Gaussian 09 GINC-KIMIK2079 CBGUSER 000261768 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.1602127999998 0 1 AuxInfo=1/0/N:21,17,13,12,7,20,8,16,9,10,11,14,15,18,19,1,2,3,4,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30FFFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s8;s9;s1s10;s2s11;s6s12;s13s16;s3s14;s4s15s18;s5s6;s20;s7;s7;s12;s13;s17;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6994.inp" -scrdir="/scratch/" chk=000261768.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261768 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 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R30 R31 R32 1 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 17 18 20 21 21 21 14 15 18 19 20 16 20 27 8 10 22 23 9 12 11 13 11 14 15 16 24 17 25 18 19 17 26 19 21 28 29 30 1.3295 1.3288 1.3281 1.3286 1.2123 1.4276 1.4194 1.023 1.5112 1.5064 1.1096 1.1096 1.4306 1.3812 1.4637 1.3902 1.4338 1.3858 1.3906 1.4134 1.0953 1.3997 1.0896 1.4121 1.4117 1.4112 1.0873 1.3973 1.5023 1.0984 1.1046 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A49 A50 A51 A52 A53 A54 16 16 20 8 8 8 10 10 22 7 7 9 8 8 11 7 7 11 9 9 10 8 8 16 9 9 17 1 1 10 2 2 11 6 6 12 13 13 16 3 3 14 4 4 15 5 5 6 20 20 20 28 28 29 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 27 27 10 22 23 22 23 23 9 12 12 11 13 13 11 14 14 10 15 15 16 24 24 17 25 25 10 18 18 11 19 19 12 17 17 16 26 26 14 19 19 15 18 18 6 21 21 28 29 30 29 30 30 126.3289 115.5167 118.1544 102.8786 111.9343 111.9345 112.0891 112.0892 106.078 110.3569 128.0562 121.5869 108.1925 119.9965 131.811 110.3106 129.4933 120.1961 108.2613 132.4205 119.3181 117.8807 121.3384 120.7809 119.0569 121.279 119.6642 120.2748 119.5996 120.1255 120.7756 118.9837 120.2407 121.9161 117.129 120.9549 120.5241 118.891 120.585 119.9499 120.1686 119.8815 119.7679 119.9941 120.238 122.4649 124.0701 113.4651 112.7125 109.6714 112.7113 106.644 108.106 106.6439 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 20 20 27 27 16 16 27 27 10 10 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 7 7 14 14 7 7 11 11 9 9 10 10 8 8 24 24 9 9 25 25 1 1 10 10 2 2 11 11 6 6 12 12 3 3 14 14 5 5 5 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 16 16 16 16 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 21 12 17 12 17 5 21 5 21 9 12 9 12 9 12 11 14 11 14 11 14 11 13 11 13 16 24 16 24 10 15 10 15 17 25 17 25 9 15 9 15 1 18 1 18 2 19 2 19 6 17 6 17 16 26 16 26 3 19 3 19 4 18 4 18 13 26 13 26 4 15 4 15 28 29 30 28 29 30 0.0154 -179.9856 -179.9876 0.0114 -0.0038 179.9968 179.9993 0.0 -0.0002 179.9997 120.5255 -59.4746 -120.5262 59.4737 0.0001 -179.9998 -120.4192 59.5809 120.4198 -59.5801 0.0002 -179.9996 -179.9997 0.0005 180.0 0.0011 -0.0002 -179.999 -0.0001 179.9998 179.9996 -0.0005 -0.0004 179.9995 179.9999 -0.0003 0.0 -179.9999 179.9999 0.0 -0.0001 180.0 180.0 0.0 0.0001 180.0 180.0 -0.0001 179.9986 -0.0003 -0.0025 179.9985 -0.0002 179.9994 180.0 -0.0004 0.0 -180.0 179.9999 0.0 0.0 -179.9999 -179.9999 0.0002 -179.9985 0.0019 0.0005 -179.9991 0.0 180.0 179.9999 -0.0001 118.6522 0.0074 -118.6365 -61.3485 -179.9933 61.3628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 180 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8653 LenP2D= 28377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.30D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00735 0.00919 0.01017 0.01327 0.01343 0.01381 0.01435 0.01510 0.01582 0.01701 0.01750 0.01820 0.01979 0.01990 0.02018 0.02031 0.02037 0.02088 0.02123 0.02139 0.02149 0.02158 0.02171 0.04910 0.07093 0.07159 0.07483 0.08489 0.09269 0.15271 0.15652 0.16000 0.16000 0.16000 0.16009 0.16031 0.21070 0.22430 0.23199 0.23612 0.23961 0.24684 0.24876 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25003 0.25022 0.30114 0.30723 0.31473 0.32617 0.32641 0.33048 0.33856 0.33862 0.33986 0.34821 0.35100 0.35457 0.35806 0.36195 0.38410 0.39764 0.41321 0.41353 0.42481 0.42729 0.43852 0.44443 0.44923 0.46135 0.46318 0.47131 0.48142 0.48842 0.54668 0.59326 0.59717 0.59894 0.95885 RFO step: Lambda=-2.64557451D-06. 1 2 3 0.00156048 0.00000195 0.00000000 0.00000130 0.00000024 0.00000024 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A49 A50 A51 A52 A53 A54 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 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 2.64434 2.64594 2.63056 2.63082 2.38945 2.68668 2.64947 1.93352 2.88092 2.87061 2.09126 2.09126 2.69836 2.64830 2.77600 2.67099 2.70287 2.63615 2.65394 2.69182 2.06238 2.65915 2.06622 2.67175 2.66440 2.69495 2.07419 2.66545 2.88921 2.08992 2.07685 2.08992 2.24970 2.01175 2.02174 1.79005 1.95790 1.95789 1.95175 1.95176 1.85713 1.92569 2.23455 2.12294 1.88995 2.09677 2.29647 1.92260 2.26491 2.09567 1.89650 2.30207 2.08462 2.06253 2.13653 2.08412 2.07005 2.11332 2.09981 2.10836 2.07426 2.10056 2.11149 2.07274 2.09895 2.14163 2.04323 2.09832 2.11576 2.08294 2.08449 2.10369 2.09001 2.08948 2.09970 2.08639 2.09710 2.15539 2.14552 1.98227 1.94289 1.89499 1.94288 1.89737 1.88742 1.89736 0.00013 -3.14147 -3.14150 0.00009 -0.00006 -3.14159 3.14156 0.00004 0.00000 3.14158 2.09695 -1.04466 -2.09695 1.04463 0.00001 -3.14158 -2.10120 1.04040 2.10120 -1.04039 0.00000 3.14158 -3.14159 0.00000 -3.14158 0.00001 0.00000 -3.14159 0.00001 -3.14159 -3.14157 0.00001 0.00000 3.14159 3.14158 -0.00001 -0.00001 3.14159 3.14158 -0.00001 0.00000 3.14159 -3.14158 0.00000 0.00002 -3.14158 -3.14157 0.00001 3.14159 0.00000 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -0.00001 3.14159 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 3.14159 0.00001 -0.00001 -3.14159 0.00000 3.14159 3.14158 -0.00001 2.08813 0.00015 -2.08781 -1.05353 -3.14151 