Gaussian 09 GINC-KIMIK2019 CBGUSER 000170155 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 287.1499095999998 0 1 AuxInfo=1/0/N:20,19,18,16,12,15,11,8,14,10,9,13,21,17,1,2,3,7,4,5,6/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31FFFOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;;s8s10;s8;s4s10;s9;s12s13;s9;s1s2s3s10;s14;s16;s18s19;s5s6s14;s7;s11;s12;s15;s16;s18;s19;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24302.inp" -scrdir="/scratch/" chk=000170155.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000170155 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 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 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 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 15 16 16 18 18 19 19 20 17 17 17 13 30 21 31 21 8 9 22 11 12 14 16 11 13 17 23 15 24 15 18 21 25 19 26 20 27 20 28 29 1.3654 1.3651 1.3642 1.3626 0.9726 1.3601 0.981 1.2335 1.4068 1.4128 1.0159 1.3966 1.3966 1.395 1.3949 1.395 1.3949 1.4932 1.0869 1.3948 1.0872 1.395 1.3949 1.4575 1.0867 1.3947 1.0865 1.395 1.0868 1.3947 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 21 8 8 9 7 7 11 7 7 14 11 11 13 8 8 10 8 8 15 4 4 10 9 9 18 12 12 13 9 9 19 1 1 1 2 2 3 14 14 20 16 16 20 18 18 19 5 5 6 4 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 31 9 22 22 11 12 12 14 16 16 13 17 17 10 23 23 15 24 24 10 15 15 18 21 21 13 25 25 19 26 26 2 3 10 3 10 10 20 27 27 20 28 28 19 29 29 6 14 14 109.0506 111.8578 132.5531 113.5873 113.8136 120.143 120.1108 119.7462 120.8892 119.118 119.9928 119.9934 119.2879 120.7186 120.1319 120.2913 119.5597 120.1277 120.5963 119.2759 120.7673 119.2347 119.998 119.9952 121.3455 118.6593 120.0028 119.223 120.7742 120.0082 121.7371 118.2374 105.1834 105.6243 113.5612 105.6366 113.5252 112.5603 119.9975 121.8339 118.1634 120.0046 120.0199 119.9748 120.0017 120.0197 119.9784 122.34 112.3585 125.3014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 9 9 22 22 8 8 22 22 7 7 12 12 7 7 11 11 7 7 16 16 7 7 14 14 13 13 17 17 11 11 17 17 11 11 11 13 13 13 8 8 24 24 4 4 10 10 9 9 21 21 9 9 18 18 9 9 26 26 14 14 27 27 16 16 28 28 4 4 5 5 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 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 13 13 21 21 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 20 10 15 6 14 11 12 11 12 14 16 14 16 10 23 10 23 15 24 15 24 18 21 18 21 19 26 19 26 8 23 8 23 4 15 4 15 1 2 3 1 2 3 13 25 13 25 12 25 12 25 20 27 20 27 5 6 5 6 20 28 20 28 19 29 19 29 18 29 18 29 179.9927 0.0121 -0.037 -179.9785 -30.0088 149.9496 152.6644 -27.3772 150.0613 -29.9551 -32.6166 147.3671 179.9612 -1.5517 0.0026 178.4897 -179.9592 -0.0194 -0.0006 179.9392 179.9694 -0.0121 -0.0141 -179.9956 -179.9721 -1.5142 0.0117 178.4696 0.0062 -178.492 179.9976 1.4994 -179.9974 -0.017 0.0113 179.9917 0.0003 120.0979 -119.956 179.9917 -59.9108 60.0353 -0.0102 179.9822 -179.9508 0.0416 179.9997 0.0074 0.019 -179.9733 0.0099 179.1679 179.9919 -0.8501 149.9286 -30.0108 -30.0532 150.0074 -0.0051 179.6937 -178.5164 1.1823 -0.0033 179.885 -179.1918 0.6964 0.0009 -179.8874 -179.698 0.4137 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 186 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9135 LenP2D= 29627. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 3.95D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00514 0.00858 0.01129 0.01637 0.01654 0.01865 0.01962 0.02035 0.02085 0.02119 0.02143 0.02146 0.02151 0.02156 0.02156 0.02157 0.02158 0.02161 0.02163 0.02176 0.02187 0.02221 0.02300 0.02769 0.04683 0.06441 0.10407 0.10691 0.15517 0.15744 0.15953 0.15989 0.15999 0.16000 0.16023 0.16026 0.16135 0.16218 0.21661 0.22009 0.22595 0.22910 0.23515 0.23845 0.24326 0.24583 0.24650 0.24968 0.24999 0.25012 0.25128 0.25344 0.27797 0.33479 0.33978 0.35142 0.35189 0.35196 0.35228 0.35268 0.35336 0.36098 0.36774 0.39026 0.41440 0.42292 0.42492 0.42514 0.44164 0.45386 0.45512 0.45806 0.46352 0.46415 0.46445 0.46525 0.46910 0.49107 0.51171 0.51554 0.51925 0.52063 0.52379 0.52833 0.53324 0.79422 0.85150 RFO step: Lambda=-8.45271397D-08. 1 2 3 0.00215453 0.00000267 0.00000000 0.00000091 0.00000014 0.00000014 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 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 2.68577 2.68054 2.67711 2.63963 1.86883 2.64184 1.87924 2.40958 2.67659 2.63339 1.96225 2.67991 2.68701 2.73815 2.70118 2.66632 2.68491 2.84129 2.06322 2.65580 2.06992 2.67318 2.69195 2.77177 2.07282 2.65110 2.06398 2.64829 2.06609 2.68491 2.07093 2.06715 1.94525 1.89087 2.25451 2.04991 1.97769 2.15601 2.05921 2.06590 2.08216 2.14386 2.05653 2.09600 2.08952 2.09756 2.11093 2.10147 2.07003 2.11062 2.08205 2.09051 2.05426 2.14848 2.08044 2.09139 2.10084 2.09085 2.10192 2.08969 2.09146 2.11009 2.09001 2.08232 1.84390 1.84588 1.95382 1.85344 1.97581 1.98007 2.11689 2.05774 2.10853 2.11596 2.07548 2.09170 2.07479 2.10456 2.10372 2.08625 1.99631 2.20061 -3.13959 -0.00052 0.00222 -3.13436 -0.58462 2.62714 2.50347 -0.56796 2.96680 -0.21412 -0.12309 2.97917 -3.10266 -0.00350 -0.03148 3.06768 3.08689 -0.05926 0.01176 -3.13438 3.14063 0.01453 0.03641 -3.08970 -3.13281 -0.03342 -0.03000 3.06939 0.02314 -3.07677 -3.13362 0.04966 -3.13860 0.00540 0.01822 -3.12096 0.00348 2.08537 -2.08399 3.12990 -1.07139 1.04243 0.01641 -3.14094 -3.12061 0.00522 3.11916 -0.00666 -0.02498 3.13238 -0.01289 3.13496 3.11330 -0.02203 -3.08511 0.06188 0.07197 -3.06423 -0.00036 3.13087 -3.09993 0.03130 -0.01787 3.13950 3.11727 -0.00854 0.02480 -3.13256 -3.10634 0.01948 0.00001 0.00002 0.00000 -0.00001 0.00000 0.00013 0.00000 -0.00010 0.00005 0.00000 -0.00003 0.00000 -0.00003 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00009 0.00006 0.00003 0.00002 -0.00008 0.00000 0.00001 0.00012 -0.00002 0.00000 0.00002 -0.00007 -0.00003 0.00002 -0.00006 0.00008 -0.00004 0.00003 0.00005 -0.00001 -0.00006 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00037 0.00028 0.00011 -0.00019 0.00015 0.00003 0.00005 -0.00003 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00012 0.00014 0.00000 -0.00001 0.00001 -0.00008 0.00005 0.00003 0.00003 -0.00008 0.00005 -0.00003 0.00003 0.00000 -0.00001 -0.00009 0.00010 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00005 -0.00002 -0.00002 0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00003 -0.00059 -0.00029 -0.00195 -0.00184 -0.00150 -0.00139 0.00064 0.00078 0.00020 0.00034 0.00010 0.00035 