Gaussian 09 GINC-KIMIK2068 CBGUSER 000148463 EM64L-G09RevD.01 23-Jul-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 236.13609999999989 0 1 AuxInfo=1/0/N:18,14,16,13,15,12,8,7,6,17,9,10,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28OOOOO1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s6;s7;s8;s1s13;s14;s2s5s16;s3;s12;s12;s13;s14;s15;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3687.inp" -scrdir="/scratch/" chk=000148463.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 000148463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 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 0 0 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 R30 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 16 16 18 18 18 9 15 10 17 11 18 12 25 17 7 8 12 9 13 10 14 11 11 19 20 15 21 16 22 23 17 24 26 27 28 1.3629 1.3584 1.4143 1.3905 1.3618 1.4264 1.4201 0.9724 1.226 1.4089 1.4036 1.498 1.3918 1.4201 1.395 1.4545 1.3927 1.3977 1.0929 1.0962 1.3757 1.0808 1.3351 1.0817 1.0802 1.4737 1.0846 1.0954 1.0937 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 11 12 7 7 8 6 6 9 6 6 10 1 1 7 2 2 8 3 3 9 4 4 4 6 6 19 7 7 15 8 8 16 1 1 13 14 14 17 2 2 5 3 3 3 26 26 27 1 2 3 4 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 17 17 17 18 18 18 18 18 18 15 17 18 25 8 12 12 9 13 13 10 14 14 7 11 11 8 11 11 9 10 10 6 19 20 19 20 20 15 21 21 16 22 22 13 23 23 17 24 24 5 16 16 26 27 28 27 28 28 106.9074 121.9235 117.0496 107.1001 118.8274 120.1599 121.0127 118.758 135.4933 105.7488 119.8023 121.4459 118.7518 110.2086 125.5389 124.2525 120.225 116.7456 123.0293 122.3741 122.2954 115.3305 109.153 110.3599 107.6152 114.0494 110.046 105.3874 106.3955 127.8386 125.7658 120.4549 121.5361 117.9932 110.7397 115.5689 133.6914 121.9379 120.6865 117.3731 122.0506 116.7069 121.2425 111.4527 108.0443 110.2749 108.3706 110.3526 108.2411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 9 9 17 17 10 10 18 18 11 11 11 25 25 25 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 14 14 24 24 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 9 9 15 15 10 10 17 17 11 11 18 18 18 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 7 11 13 23 8 11 5 16 9 10 26 27 28 6 19 20 9 13 9 13 10 14 10 14 4 19 20 4 19 20 1 11 1 11 15 21 15 21 2 11 2 11 16 22 16 22 3 10 3 10 3 9 3 9 1 23 1 23 17 24 17 24 2 5 2 5 -0.0037 -179.9784 -0.0003 -179.9621 0.0231 -179.999 179.9957 -0.0592 -59.9998 119.9649 -38.649 -157.606 84.2754 -178.1658 55.7452 -58.7602 0.0175 -179.9677 179.994 0.0088 -0.02 179.9456 -179.9962 -0.0307 90.0011 -146.06 -27.8869 -90.023 33.9159 152.089 -179.9831 -0.008 0.0061 179.9812 179.9805 -0.1123 -0.0061 179.9012 179.9892 0.0129 0.0227 -179.9536 -179.9951 1.4794 -0.0292 -178.5547 -0.0612 179.9717 179.9675 0.0005 0.053 -179.98 -179.9699 -0.0028 0.004 179.9564 -179.9057 0.0467 -0.009 -179.4301 178.5677 -0.8534 0.0526 179.9982 179.492 -0.5624 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 155 168 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= 8256 NPrTT= 43186 LenC2= 7490 LenP2D= 25207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.72D-05 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00128 0.00360 0.00691 0.01423 0.01430 0.01550 0.01748 0.01811 0.01958 0.02010 0.02051 0.02078 0.02104 0.02137 0.02162 0.02224 0.02270 0.02313 0.02373 0.03853 0.05146 0.07010 0.07450 0.10162 0.10680 0.11508 0.13246 0.13970 0.15765 0.15905 0.16000 0.16008 0.16039 0.16141 0.16531 0.21396 0.22406 0.22532 0.23022 0.24219 0.24673 0.24923 0.24992 0.25007 0.25045 0.25333 0.28102 0.31293 0.32997 0.33431 0.33990 0.34156 0.34401 0.34442 0.35020 0.35462 0.35730 0.35901 0.35954 0.36018 0.37184 0.38450 0.40668 0.41094 0.42160 0.43063 0.43246 0.44710 0.45635 0.46168 0.48119 0.49461 0.50962 0.51474 0.52936 0.54978 0.58644 0.92081 RFO step: Lambda=-2.47535460D-07. 1 2 3 0.00118678 0.00000141 0.00000000 0.00000136 0.00000047 0.00000047 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 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 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 2.67748 2.68123 2.63955 2.75233 2.61429 2.79129 2.80519 1.87495 2.35278 2.66629 2.70042 2.85286 2.70427 2.75768 2.70813 2.74522 2.66349 2.70139 2.10126 2.09190 2.59625 2.05572 2.59869 2.06653 2.05320 2.76034 2.06534 2.08496 2.07740 2.08481 1.84198 2.13274 2.08412 1.89922 2.04094 2.11890 2.12273 2.10829 2.32933 1.84557 2.11039 2.13862 2.03411 1.91719 2.20101 2.16498 2.12511 2.01397 2.14410 2.24995 2.03567 1.99756 1.89925 1.91076 1.92744 1.92663 1.91473 1.88515 1.87326 2.22026 2.18960 2.12871 2.06066 2.09313 1.94677 2.00181 2.33459 2.13647 2.12924 2.01739 2.04333 2.00870 2.23113 1.93645 1.81704 1.93698 1.92806 1.91526 1.92842 -0.00147 3.14136 0.00183 -3.13607 -0.00257 3.13821 -3.12407 0.02351 -0.02866 3.11471 -1.05742 -3.13155 1.07682 -3.10885 1.06727 -1.00620 -0.01295 3.13191 3.09177 -0.04656 0.01724 -3.11168 -3.08739 0.06688 2.05560 -2.13031 -0.05486 -1.12460 0.97267 3.04812 -3.13850 0.00189 0.00064 3.14102 3.13917 -0.01366 0.00049 3.13084 3.12984 -0.01088 -0.02370 3.11877 -3.12476 0.05648 0.02899 -3.07296 0.00534 -3.13800 -3.13485 0.00500 -0.00121 -3.14128 3.13956 -0.00051 -0.00146 3.13549 -3.13206 0.00488 -0.00784 -3.13494 3.09338 -0.03372 -0.01832 3.13003 3.10964 -0.02519 -0.00001 -0.00005 0.00000 0.00009 0.00003 -0.00015 -0.00008 0.00002 0.00013 0.00002 -0.00005 0.00004 0.00007 0.00007 0.00009 -0.00003 0.00005 -0.00003 0.00003 0.00001 0.00001 0.00000 0.00004 