1.05371 0.00007 0.00006 -0.00052 -0.00048 0.00016 0.00009 -0.00039 -0.00002 -0.00007 -0.00010 0.00001 0.00001 0.00003 -0.00011 -0.00008 -0.00006 0.00018 -0.00004 -0.00007 -0.00008 0.00003 -0.00004 0.00000 -0.00015 -0.00014 -0.00006 -0.00004 0.00007 -0.00021 -0.00002 0.00005 -0.00002 -0.00027 0.00007 0.00020 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00006 -0.00003 -0.00003 -0.00002 0.00005 -0.00003 0.00001 0.00009 -0.00010 -0.00003 0.00015 -0.00012 -0.00005 0.00010 -0.00005 -0.00002 -0.00005 0.00007 -0.00021 0.00004 0.00016 -0.00018 0.00001 0.00018 -0.00018 0.00006 0.00012 -0.00008 0.00005 0.00002 0.00006 0.00001 -0.00007 0.00006 0.00000 -0.00006 -0.00013 -0.00018 0.00031 0.00007 -0.00007 0.00007 -0.00001 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00035 -0.00037 -0.00055 -0.00054 -0.00022 0.00007 -0.00003 0.00000 -0.00013 -0.00009 0.00001 0.00001 0.00008 -0.00006 0.00009 -0.00009 0.00029 0.00004 -0.00003 -0.00005 0.00002 0.00013 -0.00005 0.00002 0.00009 -0.00012 -0.00010 0.00012 -0.00018 -0.00005 -0.00002 -0.00005 -0.00108 0.00025 0.00083 0.00015 -0.00009 -0.00009 0.00009 0.00009 -0.00014 -0.00003 0.00006 -0.00003 0.00002 -0.00006 0.00005 -0.00008 0.00008 0.00000 -0.00006 0.00018 -0.00012 0.00001 0.00000 -0.00001 0.00016 -0.00015 0.00000 -0.00021 0.00014 0.00007 -0.00018 0.00006 0.00012 -0.00047 0.00032 0.00015 -0.00022 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-0.00013 -0.00014 0.00014 0.00014 0.00001 0.00000 0.00009 0.00008 -0.00007 -0.00008 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 -0.00012 0.00019 -0.00017 0.00013 0.00044 2.64455 2.64613 2.62948 2.62982 2.38969 2.68721 2.64843 1.93347 2.88058 2.87022 2.09129 2.09129 2.69837 2.64802 2.77577 2.67077 2.70349 2.63605 2.65376 2.69169 2.06240 2.65904 2.06619 2.67126 2.66395 2.69476 2.07401 2.66562 2.88833 2.08981 2.07703 2.08981 2.24874 2.01168 2.02276 1.79003 1.95788 1.95787 1.95166 1.95166 1.85736 1.92591 2.23443 2.12285 1.88987 2.09700 2.29631 1.92263 2.26536 2.09520 1.89635 2.30282 2.08402 2.06227 2.13727 2.08365 2.07002 2.11285 2.10032 2.10726 2.07450 2.10143 2.11052 2.07279 2.09987 2.14123 2.04315 2.09881 2.11543 2.08326 2.08450 2.10403 2.09006 2.08909 2.10003 2.08641 2.09675 2.15515 2.14430 1.98374 1.94352 1.89429 1.94350 1.89717 1.88722 1.89716 0.00012 -3.14148 -3.14153 0.00006 0.00005 3.14146 -3.14149 -0.00008 0.00000 3.14158 2.09681 -1.04480 -2.09681 1.04477 0.00001 -3.14158 -2.10111 1.04048 2.10113 -1.04046 -0.00001 3.14157 3.14159 -0.00001 -3.14157 0.00002 0.00000 -3.14159 0.00002 -3.14158 -3.14156 0.00002 0.00001 3.14159 3.14159 -0.00001 -0.00002 3.14158 3.14157 -0.00002 0.00001 -3.14159 -3.14158 0.00001 0.00003 -3.14158 -3.14157 0.00001 3.14159 0.00000 -0.00001 -3.14159 0.00000 3.14159 -3.14158 0.00000 -0.00001 -3.14159 3.14159 0.00000 -0.00001 3.14158 -3.14159 0.00000 -3.14159 0.00001 -0.00001 -3.14159 0.00000 3.14159 3.14158 -0.00001 2.08771 0.00003 -2.08762 -1.05370 -3.14138 1.05416 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000523 0.000095 0.008018 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.513662e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 2 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 12 13 13 14 15 16 17 18 20 21 21 21 14 15 18 19 20 16 20 27 8 10 22 23 9 12 11 13 11 14 15 16 24 17 25 18 19 17 26 19 21 28 29 30 1.3993 1.4002 1.392 1.3922 1.2644 1.4217 1.402 1.0232 1.5245 1.5191 1.1066 1.1066 1.4279 1.4014 1.469 1.4134 1.4303 1.395 1.4044 1.4244 1.0914 1.4072 1.0934 1.4138 1.4099 1.4261 1.0976 1.4105 1.5289 1.1059 1.099 1.1059 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A49 A50 A51 A52 A53 A54 16 16 20 8 8 8 10 10 22 7 7 9 8 8 11 7 7 11 9 9 10 8 8 16 9 9 17 1 1 10 2 2 11 6 6 12 13 13 16 3 3 14 4 4 15 5 5 6 20 20 20 28 28 29 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 20 27 27 10 22 23 22 23 23 9 12 12 11 13 13 11 14 14 10 15 15 16 24 24 17 25 25 10 18 18 11 19 19 12 17 17 16 26 26 14 19 19 15 18 18 6 21 21 28 29 30 29 30 30 128.8981 115.2646 115.8374 102.5621 112.1793 112.1787 111.8272 111.8277 106.4059 110.3337 128.0305 121.6357 108.2859 120.136 131.5781 110.1569 129.77 120.0732 108.6614 131.8987 119.4399 118.1743 122.4142 119.4115 118.6052 121.0843 120.3104 120.8004 118.8465 120.3531 120.9797 118.7595 120.2608 122.7066 117.0687 120.2247 121.224 119.3436 119.4324 120.5328 119.7489 119.7183 120.3042 119.5411 120.1547 123.4949 122.9292 113.5759 111.3192 108.5747 111.3185 108.7111 108.1411 108.7106 -DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 20 20 27 27 16 16 27 27 10 10 22 22 23 23 8 8 22 22 23 23 7 7 12 12 7 7 9 9 8 8 13 13 8 8 11 11 7 7 14 14 7 7 11 11 9 9 10 10 8 8 24 24 9 9 25 25 1 1 10 10 2 2 11 11 6 6 12 12 3 3 14 14 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 16 16 16 16 20 20 20 20 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 19 19 19 19 21 21 21 21 21 12 17 12 17 5 21 5 21 9 12 9 12 9 12 11 14 11 14 11 14 11 13 11 13 16 24 16 24 10 15 10 15 17 25 17 25 9 15 9 15 1 18 1 18 2 19 2 19 6 17 6 17 16 26 16 26 3 19 3 19 4 18 4 18 13 26 13 26 4 15 4 15 28 29 30 28 29 0.0074 -179.9929 -179.9944 0.0053 -0.0036 180.0002 -180.0018 0.002 0.0 179.9994 120.1461 -59.8545 -120.1466 59.8528 0.0003 -179.9994 -120.3896 59.6107 120.3899 -59.6098 -0.0002 179.9992 180.0003 -0.0002 -179.9993 0.0007 0.0001 -179.9999 0.0004 -179.9998 -179.999 0.0008 0.0 179.9998 179.9994 -0.0008 -0.0005 179.9997 179.9992 -0.0006 0.0002 -180.0001 -179.9994 0.0003 0.0013 -179.9994 -179.9989 0.0004 179.9999 0.0002 -0.0001 -179.9998 0.0002 179.9997 -179.9996 -0.0001 -0.0004 -180.0001 179.9999 0.0002 -0.0004 179.9994 -179.9997 0.0001 -180.0001 0.0004 -0.0004 -179.9998 -0.0003 180.0 