Gaussian 09 GINC-KIMIK2029 CBGUSER 000274289 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 299.16060959999976 0 1 AuxInfo=1/0/N:20,21,18,17,16,19,14,12,10,13,9,8,11,22,15,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s8;;s4s7s10;s8;s10;s9;s1s2s3s9;s10;s12;s14s17;s13;s16;s19s20;s5s6s13;s7;s12;s14;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17547.inp" -scrdir="/scratch/" chk=000274289.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000274289 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 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 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 R33 1 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 16 16 17 17 18 19 19 20 20 21 15 15 15 11 22 32 22 8 11 23 9 12 14 15 11 13 16 17 24 19 22 18 25 20 26 18 27 28 21 29 21 30 31 1.3441 1.3474 1.3481 1.2107 1.3764 0.9982 1.2092 1.4287 1.4127 1.0238 1.4176 1.4118 1.4086 1.4966 1.5097 1.4051 1.3982 1.3889 1.0974 1.4026 1.4844 1.3905 1.093 1.4 1.0925 1.4024 1.0919 1.0886 1.3983 1.0946 1.3972 1.0916 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 22 8 8 11 7 7 9 8 8 14 11 11 13 4 4 7 8 8 17 10 10 19 9 9 18 1 1 1 2 2 3 10 10 20 12 12 18 14 14 17 13 13 21 16 16 21 19 19 20 5 5 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 32 11 23 23 9 12 12 14 15 15 13 16 16 7 10 10 17 24 24 19 22 22 18 25 25 2 3 9 3 9 9 20 26 26 18 27 27 17 28 28 21 29 29 21 30 30 20 31 31 6 13 13 112.0579 125.1556 117.3 117.2181 120.375 120.0145 119.6103 118.7889 122.8284 118.3786 122.0791 117.8116 120.0495 124.026 123.3573 112.5082 120.3522 119.7922 119.8556 119.7394 120.6405 119.6178 121.1438 120.169 118.6871 102.6981 102.8947 116.258 103.3637 115.1247 114.7178 119.9305 120.0766 119.9915 120.3564 119.7473 119.8953 119.7229 120.205 120.072 120.0525 119.4928 120.4538 120.1705 119.7077 120.1215 120.0536 119.8112 120.1349 119.5998 110.9049 129.4848 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 32 32 11 11 23 23 8 8 23 23 7 7 12 12 7 7 9 9 8 8 15 15 8 8 8 14 14 14 13 13 16 16 11 11 16 16 11 11 13 13 8 8 24 24 10 10 22 22 10 10 19 19 9 9 25 25 10 10 26 26 12 12 27 27 13 13 29 29 16 16 30 30 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 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 21 6 13 9 12 9 12 4 10 4 10 14 15 14 15 17 24 17 24 18 25 18 25 1 2 3 1 2 3 4 7 4 7 19 22 19 22 20 26 20 26 18 27 18 27 21 29 21 29 5 6 5 6 17 28 17 28 21 30 21 30 14 28 14 28 20 31 20 31 19 31 19 31 -1.3945 179.6751 159.9114 -20.2225 -26.8536 153.0125 -2.3555 -178.6713 -175.5955 8.0886 177.9763 -2.772 -1.8903 177.3613 -178.7212 1.2152 1.1459 -178.9176 1.3475 -178.7577 -177.9378 1.957 -171.4438 -51.307 68.4886 7.8108 127.9476 -112.2568 90.3093 -93.3462 -86.8756 89.4688 -176.4573 4.098 0.6662 -178.7786 177.0558 -2.5119 -0.1886 -179.7563 0.1901 179.8515 -179.7463 -0.0849 -0.7154 178.9579 178.7351 -1.5916 -157.2768 23.9283 23.2778 -155.5172 -0.0283 179.8871 -179.9246 -0.0092 -0.2427 179.9696 179.3254 -0.4624 -0.756 179.3285 179.5831 -0.3324 0.2873 -179.9124 -179.3828 0.4175 0.1937 -179.606 179.9806 0.1808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 167 192 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 10005 LenP2D= 32176. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 167 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00462 0.00533 0.00984 0.01441 0.01457 0.01541 0.01652 0.01733 0.01901 0.01987 0.02000 0.02057 0.02074 0.02076 0.02089 0.02096 0.02102 0.02107 0.02112 0.02124 0.02137 0.02169 0.02179 0.02486 0.04365 0.05994 0.10099 0.10935 0.15681 0.15822 0.15983 0.15996 0.16000 0.16001 0.16001 0.16002 0.16015 0.16051 0.21960 0.22001 0.22350 0.22615 0.23180 0.23445 0.24255 0.24470 0.24792 0.24839 0.24997 0.25029 0.25132 0.25430 0.26336 0.28105 0.29664 0.31292 0.33866 0.34088 0.34296 0.34453 0.34521 0.34602 0.34643 0.34716 0.34982 0.36115 0.37637 0.41046 0.41543 0.41930 0.42467 0.43244 0.43622 0.44604 0.44937 0.45253 0.45611 0.45868 0.46205 0.46567 0.47471 0.48191 0.49817 0.50817 0.52493 0.54957 0.58505 0.92600 1.00285 RFO step: Lambda=-2.25775458D-08. 