,16,13,10,11,8,12,14,5,6,9,7,4,2,1,3/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:28OOOO1C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s1;s5s7;s2s7;s5;s9s10;s1s2;s6;s3s4;s13;s14;s6;s8;s10;s11;s12;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000036868 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H12O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 208.12599999999992 0 1 AuxInfo=1/0/N:15,16,13,10,11,8,12,14,5,6,9,7,4,2,1,3/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:28OOOO1C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s1;s5s7;s2s7;s5;s9s10;s1s2;s6;s3s4;s13;s14;s6;s8;s10;s11;s12;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6571.inp" -scrdir="/scratch/" chk=000036868-Freq.chk nprocshared=4 mem=3GB #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 000036868 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000145 0.000030 0.057780 0.016889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.149669e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1049.4906572029 184 432 184 58 58 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,10,11,8,12,14,5,6,9,7,4,2,1,3/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:28OOOO1C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s1;s5s7;s2s7;s5;s9s10;s1s2;s6;s3s4;s13;s14;s6;s8;s10;s11;s12;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.404217 0.000000 5.411554 6.366624 0.000000 6.668031 6.880680 2.338866 0.000000 3.766853 4.197917 2.474853 3.424833 0.000000 5.069200 5.717772 1.523155 2.783234 1.520619 0.000000 1.418199 2.325013 4.330104 5.422573 2.406546 3.808708 0.000000 2.520315 3.647776 3.043877 4.473962 1.428588 2.554450 1.392931 0.000000 2.324245 1.415999 5.037116 5.577904 2.796341 4.316606 1.412408 2.455918 0.000000 4.183671 3.759052 3.567511 3.660246 1.415505 2.537574 2.779609 2.468615 2.399151 0.000000 3.647794 2.523771 4.766453 4.834919 2.479253 3.860378 2.453102 2.888970 1.395806 1.421801 0.000000 1.487328 1.488743 6.575449 7.487354 4.666898 6.115295 2.315527 3.681107 2.314186 4.655787 3.683860 0.000000 5.496347 6.458458 2.410908 4.104422 2.544344 1.509913 4.415207 3.117379 5.125554 3.644876 4.851754 6.669371 0.000000 6.215371 6.861202 1.401706 1.251954 3.254994 2.482892 5.098018 4.001917 5.564642 3.940800 5.105434 7.222974 3.635764 0.000000 6.680830 7.463917 3.474802 4.763216 3.630201 2.523884 5.577766 4.364598 6.135578 4.447532 5.689992 7.778205 1.354698 4.495751 0.000000 6.839934 7.735358 2.393619 2.469139 4.488944 3.809147 5.938426 4.901739 6.553102 5.269474 6.291324 7.905364 4.746918 1.513907 5.647630 0.000000 5.915705 6.206673 2.131337 2.361862 2.162282 1.104098 4.568682 3.462932 4.792208 2.602866 4.024073 6.813554 2.165891 2.542614 2.653666 4.021578 0.000000 2.828509 4.495491 2.923884 4.805934 2.207915 2.789744 2.171523 1.093063 3.448719 3.467120 3.981796 4.218559 2.995627 4.068452 4.308380 4.735783 3.853673 0.000000 5.277424 4.678060 3.798442 3.338714 2.170729 2.723919 3.874138 3.453824 3.393901 1.094796 2.175076 5.691906 3.875706 3.929205 4.418830 5.362979 2.320632 4.366264 0.000000 4.499333 2.837966 5.672996 5.387407 3.474137 4.739535 3.448139 3.981469 2.175823 2.202605 1.092540 4.227466 5.760102 5.851088 6.469776 7.057877 4.710401 5.074216 2.528747 0.000000 2.121519 2.121602 7.357332 8.388345 5.356694 6.776686 3.048192 4.351685 3.046715 5.347779 4.356825 1.103517 7.146898 8.115108 8.169865 8.845398 7.488598 4.816305 6.367973 4.826464 0.000000 2.121757 2.121628 7.031523 7.835083 5.342953 6.766932 3.040902 4.342585 3.038646 5.329795 4.341936 1.103784 7.433177 7.547186 8.610319 8.064769 7.464618 4.801508 6.341579 4.808299 1.840239 0.000000 5.047817 6.379672 2.748754 4.815119 2.873353 2.226790 4.192764 2.911397 5.151472 4.152667 5.174389 6.345022 1.098416 4.126528 2.130371 5.004931 3.127928 2.453926 4.614062 6.172136 6.758838 7.094601 0.000000 7.203736 8.140327 