0.00002 0.00001 -0.00004 0.00000 0.00004 0.00001 0.00002 0.00002 -0.00002 0.00004 0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00004 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00004 -0.00006 0.00000 0.00002 -0.00001 -0.00005 0.00001 0.00003 0.00002 0.00001 0.00004 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00033 -0.00041 0.00008 0.00025 -0.00010 -0.00050 -0.00025 -0.00003 -0.00007 0.00002 0.00004 0.00009 0.00021 -0.00001 -0.00002 0.00005 0.00005 -0.00002 0.00009 0.00005 0.00011 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00002 0.00014 0.00004 0.00000 0.00015 -0.00007 0.00031 0.00013 0.00000 -0.00021 0.00021 -0.00002 0.00010 -0.00008 0.00001 0.00002 -0.00002 -0.00003 0.00005 -0.00002 0.00007 -0.00014 0.00006 -0.00010 0.00012 -0.00002 0.00013 0.00011 0.00009 -0.00008 -0.00016 -0.00010 -0.00009 0.00017 -0.00008 0.00001 -0.00010 0.00009 0.00005 0.00022 -0.00027 0.00007 0.00000 -0.00007 -0.00006 -0.00005 0.00012 0.00003 0.00019 0.00042 -0.00029 -0.00020 -0.00012 -0.00019 -0.00028 0.00031 0.00004 -0.00038 -0.00035 0.00005 0.00008 -0.00287 -0.00250 -0.00078 -0.00055 -0.00072 0.00018 0.00013 0.00013 0.00021 0.00027 0.00001 0.00007 -0.00033 -0.00061 -0.00012 -0.00040 0.00175 0.00192 0.00165 0.00153 0.00170 0.00143 0.00006 0.00015 0.00001 0.00010 0.00012 0.00029 0.00018 0.00034 0.00015 0.00012 0.00041 0.00039 0.00011 0.00002 -0.00016 -0.00024 0.00011 -0.00025 0.00001 -0.00035 -0.00012 0.00019 -0.00010 0.00022 -0.00031 0.00004 -0.00047 -0.00012 -0.00013 -0.00017 -0.00005 -0.00009 0.00017 0.00020 0.00022 0.00024 0.00008 0.00002 -0.00005 0.00021 0.00007 -0.00020 -0.00011 0.00005 0.00014 0.00002 -0.00011 0.00011 0.00003 0.00017 0.00018 -0.00010 0.00003 -0.00005 0.00003 -0.00001 -0.00003 0.00000 0.00004 0.00004 0.00002 -0.00014 0.00000 0.00005 0.00001 0.00004 -0.00002 -0.00003 -0.00007 0.00008 0.00005 0.00003 -0.00008 -0.00004 0.00014 -0.00010 0.00003 -0.00002 -0.00001 0.00006 -0.00004 -0.00002 -0.00004 0.00014 -0.00010 -0.00013 0.00005 0.00008 -0.00007 -0.00003 0.00022 -0.00016 -0.00002 0.00006 0.00006 0.00005 -0.00011 0.00008 -0.00010 0.00002 0.00000 0.00023 -0.00024 -0.00005 0.00007 -0.00001 -0.00017 0.00005 0.00012 -0.00001 -0.00001 0.00014 0.00000 -0.00017 0.00006 0.00020 -0.00014 -0.00004 0.00003 0.00005 0.00000 -0.00012 -0.00008 0.00238 0.00214 -0.00178 -0.00177 -0.00190 -0.00039 -0.00013 -0.00033 -0.00037 -0.00035 -0.00024 -0.00022 0.00026 0.00037 0.00012 0.00023 0.00058 0.00040 0.00037 0.00072 0.00054 0.00051 -0.00027 0.00006 -0.00028 0.00005 0.00024 0.00001 0.00025 0.00003 0.00011 0.00017 0.00001 0.00007 -0.00013 -0.00017 -0.00002 -0.00006 0.00050 0.00074 0.00012 0.00035 -0.00020 -0.00040 -0.00026 -0.00046 -0.00014 -0.00022 0.00008 0.00000 -0.00001 0.00005 0.00003 0.00009 0.00006 0.00010 0.00000 0.00004 -0.00025 -0.00038 0.00003 0.00046 -0.00003 -0.00070 -0.00036 0.00002 0.00007 0.00004 -0.00007 0.00020 0.00024 0.00016 0.00016 -0.00006 0.00008 -0.00007 0.00012 0.00004 0.00007 0.00000 0.00006 0.00005 0.00002 -0.00014 0.00002 0.00019 0.00005 0.00004 0.00013 -0.00010 0.00024 0.00021 0.00005 -0.00018 0.00013 -0.00006 0.00024 -0.00018 0.00004 0.00000 -0.00003 0.00003 0.00001 -0.00004 0.00003 0.00000 -0.00004 -0.00023 0.00017 0.00006 0.00006 0.00008 0.00031 -0.00024 -0.00018 -0.00004 -0.00003 0.00022 -0.00019 0.00009 -0.00020 0.00011 0.00005 0.00046 -0.00050 0.00002 0.00006 -0.00008 -0.00023 0.00000 0.00024 0.00001 0.00018 0.00056 -0.00029 -0.00037 -0.00006 0.00001 -0.00042 0.00028 0.00007 -0.00032 -0.00036 -0.00007 -0.00001 -0.00049 -0.00036 -0.00256 -0.00232 -0.00263 -0.00021 -0.00001 -0.00020 -0.00016 -0.00008 -0.00023 -0.00015 -0.00008 -0.00024 0.00000 -0.00017 0.00233 0.00232 0.00202 0.00225 0.00224 0.00194 -0.00022 0.00020 -0.00027 0.00015 0.00037 0.00030 0.00043 0.00037 0.00026 0.00029 0.00042 0.00045 -0.00002 -0.00015 -0.00018 -0.00031 0.00062 0.00049 0.00013 0.00000 -0.00032 -0.00021 -0.00036 -0.00025 -0.00045 -0.00019 -0.00039 -0.00012 -0.00014 -0.00012 -0.00002 0.00000 0.00024 0.00030 0.00022 0.00029 2.67723 2.68085 2.63958 2.75279 2.61426 2.79059 2.80483 1.87497 2.35285 2.66633 2.70035 2.85306 2.70451 2.75783 2.70829 2.74517 2.66357 2.70132 2.10138 2.09194 2.59633 2.05572 2.59875 2.06657 2.05322 2.76019 2.06535 2.08515 2.07745 2.08485 1.84211 2.13264 2.08436 1.89943 2.04099 2.11872 2.12287 2.10823 2.32957 1.84539 2.11042 2.13862 2.03408 1.91722 2.20102 2.16494 2.12514 2.01398 2.14406 2.24972 2.03585 1.99762 1.89931 1.91084 1.92775 1.92639 1.91454 1.88511 1.87323 2.22048 2.18941 2.12880 2.06046 2.09325 1.94682 2.00227 2.33409 2.13649 2.12930 2.01731 2.04310 2.00870 2.23137 1.93646 1.81722 1.93754 1.92777 1.91489 1.92835 -0.00146 3.14094 0.00210 -3.13600 -0.00289 3.13785 -3.12414 0.02350 -0.02915 3.11435 -1.05998 -3.13387 1.07419 -3.10906 1.06727 -1.00640 -0.01311 3.13182 3.09154 -0.04672 0.01716 -3.11192 -3.08739 0.06671 2.05793 -2.12799 -0.05285 -1.12235 0.97492 3.05006 -3.13871 0.00209 0.00036 3.14117 3.13954 -0.01336 0.00092 3.13121 3.13010 -0.01058 -0.02328 3.11922 -3.12479 0.05633 0.02880 -3.07326 0.00596 -3.13751 -3.13472 0.00500 -0.00153 -3.14150 3.13921 -0.00076 -0.00190 3.13530 -3.13245 0.00476 -0.00799 -3.13506 3.09335 -0.03372 -0.01808 3.13033 3.10986 -0.02491 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000145 0.000029 0.006017 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.851584e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 2 2 3 3 4 4 5 6 6 6 7 7 8 8 9 10 12 12 13 13 