1 2 0.00096432 0.00000040 0.00000018 0.00000007 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 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.65177 2.70489 2.72713 2.38577 2.65038 1.87967 2.36981 2.67732 2.64141 1.93536 2.70956 2.68476 2.67242 2.82825 2.87328 2.69367 2.67332 2.66157 2.06112 2.67914 2.81514 2.66056 2.06664 2.67146 2.07000 2.67139 2.06980 2.06733 2.66475 2.06571 2.67068 2.06958 2.06895 1.89786 2.23492 2.03808 2.00617 2.08581 2.12726 2.07010 2.10082 2.11101 2.07030 2.13698 2.06047 2.08021 2.18454 2.12012 1.97534 2.09734 2.07052 2.11533 2.09251 2.08688 2.10232 2.10295 2.07998 2.10023 1.85237 1.84669 1.98953 1.81152 1.97464 1.97422 2.10548 2.08484 2.09271 2.11434 2.07519 2.09363 2.08063 2.09561 2.10693 2.10187 2.07149 2.10977 2.09539 2.08926 2.09851 2.09074 2.09433 2.09810 2.12359 1.96349 2.19586 -0.00528 -3.12475 2.97909 -0.16946 -0.26424 2.87040 -0.05217 -3.10887 -3.09360 0.13289 3.11414 -0.07732 -0.02072 3.07100 -3.12084 0.02206 0.01385 -3.12643 0.01141 -3.13627 -3.08146 0.05405 3.03787 -1.12657 0.92706 -0.15274 1.96601 -2.26355 1.28096 -1.94200 -1.74687 1.31335 -3.00754 0.19203 0.01906 -3.06456 3.02358 -0.09886 -0.00806 -3.13050 0.00238 3.13633 -3.14056 -0.00660 -0.01393 3.13920 3.06916 -0.06089 -2.93876 0.22606 0.26114 -2.85722 0.00499 -3.14122 -3.13044 0.00653 -0.00825 3.14085 3.11410 -0.01998 -0.01198 3.13426 3.13733 0.00039 -0.00244 -3.13807 3.12736 -0.00828 0.01354 -3.13403 -3.13560 0.00001 -0.00001 -0.00004 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-0.00077 -0.00085 0.00014 0.00013 0.00001 0.00000 -0.00008 -0.00015 -0.00001 -0.00007 0.00004 0.00013 -0.00004 0.00005 0.00004 0.00004 0.00010 0.00010 -0.00027 -0.00024 -0.00021 -0.00033 -0.00030 -0.00027 0.00065 0.00066 0.00071 0.00072 0.00009 0.00000 0.00003 -0.00006 -0.00009 -0.00014 -0.00004 -0.00008 0.00006 0.00001 -0.00003 -0.00008 0.00002 0.00003 0.00010 0.00012 -0.00054 -0.00059 -0.00063 -0.00068 -0.00002 -0.00002 -0.00002 -0.00003 0.00000 -0.00005 0.00005 0.00000 -0.00003 -0.00003 0.00002 0.00003 -0.00005 -0.00012 -0.00007 -0.00013 0.00005 0.00011 0.00009 0.00016 -0.00003 -0.00005 0.00012 0.00002 0.00004 0.00001 0.00000 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00005 0.00004 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00005 0.00001 0.00001 0.00001 -0.00002 0.00003 0.00008 -0.00011 -0.00002 0.00002 0.00000 0.00004 0.00004 -0.00007 0.00000 -0.00003 0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00005 -0.00004 0.00000 0.00006 0.00014 -0.00015 -0.00027 -0.00026 -0.00038 0.00024 0.00007 0.00035 0.00019 -0.00002 -0.00017 0.00009 -0.00006 0.00005 0.00003 -0.00006 -0.00008 -0.00006 -0.00003 0.00008 0.00011 -0.00037 -0.00035 -0.00033 -0.00051 -0.00049 -0.00047 -0.00099 -0.00083 -0.00094 -0.00078 0.00008 0.00023 0.00003 0.00018 -0.00007 0.00000 -0.00002 0.00005 -0.00001 0.00004 0.00001 0.00006 -0.00004 0.00000 -0.00020 -0.00015 0.00103 0.00111 0.00118 0.00126 -0.00001 0.00001 -0.00004 -0.00002 0.00001 0.00006 -0.00006 0.00000 0.00005 0.00003 0.00000 -0.00002 0.00004 0.00010 0.00000 0.00006 -0.00002 -0.00008 -0.00007 -0.00014 -0.00007 -0.00012 0.00016 -0.00002 0.00005 -0.00001 0.00001 0.00006 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00011 0.00005 0.00005 -0.00001 0.00002 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00008 0.00010 0.00000 -0.00001 0.00001 -0.00001 0.00011 -0.00010 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00006 0.00000 0.00002 0.00005 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00004 0.00001 0.00003 0.00005 -0.00106 -0.00125 -0.00104 -0.00123 0.00038 0.00020 0.00036 0.00019 -0.00010 -0.00031 0.00008 -0.00013 0.00009 0.00016 -0.00009 -0.00002 -0.00002 0.00002 0.00018 0.00022 -0.00063 -0.00059 -0.00054 -0.00084 -0.00079 -0.00075 -0.00034 -0.00017 -0.00023 -0.00006 0.00017 0.00023 0.00006 0.00012 -0.00016 -0.00014 -0.00005 -0.00003 0.00005 0.00004 -0.00002 -0.00003 -0.00003 0.00003 -0.00009 -0.00004 0.00048 0.00051 0.00055 0.00058 -0.00003 -0.00001 -0.00007 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 -0.00002 -0.00002 -0.00007 -0.00007 0.00003 0.00003 0.00002 0.00002 2.65171 2.70478 2.72729 2.38574 2.65043 1.87967 2.36982 2.67738 2.64140 1.93537 2.70955 2.68475 2.67244 2.82835 2.87332 2.69372 2.67331 2.66159 2.06111 2.67913 2.81517 2.66057 2.06665 2.67148 2.07001 2.67141 2.06980 2.06734 2.66477 2.06571 2.67069 2.06958 2.06896 1.89783 2.23490 2.03800 2.00627 2.08581 2.12725 2.07011 2.10081 2.11112 2.07020 2.13697 2.06048 2.08020 2.18457 2.12013 1.97532 2.09735 2.07052 2.11532 2.09251 2.08690 2.10230 