0.00000 0.00024 -0.00020 -0.00022 -0.00008 -0.00010 0.00016 -0.00007 0.00003 -0.00021 -0.00019 -0.00016 -0.00005 -0.00001 0.00008 -0.00016 0.00005 -0.00018 -0.00002 -0.00006 0.00000 -0.00004 -0.00010 -0.00012 -0.00011 -0.00012 -0.00014 -0.00014 0.00010 0.00005 0.00012 0.00007 -0.00007 -0.00002 -0.00002 0.00002 0.00003 0.00002 0.00026 0.00026 -0.00101 -0.00069 -0.00124 -0.00092 0.00002 -0.00007 -0.00001 -0.00010 -0.00006 -0.00028 -0.00006 -0.00028 0.00004 0.00026 0.00013 0.00035 0.00002 0.00004 -0.00002 -0.00004 -0.00001 0.00025 0.00000 -0.00009 0.00010 -0.00001 -0.00006 -0.00001 -0.00008 -0.00001 0.00004 0.00002 0.00002 -0.00003 -0.00001 0.00006 -0.00001 0.00000 0.00005 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00005 -0.00007 -0.00011 0.00002 0.00009 -0.00020 0.00010 0.00010 0.00002 -0.00005 0.00005 -0.00009 0.00011 -0.00002 -0.00001 -0.00003 0.00004 -0.00007 0.00002 0.00005 -0.00007 -0.00001 0.00008 -0.00007 0.00003 0.00004 -0.00002 -0.00004 0.00006 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00010 -0.00009 -0.00001 0.00000 0.00004 -0.00002 -0.00002 -0.00002 0.00003 -0.00001 0.00001 0.00002 -0.00003 -0.00011 -0.00001 0.00012 0.00010 0.00007 0.00030 0.00013 -0.00142 -0.00143 -0.00149 -0.00150 0.00015 0.00050 0.00023 0.00058 0.00007 0.00012 0.00008 0.00013 -0.00009 -0.00013 -0.00009 -0.00013 0.00015 0.00012 -0.00018 -0.00021 -0.00017 0.00004 0.00018 0.00038 0.00001 -0.00004 -0.00001 -0.00006 -0.00013 -0.00010 -0.00011 -0.00008 0.00008 0.00012 -0.00001 0.00006 0.00010 -0.00003 0.00000 0.00002 0.00005 0.00006 0.00013 0.00011 0.00009 0.00008 -0.00001 0.00011 0.00002 0.00014 0.00038 0.00019 0.00035 0.00016 0.00002 0.00011 -0.00019 -0.00010 0.00021 0.00022 0.00008 0.00010 -0.00021 -0.00023 -0.00030 -0.00032 0.00005 0.00013 0.00004 -0.00001 0.00001 0.00017 0.00000 -0.00007 0.00023 -0.00003 -0.00006 0.00000 -0.00016 -0.00004 0.00006 -0.00004 0.00011 -0.00007 0.00001 0.00011 -0.00001 -0.00006 0.00004 0.00000 -0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 -0.00004 -0.00048 0.00030 0.00020 -0.00039 0.00025 0.00014 0.00007 -0.00008 0.00003 -0.00012 0.00013 -0.00001 -0.00001 -0.00016 0.00018 -0.00007 0.00001 0.00006 -0.00015 0.00003 0.00012 -0.00004 -0.00005 0.00009 -0.00005 -0.00001 0.00006 0.00000 -0.00008 0.00009 -0.00004 -0.00001 0.00011 -0.00012 -0.00001 0.00004 0.00002 -0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00002 -0.00002 -0.00008 0.00000 0.00008 0.00009 0.00010 -0.00029 -0.00016 -0.00337 -0.00327 -0.00299 -0.00289 0.00079 0.00128 0.00042 0.00092 0.00017 0.00047 0.00007 0.00037 -0.00029 -0.00035 -0.00017 -0.00023 0.00031 0.00004 -0.00016 -0.00042 -0.00036 -0.00012 0.00013 0.00037 0.00009 -0.00020 0.00004 -0.00025 -0.00016 -0.00016 -0.00011 -0.00012 -0.00002 0.00001 -0.00012 -0.00007 -0.00004 -0.00017 0.00010 0.00007 0.00016 0.00013 0.00006 0.00009 0.00007 0.00010 0.00002 0.00013 0.00028 0.00040 -0.00063 -0.00050 -0.00090 -0.00076 0.00004 0.00003 -0.00020 -0.00020 0.00015 -0.00006 0.00003 -0.00018 -0.00018 0.00003 -0.00017 0.00003 2.68581 2.68067 2.67715 2.63962 1.86884 2.64201 1.87924 2.40951 2.67682 2.63336 1.96219 2.67991 2.68686 2.73810 2.70124 2.66628 2.68502 2.84122 2.06323 2.65591 2.06990 2.67312 2.69199 2.77177 2.07280 2.65105 2.06401 2.64829 2.06608 2.68493 2.07093 2.06715 1.94528 1.89083 2.25403 2.05021 1.97788 2.15562 2.05946 2.06604 2.08223 2.14377 2.05656 2.09589 2.08965 2.09754 2.11092 2.10131 2.07021 2.11055 2.08206 2.09057 2.05411 2.14852 2.08055 2.09135 2.10079 2.09094 2.10187 2.08968 2.09152 2.11009 2.08993 2.08241 1.84387 1.84587 1.95393 1.85333 1.97580 1.98012 2.11691 2.05770 2.10856 2.11594 2.07550 2.09169 2.07480 2.10458 2.10370 2.08617 1.99631 2.20069 -3.13950 -0.00041 0.00193 -3.13453 -0.58799 2.62387 2.50048 -0.57085 2.96759 -0.21284 -0.12267 2.98009 -3.10249 -0.00303 -0.03141 3.06805 3.08660 -0.05961 0.01159 -3.13462 3.14094 0.01457 0.03625 -3.09012 -3.13317 -0.03354 -0.02987 3.06976 0.02323 -3.07697 -3.13357 0.04942 -3.13876 0.00524 0.01811 -3.12108 0.00346 2.08538 -2.08411 3.12983 -1.07143 1.04226 0.01650 -3.14088 -3.12045 0.00536 3.11922 -0.00657 -0.02491 3.13248 -0.01287 3.13510 3.11358 -0.02163 -3.08574 0.06138 0.07107 -3.06499 -0.00032 3.13091 -3.10013 0.03110 -0.01773 3.13944 3.11730 -0.00872 0.02462 -3.13253 -3.10651 0.01952 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000126 0.000016 0.007983 0.002154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.934330e-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 R31 R32 1 2 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 14 14 15 16 16 18 18 19 19 20 17 17 17 13 30 21 31 21 8 9 22 11 12 14 16 11 13 17 23 15 24 15 18 21 25 19 26 20 27 20 28 29 1.4212 1.4185 1.4167 1.3968 0.9889 1.398 0.9945 1.2751 1.4164 1.3935 1.0384 1.4181 1.4219 1.449 1.4294 1.411 1.4208 1.5035 1.0918 1.4054 1.0954 1.4146 1.4245 1.4668 1.0969 1.4029 1.0922 1.4014 1.0933 1.4208 1.0959 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 21 8 8 9 7 7 11 7 7 14 11 11 13 8 8 10 8 8 15 4 4 10 9 9 18 12 12 13 9 9 19 1 1 1 2 2 3 14 14 20 16 16 20 18 18 19 5 5 6 4 5 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 30 31 9 22 22 11 12 12 14 16 16 13 17 17 10 23 23 15 24 24 10 15 15 18 21 21 13 25 25 19 26 26 2 3 10 3 10 10 20 27 27 20 28 28 19 29 29 6 14 14 111.4546 108.3388 129.174 117.4515 113.3131 123.5303 117.9841 118.3676 119.2988 122.8339 117.8305 120.0922 119.7209 120.1812 120.9475 120.4051 118.6039 120.9295 119.2928 119.7772 117.7006 123.099 119.2002 119.8279 120.3691 119.7971 120.4312 119.7306 119.8321 120.8992 119.7488 119.3084 105.6479 105.7612 111.9458 106.1944 113.2056 113.4498 121.2891 117.9 120.81 121.2354 118.9165 119.8455 118.8767 120.5826 120.5345 119.5331 114.3802 126.0859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D66 D67 D68 D69 30 30 31 31 9 9 22 22 8 8 22 22 7 7 12 12 7 7 11 11 7 7 16 16 7 7 14 14 13 13 17 17 11 11 17 17 11 11 11 13 13 13 8 8 24 24 4 4 10 10 9 9 21 21 9 9 18 18 9 9 26 26 14 14 27 27 16 16 28 4 4 5 5 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 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 13 13 21 21 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 21 21 21 21 19 19 19 19 20 20 20 20 20 20 20 10 15 6 14 11 12 11 12 14 16 14 16 10 23 10 23 15 24 15 24 18 21 18 21 19 26 19 26 8 23 8 23 4 15 4 15 1 2 3 1 2 3 13 25 13 25 12 25 12 25 20 27 20 27 5 6 5 6 20 28 20 28 19 29 19 29 18 29 18 -179.8853 -0.0295 0.127 -179.5859 -33.4963 150.5239 143.438 -32.5417 169.985 -12.2684 -7.0528 170.6938 -177.7691 -0.2004 -1.8038 175.765 176.8657 -3.3952 0.674 -179.587 179.9449 0.8324 2.0859 -177.0266 -179.4965 -1.9146 -1.7187 175.8632 1.3256 -176.2861 -179.543 2.8454 -179.8288 0.3096 1.0438 -178.8178 0.1994 119.4832 -119.4037 179.3301 -61.3862 59.7269 0.9399 -179.9629 -178.7978 0.2994 178.7149 -0.3813 -1.4313 179.4724 -0.7387 179.6201 178.3789 -1.2623 -176.7636 3.5455 4.1236 -175.5673 -0.0206 179.3859 -177.6129 1.7935 -1.0241 179.8799 178.6066 -0.4894 1.4208 -179.4827 -177.9802 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 287.1499095999998 AuxInfo=1/0/N:20,19,18,16,12,15,11,8,14,10,9,13,21,17,1,2,3,7,4,5,6/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31FFFOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;;s8s10;s8;s4s10;s9;s12s13;s9;s1s2s3s10;s14;s16;s18s19;s5s6s14;s7;s11;s12;s15;s16;s18;s19;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.168905 0.000000 2.174510 2.174485 0.000000 4.209774 2.951625 2.938606 0.000000 8.242901 9.641230 9.322163 9.561028 0.000000 6.726207 8.046093 7.433673 7.647072 2.272917 0.000000 4.956884 5.815651 5.800511 5.562637 4.126705 2.779562 0.000000 4.117897 4.647605 4.631096 4.155872 5.476571 3.835775 1.406776 0.000000 5.157187 6.285453 6.451032 6.603127 3.590008 2.956751 1.412846 2.581359 0.000000 2.392445 2.391747 2.377726 2.397250 7.617161 5.848195 3.705352 2.419205 4.499173 0.000000 2.721620 3.460552 3.447102 3.665978 6.268981 4.626550 2.429571 1.396627 3.122561 1.394976 0.000000 4.979511 4.991870 4.973099 3.653967 6.283337 4.567478 2.429182 1.396632 3.755137 2.789852 2.415934 0.000000 3.684642 3.010893 2.993971 1.362595 8.213989 6.350279 4.200136 2.793360 5.259578 1.394852 2.415982 2.416072 0.000000 6.165514 7.523072 7.487525 7.840255 2.341406 2.392403 2.442504 3.761101 1.395003 5.709887 4.315816 4.867452 6.490206 0.000000 4.807582 4.320281 4.301626 2.378960 7.628783 5.801389 3.704881 2.418989 4.958977 2.416075 2.789669 1.394781 1.395020 6.137302 0.000000 4.786623 5.804595 6.385103 6.628919 4.713334 4.329449 2.420722 3.103286 1.394903 4.479660 3.235106 4.292357 5.370943 2.416042 5.293794 0.000000 1.365374 1.365120 1.364166 2.856880 8.609337 6.898470 4.921749 3.780291 5.457633 1.493198 2.492705 4.282974 2.510602 6.601876 3.789549 5.215313 0.000000 6.763528 8.238350 8.346438 8.926137 2.721232 3.564773 3.714612 4.959213 2.416079 6.692243 5.311921 6.132206 7.600236 1.394913 7.360112 2.789658 7.402441 0.000000 5.535593 6.705686 7.373456 7.883324 4.913030 5.072159 3.700202 4.480746 2.415959 5.678849 4.478291 5.686345 6.669786 2.789771 6.672861 1.394692 6.197555 2.415948 0.000000 6.485247 7.877382 8.295400 8.944975 4.090721 4.765475 4.202486 5.249637 2.789754 6.678920 5.378655 6.474899 7.677478 2.416095 7.589485 2.415726 7.225435 1.394989 1.394683 0.000000 6.951620 8.322431 7.970961 8.235059 1.360067 1.233490 2.878693 4.182232 2.487096 6.270943 4.932657 5.069492 6.892318 1.457489 6.378945 3.760565 7.268570 2.453605 4.246997 3.738605 0.000000 5.858863 6.656890 6.499155 6.038831 3.715917 2.302656 1.015902 2.038336 2.046275 4.428071 3.262912 2.578501 4.699801 2.621090 3.950686 3.242755 5.731473 3.985004 4.418643 4.712466 2.572001 0.000000 2.337713 3.685511 3.661862 4.543533 6.014927 4.561281 2.665968 2.159439 2.872884 2.150163 1.086877 3.403579 3.397852 3.934489 3.876322 2.820682 2.685616 4.733845 3.858060 4.702195 4.709738 3.599598 0.000000 6.039609 6.049437 6.030422 4.523670 6.052549 4.471079 2.670572 2.162918 4.002952 3.876968 3.405995 1.087178 3.396388 4.956667 2.147192 4.701089 5.370122 6.259980 6.059475 6.727633 4.973904 2.424813 4.309364 0.000000 5.788886 5.057549 5.039075 2.628956 8.342782 6.520974 4.573207 3.398181 5.873811 3.406043 3.876327 2.146253 2.162964 7.013059 1.086729 6.245906 4.671174 8.268631 7.628650 8.536717 7.151472 4.653912 4.962979 2.456981 0.000000 4.299044 4.983332 5.841934 5.882232 5.684358 5.055790 2.672138 2.868122 2.172679 3.863783 2.826735 3.926165 4.702153 3.411902 4.727783 1.086461 4.577619 3.875549 2.135275 3.387962 4.655607 3.580884 2.595872 4.460384 5.667117 0.000000 7.668188 9.240249 9.229806 9.900187 2.455502 3.847139 4.611905 5.900105 3.412974 7.664010 6.280408 7.039139 8.569446 2.173998 8.297010 3.876023 8.353794 1.086830 3.388061 2.135034 2.690828 4.734524 5.682045 7.097719 9.184645 4.961660 0.000000 5.658986 6.684606 7.613517 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|31 H 1S|2S 1.13096 0.86127 1.02784 0.90137 1.32598 1.24550 1.36692 0.43622 0.38857 0.46940 1.13098 0.86126 1.02888 0.90364 1.29772 1.34375 1.29308 0.41688 0.45235 0.41451 1.13098 0.86126 1.02904 0.90360 1.30167 1.39909 1.23381 0.41869 0.48077 0.38267 1.13223 0.85948 0.94721 0.88302 1.05020 1.16181 1.27364 0.27528 0.34296 0.46690 1.13228 0.85945 0.95067 0.87086 1.08850 1.15260 1.23760 0.28547 0.36821 0.46267 1.13248 0.85920 0.97076 0.85655 1.21131 1.13861 1.04782 0.36913 0.31988 0.34175 1.15899 0.83124 0.80687 0.76243 0.95030 0.98070 1.22021 0.12888 0.18241 0.49152 1.17430 0.81409 0.76382 0.27124 0.82847 0.93164 0.84965 -0.08525 -0.14786 0.04853 1.17434 0.81389 0.76548 0.31753 0.87854 0.87135 0.84550 -0.04613 0.01489 0.06996 1.17416 0.81397 0.74884 0.39793 0.93171 0.87583 0.86872 -0.13135 -0.01779 0.17964 1.17427 0.81395 0.74756 0.57503 0.92047 0.92246 0.81077 0.14622 0.21145 0.22056 1.17431 0.81406 0.74981 0.54312 0.92767 0.90772 0.80905 0.15288 0.16106 0.21176 1.17432 0.81387 0.77393 0.28069 0.78205 0.93878 0.86173 0.02595 -0.01211 0.13491 1.17417 0.81388 0.75097 0.39922 0.93047 0.90066 0.85003 -0.06594 -0.00507 0.14433 1.17428 0.81410 0.74635 0.52087 0.92861 0.89594 0.83473 0.11511 0.12916 0.23303 1.17429 0.81405 0.75169 0.50893 0.93013 0.90131 0.82327 0.18953 0.06661 0.21633 1.17469 0.81376 0.81933 0.27398 0.76943 0.83648 0.75110 0.10106 0.10479 0.08597 1.17437 0.81397 0.75674 0.54341 0.92032 0.90353 0.80063 0.16732 0.01772 0.20759 1.17441 0.81408 0.75956 0.51828 0.89920 0.91820 0.79842 0.00557 0.14068 0.19475 1.17434 0.81415 0.75249 0.51431 0.90561 0.91571 0.81628 0.08079 0.11226 0.16394 1.17452 0.81379 0.80539 0.20812 0.80364 0.88990 0.79725 0.09116 0.17153 0.16924 0.49766 0.18843 0.51277 0.18482 0.51764 0.23538 0.51722 0.25354 0.51723 0.21108 0.51570 0.21623 0.51954 0.23982 0.51937 0.24113 0.49202 0.14561 0.47712 0.13814 -3.4504 3.4660 -3.2146 5.8525 -114.2214 -104.6750 -121.3910 14.3717 -11.9123 -3.6136 -0.7923 8.7541 -7.9618 