14 14 15 16 16 18 18 18 9 15 10 17 11 18 12 25 17 7 8 12 9 13 10 14 11 11 19 20 15 21 16 22 23 17 24 26 27 28 1.4169 1.4188 1.3968 1.4565 1.3834 1.4771 1.4844 0.9922 1.245 1.4109 1.429 1.5097 1.431 1.4593 1.4331 1.4527 1.4095 1.4295 1.1119 1.107 1.3739 1.0878 1.3752 1.0936 1.0865 1.4607 1.0929 1.1033 1.0993 1.1032 -DE/DX = 0.0|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 9 10 11 12 7 7 8 6 6 9 6 6 10 1 1 7 2 2 8 3 3 9 4 4 4 6 6 19 7 7 15 8 8 16 1 1 13 14 14 17 2 2 5 3 3 3 26 26 27 1 2 3 4 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 17 17 17 18 18 18 18 18 18 15 17 18 25 8 12 12 9 13 13 10 14 14 7 11 11 8 11 11 9 10 10 6 19 20 19 20 20 15 21 21 16 22 22 13 23 23 17 24 24 5 16 16 26 27 28 27 28 28 105.5374 122.1968 119.4111 108.8175 116.9373 121.4042 121.6237 120.7959 133.4605 105.7434 120.9162 122.534 116.5461 109.8471 126.1086 124.0442 121.7598 115.3922 122.848 128.9129 116.6354 114.4517 108.8191 109.4787 110.4339 110.3877 109.7057 108.0113 107.33 127.2117 125.4549 121.9662 118.0671 119.9278 111.5419 114.6953 133.7623 122.4108 121.9966 115.5879 117.0743 115.0902 127.8344 110.9505 104.1087 110.981 110.4697 109.7363 110.4902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 15 9 9 17 17 10 10 18 18 11 11 11 25 25 25 8 8 12 12 7 7 12 12 7 7 7 8 8 8 6 6 13 13 6 6 9 9 6 6 14 14 6 6 10 10 1 1 7 7 2 2 8 8 7 7 21 21 8 8 22 22 14 14 24 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 9 9 15 15 10 10 17 17 11 11 18 18 18 12 12 12 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 13 13 13 13 10 10 10 10 14 14 14 14 11 11 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 7 11 13 23 8 11 5 16 9 10 26 27 28 6 19 20 9 13 9 13 10 14 10 14 4 19 20 4 19 20 1 11 1 11 15 21 15 21 2 11 2 11 16 22 16 22 3 10 3 10 3 9 3 9 1 23 1 23 17 24 17 24 2 5 2 -0.0843 179.9867 0.1047 -179.6836 -0.1473 179.8064 -178.9963 1.347 -1.6423 178.4596 -60.5858 -179.4247 61.6971 -178.1238 61.1503 -57.6513 -0.7418 179.445 177.1453 -2.668 0.9875 -178.2861 -176.8946 3.8318 117.7773 -122.0578 -3.1435 -64.435 55.73 174.6443 -179.8226 0.1081 0.0365 179.9673 179.8612 -0.7827 0.0279 179.384 179.3269 -0.6233 -1.3577 178.6922 -179.0358 3.236 1.6608 -176.0674 0.3059 -179.7941 -179.6134 0.2866 -0.0694 -179.9823 179.8837 -0.0293 -0.0834 179.6503 -179.4539 0.2798 -0.4494 -179.6188 177.2375 -1.9319 -1.0495 179.3375 178.1694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 236.13609999999989 AuxInfo=1/0/N:18,14,16,13,15,12,8,7,6,17,9,10,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28OOOOO1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s6;s7;s8;s1s13;s14;s2s5s16;s3;s12;s12;s13;s14;s15;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.838200 0.000000 2.914408 2.763985 0.000000 5.352547 5.540299 6.324305 0.000000 7.126898 2.290391 4.885517 6.853957 0.000000 3.574190 3.717432 4.216538 2.378349 5.481416 0.000000 2.259475 4.190580 3.705809 3.228296 6.272835 1.408899 0.000000 4.108570 2.435680 3.702959 3.235518 4.077869 1.403634 2.421209 0.000000 1.362930 3.643723 2.413557 4.439735 5.905125 2.410172 1.391800 2.755320 0.000000 3.656857 1.414324 2.416956 4.454081 3.576861 2.421236 2.776375 1.394956 2.357717 0.000000 2.450312 2.394354 1.361778 5.002016 4.684726 2.854766 2.461485 2.454534 1.392748 1.397654 0.000000 4.776166 4.961652 5.714487 1.420118 6.394157 1.497969 2.519838 2.526012 3.787086 3.801474 4.352723 0.000000 2.249764 5.566923 4.636919 3.729704 7.686993 2.618294 1.420101 3.814690 2.242033 4.159123 3.591615 3.188388 0.000000 5.563040 2.807058 4.867712 3.475030 3.561844 2.493165 3.768570 1.454489 4.208960 2.452214 3.761198 2.934542 5.095789 0.000000 1.358418 5.828256 4.228119 4.993849 8.078182 3.638428 2.238785 4.573438 2.186268 4.508139 3.537200 4.482284 1.375709 5.977944 0.000000 6.349449 2.438721 5.028299 4.728117 2.355645 3.703303 4.843284 2.422115 4.992444 2.803130 4.199667 4.269657 6.231831 1.335119 6.965888 0.000000 6.085620 1.390521 4.153356 5.704027 1.225980 4.255451 5.075563 2.851940 4.809110 2.452292 3.690180 5.199957 6.494011 2.456848 6.955046 1.473720 0.000000 3.082477 3.808791 1.426418 6.859902 5.800993 5.026786 4.330459 4.670366 3.016588 3.480108 2.378197 6.486214 5.021215 5.857757 4.378214 6.036813 5.148863 0.000000 5.631740 5.074173 6.243589 2.071524 6.183273 2.184666 3.395040 2.749740 4.549904 4.113707 4.903149 1.092925 4.160200 2.656263 5.426763 3.927965 5.055186 7.159426 0.000000 4.757228 5.781282 6.172957 2.039770 7.339577 2.138074 2.644122 3.382478 4.011399 4.528356 4.836627 1.096222 2.835212 3.938670 4.191842 5.265347 6.135034 6.920944 1.741264 0.000000 3.286872 6.434270 5.703986 3.565239 8.455733 3.090793 2.251188 4.440678 3.296289 5.020502 4.609162 3.145433 1.080790 5.559928 2.190602 6.794095 7.239907 6.080036 4.106990 2.497722 0.000000 6.194115 3.888209 5.850893 3.035340 4.428173 2.766406 4.165389 2.220665 4.884730 3.441320 4.663175 2.610875 5.344528 1.081681 6.402347 2.075637 3.426619 6.803258 2.049575 3.614886 5.606790 0.000000 2.068476 6.815490 4.963429 5.894199 9.085969 4.700155 3.310300 5.652635 3.181797 5.533723 4.466931 5.446955 2.261030 7.057800 1.080154 8.039993 7.985837 4.926241 6.402148 5.041418 2.755215 7.466457 0.000000 7.418684 3.407284 6.077588 5.271282 2.609675 4.595944 5.823913 3.417011 6.058389 3.887358 5.283325 4.914011 7.183162 2.106401 7.988602 1.084602 2.195005 7.067627 4.395070 5.918605 7.665882 2.396487 9.066723 0.000000 