4.360097 5.813786 4.527514 3.525204 6.231504 5.055448 6.877736 5.390958 6.547114 8.340619 2.141658 5.457787 1.095424 6.493154 3.747116 4.858474 5.425937 7.339333 8.623229 9.212991 2.479834 0.000000 7.317764 7.807727 3.798167 4.529083 3.937163 2.783319 6.098443 4.940744 6.447831 4.467437 5.772695 8.304016 2.145289 4.533385 1.097093 5.793705 2.449986 5.060737 4.169440 6.414737 8.737758 9.129711 3.116857 1.866898 0.000000 6.300583 7.246971 2.826690 3.042501 4.530741 4.200492 5.550099 4.691704 6.192050 5.289489 6.106154 7.315768 5.212374 2.148850 6.275845 1.105413 4.568167 4.524292 5.550665 6.883921 8.297939 7.349403 5.321654 7.117470 6.516956 0.000000 7.121675 8.291759 2.522744 3.278055 4.881294 4.023285 6.306692 5.157403 7.098030 5.864236 6.938938 8.320018 4.629637 2.166401 5.481374 1.101394 4.370038 4.769799 6.016430 7.788255 9.196496 8.519891 4.746381 6.188595 5.752850 1.782845 0.000000 7.802200 8.516229 3.313276 2.649276 5.329137 4.608939 6.862388 5.876644 7.345069 5.931987 6.955677 8.784969 5.597509 2.150154 6.361004 1.100138 4.600607 5.793858 5.865897 7.613815 9.758319 8.900021 5.968949 7.231354 6.354420 1.791358 1.809822 0.000000 C12H12O4 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 0 208.12599999999992 AuxInfo=1/0/N:15,16,13,10,11,8,12,14,5,6,9,7,4,2,1,3/CRV:1.3,3.3,4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.1/rA:28OOOO1C3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;;;s3s5;s1;s5s7;s2s7;s5;s9s10;s1s2;s6;s3s4;s13;s14;s6;s8;s10;s11;s12;s12;s13;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8501816 0.2927652 0.2698957 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= 7260 NPrTT= 37500 LenC2= 6566 LenP2D= 21938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 5.25D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 181 181 181 181 181 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -764.096055416059 -764.047038318923 0.049017097135 -764.241869163107 -0.194830844183 -764.270814182752 -0.028945019645 -764.362354495209 -0.091540312457 -764.367215010234 -0.004860515025 -764.368259234276 -0.001044224042 -764.368448976990 -0.000189742714 -764.368460111789 -0.000011134799 -764.368506573116 -0.000046461327 -764.368506292290 0.000000280826 -764.368506907841 -0.000000615551 -764.368506934352 -0.000000026511 -764.368506969105 -0.000000034753 -764.368506971096 -0.000000001992 -764.368506971160 -0.000000000064 -764.368506971176 -0.000000000016 -764.368506971 17 7.608220642206e+02 -3.885109256961e+03 1.310428028566e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022815. 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= 17020 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= 8.40D-15 1.15D-09 XBig12= 3.34D+02 1.01D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.40D-15 1.15D-09 XBig12= 1.20D+02 1.99D+00. 84 vectors produced by pass 2 Test12= 8.40D-15 1.15D-09 XBig12= 8.41D-01 9.74D-02. 84 vectors produced by pass 3 Test12= 8.40D-15 1.15D-09 XBig12= 7.30D-04 2.61D-03. 65 vectors produced by pass 4 Test12= 8.40D-15 1.15D-09 XBig12= 7.65D-08 2.20D-05. 8 vectors produced by pass 5 Test12= 8.40D-15 1.15D-09 XBig12= 5.23D-12 2.04D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.15D-09 XBig12= 9.19D-16 2.06D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 411 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 143.