2.10296 2.07999 2.10022 1.85238 1.84663 1.98953 1.81153 1.97470 1.97420 2.10548 2.08484 2.09270 2.11432 2.07520 2.09364 2.08063 2.09561 2.10694 2.10187 2.07150 2.10976 2.09539 2.08925 2.09852 2.09074 2.09431 2.09812 2.12362 1.96345 2.19587 -0.00526 -3.12469 2.97803 -0.17071 -0.26527 2.86917 -0.05179 -3.10866 -3.09324 0.13308 3.11404 -0.07763 -0.02064 3.07087 -3.12075 0.02222 0.01376 -3.12646 0.01139 -3.13625 -3.08128 0.05426 3.03724 -1.12715 0.92652 -0.15358 1.96522 -2.26430 1.28062 -1.94217 -1.74710 1.31329 -3.00737 0.19227 0.01912 -3.06443 3.02342 -0.09900 -0.00811 -3.13053 0.00242 3.13637 -3.14058 -0.00663 -0.01396 3.13923 3.06907 -0.06092 -2.93827 0.22657 0.26169 -2.85665 0.00496 -3.14123 -3.13051 0.00648 -0.00824 3.14087 3.11409 -0.01999 -0.01197 3.13426 3.13735 0.00040 -0.00246 -3.13809 3.12729 -0.00835 0.01356 -3.13400 -3.13559 0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000009 0.003844 0.000964 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.971721e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 5 5 6 7 7 7 8 8 9 9 10 10 10 12 12 13 13 14 14 16 16 17 17 18 19 19 20 20 21 15 15 15 11 22 32 22 8 11 23 9 12 14 15 11 13 16 17 24 19 22 18 25 20 26 18 27 28 21 29 21 30 31 1.4033 1.4314 1.4431 1.2625 1.4025 0.9947 1.2541 1.4168 1.3978 1.0242 1.4338 1.4207 1.4142 1.4966 1.5205 1.4254 1.4147 1.4084 1.0907 1.4177 1.4897 1.4079 1.0936 1.4137 1.0954 1.4136 1.0953 1.094 1.4101 1.0931 1.4133 1.0952 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A51 A52 22 8 8 11 7 7 9 8 8 14 11 11 13 4 4 7 8 8 17 10 10 19 9 9 18 1 1 1 2 2 3 10 10 20 12 12 18 14 14 17 13 13 21 16 16 21 19 19 20 5 5 6 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 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 32 11 23 23 9 12 12 14 15 15 13 16 16 7 10 10 17 24 24 19 22 22 18 25 25 2 3 9 3 9 9 20 26 26 18 27 27 17 28 28 21 29 29 21 30 30 20 31 31 6 13 13 108.7393 128.0516 116.7734 114.9452 119.5084 121.8828 118.6077 120.3684 120.9521 118.6195 122.4402 118.0563 119.1871 125.1651 121.4741 113.1788 120.1685 118.6321 121.1993 119.8918 119.5697 120.4543 120.4903 119.1743 120.3345 106.133 105.8073 113.9918 103.7922 113.1387 113.1143 120.6348 119.4527 119.9034 121.1426 118.8996 119.9563 119.2114 120.0698 120.7183 120.428 118.6876 120.881 120.0571 119.7058 120.2357 119.7904 119.9962 120.2125 121.6728 112.4999 125.8136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D70 D71 32 32 11 11 23 23 8 8 23 23 7 7 12 12 7 7 9 9 8 8 15 15 8 8 8 14 14 14 13 13 16 16 11 11 16 16 11 11 13 13 8 8 24 24 10 10 22 22 10 10 19 19 9 9 25 25 10 10 26 26 12 12 27 27 13 13 29 29 16 16 30 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 9 9 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 22 22 8 8 8 8 11 11 11 11 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 18 18 18 18 20 20 20 20 18 18 18 18 21 21 21 21 21 21 21 6 13 9 12 9 12 4 10 4 10 14 15 14 15 17 24 17 24 18 25 18 25 1 2 3 1 2 3 4 7 4 7 19 22 19 22 20 26 20 26 18 27 18 27 21 29 21 29 5 6 5 6 17 28 17 28 21 30 21 30 14 28 14 28 20 31 20 31 19 31 19 -0.3026 -179.0347 170.6892 -9.7094 -15.1396 164.4618 -2.9894 -178.1249 -177.2503 7.6141 178.4272 -4.4302 -1.1873 175.9553 -178.8112 1.2637 0.7936 -179.1314 0.654 -179.6949 -176.5545 3.0966 174.0573 -64.5474 53.1165 -8.7512 112.6441 -129.6919 73.3938 -111.2684 -100.0883 75.2495 -172.3192 11.0026 1.092 -175.5862 173.2382 -5.6643 -0.4619 -179.3644 0.1361 179.6985 -179.9408 -0.3784 -0.7983 179.863 175.8501 -3.4886 -168.3783 12.9522 14.9625 -163.7069 0.286 -179.9787 -179.361 0.3742 -0.4727 179.9575 178.4248 -1.145 -0.6864 179.5801 179.7558 0.0223 -0.1397 -179.7981 179.1843 -0.4741 0.7756 -179.5667 -179.6569 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 299.16060959999976 AuxInfo=1/0/N:20,21,18,17,16,19,14,12,10,13,9,8,11,22,15,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s8;;s4s7s10;s8;s10;s9;s1s2s3s9;s10;s12;s14s17;s13;s16;s19s20;s5s6s13;s7;s12;s14;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.101942 0.000000 2.105380 2.114816 0.000000 6.367160 4.933590 5.478069 0.000000 8.706863 7.432454 6.846773 4.685121 0.000000 6.806585 5.788919 5.074548 3.399458 2.236249 0.000000 4.283747 2.956234 3.164034 2.318587 4.930868 3.134436 0.000000 3.726936 3.023260 3.138652 2.917875 5.990158 3.934096 1.428736 0.000000 2.413783 2.401605 