14.3717 -11.9123 -3.6136 -89.7937 18.6378 8.2332 -8.8496 90.2302 0.8006 4.5219 0.0635 -28.4867 -25.1836 -6484.0446 -1554.2137 -642.6628 122.6566 -363.9421 41.7014 -14.7795 -6.1575 -3.5856 -1089.6363 -1211.4036 -364.7937 2.9665 -40.2686 -6.7498 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 0 287.1499095999998 AuxInfo=1/0/N:20,19,18,16,12,15,11,8,14,10,9,13,21,17,1,2,3,7,4,5,6/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31FFFOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;;s8s10;s8;s4s10;s9;s12s13;s9;s1s2s3s10;s14;s16;s18s19;s5s6s14;s7;s11;s12;s15;s16;s18;s19;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262644 0.000000 2.262892 2.267136 0.000000 4.235009 2.930819 2.924427 0.000000 8.617628 10.002493 9.757292 9.850579 0.000000 7.455131 8.530926 8.193813 7.889844 2.310335 0.000000 5.038611 5.942583 5.930587 5.663521 4.262470 2.661418 0.000000 4.152486 4.726159 4.733016 4.248536 5.654037 3.879003 1.416391 0.000000 5.217304 6.388053 6.565468 6.666041 3.751166 2.959340 1.393531 2.538047 0.000000 2.424425 2.439972 2.441893 2.411410 7.915991 6.240352 3.778340 2.461690 4.539873 0.000000 2.735806 3.521678 3.522727 3.708672 6.556959 5.022990 2.497272 1.418147 3.149762 1.410956 0.000000 5.025165 5.060348 5.055020 3.744396 6.402056 4.328926 2.432695 1.421906 3.726923 2.819885 2.439081 0.000000 3.747151 3.063469 3.053750 1.396832 8.462609 6.528049 4.267150 2.852787 5.296698 1.420795 2.453511 2.447463 0.000000 6.478809 7.802427 7.845984 8.023419 2.408042 2.445486 2.453091 3.810369 1.448965 5.917840 4.515590 4.858701 6.638945 0.000000 4.867621 4.389605 4.371363 2.471896 7.779181 5.684707 3.730780 2.459908 4.956442 2.445560 2.818405 1.405388 1.414587 6.179741 0.000000 4.628550 5.800817 6.339232 6.669160 4.871358 4.379763 2.478945 3.074804 1.429401 4.436287 3.156267 4.354407 5.402274 2.465067 5.359814 0.000000 1.421246 1.418479 1.416663 2.826797 8.976377 7.490856 5.018026 3.832426 5.534187 1.503544 2.520904 4.323380 2.535196 6.892647 3.826462 5.149102 0.000000 7.073478 8.527104 8.709895 9.120836 2.753456 3.699941 3.751039 5.014916 2.486380 6.902960 5.503125 6.152169 7.764794 1.424519 7.429225 2.825350 7.698281 0.000000 5.449901 6.761581 7.391453 7.956645 5.023930 5.156865 3.752398 4.472708 2.463916 5.688836 4.458354 5.749129 6.736622 2.827602 6.753578 1.402900 6.199051 2.430175 0.000000 6.639755 8.087590 8.520904 9.106194 4.154147 4.899935 4.266814 5.295111 2.873722 6.820850 5.494471 6.537755 7.821251 2.463099 7.688569 2.460483 7.412275 1.401417 1.420792 0.000000 7.424488 8.688781 8.490025 8.466692 1.398003 1.275095 2.872952 4.263161 2.529788 6.563694 5.220745 5.019927 7.075972 1.466758 6.396582 3.815970 7.681354 2.501445 4.293721 3.795167 0.000000 5.930628 6.805638 6.612540 6.178858 3.754212 1.785034 1.038377 2.107228 2.040951 4.518140 3.342226 2.653348 4.798487 2.536190 4.025458 3.356515 5.829363 3.953538 4.501277 4.756361 2.378944 0.000000 2.318418 3.742766 3.713190 4.567903 6.373402 5.177949 2.763466 2.184136 2.951884 2.158209 1.091807 3.435829 3.432675 4.239638 3.908671 2.691639 2.702058 5.020488 3.814489 4.861551 5.134706 3.682356 0.000000 6.088606 6.124529 6.121035 4.635534 6.073833 3.900290 2.639831 2.178461 3.946202 3.915217 3.432093 1.095353 3.437605 4.845196 2.168855 4.791699 5.418724 6.191947 6.131526 6.749688 4.750745 2.480153 4.344848 0.000000 5.858884 5.127708 5.102946 2.731808 8.457751 6.268043 4.601064 3.449920 5.876119 3.441555 3.915265 2.169622 2.178985 7.025480 1.096887 6.349472 4.711099 8.314452 7.740262 8.639188 7.102868 4.733710 5.005347 2.493349 0.000000 3.868579 4.801678 5.580850 5.838575 5.861509 5.074279 2.736234 2.798563 2.187567 3.662062 2.570236 4.012024 4.657522 3.460617 4.793588 1.092212 4.295657 3.916469 2.158975 3.441929 4.707758 3.742921 2.194774 4.627135 5.801040 0.000000 8.088767 9.596628 9.690586 10.113029 2.344364 3.956487 4.614185 5.946971 3.464325 7.916008 6.507788 7.016227 8.743210 2.163835 8.336020 3.918408 8.728667 1.093326 3.431472 2.174603 2.682683 4.629020 6.034503 6.950853 9.180240 5.009423 0.000000 5.414204 6.642504 7.504154 8.192326 6.090345 6.233460 4.633060 5.136252 3.448125 5.967520 4.895639 6.396345 7.079318 3.923262 7.257892 2.157752 6.263396 3.424352 1.095890 2.183890 5.389102 5.465868 4.189732 6.872921 8.255505 2.467640 4.342333 0.000000 7.397655 8.887523 9.383094 10.090864 4.782836 5.848574 5.360689 6.370001 3.967561 7.787848 6.495247 7.619379 8.834758 3.455379 8.750632 3.449450 8.271867 2.172665 2.189628 1.093888 4.672943 5.831707 5.795513 7.831263 9.706746 4.340095 2.517972 2.522014 0.000000 5.215799 3.848232 3.835470 0.988943 10.247177 8.176805 6.114066 4.726938 7.217699 3.255290 4.434469 3.939789 1.984861 8.536409 2.544836 7.330866 3.812942 9.699727 8.655461 9.766738 8.862812 6.511865 5.378114 4.659694 2.381098 6.535436 10.665173 8.938335 10.776495 0.000000 9.250125 10.579639 10.214283 10.182185 0.994450 2.345267 4.741343 6.080098 4.474880 8.385397 7.079066 6.660088 8.811218 3.250140 8.023592 5.702296 9.513249 3.742083 5.966632 5.143465 1.954018 4.049673 6.996137 6.213498 8.608931 6.640555 3.309854 7.043985 5.772736 10.507076 0.000000 0.5766938 0.1520903 0.1294526 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= 225 225 225 225 225 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10731 NPrTT= 56416 LenC2= 9050 LenP2D= 29282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.56D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1117.78072128161 -1117.90810884909 -0.127387567475 -1118.03381054634 -0.125701697252 -1116.96288664712 1.070923899217 -1118.03511433946 -1.072227692339 -1118.15223996992 -0.117125630457 -1118.15346699610 -0.001227026188 -1118.15384701869 -0.000380022583 -1118.15391096376 -0.000063945068 -1118.15392692058 -0.000015956819 -1118.15399467264 -0.000067752068 -1118.15399473802 -0.000000065375 -1118.15399500220 -0.000000264178 -1118.15399511983 -0.000000117631 -1118.15399516216 -0.000000042327 -1118.15399516308 -0.000000000924 -1118.15399516318 -0.000000000099 -1118.15399516316 0.000000000021 -1118.15399516 18 1.114563711750e+03 -5.912850524272e+03 2.036662941706e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.35750043e+00 1.36363462e+00 -1.26470410e+00 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 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.031076565 -0.027891703 0.014761085 0.025503692 -0.017537411 -0.034277125 0.025720164 0.016957905 0.034898186 