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26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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0.94515 0.91613 0.80345 0.17450 0.17300 0.10783 0.52539 0.26962 0.52467 0.26455 0.51315 0.21834 0.52078 0.22695 0.51338 0.21543 0.51329 0.22794 0.49931 0.15201 0.51683 0.26654 0.51618 0.23603 0.51729 0.24143 6.0447 4.8393 -0.0118 7.7432 -110.2842 -84.0209 -105.6802 -10.5670 0.6834 9.4842 -10.2891 15.9742 -5.6851 -10.5670 0.6834 9.4842 144.6612 63.4453 5.3046 23.2226 47.2370 5.6005 -9.6674 -16.4997 -14.1680 4.1009 -3306.1508 -1649.0468 -222.0198 -193.6178 19.7833 45.7901 18.2776 1.1067 -12.9356 -857.3656 -578.5026 -404.7977 -2.6596 -11.0399 3.1640 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 0 236.13609999999989 AuxInfo=1/0/N:18,14,16,13,15,12,8,7,6,17,9,10,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28OOOOO1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s6;s7;s8;s1s13;s14;s2s5s16;s3;s12;s12;s13;s14;s15;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900174 0.000000 3.114172 2.648799 0.000000 5.774917 5.399322 6.487768 0.000000 7.207061 2.306968 4.727746 6.628897 0.000000 3.662759 3.774887 4.321509 2.434851 5.596374 0.000000 2.330695 4.201199 3.821171 3.524249 6.329649 1.410940 0.000000 4.193827 2.472245 3.734770 3.078126 4.168267 1.429002 2.420654 0.000000 1.416861 3.646701 2.519923 4.728092 5.937194 2.471054 1.431037 2.791367 0.000000 3.745207 1.396790 2.393858 4.417575 3.592338 2.490001 2.804698 1.433083 2.387062 0.000000 2.519484 2.388928 1.383425 5.158059 4.693470 2.942803 2.508541 2.513886 1.409456 1.429514 0.000000 4.871009 5.037374 5.829670 1.484444 6.546218 1.509669 2.547484 2.565829 3.862854 3.881176 4.451594 0.000000 2.309148 5.616193 4.815718 4.194342 7.781283 2.636830 1.459300 3.849677 2.304488 4.226927 3.668944 3.210035 0.000000 5.646007 2.819913 4.841906 3.085080 3.656223 2.526909 3.779053 1.452708 4.240696 2.454571 3.797136 3.003633 5.142287 0.000000 1.418844 5.899870 4.462588 5.459555 8.178862 3.676343 2.282874 4.630127 2.257787 4.597367 3.630767 4.512734 1.373877 6.037841 0.000000 6.462943 2.461558 4.977079 4.359143 2.432039 3.784343 4.893091 2.473197 5.050941 2.823797 4.251024 4.377891 6.319889 1.375167 7.069003 0.000000 6.219199 1.456471 4.099659 5.448479 1.245035 4.356087 5.144174 2.927192 4.883925 2.498057 3.759120 5.312351 6.602211 2.485566 7.088125 1.460708 0.000000 2.880542 4.124010 1.477085 7.495508 6.139255 5.279080 4.431117 4.981971 3.000331 3.759811 2.470344 6.762586 5.045408 6.208803 4.293513 6.438726 5.571369 0.000000 5.557616 5.207497 6.266345 2.130914 6.481841 2.164509 3.285984 2.853362 4.495906 4.199479 4.929505 1.111939 3.995368 2.949447 5.261368 4.243567 5.293310 7.283285 0.000000 4.777041 5.902163 6.307148 2.139252 7.562762 2.152096 2.623866 3.467043 4.050541 4.639108 4.931532 1.106984 2.736930 4.088262 4.108136 5.460435 6.321123 7.045705 1.795277 0.000000 3.353464 6.481073 5.882513 4.071393 8.554008 3.091761 2.287587 4.464576 3.363257 5.084617 4.689300 3.141869 1.087841 5.599023 2.191989 6.875755 7.339846 6.130379 3.912895 2.337598 0.000000 6.249365 3.912405 5.832318 2.451430 4.563957 2.746916 4.140833 2.191151 4.895731 3.441380 4.690100 2.627121 5.347597 1.093559 6.418688 2.141844 3.473251 7.145804 2.427680 3.726789 5.598006 0.000000 2.117013 6.898325 5.224353 6.400164 9.193531 4.741267 3.361027 5.716178 3.256656 5.632339 4.567977 5.474766 2.265609 7.123681 1.086508 8.150447 8.129617 4.782523 6.218616 4.942669 2.758265 7.486296 0.000000 7.542776 3.437288 6.023746 4.837275 2.696535 4.686722 5.886775 3.475529 6.128086 3.915918 5.341945 5.037845 7.284391 2.162942 8.102125 1.092929 2.169598 7.493689 4.776825 6.142396 7.761668 2.500147 9.187032 0.000000 6.589350 6.326655 7.455981 0.992183 7.430447 3.295052 4.329207 3.994649 5.613796 5.370038 6.113008 2.034243 4.804433 3.849527 6.128245 5.081221 6.276666 8.443622 2.400544 2.390774 4.477274 3.025699 7.005390 5.415627 0.000000 2.633833 4.638244 2.136471 7.391689 6.708216 5.337402 4.370583 5.208655 3.003608 4.119427 2.793147 6.775426 4.808179 6.488571 3.957047 6.831482 6.071656 1.103313 7.442103 6.973494 5.862412 7.357156 4.348501 7.892474 8.330593 0.000000 3.970331 4.482931 2.044970 8.418118 6.220990 6.232277 5.480502 5.770796 4.055849 4.437018 3.322106 7.733347 6.143260 6.878309 5.376854 6.914100 5.863593 1.099313 8.208867 8.079887 7.228840 7.876105 5.808849 7.919085 9.382730 1.809450 0.000000 2.608712 4.663511 2.136790 7.684111 6.732747 5.346143 4.370930 5.229328 2.999743 4.139719 2.801116 6.767343 4.798652 6.523118 3.936184 6.867591 6.100133 1.103235 7.219928 6.935464 5.856592 7.406581 4.322249 7.936236 8.586142 1.804581 1.809611 0.000000 0.5359829 0.3937091 0.2309569 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= 195 195 195 195 195 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7450 LenP2D= 24966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -876.065373717616 -875.913315886622 0.152057830994 -876.224371697482 -0.311055810860 -876.298744241090 -0.074372543608 -876.342713501548 -0.043969260458 -876.347987877484 -0.005274375936 -876.349450212074 -0.001462334590 -876.349553218892 -0.000103006819 -876.349566394013 -0.000013175120 -876.349568245000 -0.000001850987 -876.349654652916 -0.000086407916 -876.349654771338 -0.000000118423 -876.349654877868 -0.000000106530 -876.349655001660 -0.000000123791 -876.349655043527 -0.000000041867 -876.349655044987 -0.000000001460 -876.349655045080 -0.000000000093 -876.349655045099 -0.000000000019 -876.349655045097 0.000000000002 -876.349655045 19 8.737674442548e+02 -4.656345477612e+03 1.602931218445e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.37817838e+00 1.90390998e+00 -4.64736195e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.001607070 -0.047858710 -0.000991071 0.017413042 -0.017932732 -0.000852225 -0.023206245 -0.007839654 0.020552088 -0.004502047 -0.001005839 -0.034979204 -0.026953622 -0.028206952 -0.001231763 0.008044712 0.014719393 0.004677033 -0.019582286 0.018512033 -0.001082152 0.002093704 0.026825390 0.001862509 -0.019820233 -0.005606086 -0.000288177 -0.023914842 -0.020048596 0.001858288 0.005090208 -0.000346491 -0.003389444 0.010762659 -0.005243791 0.021686438 0.024378320 0.010124220 0.001484988 0.023819440 0.004848786 -0.000863194 0.027619138 0.024117002 0.001271020 -0.020375376 -0.013572284 -0.000703658 -0.000434254 0.039788443 0.001088480 0.010594673 -0.014732672 -0.014803500 -0.010909540 -0.000434029 0.007438372 0.008612604 -0.002910746 0.009983952 0.002247036 0.003801255 -0.000518951 0.006020551 0.007207662 -0.000148362 0.004521815 0.000097788 0.000093229 -0.007524422 -0.001670738 -0.000095847 0.002874993 0.017687355 -0.006049024 0.000472208 0.003626645 -0.006620486 -0.004657775 -0.003630003 0.002099992 0.008922608 -0.000316649 -0.001479331 0.047858710 0.014214164 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -876.375393644529 -876.375411193604 -0.000017549075 -876.375410186623 0.000001006981 -876.375411459452 -0.000001272829 -876.375411494548 -0.000000035096 -876.375411532496 -0.000000037948 -876.375411534222 -0.000000001726 -876.375411534465 -0.000000000242 -876.375411534483 -0.000000000019 -876.375411534463 0.000000000021 -876.375411534 10 8.724516229328e+02 -4.611862788441e+03 1.581752878304e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 402653184 MDV= 200497129 LenX= 200497129 LenY= 200456688 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.845080 -18.816590 -18.806844 -18.776425 -18.751852 -10.026626 -9.992175 -9.987331 -9.984190 -9.978589 -9.969019 -9.952811 -9.939727 -9.939588 -9.937942 -9.935084 -9.930446 -9.927021 -1.032442 -1.010717 -0.982701 -0.940873 -0.939618 -0.808757 -0.758287 -0.747940 -0.709947 -0.697099 -0.664181 -0.620850 -0.609159 -0.594527 -0.565318 -0.538772 -0.512168 -0.503578 -0.480876 -0.470202 -0.454698 -0.437730 -0.433562 -0.432834 -0.408308 -0.406817 -0.403338 -0.402408 -0.395044 -0.381926 -0.371722 -0.363347 -0.348981 -0.345973 -0.339003 -0.314538 -0.308240 -0.297181 -0.294749 -0.285182 -0.280858 -0.248200 -0.236425 -0.225064 -0.213810 -0.191002 -0.100855 -0.065251 -0.035554 -0.011171 0.007500 0.028333 0.043907 0.057477 0.070051 0.074973 0.088303 0.097874 0.106132 0.109668 0.112630 0.126146 0.130188 0.146742 0.153497 0.163487 0.171461 0.174120 0.176306 0.186975 0.191939 0.207381 0.221428 0.223575 0.228049 0.241797 0.250217 0.256571 0.261315 0.262484 0.275803 0.281308 0.288943 0.299804 0.306228 0.308848 0.313370 0.325506 0.332863 0.338094 0.341764 0.356893 0.359924 0.367493 0.372890 0.379041 0.382872 0.388001 0.393436 0.398474 0.416934 0.423886 0.438144 0.445199 0.454149 0.473208 0.485581 0.489590 0.493132 0.516228 0.530344 0.556198 0.582377 0.598205 0.602819 0.620366 0.631916 0.646830 0.665862 0.675575 0.707267 0.732060 0.747226 0.760601 0.763790 0.780649 0.795284 0.811861 0.819101 0.842859 0.847553 0.858426 0.876753 0.886158 0.899734 0.915576 0.949407 0.951422 0.962530 0.969919 0.995151 1.025213 1.035412 1.054589 1.062055 1.083611 1.084864 1.103329 1.145078 1.150885 1.167124 1.184864 1.218835 1.243968 1.269495 1.299469 1.353458 1.381165 1.419666 1.624752 1.665585 1.732793 1.780410 1.806285 22.234242 22.437970 22.449481 22.502316 22.517739 22.553541 22.578394 22.596718 22.642818 22.689624 22.714984 22.729108 22.813111 41.456717 41.493508 41.537133 41.552666 41.559619 29.115764 29.114766 29.116092 29.119190 29.116808 15.957034 15.954726 15.954047 15.952965 15.956034 15.958653 15.958000 15.952934 15.952244 15.953813 15.953534 15.953866 15.953955 2.471994 2.489330 2.580873 2.735022 2.549857 1.659647 1.677572 1.761163 1.747479 1.864812 1.665859 1.726560 1.722947 1.768444 1.688924 1.615959 1.668958 1.477853 1.592180 1.582673 1.672763 1.606219 1.499508 1.273536 1.305845 1.499469 1.512108 1.349556 1.475678 1.441297 1.719708 2.210022 1.717199 1.448868 2.232473 1.364619 2.184169 2.122377 1.996267 2.239679 1.537522 1.541299 2.208838 2.446416 1.651697 1.926145 1.742618 1.816242 1.892643 1.692254 2.286810 1.567164 1.928033 2.045043 2.050551 1.898827 1.712898 1.612223 1.247718 1.626319 1.621808 1.830472 1.835352 1.754698 1.810091 1.579147 1.673969 1.308636 1.656801 1.607523 1.744680 1.501931 1.375472 1.797959 1.535340 1.637036 1.546277 1.642400 1.573540 1.366573 1.463851 1.847835 1.813339 1.316724 1.703622 2.120920 1.967075 1.764290 1.505828 2.128091 1.418933 1.993237 1.896170 1.473490 1.610595 1.773281 2.393095 2.166577 1.990648 1.649454 2.771154 1.569314 1.967011 2.307069 2.200582 1.624246 1.585705 1.952230 2.417876 2.862625 2.134944 2.890980 2.723864 1.767023 2.669660 2.663887 2.977957 2.642972 2.231267 2.854821 2.641096 2.387732 2.676118 2.256038 2.454139 2.656190 2.444868 2.602187 2.626904 2.850853 2.723004 2.935475 2.650049 2.740056 2.732409 2.804361 2.805722 2.803237 2.702413 2.811081 2.597843 2.704439 2.675301 2.868981 2.535408 2.723664 2.662197 2.917608 2.970908 2.986648 2.811574 2.804332 3.102952 3.213154 3.113716 2.989216 2.943566 3.109827 3.180440 4.594582 5.187687 5.344635 5.411739 5.499446 57.409383 57.408618 57.396328 57.395481 57.391014 57.409871 57.403955 57.404254 57.403886 57.396485 57.391655 57.398009 57.389238 105.853244 105.845880 105.844427 105.839783 105.840768 8.724516229328D+02 PT3586.800S 2017-07-23T01:45:52.