2.396778 4.282461 7.095519 5.015587 2.469649 1.417600 0.000000 6.328255 4.553576 4.950008 2.398996 3.636991 3.014532 2.430660 3.805559 4.866742 0.000000 5.632188 4.085638 4.511040 1.210705 4.257380 2.880449 1.412745 2.522215 3.773466 1.509728 0.000000 4.852280 4.353258 4.452570 2.803044 6.241978 4.177538 2.460188 1.411819 2.445526 4.456224 2.978552 0.000000 7.172093 5.553985 5.499453 3.315004 2.357181 2.438917 3.335292 4.678289 5.737301 1.405097 2.550841 5.254314 0.000000 2.765988 3.518700 3.411322 5.220742 8.199855 6.025952 3.745423 2.432493 1.408599 6.165867 4.940509 2.793840 7.020137 0.000000 1.344084 1.347382 1.348093 5.102336 7.413237 5.524633 2.952128 2.559263 1.496623 5.022170 4.313670 3.838857 5.861519 2.495598 0.000000 6.546313 4.543190 5.400857 3.226795 4.760816 4.394843 3.241693 4.563668 5.434973 1.398216 2.490794 5.332633 2.428348 6.762493 5.350250 0.000000 5.017619 5.033505 5.055341 4.100060 7.477426 5.355873 3.732438 2.429798 2.814384 5.838666 4.360363 1.388882 6.625748 2.415392 4.309596 6.665881 0.000000 4.152260 4.701397 4.634282 5.156907 8.373384 6.177006 4.239572 2.811076 2.437959 6.577517 5.182520 2.421703 7.404353 1.390504 3.787182 7.293730 1.402449 0.000000 8.108119 6.396319 6.385343 4.565914 2.716962 3.620840 4.579662 5.973123 6.933305 2.428310 3.828144 6.630541 1.402567 8.266798 6.854223 2.801047 8.005815 8.739827 0.000000 7.553511 5.535929 6.292204 4.502806 4.944426 5.139658 4.507278 5.879282 6.679740 2.422518 3.786536 6.689597 2.800372 8.043871 6.415849 1.400047 8.035737 8.641972 2.421550 0.000000 8.276214 6.385659 6.738079 5.047794 4.102020 4.829860 5.054169 6.479493 7.340147 2.799869 4.307800 7.245796 2.426226 8.717624 7.094957 2.424528 8.624721 9.287664 1.398256 1.397155 0.000000 7.397606 6.103779 5.614494 3.545363 1.376443 1.209155 3.554957 4.644747 5.751284 2.510760 2.964854 4.999644 1.484444 6.891613 6.086337 3.791663 6.280116 7.123909 2.495735 4.284634 3.781330 0.000000 3.980846 2.609386 2.498084 3.194275 4.863496 3.199122 1.023824 2.105066 2.678992 2.511234 2.089778 3.329862 3.217241 4.056428 2.653859 3.217635 4.501342 4.795418 4.300931 4.294559 4.745368 3.519848 0.000000 5.838241 5.083087 5.230246 2.127240 5.673470 3.789081 2.686987 2.176497 3.440267 4.128332 2.658859 1.097408 4.839758 3.891235 4.730653 5.095836 2.156574 3.415324 6.223703 6.422848 6.900951 4.525825 3.645776 0.000000 2.407006 3.771777 3.580875 6.259325 9.094306 6.930928 4.637833 3.428771 2.173985 7.039827 5.904098 3.886641 7.887283 1.092988 2.695263 7.548774 3.398978 2.141778 9.076593 8.778238 9.473494 7.790442 4.790510 4.983992 0.000000 6.188512 4.131163 5.385355 3.255047 5.734747 5.101091 3.274801 4.398270 5.161979 2.163268 2.679111 5.165160 3.419324 6.423456 5.080821 1.092522 6.409121 6.963527 3.893536 2.164007 3.413766 4.671856 3.389098 5.026578 7.172446 0.000000 6.077912 6.097569 6.125674 4.525876 7.899234 5.862446 4.609003 3.418157 3.906230 6.511813 5.013650 2.150821 7.242773 3.404280 5.401208 7.380695 1.091863 2.164593 8.637634 8.751019 9.307348 6.798554 5.442228 2.476949 4.296516 7.136016 0.000000 4.775520 5.603564 5.496975 6.151783 9.356712 7.150392 5.328030 3.899619 3.423155 7.658620 6.248354 3.406354 8.473575 2.154422 4.649566 8.366779 2.163759 1.088575 9.816841 9.720508 10.375585 8.139115 5.867282 4.310689 2.462890 8.004018 2.492134 0.000000 8.888694 7.290214 7.044531 5.396029 2.372143 3.860712 5.413796 6.761351 7.718369 3.417954 4.709668 7.363905 2.162674 9.023439 7.645607 3.895628 8.715424 9.468606 1.094646 3.416471 2.169081 2.696512 5.094473 6.920857 9.827410 4.988091 9.307513 10.529662 0.000000 7.964936 5.897188 6.888027 5.303609 6.005701 6.215742 5.303034 6.612364 7.306585 3.409868 4.650048 7.459773 3.891919 8.655189 6.929694 2.160165 8.765719 9.307113 3.411537 1.091551 2.161988 5.376159 5.081527 7.240531 9.329271 2.487126 9.496855 10.369301 4.319792 0.000000 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 1.13094 0.86128 1.02845 0.89267 1.24051 1.29919 1.40942 0.36334 0.41740 0.49240 1.13095 0.86128 1.02720 0.89806 1.31509 1.39108 1.24189 0.42613 0.47469 0.37490 1.13095 0.86129 1.02686 0.89991 1.34859 1.35288 1.24642 0.45614 0.45162 0.37216 1.13244 0.85922 0.97366 0.83955 1.31538 1.06838 1.03027 0.41529 0.19806 0.34929 1.13230 0.85945 0.94859 0.88155 1.18765 1.21317 1.06653 0.39657 0.45960 0.28931 