0.025176813 -0.014790661 0.007351795 -0.030778990 -0.004847418 -0.005243129 0.021069122 0.032003545 0.017971597 -0.013076690 0.014180619 -0.007672674 -0.022761806 -0.016992440 -0.001873238 0.042858349 0.012817173 0.000781381 -0.002849318 -0.013024577 0.004207120 0.002613874 -0.007571342 0.003776106 0.003044258 0.012933613 -0.005598926 -0.004664425 0.008992801 -0.005028430 -0.018301321 0.004744348 0.004113480 -0.012441797 0.006476306 -0.000741069 0.005932043 -0.018256348 -0.008687024 -0.010331191 0.022249866 -0.010163273 -0.011034300 -0.014357111 -0.004344604 0.006617487 -0.004662948 -0.004830899 -0.012576127 -0.009156409 0.003622830 0.005247175 -0.013254528 -0.005996189 -0.001764279 0.005609097 0.006922108 -0.001756811 -0.002817876 0.001488082 -0.004173622 0.003304401 -0.002601228 0.004444082 0.005093965 -0.002509501 0.005359397 0.003525027 -0.000944135 -0.003063416 0.005825451 0.002144882 0.002092403 -0.004826676 -0.003596295 -0.003935644 -0.004497112 0.000407626 0.009896043 0.010887766 -0.005554170 -0.000988598 0.008882676 0.007215629 0.042858349 0.013595344 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1118.18954736132 -1118.18959627174 -0.000048910422 -1118.18959571779 0.000000553955 -1118.18959659542 -0.000000877632 -1118.18959662572 -0.000000030301 -1118.18959665432 -0.000000028595 -1118.18959665491 -0.000000000593 -1118.18959665506 -0.000000000150 -1118.18959665509 -0.000000000032 -1118.18959666 9 1.113117067607e+03 -5.856923314802e+03 2.009539213092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206047. IVT= 180072 IEndB= 180072 NGot= 939524096 MDV= 586481130 LenX= 586481130 LenY= 586427789 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= 26565 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V -24.299365 -24.292127 -24.291906 -18.819349 -18.815710 -18.777214 -14.037348 -10.148941 -10.048348 -9.998846 -9.977921 -9.971488 -9.952026 -9.937804 -9.936304 -9.936289 -9.936184 -9.925838 -9.923085 -9.918010 -9.913137 -1.179617 -1.104248 -1.099489 -1.026260 -0.997561 -0.943494 -0.888081 -0.810443 -0.785881 -0.736071 -0.717161 -0.704949 -0.676380 -0.642592 -0.617885 -0.599108 -0.584644 -0.560715 -0.551104 -0.527314 -0.513519 -0.509904 -0.506665 -0.490520 -0.475916 -0.461901 -0.444829 -0.437215 -0.421386 -0.418301 -0.410200 -0.405579 -0.399806 -0.391627 -0.386681 -0.379352 -0.377756 -0.363580 -0.357014 -0.352135 -0.350266 -0.346799 -0.346425 -0.337248 -0.333885 -0.326805 -0.320760 -0.317935 -0.290506 -0.282599 -0.260562 -0.249365 -0.245723 -0.233512 -0.185720 -0.097273 -0.079358 -0.059707 -0.027958 -0.006536 0.010717 0.031866 0.034792 0.045210 0.051019 0.074150 0.085733 0.100796 0.109072 0.116048 0.119242 0.125836 0.128185 0.136039 0.152823 0.156105 0.162463 0.165514 0.188227 0.191680 0.201775 0.208695 0.213171 0.228052 0.235863 0.242908 0.252938 0.258332 0.264993 0.271739 0.275503 0.278017 0.289184 0.291797 0.295139 0.319441 0.324898 0.333025 0.334949 0.339680 0.349075 0.354010 0.359299 0.363808 0.369091 0.371411 0.376856 0.383303 0.383968 0.390790 0.398087 0.401606 0.404321 0.415862 0.422348 0.431332 0.432884 0.439540 0.456907 0.466284 0.470543 0.478137 0.503916 0.515695 0.527673 0.535308 0.562830 0.584788 0.586775 0.601227 0.602236 0.618448 0.621883 0.628754 0.643071 0.655970 0.678450 0.679479 0.692830 0.697466 0.708455 0.748183 0.761684 0.764677 0.765930 0.791657 0.793089 0.822138 0.856378 0.865707 0.890782 0.896815 0.907343 0.919902 0.928480 0.936272 0.943447 0.958995 0.963726 0.971094 0.996484 1.004328 1.009038 1.040551 1.053815 1.075140 1.100354 1.108459 1.117293 1.138723 1.143102 1.160725 1.171177 1.186398 1.200993 1.211251 1.270954 1.327802 1.355291 1.441449 1.472362 1.508570 1.607098 1.711320 1.719606 1.793597 1.888167 2.226368 22.209523 22.284626 22.408362 22.478007 22.528212 22.555828 22.561089 22.578425 22.634578 22.662725 22.672388 22.685511 22.761581 22.764080 31.541048 41.455572 41.500993 41.534912 52.913547 52.948344 53.078310 37.166721 37.166754 37.166834 29.116141 29.116426 29.117325 22.044330 15.965312 15.956825 15.955960 15.956373 15.956567 15.952639 15.954415 15.953153 15.954706 15.953381 15.955797 15.954502 15.954227 15.955561 3.293918 3.875239 3.877281 2.491095 2.581251 2.792630 1.892763 1.607818 1.598289 1.754213 1.655583 1.734717 1.751665 2.240920 1.781555 1.650623 1.784189 1.898996 1.704977 1.553564 1.705427 2.515774 2.717325 1.632285 1.562909 1.733491 1.553994 2.069767 1.309964 1.417948 1.475963 1.617560 1.364141 1.716590 2.003976 2.695540 2.909128 1.603313 1.820561 2.072964 3.237965 2.915912 2.591746 1.709599 3.406988 1.479454 1.462226 2.351141 1.662969 2.171509 1.294302 2.418180 1.282738 1.621596 1.658351 1.856596 1.649935 1.561652 1.754158 1.862346 1.687352 1.649106 2.933582 2.363980 3.851323 1.985504 1.567216 1.880292 1.665532 2.321795 1.640820 1.404300 1.598881 1.926521 1.895898 1.764869 1.602938 2.019018 2.081269 1.667466 1.565935 1.487284 1.682218 1.703795 1.316031 1.453505 1.321053 1.368969 1.625407 1.503110 1.563469 1.533893 1.440375 1.526700 1.793637 1.814334 1.850901 1.706156 1.921022 1.612117 1.772251 2.105636 1.984658 1.989379 1.759097 2.061177 1.629847 1.672914 1.735040 1.872387 1.723042 2.170571 1.940400 1.874750 2.266294 2.133160 1.828661 2.103704 2.100276 1.865807 2.397474 1.884758 2.181504 1.928869 2.116692 2.178124 2.125964 2.806817 2.467539 2.475952 2.732774 2.649172 2.598057 2.370752 2.200637 2.626696 2.670514 2.671549 2.421593 2.593857 2.510854 2.542478 2.617671 2.876957 2.992654 3.069664 2.725737 2.977313 2.635813 3.115643 2.763267 3.023871 2.986855 2.891511 2.861168 2.935421 2.909526 2.813163 3.162354 3.214030 2.985857 2.977176 3.026198 2.970398 2.818415 3.054628 3.117754 3.245403 3.105190 3.108283 2.799331 2.992876 2.894654 3.128256 2.933855 3.224130 2.761720 2.820600 2.904329 2.956734 3.029000 3.930263 4.829750 5.209966 5.055216 6.309250 6.375751 6.488143 57.407625 57.410256 57.394106 57.403455 57.407378 57.405812 57.402187 57.407520 57.395976 57.396331 57.397578 57.398805 57.385339 57.381574 80.070750 105.852774 105.845492 105.841226 135.442235 135.436185 135.430973 1.113117067607D+03 PT3359S Wed Sep 6 23:28:12 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 F F F O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.154043 -0.143053 -0.141571 -0.392754 -0.408319 -0.247489 -0.513556 0.551370 0.294652 0.158345 -0.542743 -0.451448 0.225866 0.107278 -0.392181 -0.376152 0.269412 -0.305594 -0.223147 -0.249883 