179.9994 -0.0004 119.6409 0.0085 -119.6229 -60.3629 -179.9953 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 286.1602127999998 AuxInfo=1/0/N:21,17,13,12,7,20,8,16,9,10,11,14,15,18,19,1,2,3,4,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30FFFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s8;s9;s1s10;s2s11;s6s12;s13s16;s3s14;s4s15s18;s5s6;s20;s7;s7;s12;s13;s17;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.469862 0.000000 2.731842 4.723830 0.000000 4.730178 2.715273 2.728929 0.000000 7.849616 8.241129 9.936854 10.084653 0.000000 8.085580 6.907561 9.644656 9.167349 2.309045 0.000000 3.014188 4.774844 4.985353 5.623323 4.968231 5.078446 0.000000 4.415268 4.410294 5.979363 5.969788 4.124750 3.719740 1.511220 0.000000 4.697297 3.058454 5.582924 4.975347 5.221583 4.217547 2.415443 1.430555 0.000000 2.354995 3.661710 3.632685 4.132370 6.331610 6.065905 1.506378 2.359608 2.348065 0.000000 3.662403 2.364404 4.143876 3.636804 6.448319 5.658950 2.413380 2.344424 1.463685 1.433809 0.000000 5.614132 5.506451 7.347401 7.298191 2.792022 2.483771 2.600944 1.381211 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1.411738 6.642028 6.073628 1.397314 0.000000 8.499544 8.099960 10.362278 10.192051 1.212261 1.419435 5.513387 4.393682 5.221999 6.730133 6.587091 3.016228 4.973116 8.057296 7.833744 2.540402 3.773239 9.116413 9.016476 0.000000 10.001175 9.350218 11.843211 11.565292 2.401460 2.443351 7.015260 5.865443 6.592275 8.214049 7.998011 4.497310 6.160434 9.550647 9.196225 3.819747 4.839317 10.585282 10.425596 1.502312 0.000000 3.084346 5.492888 5.291377 6.182787 4.975352 5.379892 1.109611 2.183525 3.183278 2.181177 3.182470 2.969437 4.424493 2.992573 4.418699 4.273190 4.857378 4.302706 4.872600 5.644416 7.126960 0.000000 3.084338 5.492892 5.291374 6.182789 4.975515 5.379882 1.109610 2.183528 3.183284 2.181178 3.182475 2.969435 4.424504 2.992569 4.418702 4.273192 4.857387 4.302704 4.872601 5.644490 7.127008 1.773257 0.000000 5.818008 6.510048 7.860155 8.117931 2.077205 2.742073 2.893665 2.163617 3.454205 4.263276 4.505839 1.095350 3.944497 5.502203 5.878812 2.186795 3.452127 6.687881 6.842654 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 29 H 1S 2S 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13092 0.86135 1.02515 0.90711 1.42948 1.11893 1.39817 0.47571 0.30621 0.48718 1.13091 0.86136 1.02445 0.90811 1.42865 1.12083 1.39813 0.48059 0.30516 0.48827 1.13093 0.86133 1.02711 0.90751 1.15682 1.38483 1.40097 0.32648 0.44839 0.48662 1.13093 0.86133 1.02708 0.90770 1.22905 1.31233 1.40124 0.36409 0.41116 0.48714 1.13242 0.85927 0.97045 0.83919 1.30906 1.09793 1.01367 0.40250 0.22306 0.37195 1.15917 0.83110 0.82239 0.76198 0.96324 0.98037 1.16683 0.14128 0.15866 0.49499 1.17418 0.81414 0.72076 0.68773 0.85146 0.92116 0.94008 0.17043 0.14221 0.25207 1.17436 0.81365 0.75379 0.42518 0.94203 0.89255 0.76187 -0.15114 -0.16705 0.21308 1.17428 0.81374 0.75177 0.42912 0.89039 0.93634 0.80931 -0.08163 -0.14237 0.22013 1.17429 0.81379 0.74685 0.42478 0.91081 0.90521 0.80356 -0.03376 -0.14385 0.23829 1.17426 0.81373 0.74792 0.45407 0.92084 0.91097 0.81041 -0.02737 -0.19508 0.23861 1.17425 0.81390 0.74174 0.62060 0.93548 0.94657 0.78020 0.10002 0.23265 0.22635 1.17433 0.81400 0.74995 0.54822 0.92666 0.94990 0.76070 0.07562 0.14655 0.22863 1.17426 0.81390 0.76692 0.30012 0.97263 0.71012 0.89308 0.10903 0.05729 0.18743 1.17426 0.81391 0.76795 0.27346 0.96280 0.71356 0.89887 0.10236 0.04040 0.19250 1.17439 0.81403 0.76697 0.29708 0.81130 0.96122 0.80244 -0.10202 -0.25298 0.19700 1.17430 0.81408 0.74536 0.55185 0.92828 0.91564 0.80118 0.18717 0.11646 0.26541 1.17424 0.81405 0.76805 0.27473 0.74610 0.92262 0.91188 0.05294 0.09809 0.21646 1.17425 0.81403 0.76800 0.27990 0.80290 0.86713 0.90783 0.04032 0.06970 0.21426 1.17452 0.81415 0.79587 0.21776 0.91443 0.84837 0.73790 0.04538 0.06688 0.14982 1.17415 0.81428 0.72484 0.72104 0.87789 0.94925 0.93141 0.15420 0.26523 0.20699 0.50241 0.23472 0.50241 0.23472 0.50181 0.17323 0.51628 0.21631 0.51907 0.25016 0.49733 0.19342 0.50715 0.24867 0.50311 0.23010 0.50714 0.24867 5.7840 -2.4731 0.0018 6.2905 -110.5144 -120.4630 -117.5861 -16.3177 0.0158 0.0039 5.6734 -4.2752 -1.3983 -16.3177 0.0158 0.0039 212.7479 -19.0518 -0.0135 5.7054 -84.1573 0.0656 -27.4184 5.6859 0.0339 -0.0372 -7710.4081 -1472.6997 -127.8701 -326.9896 0.5595 -47.7124 0.8247 0.2377 0.7852 -1793.9822 -1414.1007 -261.9317 0.4696 0.1788 11.5430 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 0 0 286.1602127999998 AuxInfo=1/0/N:21,17,13,12,7,20,8,16,9,10,11,14,15,18,19,1,2,3,4,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30FFFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s8;s9;s1s10;s2s11;s6s12;s13s16;s3s14;s4s15s18;s5s6;s20;s7;s7;s12;s13;s17;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.618604 0.000000 2.796275 4.842218 0.000000 4.843553 2.786200 2.787627 0.000000 8.062591 8.399141 10.172130 10.299256 0.000000 8.198318 6.944192 9.761974 9.259691 2.349725 0.000000 3.083458 4.854880 5.072591 5.713438 5.118259 5.121350 0.000000 4.498954 4.466405 6.070469 6.052090 4.261319 3.749717 1.524516 0.000000 4.778700 3.107982 5.664933 5.048744 5.346666 4.242958 2.424036 1.427911 0.000000 2.429648 3.739173 3.709361 4.210184 6.488363 6.109996 1.519061 2.374674 2.355482 0.000000 3.735128 2.440734 4.218209 3.712864 6.586396 5.690788 2.418820 2.348011 1.468995 1.430297 0.000000 5.713495 5.567235 7.459227 7.397359 2.904749 2.497783 2.630707 1.401418 2.470247 3.752262 3.685436 0.000000 6.174578 3.218575 6.810996 5.704423 5.406770 3.735200 3.761242 2.462367 1.413428 3.745137 2.628989 2.872745 0.000000 1.399325 4.219617 2.436464 3.711689 