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C C C C C H H H H H H H H H H -0.187709 -0.197378 -0.237307 -0.416293 -0.192789 0.324189 0.141565 0.352756 -0.026510 -0.007907 0.103340 -0.574088 -0.386191 -0.232001 -0.197137 -0.362191 0.107040 -0.532266 0.204985 0.210777 0.268504 0.252274 0.271183 0.258770 0.348679 0.216627 0.247791 0.241284 0.00000 -10.02663 -9.99218 -9.98733 -9.98419 -9.97859 -9.96902 -9.95281 -9.93973 -9.93959 -9.93794 -9.93508 -9.93045 -9.92702 -1.03244 -1.01072 -0.98270 -0.94087 -0.93962 -0.80876 -0.75829 -0.74794 -0.70995 -0.69710 -0.66418 -0.62085 -0.60916 -0.59453 -0.56532 -0.53877 -0.51217 -0.50358 -0.48088 -0.47020 -0.45470 -0.43773 -0.43356 -0.43283 -0.40831 -0.40682 -0.40334 -0.40241 -0.39504 -0.38193 -0.37172 -0.36335 -0.34898 -0.34597 -0.33900 -0.31454 -0.30824 -0.29718 -0.29475 -0.28518 -0.28086 -0.24820 -0.23643 -0.22506 -0.21381 -0.19100 -0.10086 -0.06525 -0.03555 -0.01117 0.00750 0.02833 0.04391 0.05748 0.07005 0.07497 0.08830 0.09787 0.10613 0.10967 0.11263 0.12615 0.13019 0.14674 0.15350 0.16349 0.17146 0.17412 0.17631 0.18697 0.19194 0.20738 0.22143 0.22357 0.22805 0.24180 0.25022 0.25657 0.26131 0.26248 0.27580 0.28131 0.28894 0.29980 0.30623 0.30885 0.31337 0.32551 0.33286 0.33809 0.34176 0.35689 0.35992 0.36749 0.37289 0.37904 0.38287 0.38800 0.39344 0.39847 0.41693 0.42389 0.43814 0.44520 0.45415 0.47321 0.48558 0.48959 0.49313 0.51623 0.53034 0.55620 0.58238 0.59820 0.60282 0.62037 0.63192 0.64683 0.66586 0.67557 0.70727 0.73206 0.74723 0.76060 0.76379 0.78065 0.79528 0.81186 0.81910 0.84286 0.84755 0.85843 0.87675 0.88616 0.89973 0.91558 0.94941 0.95142 0.96253 0.96992 0.99515 1.02521 1.03541 1.05459 1.06206 1.08361 1.08486 1.10333 1.14508 1.15088 1.16712 1.18486 1.21884 1.24397 1.26950 1.29947 1.35346 1.38117 1.41967 1.62475 1.66558 1.73279 1.78041 1.80628 22.23424 22.43797 22.44948 22.50232 22.51774 22.55354 22.57839 22.59672 22.64282 22.68962 22.71498 22.72911 22.81311 41.45672 41.49351 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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 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13239 0.85925 0.95461 0.90515 0.97956 1.18990 1.24826 0.17803 0.33887 0.46066 1.13239 0.85924 0.95506 0.89590 0.97446 1.22009 1.22478 0.13343 0.36546 0.45179 1.13233 0.85934 0.94802 0.89782 1.16293 0.96614 1.29964 0.32254 0.16392 0.46048 1.13241 0.85944 0.94786 0.92628 1.29714 0.99233 1.13094 0.51002 0.23937 0.41476 1.13255 0.85912 0.98021 0.85388 1.09465 1.25021 1.02557 0.25416 0.37729 0.36988 1.17428 0.81386 0.74598 0.41737 0.90491 0.89560 0.81132 -0.13227 -0.14918 0.20246 1.17430 0.81384 0.74904 0.48842 0.91542 0.90209 0.81425 -0.08973 -0.09561 0.23935 1.17427 0.81387 0.74746 0.46699 0.92560 0.89315 0.81699 -0.17956 -0.24741 0.22413 1.17432 0.81382 0.75840 0.38378 0.80385 0.88862 0.87836 -0.00761 0.05627 0.23292 1.17434 0.81378 0.76088 0.39249 0.77608 0.92681 0.85041 -0.01138 0.11251 0.20613 1.17431 0.81393 0.76298 0.31770 0.93299 0.78996 0.85281 0.15140 -0.02998 0.19918 1.17436 0.81413 0.73528 0.70090 0.93826 0.85032 0.81231 0.26307 0.13277 0.11486 1.17430 0.81409 0.74606 0.53208 0.89603 0.93375 0.81530 0.06722 0.14443 0.25776 1.17443 0.81393 0.76190 0.54547 0.92343 0.96447 0.71042 -0.05153 0.17413 0.22178 1.17449 0.81404 0.77574 0.47364 0.86768 0.83139 0.83199 0.10118 0.06912 0.23288 1.17434 0.81411 0.75200 0.53842 0.95600 0.88635 0.78792 0.09342 0.07346 0.25066 1.17462 0.81392 0.80169 0.25269 0.79842 0.88762 0.76260 0.05847 0.16530 0.16768 1.17436 0.81427 0.75202 0.68848 0.83784 0.81995 0.97284 0.12377 0.13124 0.19316 0.51362 0.27326 0.51890 0.26483 0.51029 0.22960 0.51215 0.20773 0.51007 0.22247 0.50903 0.24145 0.48876 0.16326 0.51182 0.25380 0.51259 0.24344 0.51190 0.25383 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C C C C C H H H H H H H H H H -0.246673 -0.212592 -0.213168 -0.450540 -0.197507 0.315664 0.088639 0.364518 0.017264 -0.002064 0.034731 -0.536255 -0.381018 -0.238442 -0.172164 -0.326685 0.117001 -0.507926 0.213125 0.216273 0.260111 0.280120 0.267459 0.249524 0.347985 0.234374 0.243973 0.234273 0.00000 2.86159268e+00 1.50136772e+00 6.79351659e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.2734 3.8161 1.7267 8.3933 -110.8326 -79.9732 -106.3172 -11.3605 -1.7582 6.6038 -11.7916 19.0678 -7.2762 -11.3605 -1.7582 6.6038 163.4996 28.8299 41.2750 37.5658 45.7616 19.6704 -2.4650 -16.4660 21.9243 6.3320 -3404.8488 -1695.2094 -179.2602 -127.3319 -29.0508 72.3517 -23.3294 5.6549 -72.2346 -899.8475 -587.7719 -439.8914 -25.8104 -7.3757 20.5523 0 -876.3754115 6.928E-9 6.242E-5 -8.7667399,14.1764272,-5.4096873,-8.4462547,-1.3071645,4.9097593 C01 [X(C13H10O5)] 2.8615927 1.5013677 0.6793517 @ 0.000019840 0.000059083 0.000026440 0.000059059 -0.000074593 -0.000023699 0.000136845 -0.000131275 -0.000030857 0.000003307 -0.000081164 0.000074786 -0.000100653 -0.000097522 -0.000022998 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AuxInfo=1/0/N:18,14,16,13,15,12,8,7,6,17,9,10,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28OOOOO1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s6;s7;s8;s1s13;s14;s2s5s16;s3;s12;s12;s13;s14;s15;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000148463 