1.13245 0.85921 0.97131 0.84933 1.12283 1.07227 1.21598 0.23739 0.36341 0.38741 1.15915 0.83106 0.82192 0.76434 0.95859 1.01596 1.13949 0.11101 0.23363 0.43626 1.17437 0.81393 0.76513 0.32889 0.82330 0.94696 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1.17438 0.81412 0.75634 0.52532 0.91342 0.80931 0.89968 0.15417 0.19562 -0.02103 1.17453 0.81373 0.80548 0.21891 0.83126 0.77817 0.87645 0.09501 0.16511 0.15610 0.48983 0.16945 0.50305 0.19594 0.51329 0.22514 0.51450 0.22329 0.51655 0.24388 0.51768 0.24119 0.51058 0.20988 0.51634 0.24014 0.51654 0.24030 0.46795 0.14388 -1.8821 -0.0742 -0.7617 2.0318 -101.2274 -129.1630 -118.6520 14.7834 1.3609 -7.0162 15.1200 -12.8155 -2.3045 14.7834 1.3609 -7.0162 1.1173 32.3185 -43.0209 -6.2914 6.3102 -19.6195 -53.5156 2.6751 -24.8165 26.3436 -5667.7367 -1649.6592 -879.5775 286.3926 -153.4835 104.5051 156.3373 -33.2544 101.9223 -1275.3423 -1149.9546 -436.6896 -17.4201 -30.0853 -37.7200 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 0 299.16060959999976 AuxInfo=1/0/N:20,21,18,17,16,19,14,12,10,13,9,8,11,22,15,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s8;;s4s7s10;s8;s10;s9;s1s2s3s9;s10;s12;s14s17;s13;s16;s19s20;s5s6s13;s7;s12;s14;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265874 0.000000 2.270472 2.261936 0.000000 6.551249 5.205293 5.197764 0.000000 8.803218 7.857249 6.654041 4.625233 0.000000 6.912457 6.192463 4.966845 3.109128 2.320931 0.000000 4.290067 3.106924 2.852049 2.362272 5.193795 3.313407 0.000000 3.762677 3.110324 3.026230 2.999830 6.268920 4.131303 1.416776 0.000000 2.432481 2.443846 2.453231 4.407190 7.350813 5.226948 2.462579 1.433836 0.000000 6.304938 4.710979 4.439148 2.431091 3.716875 2.946318 2.436930 3.814374 4.861125 0.000000 5.671767 4.269394 4.103742 1.262493 4.346719 2.776538 1.397772 2.530268 3.793018 1.520472 0.000000 4.885082 4.396936 4.387540 2.902246 6.595994 4.394263 2.480315 1.420712 2.454597 4.529872 3.036830 0.000000 7.255701 5.885457 5.176207 3.245749 2.405287 2.445035 3.501205 4.833411 5.884808 1.425429 2.582416 5.451661 0.000000 2.751639 3.466998 3.594161 5.386397 8.501784 6.273373 3.757665 2.471043 1.414185 6.189966 4.993703 2.829285 7.193658 0.000000 1.403258 1.431367 1.443133 5.184052 7.576783 5.691894 2.903494 2.550144 1.496643 4.934174 4.275103 3.835813 5.937060 2.503489 0.000000 6.432776 4.505795 4.750845 3.359004 4.851161 4.347105 3.143007 4.471164 5.311076 1.414658 2.517229 5.323176 2.449459 6.666334 5.122182 0.000000 5.032019 5.018122 5.097626 4.245156 7.859970 5.600470 3.759699 2.452206 2.815406 5.927090 4.442028 1.408443 6.840099 2.433767 4.310231 6.666451 0.000000 4.158527 4.656214 4.790384 5.330600 8.733528 6.439675 4.269917 2.853568 2.450022 6.646728 5.263708 2.457945 7.612335 1.407909 3.804788 7.258089 1.413639 0.000000 8.193215 6.715950 6.066018 4.515408 2.765480 3.683694 4.738118 6.123159 7.077885 2.460915 3.869345 6.822699 1.417739 8.434580 6.927682 2.821959 8.216709 8.943659 0.000000 7.466896 5.542844 5.698919 4.600560 5.036751 5.142320 4.477093 5.838118 6.603511 2.457205 3.826864 6.718555 2.830303 7.984496 6.237119 1.413674 8.070218 8.640188 2.442542 0.000000 8.290735 6.572894 6.298928 5.071038 4.173929 4.877848 5.134945 6.548240 7.390482 2.842409 4.356354 7.367165 2.454271 8.785179 7.061485 2.448904 8.757992 9.400441 1.410126 1.413264 0.000000 7.518803 6.522109 5.430182 3.405632 1.402520 1.254051 3.792553 4.888695 5.987724 2.519299 2.986460 5.288632 1.489708 7.164385 6.251293 3.810530 6.591380 7.432035 2.523919 4.318040 3.817957 0.000000 3.869726 2.683795 2.081938 3.221714 5.211862 3.529897 1.024151 2.088869 2.620935 2.477696 2.051865 3.365403 3.436812 4.021879 2.511909 2.998912 4.530089 4.803767 4.508788 4.179596 4.815306 3.860283 0.000000 5.862871 5.133273 5.089761 2.172741 6.052100 3.977807 2.702969 2.166357 3.439072 4.224909 2.717360 1.090699 5.041610 3.919943 4.710979 5.127572 2.182860 3.450560 6.421051 6.488429 7.041334 4.814718 3.696996 0.000000 2.346728 3.659379 3.831979 6.419698 9.360020 7.165683 4.629121 3.456196 2.168810 7.027063 5.935703 3.922845 8.027775 1.093619 2.688913 7.403978 3.430118 2.175653 9.208469 8.664126 9.494721 8.035629 4.718153 5.013465 0.000000 5.989691 3.884711 4.637323 3.465095 5.830718 5.029159 3.057034 4.190268 4.911174 2.173721 2.698781 5.059151 3.441845 6.204761 4.715296 