7.750517 7.497704 2.639075 3.752199 3.675785 1.394989 2.447735 5.105862 5.013791 0.000000 4.218826 1.400170 3.713079 2.430423 7.925697 6.830425 3.742796 3.730405 2.624079 2.448001 1.404404 5.021893 3.344908 2.819658 0.000000 6.921379 5.616593 8.360330 7.852959 2.993046 1.421728 3.887650 2.424479 2.823224 4.740990 4.269111 1.424447 2.468690 6.135029 5.422546 0.000000 7.103062 4.606518 8.068445 7.106334 4.394987 2.429069 4.314131 2.804027 2.425359 4.726345 3.850309 2.471441 1.407162 6.084910 4.725915 1.426104 0.000000 2.421990 3.712717 1.392030 2.421565 8.923738 8.400442 3.898000 4.748179 4.274840 2.436840 2.826221 6.147086 5.425647 1.413827 2.444469 6.991761 6.676419 0.000000 3.712109 2.418277 2.423999 1.392170 8.996063 8.106460 4.322560 4.735286 3.863503 2.818067 2.440490 6.108056 4.735125 2.442457 1.409938 6.686381 6.097117 1.410496 0.000000 8.669715 8.163216 10.532852 10.322877 1.264441 1.402041 5.612809 4.468840 5.275631 6.825057 6.654266 3.073681 5.002849 8.168049 7.899587 2.547624 3.779343 9.216899 9.094735 0.000000 10.198568 9.395637 12.027347 11.691016 2.457264 2.453155 7.139046 5.956889 6.651148 8.325245 8.071415 4.575039 6.182067 9.679634 9.260629 3.838683 4.839039 10.696974 10.505428 1.528903 0.000000 3.138109 5.567760 5.370332 6.266343 5.130410 5.427815 1.106648 2.196042 3.188592 2.186844 3.182232 3.000712 4.455283 3.009880 4.434013 4.315216 4.889767 4.321724 4.893374 5.756326 7.269330 0.000000 3.138103 5.567778 5.370336 6.266357 5.130464 5.427790 1.106648 2.196035 3.188590 2.186851 3.182239 3.000694 4.455272 3.009884 4.434024 4.315195 4.889747 4.321729 4.893384 5.756343 7.269322 1.772323 0.000000 5.931511 6.578793 7.989480 8.230318 2.183009 2.739637 2.938977 2.189689 3.471217 4.313318 4.536186 1.091365 3.963886 5.567813 5.919387 2.178756 3.455204 6.750135 6.893901 2.776747 4.297452 3.059002 3.058982 0.000000 6.680388 2.622096 6.877533 5.339199 6.438771 4.603140 4.611987 3.460737 2.188404 4.288419 2.957300 3.966125 1.093396 5.402559 3.198310 3.458489 2.174540 5.538248 4.599563 5.937688 7.005281 5.324781 5.324773 5.057211 0.000000 8.162086 5.110780 8.976344 7.770338 4.892538 2.630770 5.410763 3.901579 3.421030 5.762503 4.776711 3.460903 2.167635 7.096699 5.478651 2.185615 1.097615 7.588909 6.881769 4.029244 4.779281 5.971438 5.971419 4.353827 2.496898 0.000000 8.996344 7.132991 10.371398 9.618619 3.222249 1.023173 5.949870 4.500503 4.734206 6.800597 6.203194 3.379033 3.936253 8.195578 7.214781 2.076030 2.530945 8.989546 8.554455 2.064701 2.505941 6.305827 6.305777 3.744867 4.619086 2.281078 0.000000 10.647011 9.514846 12.367019 11.893023 3.181977 2.759010 7.585645 6.340040 6.910803 8.697348 8.347058 5.006753 6.319114 10.063244 9.474823 4.129105 4.953871 11.021736 10.753371 2.188633 1.105936 7.652934 7.857552 4.847626 7.061019 4.750278 2.558673 0.000000 10.607387 10.283993 12.612179 12.471221 2.566414 3.371399 7.612090 6.576247 7.424072 8.904273 8.797469 5.174831 7.094224 10.217445 10.047979 4.671902 5.798267 11.318257 11.237750 2.148461 1.099024 7.648920 7.648958 4.682982 7.972795 5.828588 3.575049 1.791863 0.000000 10.646911 9.514980 12.366994 11.893095 3.181876 2.759077 7.585567 6.340016 6.910856 8.697316 8.347093 5.006708 6.319241 10.063196 9.474895 4.129159 4.954017 11.021726 10.753416 2.188625 1.105937 7.857480 7.652784 4.847499 7.061190 4.750503 2.558819 1.791043 1.791858 0.000000 0.7565938 0.1341342 0.1140996 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= 217 217 217 217 217 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 10440 NPrTT= 55083 LenC2= 8610 LenP2D= 28183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1104.78177995816 -1104.71759603537 0.064183922794 -1104.99649611869 -0.278900083322 -1105.01069177471 -0.014195656016 -1105.06830822161 -0.057616446903 -1105.07243003878 -0.004121817166 -1105.07281693702 -0.000386898240 -1105.07287294513 -0.000056008111 -1105.07288385346 -0.000010908330 -1105.07287270473 0.000011148726 -1105.07287296774 -0.000000263013 -1105.07287296628 0.000000001461 -1105.07287310694 -0.000000140659 -1105.07287311550 -0.000000008561 -1105.07287311618 -0.000000000678 -1105.07287311629 -0.000000000110 -1105.07287311627 0.000000000017 -1105.07287312 17 1.101219870227e+03 -5.767751349024e+03 1.975001264528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.27559232e+00 -9.72972867e-01 7.26805796e-04 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 9 9 9 9 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.010461384 0.056492797 -0.000068398 0.004721579 -0.058760737 0.000071747 -0.050651343 0.020313134 -0.000020507 -0.043206118 -0.032231005 0.000043123 -0.020018667 0.071567518 -0.000070795 -0.001216718 0.004994640 -0.000004247 0.001703775 0.009256525 -0.000010901 -0.012788904 -0.005865542 0.000008636 -0.006899593 0.013844301 -0.000016315 0.001480100 -0.010197815 0.000012535 0.003881594 0.013831738 -0.000016867 0.006423678 0.011764773 -0.000014243 0.001312575 -0.015133011 0.000017682 0.008658622 -0.046458145 0.000056016 -0.008221795 0.045884531 -0.000055373 0.018659628 -0.001254724 -0.000001704 -0.002066762 -0.001826318 0.000001243 0.042344036 -0.010363282 0.000008555 0.040446534 0.020686925 -0.000028725 0.008789470 -0.071331946 0.000070952 0.019260203 0.004436993 -0.000004796 -0.000338039 -0.000594915 -0.001185546 -0.000337057 -0.000592117 0.001186630 -0.000606864 -0.004653131 0.000005507 -0.001793659 -0.002296697 0.000003122 0.004824641 -0.004584587 0.000005278 0.001690066 0.001633653 -0.000000348 -0.001016306 -0.004149020 0.003598452 -0.003557298 -0.000259729 -0.000000058 -0.001015992 -0.004154805 -0.003590654 0.071567518 0.019408183 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1105.09293569040 -1105.09305557924 -0.000119888831 -1105.09304224314 0.000013336091 -1105.09305866410 -0.000016420955 -1105.09311768485 -0.000059020745 -1105.09311696290 0.000000721943 -1105.09311810063 -0.000001137728 -1105.09311811931 -0.000000018676 -1105.09311816273 -0.000000043422 -1105.09311816322 -0.000000000497 -1105.09311816337 -0.000000000141 -1105.09311816341 -0.000000000048 -1105.09311816 12 1.100064102646e+03 -5.723153735707e+03 1.953332175973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=346956349. IVT= 177298 IEndB= 177298 NGot= 402653184 MDV= 61701216 LenX= 61701216 LenY= 61648791 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= 26106 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.306301 -24.306127 -24.304002 -24.302439 -18.755806 -14.061492 -10.028127 -10.026778 -10.026028 -10.022053 -10.021738 -9.975971 -9.956105 -9.954987 -9.936374 -9.936045 -9.935554 -9.929355 -9.928610 -9.919505 -9.917899 -1.146095 -1.138078 -1.130561 -1.126724 -0.969238 -0.882210 -0.848719 -0.805171 -0.761506 -0.729943 -0.707154 -0.703682 -0.671024 -0.660120 -0.618580 -0.586869 -0.575853 -0.565465 -0.544435 -0.522684 -0.510907 -0.501253 -0.488880 -0.480017 -0.469363 -0.455132 -0.448626 -0.442411 -0.425154 -0.422167 -0.416146 -0.408260 -0.402936 -0.395990 -0.390250 -0.387373 -0.387038 -0.376531 -0.369102 -0.363246 -0.362221 -0.359214 -0.349572 -0.343003 -0.337329 -0.334873 -0.321163 -0.318536 -0.290905 -0.252899 -0.246570 -0.238900 -0.220924 -0.204748 -0.089244 -0.068178 -0.054204 -0.047038 -0.046609 -0.008457 0.010465 0.030159 0.060147 0.070183 0.082852 0.087657 0.091798 0.105789 0.113371 0.114807 0.117495 0.125538 0.145947 0.147693 0.153876 0.164778 0.178453 0.187423 0.193546 0.198004 0.198755 0.211119 0.223121 0.230427 0.233255 0.237222 0.243280 0.251602 0.253126 0.258973 0.273679 0.280112 0.284570 0.286058 0.290465 0.303912 0.310772 0.316554 0.321718 0.331362 0.334272 0.335540 0.347114 0.352412 0.356009 0.357866 0.365008 0.378556 0.380246 0.384980 0.390849 0.394242 0.396809 0.414022 0.420164 0.429087 0.453007 0.456691 0.457426 0.479779 0.487722 0.490446 0.511347 0.513403 0.520012 0.533035 0.534861 0.539076 0.562808 0.574949 0.590468 0.608543 0.621535 0.622162 0.664599 0.694723 0.706807 0.713719 0.747045 0.753699 0.769574 0.795239 0.808958 0.818077 0.821679 0.846690 0.865626 0.872742 0.891018 0.905621 0.908840 0.923310 0.925893 0.931273 0.936150 0.956775 0.968341 0.991608 1.012393 1.016118 1.033896 1.039741 1.047841 1.063940 1.068292 1.090424 1.092288 1.118397 1.124672 1.140123 1.150193 1.198943 1.204605 1.208062 1.224505 1.235877 1.311457 1.376297 1.398543 1.416083 1.480261 1.669301 1.858630 1.893124 1.940964 1.978071 22.202003 22.390638 22.406606 22.480019 22.495257 22.562927 22.574817 22.595130 22.596984 22.636280 22.663815 22.701467 22.728109 22.766694 22.796936 31.475931 41.526630 52.938284 52.952020 52.975876 52.991464 37.167531 37.167532 37.167634 37.167590 29.117399 22.044704 15.955723 15.955971 15.958878 15.955261 15.955478 15.956918 15.951619 15.952433 15.952988 15.955239 15.952358 15.954575 15.954688 15.954884 15.952660 3.544423 3.631671 3.718054 3.793515 2.461160 2.099454 1.590831 1.626594 1.642518 1.912959 1.736050 1.709342 1.730128 1.675092 1.774956 1.952640 1.872704 1.562332 1.696716 2.243498 1.709269 2.663739 1.864114 2.563725 2.221263 1.622624 1.709815 1.631781 1.239688 1.396247 2.197976 1.762102 1.345092 2.607050 1.921066 3.032617 1.487011 1.665651 1.133608 2.584273 2.660408 2.422807 2.315831 2.613058 1.385979 2.803500 1.840155 1.588201 1.827581 1.856397 1.499814 1.686462 2.389538 1.656910 1.761911 1.729073 1.636074 2.003384 2.933889 1.910146 2.724287 1.244128 1.950722 1.742299 1.628887 1.267633 3.636729 1.968733 2.046860 1.498346 1.350066 1.340443 1.301077 1.157975 1.676881 1.191618 1.671348 1.995872 1.238144 1.664298 1.536462 1.654022 1.756530 1.227727 1.962752 1.198672 2.265608 1.656085 1.235720 1.797438 1.490561 1.153301 1.259375 1.451102 1.670805 1.766962 1.363045 1.790198 2.037821 2.157937 1.898422 1.337054 2.307206 1.739539 1.478494 2.345454 2.643841 2.857014 1.962634 1.396200 2.050591 1.367388 2.465781 1.973581 2.553602 1.508598 2.374763 1.547586 2.321935 1.484957 3.148075 2.441457 1.599082 2.027401 2.830099 1.761813 2.265331 2.963344 2.654413 2.722698 1.964766 2.690357 2.827350 2.738556 2.103113 2.356928 2.463723 2.953840 2.287588 2.663707 2.391479 2.349426 2.771998 2.791192 3.278870 2.971867 2.778519 3.365564 2.817361 2.833306 2.891194 2.832597 3.369755 3.016569 2.911709 2.881213 2.961374 2.898699 2.907700 2.994815 2.753666 3.105236 3.069201 2.836344 2.857956 2.995476 2.624313 3.077294 3.101309 3.005332 3.057006 3.082656 2.808224 3.027348 3.100897 2.828275 3.627622 3.069491 3.206009 3.312580 3.151941 4.957830 6.344372 6.401915 6.438832 6.474739 57.408362 57.404854 57.407048 57.405249 57.409468 57.404170 57.408258 57.390306 57.400172 57.407119 57.394083 57.394418 57.402921 57.388572 57.384225 80.072639 105.846417 135.437553 135.436901 135.433430 135.430336 1.100064102646D+03 PT1481S Thu Mar 8 08:33:22 2018 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 29 30 F F F F O N C C C C C C C C C C C C C C C H H H H H H H H H -0.140205 -0.146441 -0.131001 -0.132045 -0.219487 -0.480002 -0.674196 0.341672 0.198920 0.160034 0.151641 -0.571755 -0.374565 0.015213 0.059931 0.530554 -0.499730 0.020827 0.061681 0.234931 -0.819271 0.262873 0.262872 0.324957 0.267409 0.230773 0.309252 0.244182 0.266784 0.244189 0.00000 -14.06149 -10.02813 -10.02678 -10.02603 -10.02205 -10.02174 -9.97597 -9.95611 -9.95499 -9.93637 -9.93604 -9.93555 -9.92936 -9.92861 -9.91951 -9.91790 -1.14610 -1.13808 -1.13056 -1.12672 -0.96924 -0.88221 -0.84872 -0.80517 -0.76151 -0.72994 -0.70715 -0.70368 -0.67102 -0.66012 -0.61858 -0.58687 -0.57585 -0.56547 -0.54444 -0.52268 -0.51091 -0.50125 -0.48888 -0.48002 -0.46936 -0.45513 -0.44863 -0.44241 -0.42515 -0.42217 -0.41615 -0.40826 -0.40294 -0.39599 -0.39025 -0.38737 -0.38704 -0.37653 -0.36910 -0.36325 -0.36222 -0.35921 -0.34957 -0.34300 -0.33733 -0.33487 -0.32116 -0.31854 -0.29091 -0.25290 -0.24657 -0.23890 -0.22092 -0.20475 -0.08924 -0.06818 -0.05420 -0.04704 -0.04661 -0.00846 0.01047 0.03016 0.06015 0.07018 0.08285 0.08766 0.09180 0.10579 0.11337 0.11481 0.11750 0.12554 0.14595 0.14769 0.15388 0.16478 0.17845 0.18742 0.19355 0.19800 0.19875 0.21112 0.22312 0.23043 0.23326 0.23722 0.24328 0.25160 0.25313 0.25897 0.27368 0.28011 0.28457 0.28606 0.29046 0.30391 0.31077 0.31655 0.32172 0.33136 0.33427 0.33554 0.34711 0.35241 0.35601 0.35787 0.36501 0.37856 0.38025 0.38498 0.39085 0.39424 0.39681 0.41402 0.42016 0.42909 0.45301 0.45669 0.45743 0.47978 0.48772 0.49045 0.51135 0.51340 0.52001 0.53304 0.53486 0.53908 0.56281 0.57495 0.59047 0.60854 0.62154 0.62216 0.66460 0.69472 0.70681 0.71372 0.74705 0.75370 0.76957 0.79524 0.80896 0.81808 0.82168 0.84669 0.86563 0.87274 0.89102 0.90562 0.90884 0.92331 0.92589 0.93127 0.93615 0.95677 0.96834 0.99161 1.01239 1.01612 1.03390 1.03974 1.04784 1.06394 1.06829 1.09042 1.09229 1.11840 1.12467 1.14012 1.15019 1.19894 1.20460 1.20806 1.22451 1.23588 1.31146 1.37630 1.39854 1.41608 1.48026 1.66930 1.85863 1.89312 1.94096 1.97807 22.20200 22.39064 22.40661 22.48002 22.49526 22.56293 22.57482 22.59513 22.59698 22.63628 22.66381 22.70147 22.72811 22.76669 22.79694 31.47593 41.52663 52.93828 52.95202 52.97588 52.99146 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|29 H 1S|2S|30 H 1S|2S 1.13099 0.86130 1.02837 0.91645 1.42280 1.09077 1.40012 0.48023 0.33470 0.49762 1.13099 0.86131 1.02760 0.91787 1.42375 1.09008 1.40037 0.48611 0.33383 0.49906 1.13100 0.86128 1.03028 0.91716 1.12283 1.38530 1.40282 0.34532 0.45794 0.49561 1.13100 0.86128 1.03023 0.91714 1.21121 1.29702 1.40296 0.38254 0.42169 0.49619 1.13252 0.85919 0.97373 0.86410 1.31219 1.05304 1.01229 0.42803 0.23372 0.38583 1.15915 0.83111 0.82400 0.75128 0.96864 0.98600 1.16359 0.12860 0.15563 0.48555 1.17420 0.81414 0.72147 0.69162 0.83975 0.91926 0.94472 0.16798 0.14032 0.25015 1.17438 0.81369 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0.83949 0.72745 0.06512 0.05815 0.16303 1.17418 0.81430 0.72466 0.72750 0.86820 0.94623 0.92607 0.15562 0.26054 0.20107 0.50285 0.22976 0.50285 0.22976 0.50374 0.17209 0.51323 0.21711 0.51480 0.26036 0.49735 0.18791 0.50469 0.25634 0.50461 0.22349 0.50469 0.25634 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 29 30 F F F F O N C C C C C C C C C C C C C C C H H H H H H H H H -0.163352 -0.170970 -0.149546 -0.151265 -0.254658 -0.453548 -0.663599 0.325407 0.196599 0.169136 0.173986 -0.568855 -0.363769 0.011915 0.049487 0.531235 -0.481524 0.042838 0.084518 0.216287 -0.798373 0.267393 0.267393 0.324171 0.269655 0.224840 0.314748 0.238968 0.271903 0.238980 0.00000 2.45585867e+00 -1.08163567e+00 9.62634832e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2422 -2.7492 0.0024 6.8208 -116.3631 -122.4568 -118.1179 -18.7423 0.0202 0.0064 2.6161 -3.4775 0.8614 -18.7423 0.0202 0.0064 222.2153 -20.7820 -0.0092 8.6491 -99.1058 0.0905 -26.6784 4.8476 0.0355 -0.0375 -8128.2467 -1521.7555 -128.6458 -407.1454 0.6897 -61.9118 0.8652 0.2590 0.8101 -1880.0962 -1458.3681 -268.3897 0.5314 0.1949 7.2348 0 -1105.0931182 8.901E-9 1.865E-4 1.9450419,-2.5854698,0.6404279,-13.934407,0.0150501,0.0047437 C01 [X(C15H9F4N1O1)] 2.4558587 -1.0816357 0.0009626 @ 0.000082599 0.000080722 -0.000000243 0.000078820 -0.000052225 0.000000197 0.000479453 -0.000211466 0.000000223 0.000369814 0.000313148 -0.000000359 -0.000024549 0.000157539 0.000002436 0.000420970 0.000264281 0.000001401 0.000016073 -0.000080910 0.000000265 -0.000001162 0.000029836 0.000000121 0.000027131 -0.000012905 -0.000000026 0.000099123 0.000457161 -0.000000884 0.000174492 -0.000481579 0.000000774 -0.000056338 0.000049557 0.000000235 0.000042064 0.000034129 -0.000000366 -0.000183250 -0.000457891 0.000000449 -0.000259503 0.000426877 -0.000000436 -0.000312377 0.000036382 0.000000060 0.000049692 -0.000038210 -0.000000109 -0.000435005 0.000439812 -0.000000636 -0.000265241 -0.000536418 0.000000649 -0.000073583 -0.000620220 -0.000006910 -0.000252066 0.000096194 0.000002255 -0.000009972 -0.000012051 0.000020845 -0.000010175 -0.000012089 -0.000020958 0.000080973 -0.000010135 0.000000120 -0.000048063 0.000025427 -0.000000007 -0.000010308 0.000042148 0.000000017 -0.000067181 -0.000010770 0.000000737 0.000040276 0.000010620 -0.000033620 0.000007782 0.000062060 0.000000075 0.000039512 0.000010977 0.000033694 286.1602127999998 AuxInfo=1/0/N:21,17,13,12,7,20,8,16,9,10,11,14,15,18,19,1,2,3,4,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30FFFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s8;s9;s1s10;s2s11;s6s12;s13s16;s3s14;s4s15s18;s5s6;s20;s7;s7;s12;s13;s17;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000261768 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H9F4NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1602127999998 0 1 AuxInfo=1/0/N:21,17,13,12,7,20,8,16,9,10,11,14,15,18,19,1,2,3,4,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30FFFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s8;s9;s1s10;s2s11;s6s12;s13s16;s3s14;s4s15s18;s5s6;s20;s7;s7;s12;s13;s17;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16214.inp" -scrdir="/scratch/" chk=000261768-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 000261768 