EM64L-G09RevD.01 23-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C13H10O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 236.13609999999989 0 1 AuxInfo=1/0/N:18,14,16,13,15,12,8,7,6,17,9,10,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28OOOOO1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s6;s7;s8;s1s13;s14;s2s5s16;s3;s12;s12;s13;s14;s15;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4480.inp" -scrdir="/scratch/" chk=000148463-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 000148463 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 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 12.0000000 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 0 0 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| 0.000235 0.000072 0.020380 0.005780 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.685304e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1281.2828570675 200 472 200 64 64 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 0 236.13609999999989 AuxInfo=1/0/N:18,14,16,13,15,12,8,7,6,17,9,10,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28OOOOO1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s6;s7;s8;s1s13;s14;s2s5s16;s3;s12;s12;s13;s14;s15;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.900174 0.000000 3.114172 2.648799 0.000000 5.774917 5.399322 6.487767 0.000000 7.207061 2.306968 4.727746 6.628898 0.000000 3.662758 3.774886 4.321509 2.434851 5.596374 0.000000 2.330695 4.201199 3.821171 3.524248 6.329649 1.410940 0.000000 4.193827 2.472245 3.734769 3.078126 4.168268 1.429001 2.420654 0.000000 1.416861 3.646701 2.519923 4.728092 5.937195 2.471055 1.431038 2.791368 0.000000 3.745207 1.396790 2.393858 4.417575 3.592339 2.490000 2.804698 1.433083 2.387062 0.000000 2.519484 2.388928 1.383425 5.158059 4.693470 2.942803 2.508542 2.513886 1.409456 1.429514 0.000000 4.871009 5.037374 5.829670 1.484445 6.546218 1.509669 2.547484 2.565828 3.862855 3.881176 4.451594 0.000000 2.309148 5.616193 4.815718 4.194342 7.781283 2.636831 1.459300 3.849677 2.304488 4.226927 3.668944 3.210035 0.000000 5.646008 2.819914 4.841906 3.085080 3.656223 2.526910 3.779053 1.452709 4.240697 2.454572 3.797136 3.003633 5.142288 0.000000 1.418843 5.899870 4.462588 5.459555 8.178862 3.676343 2.282875 4.630127 2.257787 4.597367 3.630768 4.512735 1.373878 6.037842 0.000000 6.462943 2.461558 4.977078 4.359143 2.432039 3.784342 4.893090 2.473196 5.050940 2.823797 4.251023 4.377890 6.319889 1.375166 7.069003 0.000000 6.219200 1.456471 4.099659 5.448479 1.245035 4.356087 5.144174 2.927193 4.883926 2.498057 3.759120 5.312350 6.602212 2.485566 7.088125 1.460708 0.000000 2.880542 4.124010 1.477086 7.495508 6.139255 5.279080 4.431117 4.981971 3.000331 3.759811 2.470344 6.762586 5.045408 6.208804 4.293513 6.438726 5.571370 0.000000 5.557616 5.207497 6.266345 2.130914 6.481841 2.164510 3.285984 2.853361 4.495907 4.199480 4.929505 1.111939 3.995368 2.949447 5.261369 4.243567 5.293310 7.283285 0.000000 4.777041 5.902163 6.307148 2.139252 7.562762 2.152097 2.623867 3.467043 4.050542 4.639108 4.931532 1.106984 2.736930 4.088263 4.108137 5.460434 6.321123 7.045705 1.795277 0.000000 3.353464 6.481072 5.882512 4.071392 8.554008 3.091761 2.287587 4.464575 3.363257 5.084616 4.689300 3.141869 1.087841 5.599023 2.191989 6.875754 7.339846 6.130378 3.912895 2.337598 0.000000 6.249364 3.912405 5.832318 2.451430 4.563958 2.746916 4.140833 2.191152 4.895731 3.441380 4.690100 2.627120 5.347597 1.093559 6.418689 2.141844 3.473252 7.145804 2.427680 3.726789 5.598005 0.000000 2.117013 6.898325 5.224353 6.400164 9.193532 4.741267 3.361028 5.716177 3.256656 5.632338 4.567977 5.474766 2.265610 7.123682 1.086508 8.150447 8.129617 4.782523 6.218616 4.942670 2.758265 7.486296 0.000000 7.542776 3.437288 6.023746 4.837275 2.696536 4.686722 5.886775 3.475529 6.128086 3.915918 5.341945 5.037845 7.284392 2.162942 8.102125 1.092930 2.169598 7.493689 4.776825 6.142396 7.761668 2.500148 9.187032 0.000000 6.589350 6.326656 7.455981 0.992184 7.430447 3.295053 4.329208 3.994649 5.613797 5.370039 6.113008 2.034244 4.804434 3.849527 6.128246 5.081221 6.276666 8.443623 2.400545 2.390775 4.477275 3.025698 7.005391 5.415627 0.000000 2.633833 4.638244 2.136470 7.391688 6.708216 5.337401 4.370583 5.208655 3.003608 4.119426 2.793147 6.775426 4.808179 6.488572 3.957047 6.831481 6.071656 1.103312 7.442103 6.973494 5.862412 7.357156 4.348501 7.892474 8.330594 0.000000 3.970331 4.482931 2.044970 8.418117 6.220990 6.232276 5.480501 5.770796 4.055848 4.437018 3.322106 7.733346 6.143259 6.878309 5.376854 6.914100 5.863593 1.099313 8.208867 8.079887 7.228840 7.876105 5.808849 7.919085 9.382730 1.809449 0.000000 2.608713 4.663511 2.136791 7.684110 6.732748 5.346143 4.370930 5.229328 2.999743 4.139719 2.801116 6.767343 4.798652 6.523119 3.936184 6.867590 6.100134 1.103236 7.219928 6.935464 5.856592 7.406581 4.322248 7.936236 8.586142 1.804581 1.809611 0.000000 C13H10O5 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 0 236.13609999999989 AuxInfo=1/0/N:18,14,16,13,15,12,8,7,6,17,9,10,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.1/rA:28OOOOO1C3C3C3C3C3C3CC3C3C3C3C3CHHHHHHHHHH/rB:;;;;;s6;s6;s1s7;s2s8;s3s9s10;s4s6;s7;s8;s1s13;s14;s2s5s16;s3;s12;s12;s13;s14;s15;s16;s4;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5359829 0.3937091 0.2309569 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= 8256 NPrTT= 43186 LenC2= 7450 