0.075453 0.313916 0.302413 0.246977 0.229238 0.271691 0.268071 0.240637 0.239496 0.362377 0.384742 0.00000 -18.77721 -14.03735 -10.14894 -10.04835 -9.99885 -9.97792 -9.97149 -9.95203 -9.93780 -9.93630 -9.93629 -9.93618 -9.92584 -9.92308 -9.91801 -9.91314 -1.17962 -1.10425 -1.09949 -1.02626 -0.99756 -0.94349 -0.88808 -0.81044 -0.78588 -0.73607 -0.71716 -0.70495 -0.67638 -0.64259 -0.61788 -0.59911 -0.58464 -0.56071 -0.55110 -0.52731 -0.51352 -0.50990 -0.50666 -0.49052 -0.47592 -0.46190 -0.44483 -0.43722 -0.42139 -0.41830 -0.41020 -0.40558 -0.39981 -0.39163 -0.38668 -0.37935 -0.37776 -0.36358 -0.35701 -0.35214 -0.35027 -0.34680 -0.34642 -0.33725 -0.33388 -0.32681 -0.32076 -0.31794 -0.29051 -0.28260 -0.26056 -0.24936 -0.24572 -0.23351 -0.18572 -0.09727 -0.07936 -0.05971 -0.02796 -0.00654 0.01072 0.03187 0.03479 0.04521 0.05102 0.07415 0.08573 0.10080 0.10907 0.11605 0.11924 0.12584 0.12819 0.13604 0.15282 0.15610 0.16246 0.16551 0.18823 0.19168 0.20177 0.20869 0.21317 0.22805 0.23586 0.24291 0.25294 0.25833 0.26499 0.27174 0.27550 0.27802 0.28918 0.29180 0.29514 0.31944 0.32490 0.33302 0.33495 0.33968 0.34907 0.35401 0.35930 0.36381 0.36909 0.37141 0.37686 0.38330 0.38397 0.39079 0.39809 0.40161 0.40432 0.41586 0.42235 0.43133 0.43288 0.43954 0.45691 0.46628 0.47054 0.47814 0.50392 0.51570 0.52767 0.53531 0.56283 0.58479 0.58678 0.60123 0.60224 0.61845 0.62188 0.62875 0.64307 0.65597 0.67845 0.67948 0.69283 0.69747 0.70845 0.74818 0.76168 0.76468 0.76593 0.79166 0.79309 0.82214 0.85638 0.86571 0.89078 0.89681 0.90734 0.91990 0.92848 0.93627 0.94345 0.95899 0.96373 0.97109 0.99648 1.00433 1.00904 1.04055 1.05382 1.07514 1.10035 1.10846 1.11729 1.13872 1.14310 1.16072 1.17118 1.18640 1.20099 1.21125 1.27095 1.32780 1.35529 1.44145 1.47236 1.50857 1.60710 1.71132 1.71961 1.79360 1.88817 2.22637 22.20952 22.28463 22.40836 22.47801 22.52821 22.55583 22.56109 22.57842 22.63458 22.66272 22.67239 22.68551 22.76158 22.76408 31.54105 41.45557 41.50099 41.53491 52.91355 52.94834 53.07831 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V -24.29937 -24.29213 -24.29191 -18.81935 -18.81571 -18.77721 -14.03735 -10.14894 -10.04835 -9.99885 -9.97792 -9.97149 -9.95203 -9.93780 -9.93630 -9.93629 -9.93618 -9.92584 -9.92308 -9.91801 -9.91314 -1.17962 -1.10425 -1.09949 -1.02626 -0.99756 -0.94349 -0.88808 -0.81044 -0.78588 -0.73607 -0.71716 -0.70495 -0.67638 -0.64259 -0.61788 -0.59911 -0.58464 -0.56071 -0.55110 -0.52731 -0.51352 -0.50990 -0.50666 -0.49052 -0.47592 -0.46190 -0.44483 -0.43722 -0.42139 -0.41830 -0.41020 -0.40558 -0.39981 -0.39163 -0.38668 -0.37935 -0.37776 -0.36358 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O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 31 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|31 H 1S|2S 1.13102 0.86125 1.02984 0.91135 1.31968 1.22027 1.37156 0.45082 0.39398 0.48347 1.13104 0.86123 1.03135 0.91403 1.30710 1.36301 1.23632 0.43648 0.47312 0.40410 1.13104 0.86123 1.03149 0.91384 1.27820 1.40322 1.22523 0.41938 0.49311 0.39954 1.13230 0.85943 0.94924 0.89771 1.02722 1.14599 1.28478 0.28138 0.34075 0.48679 1.13235 0.85940 0.95222 0.89207 1.07783 1.13365 1.23824 0.31419 0.35508 0.47830 1.13250 0.85923 0.96597 0.87713 1.19241 1.10454 1.08809 0.39166 0.29201 0.42138 1.15905 0.83116 0.81223 0.77696 0.95724 1.01798 1.16176 0.13074 0.20744 0.46413 1.17433 0.81414 0.75968 0.31516 0.82697 0.92733 0.83417 -0.07972 -0.17872 0.11028 1.17441 0.81393 0.76529 0.35486 0.88374 0.87869 0.79706 -0.09196 -0.03343 0.13396 1.17422 0.81400 0.74817 0.42197 0.91725 0.86760 0.86372 -0.12691 -0.07052 0.20173 1.17432 0.81395 0.74761 0.59250 0.90710 0.93086 0.79203 0.11884 0.21078 0.23001 1.17437 0.81406 0.75215 0.56356 0.92268 0.91060 0.78263 0.13954 0.15120 0.21630 1.17442 0.81391 0.77175 0.33397 0.76650 0.93580 0.83541 0.01824 -0.00223 0.16530 1.17423 0.81396 0.74335 0.46407 0.90223 0.88452 0.85680 -0.08776 -0.02627 0.22541 1.17432 0.81414 0.74622 0.52709 0.91726 0.90128 0.81888 0.07501 0.11488 0.25156 1.17431 0.81411 0.74947 0.52341 0.94131 0.88751 0.81050 0.17437 0.05659 0.23303 1.17489 0.81370 0.81242 0.36864 0.75265 0.81587 0.71135 0.09734 0.10285 0.08110 1.17441 0.81399 0.75691 0.56442 0.94285 0.90285 0.75595 0.17298 0.01263 0.20073 1.17445 0.81409 0.75991 0.53896 0.90871 0.92372 0.75900 -0.01483 0.13808 0.21651 1.17436 0.81419 0.75015 0.53018 0.90826 0.91674 0.79710 0.05330 0.09525 0.21604 1.17462 0.81383 0.80286 0.23992 0.78017 0.90983 0.75245 0.07447 0.13572 0.16704 0.46647 0.16426 0.51050 0.18227 0.51286 0.23279 0.51198 0.25857 0.51541 0.21501 0.51194 0.21286 0.51522 0.25155 0.51482 0.24881 0.48190 0.15134 0.47131 0.14147 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 31 F F F O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.173227 -0.157781 -0.156289 -0.405585 -0.433300 -0.324915 -0.518696 0.496382 0.323450 0.188782 -0.517994 -0.427086 0.186943 0.049472 -0.340641 -0.364596 0.269200 -0.297707 -0.218597 -0.255558 0.149087 0.369272 0.307223 0.254342 0.229448 0.269579 0.275207 0.233236 0.236361 0.366764 0.387223 0.00000 -9.96169220e-01 1.37050506e+00 -7.68003559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5320 3.4835 -1.9521 4.7282 -117.1204 -107.0783 -121.8147 18.1655 -9.5463 -1.0480 -1.7826 8.2595 -6.4769 18.1655 -9.5463 -1.0480 -84.3124 8.7135 34.0990 2.5768 100.7175 -3.7754 5.0528 6.5797 -14.6833 -31.2922 -6917.4089 -1744.3794 -448.2208 245.1283 -211.9415 182.3187 -6.0265 32.6263 1.5874 -1201.4927 -1287.9552 -363.3949 7.9360 -41.6393 1.5054 0 -1118.1895967 7.709E-9 3.431E-5 -1.3253042,6.1407097,-4.8154054,13.5055859,-7.0974296,-0.7791671 C01 [X(C14H10F3N1O3)] -0.9961692 1.3705051 -0.7680036 @ 0.000003954 -0.000014226 0.000004105 0.000020939 -0.000009690 -0.000012520 0.000007043 -0.000001998 -0.000005973 -0.000015069 0.000003056 0.000000095 -0.000126111 -0.000000653 0.000036589 -0.000074397 -0.000066092 -0.000006592 -0.000068610 0.000020312 0.000020067 0.000082855 0.000037905 -0.000034556 -0.000021548 0.000011992 -0.000028539 0.000023923 -0.000035396 0.000010914 -0.000020637 0.000008125 0.000022779 -0.000046409 -0.000023185 -0.000003350 -0.000011389 0.000018323 -0.000010618 -0.000005274 0.000019239 -0.000003192 0.000043054 -0.000001562 -0.000004290 -0.000000350 -0.000016817 -0.000003716 -0.000034427 0.000040812 0.000010287 0.000004860 -0.000025145 0.000005153 0.000016900 -0.000000332 -0.000001350 -0.000008140 0.000008334 0.000007753 