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 19 19 19 19 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000620 0.000187 0.007839 0.002005 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.055986e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1564.6642825350 228 540 228 75 75 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 30 30 30 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 0 0 286.1602127999998 AuxInfo=1/0/N:21,17,13,12,7,20,8,16,9,10,11,14,15,18,19,1,2,3,4,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30FFFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s8;s9;s1s10;s2s11;s6s12;s13s16;s3s14;s4s15s18;s5s6;s20;s7;s7;s12;s13;s17;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.618604 0.000000 2.796275 4.842219 0.000000 4.843552 2.786201 2.787627 0.000000 8.062591 8.399141 10.172130 10.299256 0.000000 8.198318 6.944192 9.761974 9.259691 2.349726 0.000000 3.083458 4.854880 5.072591 5.713438 5.118259 5.121350 0.000000 4.498954 4.466406 6.070470 6.052091 4.261318 3.749716 1.524517 0.000000 4.778700 3.107981 5.664933 5.048744 5.346667 4.242958 2.424036 1.427911 0.000000 2.429648 3.739172 3.709361 4.210183 6.488363 6.109996 1.519062 2.374675 2.355481 0.000000 3.735129 2.440734 4.218210 3.712864 6.586396 5.690787 2.418820 2.348011 1.468995 1.430297 0.000000 5.713496 5.567235 7.459227 7.397359 2.904749 2.497783 2.630707 1.401417 2.470247 3.752262 3.685436 0.000000 6.174578 3.218575 6.810997 5.704423 5.406770 3.735199 3.761243 2.462367 1.413428 3.745137 2.628989 2.872744 0.000000 1.399325 4.219617 2.436465 3.711688 7.750517 7.497704 2.639075 3.752199 3.675784 1.394989 2.447736 5.105862 5.013791 0.000000 4.218826 1.400170 3.713080 2.430423 7.925697 6.830424 3.742796 3.730405 2.624079 2.448001 1.404404 5.021893 3.344908 2.819658 0.000000 6.921379 5.616592 8.360331 7.852959 2.993046 1.421728 3.887651 2.424479 2.823225 4.740990 4.269111 1.424447 2.468690 6.135029 5.422546 0.000000 7.103063 4.606518 8.068445 7.106334 4.394987 2.429068 4.314131 2.804027 2.425359 4.726345 3.850309 2.471441 1.407162 6.084909 4.725915 1.426104 0.000000 2.421990 3.712717 1.392030 2.421565 8.923738 8.400442 3.898000 4.748180 4.274840 2.436840 2.826221 6.147085 5.425647 1.413827 2.444469 6.991761 6.676419 0.000000 3.712109 2.418278 2.424000 1.392169 8.996063 8.106460 4.322560 4.735287 3.863503 2.818066 2.440490 6.108056 4.735125 2.442457 1.409938 6.686381 6.097117 1.410496 0.000000 8.669715 8.163216 10.532853 10.322877 1.264441 1.402042 5.612809 4.468839 5.275632 6.825057 6.654266 3.073682 5.002849 8.168049 7.899588 2.547624 3.779344 9.216899 9.094736 0.000000 10.198569 9.395638 12.027348 11.691016 2.457264 2.453156 7.139047 5.956889 6.651149 8.325246 8.071415 4.575039 6.182067 9.679634 9.260630 3.838683 4.839040 10.696974 10.505428 1.528903 0.000000 3.138109 5.567760 5.370332 6.266343 5.130410 5.427815 1.106648 2.196042 3.188592 2.186844 3.182232 3.000712 4.455283 3.009880 4.434013 4.315215 4.889766 4.321724 4.893373 5.756326 7.269330 0.000000 3.138104 5.567777 5.370337 6.266357 5.130464 5.427790 1.106647 2.196035 3.188589 2.186851 3.182240 3.000694 4.455272 3.009884 4.434024 4.315194 4.889747 4.321729 4.893384 5.756343 7.269322 1.772323 0.000000 5.931512 6.578793 7.989481 8.230319 2.183009 2.739637 2.938978 2.189689 3.471217 4.313319 4.536186 1.091365 3.963886 5.567814 5.919388 2.178756 3.455204 6.750135 6.893901 2.776746 4.297451 3.059002 3.058982 0.000000 6.680388 2.622096 6.877533 5.339199 6.438772 4.603140 4.611988 3.460737 2.188404 4.288419 2.957299 3.966125 1.093397 5.402559 3.198310 3.458489 2.174540 5.538248 4.599563 5.937688 7.005282 5.324780 5.324773 5.057212 0.000000 8.162087 5.110779 8.976345 7.770338 4.892539 2.630771 5.410763 3.901579 3.421030 5.762503 4.776710 3.460903 2.167635 7.096698 5.478651 2.185615 1.097615 7.588909 6.881769 4.029245 4.779282 5.971438 5.971418 4.353828 2.496898 0.000000 8.996344 7.132991 10.371399 9.618620 3.222249 1.023173 5.949870 4.500502 4.734207 6.800597 6.203194 3.379033 3.936253 8.195578 7.214781 2.076030 2.530946 8.989546 8.554455 2.064701 2.505941 6.305827 6.305777 3.744867 4.619087 2.281079 0.000000 10.647011 9.514846 12.367020 11.893023 3.181978 2.759011 7.585646 6.340040 6.910804 8.697348 8.347058 5.006754 6.319114 10.063245 9.474824 4.129106 4.953871 11.021737 10.753372 2.188634 1.105936 7.652935 7.857552 4.847627 7.061020 4.750278 2.558673 0.000000 10.607388 10.283993 12.612180 12.471221 2.566415 3.371400 7.612091 6.576247 7.424073 8.904273 8.797469 5.174831 7.094224 10.217445 10.047979 4.671902 5.798267 11.318257 11.237750 2.148461 1.099023 7.648920 7.648958 4.682981 7.972795 5.828589 3.575048 1.791863 0.000000 10.646910 9.514980 12.366994 11.893095 3.181876 2.759076 7.585567 6.340015 6.910856 8.697315 8.347093 5.006707 6.319241 10.063196 9.474894 4.129158 4.954017 11.021726 10.753415 2.188625 1.105937 7.857480 7.652784 4.847498 7.061190 4.750504 2.558818 1.791043 1.791857 0.000000 C15H9F4NO 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 0 0 286.1602127999998 AuxInfo=1/0/N:21,17,13,12,7,20,8,16,9,10,11,14,15,18,19,1,2,3,4,6,5/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1/rA:30FFFFO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s7;s8;s7;s9s10;s8;s9;s1s10;s2s11;s6s12;s13s16;s3s14;s4s15s18;s5s6;s20;s7;s7;s12;s13;s17;s6;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7565937 0.1341342 0.1140996 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= 10440 NPrTT= 55083 LenC2= 8610 LenP2D= 28183. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 228 RedAO= T EigKep= 1.31D-04 NBF= 228 NBsUse= 228 1.00D-06 EigRej= -1.00D+00 NBFU= 228 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= 215 215 215 215 215 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -1104.80527361757 -1104.03535007563 0.769923541938 -1104.68031738787 -0.644967312236 -1105.05038832972 -0.370070941847 -1105.06980306170 -0.019414731983 -1105.09079457497 -0.020991513273 -1105.09265520901 -0.001860634042 -1105.09292129698 -0.000266087965 -1105.09303557891 -0.000114281935 -1105.09305075576 -0.000015176842 -1105.09305795631 -0.000007200552 -1105.09311802553 -0.000060069219 -1105.09311787180 0.000000153724 -1105.09311832944 -0.000000457633 -1105.09311840755 -0.000000078111 -1105.09311844224 -0.000000034692 -1105.09311844382 -0.000000001586 -1105.09311844389 -0.000000000066 -1105.09311844393 -0.000000000035 -1105.09311844 19 1.100064096037e+03 -5.723153617901e+03 1.953332120885e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=346956721. IVT= 177670 IEndB= 177670 NGot= 939524096 MDV= 598571756 LenX= 598571756 LenY= 598519331 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= 26106 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=346788232. 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= 26106 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.23D-14 1.08D-09 XBig12= 8.56D+02 2.45D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.23D-14 1.08D-09 XBig12= 1.58D+02 3.03D+00. 90 vectors produced by pass 2 Test12= 1.23D-14 1.08D-09 XBig12= 9.37D-01 9.61D-02. 90 vectors produced by pass 3 Test12= 1.23D-14 1.08D-09 XBig12= 1.00D-03 6.45D-03. 80 vectors produced by pass 4 Test12= 1.23D-14 1.08D-09 XBig12= 3.65D-07 7.13D-05. 22 vectors produced by pass 5 Test12= 1.23D-14 1.08D-09 XBig12= 4.58D-11 9.04D-07. 2 vectors produced by pass 6 Test12= 1.23D-14 1.08D-09 XBig12= 1.42D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 464 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 193.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 325.953 2.737 179.595 0.001 0.001 75.283 570.266 -1.382 422.308 0.001 0.004 116.775 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2121.200S Thu Mar 8 08:42:50 2018 -24.30630 -24.30613 -24.30400 -24.30244 -18.75581 -14.06149 -10.02813 -10.02678 -10.02603 -10.02205 -10.02174 -9.97597 -9.95610 -9.95499 -9.93637 -9.93604 -9.93555 -9.92936 -9.92861 -9.91951 -9.91790 -1.14610 -1.13808 -1.13056 -1.12672 -0.96924 -0.88221 -0.84872 -0.80517 -0.76151 -0.72994 -0.70715 -0.70368 -0.67102 -0.66012 -0.61858 -0.58687 -0.57585 -0.56547 -0.54444 -0.52268 -0.51091 -0.50125 -0.48888 -0.48002 -0.46936 -0.45513 -0.44863 -0.44241 -0.42515 -0.42217 -0.41615 -0.40826 -0.40294 -0.39599 -0.39025 -0.38737 -0.38704 -0.37653 -0.36910 -0.36325 -0.36222 -0.35921 -0.34957 -0.34300 -0.33733 -0.33487 -0.32116 -0.31854 -0.29091 -0.25290 -0.24657 -0.23890 -0.22092 -0.20475 -0.08924 -0.06818 -0.05420 -0.04704 -0.04661 -0.00846 0.01047 0.03016 0.06015 0.07018 0.08285 0.08766 0.09180 0.10579 0.11337 0.11481 0.11750 0.12554 0.14595 0.14769 0.15388 0.16478 0.17845 0.18742 0.19355 0.19800 0.19875 0.21112 0.22312 0.23043 0.23325 0.23722 0.24328 0.25160 0.25313 0.25897 0.27368 0.28011 0.28457 0.28606 0.29046 0.30391 0.31077 0.31655 0.32172 0.33136 0.33427 0.33554 0.34711 0.35241 0.35601 0.35787 0.36501 0.37856 0.38025 0.38498 0.39085 0.39424 0.39681 0.41402 0.42016 0.42909 0.45301 0.45669 0.45743 0.47978 0.48772 0.49045 0.51135 0.51340 0.52001 0.53304 0.53486 0.53908 0.56281 0.57495 0.59047 0.60854 0.62154 0.62216 0.66460 0.69472 0.70681 0.71372 0.74705 0.75370 0.76957 0.79524 0.80896 0.81808 0.82168 0.84669 0.86563 0.87274 0.89102 0.90562 0.90884 0.92331 0.92589 0.93127 0.93615 0.95677 0.96834 0.99161 1.01239 1.01612 1.03390 1.03974 1.04784 1.06394 1.06829 1.09042 1.09229 1.11840 1.12467 1.14012 1.15019 1.19894 1.20460 1.20806 1.22450 1.23588 1.31146 1.37630 1.39854 1.41608 1.48026 1.66930 1.85863 1.89312 1.94096 1.97807 22.20200 22.39064 22.40661 22.48002 22.49526 22.56293 22.57482 22.59513 22.59698 22.63628 22.66381 22.70147 22.72811 22.76669 22.79694 31.47593 41.52663 52.93828 52.95202 52.97588 52.99146 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 29 30 F F F F O N C C C C C C C C C C C C C C C H H H H H H H H H -0.163352 -0.170971 -0.149545 -0.151265 -0.254657 -0.453549 -0.663599 0.325408 0.196601 0.169138 0.173989 -0.568851 -0.363775 0.011918 0.049484 0.531232 -0.481526 0.042835 0.084519 0.216287 -0.798373 0.267394 0.267393 0.324170 0.269655 0.224840 0.314749 0.238969 0.271903 0.238980 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 F F F F O N C C C C C C C C C C C C C C C -0.163352 -0.170971 -0.149545 -0.151265 -0.254657 -0.138801 -0.128812 0.325408 0.196601 0.169138 0.173989 -0.244680 -0.094120 0.011918 0.049484 0.531232 -0.256686 0.042835 0.084519 0.216287 -0.048522 0.00000 2.45686781e+00 1.07936841e+00 1.72851772e-04 3.25953354e+02 2.73650097e+00 1.79595002e+02 6.26379401e-04 1.02914380e-03 7.52834620e+01 -71.6217 -4.4800 -3.4033 -0.0006 0.0004 0.0010 3.8331 36.7755 55.6006 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 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|A|A|A|A|A|A -71.6196 36.7716 55.5941 84.2574 86.6702 109.4734 132.3320 152.7071 154.0883 195.9748 231.5127 233.0451 256.3317 263.4954 300.5106 301.8227 305.3988 358.0389 379.9391 403.3756 410.2751 432.5009 462.5734 468.4852 542.0552 545.9326 565.8467 583.5665 609.1170 638.0765 641.0100 649.6896 662.5559 723.8765 734.5980 763.1316 771.5691 827.7467 831.4311 908.1080 917.1534 924.7993 937.7661 954.5261 968.9414 985.5809 997.8434 1032.1331 1063.9939 1103.0239 1134.5807 1155.8705 1169.8332 1213.4551 1227.2914 1252.4356 1273.0556 1285.8696 1336.2706 1371.8585 1377.6538 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