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 182.458 -18.475 119.475 -7.802 0.894 128.926 307.415 -46.299 183.693 -21.050 -2.422 289.131 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1359.200S Thu May 4 20:07:58 2017 -18.81631 -18.81551 -18.80046 -18.75768 -10.02795 -10.02262 -9.97586 -9.97541 -9.96850 -9.92430 -9.91979 -9.91973 -9.91703 -9.91406 -9.90663 -9.90622 -1.03338 -1.00032 -0.95035 -0.92507 -0.79631 -0.74245 -0.69903 -0.69262 -0.68369 -0.64079 -0.60907 -0.57275 -0.55954 -0.51869 -0.50867 -0.47951 -0.46610 -0.46573 -0.45556 -0.43524 -0.42028 -0.41059 -0.40663 -0.40119 -0.39011 -0.37443 -0.37006 -0.36319 -0.35682 -0.35054 -0.33232 -0.32350 -0.32208 -0.32049 -0.31727 -0.29574 -0.28008 -0.25598 -0.24659 -0.22473 -0.22445 -0.18910 -0.05662 -0.04484 -0.04220 -0.02032 0.02114 0.04639 0.06423 0.06901 0.09468 0.09606 0.10393 0.10667 0.11364 0.11828 0.13034 0.13654 0.14754 0.16028 0.16331 0.16962 0.17370 0.17400 0.18409 0.19239 0.19804 0.21435 0.22442 0.22969 0.23434 0.24069 0.24488 0.25281 0.25909 0.26747 0.27671 0.28415 0.29157 0.29451 0.31227 0.31935 0.32369 0.33150 0.33924 0.35013 0.36883 0.37240 0.38304 0.38402 0.39265 0.40081 0.40415 0.40836 0.42011 0.42469 0.43799 0.44766 0.46884 0.48992 0.49662 0.50107 0.51959 0.54352 0.55272 0.58061 0.58856 0.60953 0.61826 0.62953 0.63676 0.66543 0.67259 0.72827 0.73512 0.75407 0.75772 0.80156 0.80845 0.81901 0.82770 0.83189 0.85225 0.87766 0.88611 0.90696 0.91706 0.93389 0.95804 0.97511 0.99215 1.03057 1.03970 1.07217 1.07509 1.07899 1.09256 1.10620 1.12040 1.14734 1.15955 1.18426 1.20940 1.23969 1.31427 1.34060 1.37185 1.44152 1.64759 1.72011 1.74231 1.75150 22.26720 22.37013 22.43382 22.45266 22.52262 22.55838 22.60402 22.60938 22.64921 22.68457 22.70339 22.77188 41.50962 41.52555 41.52661 41.53816 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 C C C C C C C C C C C C H H H H H H H H H H H H -0.269694 -0.261536 -0.270036 -0.252493 0.575681 -0.293067 0.204413 -0.488358 0.163631 -0.427737 -0.323255 -0.202018 -0.029672 0.306608 -0.579541 -0.752861 0.244388 0.264650 0.245032 0.252311 0.238281 0.237926 0.233294 0.219681 0.221761 0.249376 0.248565 0.244673 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O O O O C C C C C C C C C C C C -0.269694 -0.261536 -0.270036 -0.252493 0.575681 -0.048679 0.204413 -0.223709 0.163631 -0.182705 -0.070944 0.274188 0.203622 0.306608 -0.138099 -0.010247 0.00000 4.02150751e-01 1.84709021e-01 -6.47820668e-01 1.82458038e+02 -1.84749678e+01 1.19475270e+02 -7.80180900e+00 8.94391575e-01 1.28925753e+02 -38.4806 -8.9211 -2.4922 -0.0005 0.0007 0.0008 11.0999 16.0407 25.1486 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 -38.2071 15.8669 24.7152 51.1696 58.9791 69.1558 111.0505 125.1347 191.9691 201.2368 233.9304 276.9710 308.4887 350.8564 383.3735 415.9553 440.8265 451.8994 549.1896 563.0237 590.4184 599.7531 632.3117 665.3437 681.0163 723.5607 767.4758 793.7730 809.8410 839.4596 845.8233 872.6564 879.5141 914.9106 935.1176 954.6834 958.8328 980.5650 993.5870 994.4220 1041.7773 1060.5575 1066.1415 1119.3903 1119.8284 1161.4412 1188.3607 1195.5475 1249.0382 1257.0763 1273.5316 1289.7967 1316.7119 1366.2019 1382.5774 1409.5513 1437.0472 1444.6255 1453.3823 1455.6879 1476.6591 1488.1242 1610.7802 1629.9687 1643.9115 1659.5216 3005.8507 3012.8251 3051.9677 3090.6630 3092.2064 3099.3586 3119.2593 3140.2425 3150.5656 3173.7578 3184.2365 3201.5899 2.3901 4.7102 8.5267 3.3944 1.2267 2.4035 3.8661 4.6244 4.8364 4.8259 3.9570 5.2126 4.2257 3.6812 4.6460 3.1383 3.3351 3.8729 4.7666 3.4475 4.0736 5.0535 4.6533 2.9565 8.0325 3.8928 6.0702 4.4866 1.5935 5.5634 3.7105 1.6404 5.9438 2.8977 1.4112 1.4949 1.7171 3.8751 1.7839 1.2144 1.6472 3.8339 1.4559 1.5085 1.1276 1.9204 1.8581 3.2469 2.3559 1.7652 1.3006 1.2679 1.6962 1.2716 1.2394 2.5120 1.3639 4.0572 1.0577 1.0537 2.3699 1.2767 7.7676 8.3361 9.2333 4.8188 1.0379 1.0534 1.0865 1.1190 1.0604 1.0947 1.0940 1.1023 1.0900 1.0930 1.0960 1.1145 0.0021 0.0007 0.0031 0.0052 0.0025 0.0068 0.0281 0.0427 0.1050 0.1151 0.1276 0.2356 0.2369 0.2670 0.4023 0.3199 0.3818 0.4660 0.8470 0.6439 0.8367 1.0710 1.0962 0.7711 2.1949 1.2008 2.1066 1.6656 0.6158 2.3099 1.5640 0.7360 2.7089 1.4291 0.7271 0.8028 0.9301 2.1953 1.0376 0.7075 1.0533 2.5408 0.9750 1.1137 0.8331 1.5263 1.5460 2.7344 2.1655 1.6435 1.2428 1.2427 1.7326 1.3984 1.3959 2.9405 1.6595 4.9887 1.3164 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