0.000210930 0.000067302 -0.000017754 0.000021274 -0.000031906 0.000022555 -0.000001420 0.000005635 -0.000005291 -0.000001047 -0.000003992 -0.000004874 -0.000008723 -0.000001081 -0.000002315 0.000001975 -0.000003584 0.000004228 0.000001090 0.000000450 -0.000001147 -0.000000390 -0.000002694 0.000007154 0.000000091 -0.000002439 -0.000003422 0.000000835 -0.000003111 0.000001188 0.000004219 0.000002421 -0.000003367 287.1499095999998 AuxInfo=1/0/N:20,19,18,16,12,15,11,8,14,10,9,13,21,17,1,2,3,7,4,5,6/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31FFFOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;;s8s10;s8;s4s10;s9;s12s13;s9;s1s2s3s10;s14;s16;s18s19;s5s6s14;s7;s11;s12;s15;s16;s18;s19;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000170155 EM64L-G09RevD.01 6-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C14H10F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 287.1499095999998 0 1 AuxInfo=1/0/N:20,19,18,16,12,15,11,8,14,10,9,13,21,17,1,2,3,7,4,5,6/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31FFFOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;;s8s10;s8;s4s10;s9;s12s13;s9;s1s2s3s10;s14;s16;s18s19;s5s6s14;s7;s11;s12;s15;s16;s18;s19;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25010.inp" -scrdir="/scratch/" chk=000170155-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 000170155 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 2 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 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| 0.000237 0.000040 0.022381 0.008163 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.023128e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1616.0774100917 230 544 230 76 76 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 31 31 31 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 0 287.1499095999998 AuxInfo=1/0/N:20,19,18,16,12,15,11,8,14,10,9,13,21,17,1,2,3,7,4,5,6/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31FFFOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;;s8s10;s8;s4s10;s9;s12s13;s9;s1s2s3s10;s14;s16;s18s19;s5s6s14;s7;s11;s12;s15;s16;s18;s19;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262644 0.000000 2.262892 2.267137 0.000000 4.235008 2.930819 2.924426 0.000000 8.617628 10.002494 9.757292 9.850578 0.000000 7.455131 8.530927 8.193814 7.889844 2.310335 0.000000 5.038611 5.942584 5.930588 5.663521 4.262469 2.661418 0.000000 4.152486 4.726160 4.733017 4.248536 5.654036 3.879003 1.416391 0.000000 5.217304 6.388053 6.565468 6.666040 3.751166 2.959341 1.393531 2.538047 0.000000 2.424425 2.439973 2.441894 2.411410 7.915990 6.240352 3.778339 2.461690 4.539873 0.000000 2.735806 3.521678 3.522727 3.708671 6.556959 5.022991 2.497273 1.418147 3.149762 1.410956 0.000000 5.025165 5.060349 5.055021 3.744396 6.402056 4.328926 2.432695 1.421907 3.726924 2.819884 2.439081 0.000000 3.747151 3.063470 3.053750 1.396832 8.462609 6.528049 4.267150 2.852788 5.296698 1.420794 2.453511 2.447464 0.000000 6.478809 7.802427 7.845984 8.023418 2.408042 2.445486 2.453091 3.810369 1.448965 5.917839 4.515590 4.858700 6.638945 0.000000 4.867621 4.389605 4.371364 2.471895 7.779181 5.684708 3.730781 2.459908 4.956443 2.445560 2.818404 1.405389 1.414587 6.179741 0.000000 4.628550 5.800817 6.339232 6.669159 4.871359 4.379764 2.478945 3.074804 1.429400 4.436287 3.156267 4.354407 5.402273 2.465067 5.359814 0.000000 1.421246 1.418480 1.416663 2.826796 8.976377 7.490856 5.018027 3.832427 5.534187 1.503545 2.520904 4.323381 2.535196 6.892647 3.826462 5.149102 0.000000 7.073478 8.527104 8.709895 9.120835 2.753457 3.699941 3.751039 5.014915 2.486380 6.902960 5.503125 6.152169 7.764794 1.424520 7.429226 2.825351 7.698282 0.000000 5.449902 6.761582 7.391453 7.956645 5.023929 5.156865 3.752398 4.472708 2.463915 5.688837 4.458354 5.749130 6.736622 2.827601 6.753578 1.402900 6.199051 2.430175 0.000000 6.639755 8.087590 8.520904 9.106193 4.154147 4.899936 4.266814 5.295110 2.873721 6.820850 5.494471 6.537755 7.821250 2.463099 7.688568 2.460483 7.412275 1.401417 1.420791 0.000000 7.424488 8.688782 8.490026 8.466691 1.398002 1.275096 2.872952 4.263160 2.529789 6.563694 5.220746 5.019927 7.075971 1.466758 6.396583 3.815971 7.681354 2.501445 4.293721 3.795167 0.000000 5.930628 6.805639 6.612540 6.178857 3.754211 1.785034 1.038376 2.107228 2.040951 4.518140 3.342226 2.653348 4.798487 2.536190 4.025459 3.356515 5.829363 3.953538 4.501277 4.756361 2.378944 0.000000 2.318418 3.742767 3.713191 4.567902 6.373401 5.177949 2.763466 2.184136 2.951883 2.158209 1.091808 3.435830 3.432675 4.239638 3.908671 2.691639 2.702058 5.020488 3.814489 4.861551 5.134706 3.682356 0.000000 6.088606 6.124530 6.121036 4.635534 6.073833 3.900290 2.639831 2.178461 3.946203 3.915216 3.432094 1.095353 3.437605 4.845195 2.168856 4.791699 5.418724 6.191947 6.131526 6.749688 4.750745 2.480153 4.344848 0.000000 5.858884 5.127708 5.102946 2.731808 8.457750 6.268042 4.601064 3.449920 5.876119 3.441554 3.915264 2.169621 2.178985 7.025479 1.096887 6.349471 4.711099 8.314452 7.740262 8.639187 7.102868 4.733710 5.005346 2.493349 0.000000 3.868580 4.801679 5.580851 5.838575 5.861508 5.074280 2.736235 2.798564 2.187567 3.662063 2.570237 4.012024 4.657522 3.460616 4.793588 1.092211 4.295658 3.916469 2.158975 3.441928 4.707758 3.742921 2.194774 4.627135 5.801040 0.000000 8.088767 9.596628 9.690586 10.113028 2.344364 3.956487 4.614185 5.946971 3.464325 7.916007 6.507788 7.016227 8.743209 2.163835 8.336020 3.918408 8.728667 1.093326 3.431471 2.174604 2.682683 4.629019 6.034503 6.950853 9.180239 5.009422 0.000000 5.414205 6.642505 7.504154 8.192325 6.090345 6.233460 4.633060 5.136251 3.448124 5.967520 4.895639 6.396345 7.079317 3.923261 7.257892 2.157752 6.263396 3.424351 1.095889 2.183889 5.389102 5.465868 4.189732 6.872921 8.255504 2.467640 4.342332 0.000000 7.397654 8.887523 9.383094 10.090863 4.782837 5.848575 5.360689 6.370001 3.967560 7.787847 6.495247 7.619379 8.834757 3.455379 8.750632 3.449450 8.271867 2.172665 2.189628 1.093888 4.672943 5.831706 5.795512 7.831263 9.706745 4.340094 2.517972 2.522013 0.000000 5.215798 3.848232 3.835470 0.988943 10.247177 8.176805 6.114067 4.726938 7.217699 3.255290 4.434469 3.939789 1.984861 8.536409 2.544836 7.330865 3.812942 9.699727 8.655460 9.766737 8.862813 6.511865 5.378114 4.659694 2.381098 6.535436 10.665173 8.938335 10.776495 0.000000 9.250125 10.579639 10.214283 10.182185 0.994450 2.345267 4.741343 6.080097 4.474880 8.385397 7.079066 6.660087 8.811218 3.250139 8.023593 5.702296 9.513249 3.742082 5.966631 5.143465 1.954017 4.049672 6.996136 6.213498 8.608931 6.640555 3.309854 7.043984 5.772735 10.507076 0.000000 C14H10F3NO3 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 0 287.1499095999998 AuxInfo=1/0/N:20,19,18,16,12,15,11,8,14,10,9,13,21,17,1,2,3,7,4,5,6/E:(15,16,17)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,21.1/rA:31FFFOOO1NC3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s7;;s8s10;s8;s4s10;s9;s12s13;s9;s1s2s3s10;s14;s16;s18s19;s5s6s14;s7;s11;s12;s15;s16;s18;s19;s20;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5766937 0.1520903 0.1294525 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= 10731 NPrTT= 56416 LenC2= 9050 LenP2D= 29282. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.56D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 224 224 224 224 224 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -1117.82739955734 -1117.94946582156 -0.122066264222 -1118.09316610126 -0.143700279701 -1117.05018694857 1.042979152698 -1118.06898220589 -1.018795257328 -1118.18854124143 -0.119559035536 -1118.18921796700 -0.000676725567 -1118.18959922186 -0.000381254864 -1118.18963070450 -0.000031482643 -1118.18965541008 -0.000024705578 -1118.18960043907 0.000054971011 -1118.18960048101 -0.000000041940 -1118.18960065367 -0.000000172660 -1118.18960074693 -0.000000093260 -1118.18960077211 -0.000000025181 -1118.18960077284 -0.000000000733 -1118.18960077293 -0.000000000091 -1118.18960077298 -0.000000000046 -1118.18960077300 -0.000000000018 -1118.18960077 19 1.113117093121e+03 -5.856923412092e+03 2.009539308107e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206423. IVT= 180448 IEndB= 180448 NGot= 939524096 MDV= 586480754 LenX= 586480754 LenY= 586427413 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= 26565 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523552 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359035402. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 1.22D-14 1.04D-09 XBig12= 8.44D+02 2.01D+01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.22D-14 1.04D-09 XBig12= 1.53D+02 2.61D+00. 93 vectors produced by pass 2 Test12= 1.22D-14 1.04D-09 XBig12= 7.85D-01 7.61D-02. 93 vectors produced by pass 3 Test12= 1.22D-14 1.04D-09 XBig12= 6.26D-04 2.04D-03. 85 vectors produced by pass 4 Test12= 1.22D-14 1.04D-09 XBig12= 1.83D-07 3.41D-05. 23 vectors produced by pass 5 Test12= 1.22D-14 1.04D-09 XBig12= 1.42D-11 2.84D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.04D-09 XBig12= 2.72D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 483 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 288.806 27.741 197.809 17.472 -5.363 89.641 541.632 52.102 424.817 43.501 -11.927 152.996 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2345.900S Wed Sep 6 23:38:10 2017 -24.29937 -24.29212 -24.29191 -18.81935 -18.81570 -18.77721 -14.03734 -10.14894 -10.04835 -9.99884 -9.97792 -9.97149 -9.95203 -9.93780 -9.93630 -9.93629 -9.93618 -9.92584 -9.92308 -9.91801 -9.91314 -1.17962 -1.10425 -1.09949 -1.02626 -0.99756 -0.94349 -0.88808 -0.81044 -0.78588 -0.73607 -0.71716 -0.70495 -0.67638 -0.64259 -0.61788 -0.59911 -0.58464 -0.56072 -0.55110 -0.52731 -0.51352 -0.50990 -0.50666 -0.49052 -0.47592 -0.46190 -0.44483 -0.43721 -0.42139 -0.41830 -0.41020 -0.40558 -0.39981 -0.39162 -0.38668 -0.37935 -0.37776 -0.36358 -0.35701 -0.35213 -0.35027 -0.34680 -0.34642 -0.33725 -0.33388 -0.32680 -0.32076 -0.31793 -0.29051 -0.28260 -0.26056 -0.24936 -0.24572 -0.23351 -0.18572 -0.09727 -0.07936 -0.05971 -0.02796 -0.00654 0.01072 0.03187 0.03479 0.04521 0.05102 0.07415 0.08574 0.10080 0.10907 0.11605 0.11925 0.12584 0.12819 0.13604 0.15283 0.15610 0.16246 0.16552 0.18823 0.19169 0.20178 0.20870 0.21318 0.22807 0.23587 0.24292 0.25294 0.25833 0.26499 0.27176 0.27553 0.27801 0.28920 0.29181 0.29515 0.31945 0.32490 0.33305 0.33495 0.33970 0.34907 0.35402 0.35931 0.36382 0.36908 0.37142 0.37685 0.38330 0.38398 0.39079 0.39810 0.40161 0.40432 0.41589 0.42235 0.43135 0.43290 0.43954 0.45691 0.46629 0.47054 0.47814 0.50391 0.51571 0.52767 0.53531 0.56283 0.58479 0.58677 0.60124 0.60224 0.61845 0.62189 0.62875 0.64308 0.65598 0.67845 0.67949 0.69283 0.69746 0.70847 0.74819 0.76168 0.76467 0.76593 0.79166 0.79310 0.82214 0.85639 0.86571 0.89078 0.89682 0.90734 0.91990 0.92847 0.93627 0.94345 0.95899 0.96372 0.97110 0.99648 1.00432 1.00904 1.04056 1.05383 1.07514 1.10036 1.10848 1.11730 1.13873 1.14310 1.16075 1.17118 1.18640 1.20100 1.21126 1.27096 1.32780 1.35530 1.44145 1.47235 1.50857 1.60711 1.71132 1.71963 1.79359 1.88816 2.22637 22.20952 22.28463 22.40836 22.47801 22.52821 22.55583 22.56109 22.57843 22.63458 22.66273 22.67239 22.68551 22.76158 22.76408 31.54105 41.45557 41.50100 41.53491 52.91355 52.94834 53.07831 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 31 F F F O O O N C C C C C C C C C C C C C C H H H H H H H H H H -0.173221 -0.157784 -0.156279 -0.405613 -0.433307 -0.324929 -0.518698 0.496466 0.323455 0.188702 -0.517973 -0.427136 0.187108 0.049483 -0.340723 -0.364570 0.269161 -0.297798 -0.218653 -0.255530 0.149114 0.369271 0.307244 0.254354 0.229459 0.269581 0.275227 0.233264 0.236347 0.366755 0.387223 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 O O O N C C C C C C C C C C C C C C -0.173221 -0.157784 -0.156279 -0.038857 -0.046085 -0.324929 -0.149427 0.496466 0.323455 0.188702 -0.210729 -0.172781 0.187108 0.049483 -0.111264 -0.094989 0.269161 -0.022571 0.014611 -0.019183 0.149114 0.00000 1.05996699e+00 -1.32012365e+00 -7.70804466e-01 2.88805570e+02 2.77414755e+01 1.97808646e+02 1.74721056e+01 -5.36272139e+00 8.96408047e+01 -2.7618 -0.0009 -0.0006 -0.0005 3.3502 4.5520 24.4210 31.8777 46.8360 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.4021 31.8440 46.8272 61.7938 97.4320 109.3822 128.0137 158.0000 166.7299 194.1715 224.3071 272.4640 284.8664 303.1264 317.2490 327.7060 341.4398 373.9279 399.5384 422.0954 430.9190 438.8975 485.6745 501.5295 519.0480 524.5737 554.7386 571.7766 585.3500 607.0910 621.5872 639.3158 681.7004 696.9162 728.2080 741.0368 750.9576 772.9972 786.7579 803.6613 823.9033 842.6598 865.8405 910.1650 921.0796 940.3901 974.4972 989.8340 993.9864 1001.7087 1011.9355 1035.0192 1045.3538 1101.4983 1114.2442 1164.1423 1167.1797 1179.9164 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