LenP2D= 24966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.19D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 194 194 194 194 194 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -876.110100162025 -875.909746998869 0.200353163155 -876.252495452190 -0.342748453320 -876.226937028157 0.025558424032 -876.334958187912 -0.108021159755 -876.373789365682 -0.038831177770 -876.374834064350 -0.001044698668 -876.375286099854 -0.000452035504 -876.375333754309 -0.000047654456 -876.375339265151 -0.000005510841 -876.375405323631 -0.000066058480 -876.375404711846 0.000000611784 -876.375405684335 -0.000000972489 -876.375405752819 -0.000000068483 -876.375405851714 -0.000000098895 -876.375405855793 -0.000000004080 -876.375405856018 -0.000000000225 -876.375405856029 -0.000000000010 -876.375405856073 -0.000000000044 -876.375405856 19 8.724516794102e+02 -4.611862971768e+03 1.581753029434e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 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= 20100 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= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083695. 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= 20100 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= 1.00D-14 1.15D-09 XBig12= 8.48D+02 2.15D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.00D-14 1.15D-09 XBig12= 2.52D+02 2.67D+00. 84 vectors produced by pass 2 Test12= 1.00D-14 1.15D-09 XBig12= 2.12D+00 1.10D-01. 84 vectors produced by pass 3 Test12= 1.00D-14 1.15D-09 XBig12= 1.68D-03 3.41D-03. 72 vectors produced by pass 4 Test12= 1.00D-14 1.15D-09 XBig12= 3.22D-07 7.17D-05. 16 vectors produced by pass 5 Test12= 1.00D-14 1.15D-09 XBig12= 2.96D-11 4.70D-07. 2 vectors produced by pass 6 Test12= 1.00D-14 1.15D-09 XBig12= 7.34D-15 7.47D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 426 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 171.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 251.592 -5.647 192.020 0.786 -4.712 72.152 549.951 -31.918 405.099 2.463 -14.544 113.738 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1710S 2017-07-23T01:53:06.000+02:00 -18.84508 -18.81659 -18.80684 -18.77642 -18.75185 -10.02662 -9.99217 -9.98734 -9.98419 -9.97859 -9.96902 -9.95282 -9.93973 -9.93959 -9.93794 -9.93508 -9.93045 -9.92701 -1.03244 -1.01071 -0.98270 -0.94087 -0.93962 -0.80876 -0.75828 -0.74794 -0.70994 -0.69710 -0.66418 -0.62085 -0.60916 -0.59452 -0.56532 -0.53877 -0.51217 -0.50358 -0.48087 -0.47020 -0.45470 -0.43773 -0.43356 -0.43283 -0.40830 -0.40682 -0.40334 -0.40241 -0.39504 -0.38193 -0.37172 -0.36334 -0.34898 -0.34597 -0.33900 -0.31454 -0.30824 -0.29718 -0.29475 -0.28518 -0.28086 -0.24820 -0.23642 -0.22506 -0.21380 -0.19100 -0.10085 -0.06525 -0.03556 -0.01117 0.00750 0.02833 0.04391 0.05747 0.07004 0.07497 0.08830 0.09786 0.10613 0.10966 0.11263 0.12615 0.13019 0.14673 0.15350 0.16349 0.17146 0.17412 0.17630 0.18698 0.19194 0.20739 0.22142 0.22356 0.22801 0.24180 0.25022 0.25657 0.26132 0.26250 0.27580 0.28126 0.28893 0.29983 0.30625 0.30884 0.31337 0.32550 0.33287 0.33809 0.34173 0.35688 0.35990 0.36750 0.37291 0.37905 0.38288 0.38802 0.39343 0.39849 0.41692 0.42388 0.43815 0.44520 0.45414 0.47324 0.48557 0.48960 0.49312 0.51623 0.53037 0.55620 0.58238 0.59823 0.60282 0.62039 0.63194 0.64684 0.66585 0.67558 0.70727 0.73207 0.74723 0.76061 0.76379 0.78065 0.79531 0.81185 0.81908 0.84286 0.84756 0.85843 0.87676 0.88617 0.89972 0.91558 0.94941 0.95139 0.96255 0.96992 0.99516 1.02522 1.03538 1.05462 1.06205 1.08365 1.08488 1.10327 1.14509 1.15087 1.16712 1.18488 1.21880 1.24393 1.26948 1.29945 1.35345 1.38117 1.41967 1.62474 1.66556 1.73278 1.78046 1.80624 22.23424 22.43798 22.44948 22.50232 22.51774 22.55354 22.57839 22.59672 22.64282 22.68963 22.71499 22.72911 22.81311 41.45672 41.49351 41.53713 41.55267 41.55962 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O O C C C C C C C C C C C C C H H H H H H H H H H -0.246660 -0.212621 -0.213192 -0.450539 -0.197532 0.315958 0.088555 0.364306 0.017148 -0.002030 0.034817 -0.536317 -0.380957 -0.238401 -0.172187 -0.326734 0.117038 -0.507942 0.213141 0.216290 0.260094 0.280154 0.267467 0.249543 0.347984 0.234383 0.243962 0.234272 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 O O O O O C C C C C C C C C C C C C -0.246660 -0.212621 -0.213192 -0.102555 -0.197532 0.315958 0.088555 0.364306 0.017148 -0.002030 0.034817 -0.106887 -0.120863 0.041753 0.095280 -0.077190 0.117038 0.204675 0.00000 -2.54532844e+00 2.02121798e+00 -5.82780470e-01 2.51592451e+02 -5.64674085e+00 1.92020068e+02 7.85708936e-01 -4.71178655e+00 7.21524186e+01 -5.4633 -0.0009 -0.0009 -0.0006 3.1090 5.9364 33.6591 64.5383 68.4741 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 33.6485 64.5358 68.4715 82.8404 124.4141 160.0945 171.3682 180.2241 207.3293 222.2324 257.4884 269.8575 284.8587 300.2908 352.2634 355.0212 390.8965 399.5652 445.0046 481.1804 511.6181 560.8450 574.3004 607.0142 623.9995 655.7252 688.5254 703.5943 742.7644 755.5232 790.1564 810.4384 846.2079 849.7928 862.7614 893.8827 933.7446 951.2110 979.6165 984.5998 1006.6849 1025.7069 1045.2882 1092.7152 1109.3002 1127.2786 1137.5704 1162.8574 1182.5760 1203.8574 1212.4792 1252.1601 1304.8441 1330.2234 1365.5155 1396.7349 1411.8402 1429.2948 1441.6368 1461.2990 1464.0673 1466.7564 1485.3335 1535.4226 1582.6394 1611.8531 1619.2368 1687.4096 2941.1169 2997.0421 3011.5068 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