1.095398 6.311079 6.816986 3.917228 2.177701 3.440396 4.689600 2.994882 4.978483 6.902434 0.000000 6.097160 6.076593 6.166636 4.657295 8.305129 6.095552 4.638716 3.437356 3.910673 6.618695 5.102075 2.162043 7.463726 3.428270 5.405334 7.413080 1.095290 2.178150 8.857969 8.813627 9.458356 7.113309 5.484275 2.502914 4.339601 7.081449 0.000000 4.777189 5.533797 5.705105 6.338541 9.732845 7.423622 5.363823 3.947540 3.440493 7.736683 6.339707 3.449599 8.689755 2.173128 4.675281 8.339324 2.185208 1.093984 10.029326 9.723170 10.494214 8.458004 5.879408 4.357252 2.508393 7.867559 2.519401 0.000000 9.010029 7.673068 6.813479 5.299477 2.382933 3.953392 5.609350 6.954818 7.915258 3.443046 4.742764 7.594219 2.166285 9.247280 7.779929 3.914928 8.970561 9.724482 1.093126 3.439798 2.183047 2.717912 5.373750 7.148463 10.020934 5.010212 9.569107 10.796860 0.000000 7.819064 5.780653 6.236442 5.435843 6.104448 6.216417 5.224989 6.515825 7.161148 3.445269 4.689989 7.438337 3.925454 8.519370 6.672068 2.175387 8.742389 9.235804 3.436966 1.095174 2.180713 5.412894 4.888810 7.265974 9.129305 2.502555 9.507190 10.299061 4.350129 0.000000 9.178453 7.458476 7.190660 6.135637 4.807904 5.824474 6.209211 7.623047 8.419228 3.937247 5.450401 8.461051 3.445302 9.822348 8.001818 3.442159 9.850344 10.474344 2.175046 2.180189 1.094842 4.696274 5.837564 8.130686 10.497136 4.346113 10.552440 11.567908 2.518570 2.515683 0.000000 9.083137 8.343850 6.984695 5.019267 0.994679 2.383838 5.594061 6.511104 7.577962 4.461334 4.843476 6.713076 3.260056 8.626233 7.908144 5.693772 7.881123 8.767487 3.749750 5.983807 5.159679 1.962857 5.668232 6.163129 9.486059 6.622006 8.253760 9.713583 3.330984 7.061471 5.789206 0.000000 0.4569472 0.1728119 0.1483406 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= 234 234 235 235 235 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 11628 NPrTT= 61218 LenC2= 9964 LenP2D= 31971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.77D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1155.79791637637 -1155.65732564263 0.140590733742 -1156.08155669967 -0.424231057038 -1156.11553502459 -0.033978324918 -1156.21357345547 -0.098038430879 -1156.21888810943 -0.005314653968 -1156.21947236400 -0.000584254562 -1156.21954997065 -0.000077606654 -1156.21956020115 -0.000010230499 -1156.21966584476 -0.000105643611 -1156.21966603694 -0.000000192182 -1156.21966625059 -0.000000213653 -1156.21966644791 -0.000000197320 -1156.21966649132 -0.000000043402 -1156.21966649398 -0.000000002663 -1156.21966649409 -0.000000000111 -1156.21966649411 -0.000000000018 -1156.21966649415 -0.000000000043 -1156.21966649 18 1.152335667879e+03 -6.279237275586e+03 2.187951767755e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.40494130e-01 -2.91854544e-02 -2.99660647e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 9 9 9 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.067664862 -0.019512980 0.006792870 -0.046277365 -0.001327260 0.059750636 -0.038279096 -0.016024495 -0.067183840 0.000770613 0.069753826 0.024020982 -0.027823966 0.005539734 -0.013018650 0.070073823 0.012119725 -0.012536978 0.004401208 0.003188810 0.000309221 -0.017339875 -0.004330379 0.001478726 0.008079359 0.001590258 0.000158540 0.011688063 0.001412859 -0.001127130 0.005419580 -0.069984589 -0.025047237 -0.013129293 0.009482812 -0.001040015 0.000629181 0.003904156 -0.005903322 0.005948036 -0.012280384 -0.000368450 0.010304760 0.033439347 0.000155004 0.003037210 -0.001201418 0.008853336 0.007841008 0.007554347 -0.000276253 0.008617072 0.008316139 -0.000961940 -0.010955638 -0.001665088 -0.007056478 -0.001160900 -0.005147805 0.011565389 -0.010619646 -0.004388291 -0.002623069 -0.046372472 -0.010183824 0.012538960 -0.001533873 0.000397305 0.002580577 0.003695821 -0.005409252 -0.000118484 -0.001083136 -0.002858096 0.000927903 0.001402000 0.000475616 0.000803621 -0.000121444 0.002186490 -0.000333031 0.004011171 0.000393944 -0.000186710 0.001400136 0.000404527 0.000695399 -0.000659106 -0.001217360 0.002078665 -0.002345777 -0.001449681 0.000092228 0.002717686 -0.003178994 0.004979530 0.070073823 0.020362928 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1156.25148103444 -1156.25150499839 -0.000023963950 -1156.25150426838 0.000000730018 -1156.25150514605 -0.000000877672 -1156.25150516931 -0.000000023257 -1156.25150517886 -0.000000009553 -1156.25150517911 -0.000000000248 -1156.25150517917 -0.000000000060 -1156.25150517916 0.000000000010 -1156.25150518 9 1.150970649216e+03 -6.236893011838e+03 2.167674086469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425390594. IVT= 194294 IEndB= 194294 NGot= 939524096 MDV= 521132143 LenX= 521132143 LenY= 521074102 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= 28920 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -24.318871 -24.311991 -24.307493 -18.820250 -18.776005 -18.755251 -14.057046 -10.162260 -10.049434 -10.025995 -9.984595 -9.953113 -9.950575 -9.948725 -9.936131 -9.935531 -9.934897 -9.933987 -9.932394 -9.928353 -9.924123 -9.919066 -1.196351 -1.124573 -1.112638 -1.026405 -0.969462 -0.945466 -0.883920 -0.811770 -0.800909 -0.734246 -0.724298 -0.718844 -0.694707 -0.649184 -0.626950 -0.606019 -0.584999 -0.577350 -0.559974 -0.533641 -0.529217 -0.521741 -0.521069 -0.500684 -0.484276 -0.468224 -0.439756 -0.436143 -0.428452 -0.422219 -0.421386 -0.410878 -0.407138 -0.401983 -0.400344 -0.396514 -0.387301 -0.375439 -0.371783 -0.366418 -0.364951 -0.355995 -0.353138 -0.348394 -0.343856 -0.339053 -0.335590 -0.331238 -0.328323 -0.289767 -0.283553 -0.256958 -0.255807 -0.253940 -0.243712 -0.220231 -0.216371 -0.104723 -0.084614 -0.068723 -0.060867 -0.022205 -0.013359 0.012414 0.030950 0.033652 0.035913 0.071277 0.081405 0.083513 0.099126 0.111630 0.116694 0.118539 0.124080 0.133005 0.139146 0.139551 0.152515 0.158405 0.171197 0.182189 0.188446 0.195734 0.209015 0.217801 0.225833 0.228599 0.237036 0.240578 0.250157 0.253282 0.259132 0.267773 0.271857 0.281330 0.281772 0.289179 0.295387 0.305267 0.315192 0.324149 0.327709 0.337166 0.342294 0.351096 0.353606 0.354647 0.358558 0.363063 0.367567 0.377346 0.384839 0.387253 0.387496 0.397155 0.399485 0.406843 0.411920 0.415327 0.422034 0.429337 0.435862 0.444108 0.451205 0.464527 0.480747 0.486802 0.504784 0.520588 0.530876 0.539076 0.561393 0.573473 0.580705 0.592315 0.600442 0.606539 0.612659 0.616171 0.633699 0.652743 0.663323 0.670925 0.688096 0.689996 0.705695 0.726986 0.732354 0.743503 0.770287 0.781898 0.796542 0.812902 0.817978 0.839676 0.866715 0.888897 0.894075 0.901440 0.908349 0.921187 0.932523 0.958658 0.969031 0.973193 0.983684 0.993592 1.008046 1.014434 1.030746 1.035227 1.051350 1.085531 1.094742 1.103557 1.117372 1.123974 1.148076 1.170661 1.172089 1.192720 1.221870 1.249589 1.272132 1.295233 1.352236 1.427056 1.455423 1.513854 1.619722 1.703584 1.746106 1.762318 1.878194 2.194922 22.212687 22.293074 22.405823 22.468840 22.532338 22.546719 22.552700 22.559367 22.575781 22.647980 22.648356 22.667246 22.674081 22.757411 22.761583 31.504347 41.454819 41.537251 41.554218 52.888421 52.939954 53.057013 37.166371 37.167076 37.166996 29.116128 29.116814 29.116816 22.043758 15.964746 15.955992 15.956216 15.956209 15.952687 15.953398 15.952729 15.955704 15.954571 15.954575 15.954162 15.955663 15.955493 15.955578 15.953898 3.304306 3.860347 3.891964 2.505677 2.460014 2.850537 2.096604 1.545486 1.618346 1.797769 1.658405 1.643365 1.705460 2.284983 1.795699 1.702411 1.804899 1.648691 1.690650 1.762052 1.892536 2.655250 2.263647 1.360967 1.680428 1.651978 1.469828 1.415303 1.586914 1.705867 1.932665 1.463433 1.653267 1.664183 2.833381 2.687283 1.911532 2.108018 2.765759 2.814117 2.715083 2.103851 3.420051 1.407593 1.656596 1.675648 1.612517 1.507355 1.699969 1.861341 2.067851 1.398415 1.273430 1.290399 2.436473 2.056314 1.932834 1.825390 1.830424 1.570607 1.577965 2.037601 1.978928 3.253100 1.604656 3.582734 2.886954 1.716943 1.752323 1.668165 1.517688 2.312274 1.193313 1.399142 1.320522 1.456562 1.543383 1.864938 1.893453 1.705602 1.519016 1.800433 1.877756 1.661536 1.462790 1.398130 1.237150 1.824863 1.428189 1.362644 1.304335 1.599244 1.357360 1.702734 1.678350 1.507310 1.449842 1.640667 1.790542 1.575145 1.805308 1.703982 1.852840 1.711248 1.837117 1.992830 1.601213 1.714058 2.000746 1.690989 1.905891 1.904982 1.616101 1.863801 1.821897 1.986473 1.897716 1.910704 1.723474 2.281570 2.058710 2.226063 2.261372 2.177121 2.191033 1.945913 2.228002 2.011216 2.426554 2.513318 1.782782 2.298558 2.178467 2.169451 2.188223 2.127057 3.294752 3.033603 2.451366 2.281083 2.109228 2.465124 2.478992 2.562874 2.521436 2.598337 2.587905 2.766402 2.376614 2.990152 2.862022 3.098938 2.876718 2.837849 2.744322 2.929301 2.901840 2.960563 3.022680 2.932013 3.072828 2.946043 2.850565 3.001164 2.990174 3.147944 3.002355 2.998648 2.869531 3.095631 2.974175 2.805696 3.061714 2.955922 3.352434 3.126589 2.942754 2.844843 2.903128 2.887249 2.959547 3.115694 2.919147 3.228016 2.913709 2.738697 2.889037 3.276318 2.996888 3.650781 4.787446 5.191307 5.209273 6.256975 6.419505 6.467114 57.408062 57.408502 57.394981 57.405438 57.401151 57.407226 57.404277 57.404668 57.399022 57.394753 57.395581 57.399994 57.398355 57.382772 57.384401 80.071895 105.852827 105.842435 105.842444 135.442966 135.434944 135.431616 1.150970649216D+03 PT4771.800S 2018-03-12T12:15:24.000+01:00 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 29 30 31 32 F F F O O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.135592 -0.141280 -0.146816 -0.181530 -0.434718 -0.211577 -0.471415 0.397843 0.061267 0.176048 0.109293 -0.294692 0.091210 -0.343882 0.239121 -0.356889 -0.241570 -0.237210 -0.323203 -0.218884 -0.221346 0.085249 0.340717 0.301011 0.261570 0.262205 0.239567 0.241130 0.279533 0.243514 0.243163 0.388165 0.00000 -18.75525 -14.05705 -10.16226 -10.04943 -10.02600 -9.98460 -9.95311 -9.95057 -9.94872 -9.93613 -9.93553 -9.93490 -9.93399 -9.93239 -9.92835 -9.92412 -9.91907 -1.19635 -1.12457 -1.11264 -1.02640 -0.96946 -0.94547 -0.88392 -0.81177 -0.80091 -0.73425 -0.72430 -0.71884 -0.69471 -0.64918 -0.62695 -0.60602 -0.58500 -0.57735 -0.55997 -0.53364 -0.52922 -0.52174 -0.52107 -0.50068 -0.48428 -0.46822 -0.43976 -0.43614 -0.42845 -0.42222 -0.42139 -0.41088 -0.40714 -0.40198 -0.40034 -0.39651 -0.38730 -0.37544 -0.37178 -0.36642 -0.36495 -0.35599 -0.35314 -0.34839 -0.34386 -0.33905 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5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S 1.13102 0.86123 1.03155 0.90904 1.21246 1.29580 1.40451 0.38371 0.42456 0.49626 1.13104 0.86123 1.03081 0.91443 1.35060 1.40084 1.15275 0.47245 0.49106 0.36084 1.13103 0.86125 1.02860 0.92023 1.25502 1.37702 1.27321 0.42253 0.48363 0.43241 1.13253 0.85914 0.97604 0.86612 1.31783 1.03414 1.02121 0.43576 0.20494 0.37161 1.13236 0.85938 0.95260 0.89293 1.16381 1.22741 1.05518 0.39745 0.47185 0.28237 1.13254 0.85913 0.97605 0.86746 1.08312 1.05881 1.22935 0.25095 0.36690 0.41160 1.15913 0.83107 0.82325 0.75640 0.96387 1.01198 1.14978 0.08949 0.20943 0.46113 1.17438 0.81396 0.76573 0.32710 0.82286 0.94589 0.79967 -0.10127 -0.14170 0.18515 1.17421 0.81400 0.74540 0.42936 0.93370 0.84437 0.87363 -0.05950 -0.10271 0.24950 1.17435 0.81377 0.75283 0.46957 0.88669 0.81188 0.90078 -0.04388 0.11540 -0.04666 1.17451 0.81391 0.78679 0.29621 0.88170 0.86372 0.74173 0.10740 0.05259 0.16036 1.17435 0.81405 0.75443 0.55030 0.95332 0.91569 0.75789 0.06544 0.10144 0.22655 1.17433 0.81386 0.75179 0.48566 0.90887 0.83267 0.87165 -0.10486 0.14601 0.01085 1.17439 0.81404 0.75455 0.56484 0.91929 0.94715 0.74475 0.09091 0.09455 0.23069 1.17491 0.81363 0.81148 0.39043 0.68694 0.89913 0.69003 0.10116 0.10635 0.08470 1.17439 0.81402 0.75482 0.54555 0.90885 0.80451 0.89888 0.14909 0.15842 0.13533 1.17444 0.81408 0.75874 0.54439 0.91786 0.94793 0.73104 -0.02730 0.12548 0.23468 1.17438 0.81417 0.75358 0.52952 0.94175 0.90757 0.76585 0.13153 -0.02081 0.24255 1.17440 0.81397 0.75578 0.57054 0.89898 0.79042 0.91472 0.13974 0.15380 0.11928 1.17444 0.81412 0.76005 0.52327 0.88835 0.80022 0.90614 0.00961 0.19663 0.14264 1.17441 0.81414 0.75637 0.53581 0.91528 0.80863 0.88204 0.13653 0.19045 0.00354 1.17462 0.81376 0.80414 0.25809 0.81243 0.76654 0.86377 0.08626 0.17040 0.15246 0.48712 0.15587 0.50371 0.18176 0.51210 0.22411 0.51333 0.22628 0.51452 0.24791 0.51446 0.24542 0.51090 0.20843 0.51434 0.24459 0.51439 0.24481 0.47127 0.13982 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 32 F F F O O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.150141 -0.166050 -0.184940 -0.219330 -0.435353 -0.235911 -0.455530 0.408231 0.098053 0.165269 0.121084 -0.313473 0.109186 -0.335162 0.241247 -0.343854 -0.221336 -0.240096 -0.331625 -0.215448 -0.217210 0.097527 0.357019 0.314524 0.263787 0.260391 0.237569 0.240123 0.280675 0.241075 0.240796 0.388902 0.00000 -4.31608725e-01 -2.36336623e-01 -8.36997246e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.0970 -0.6007 -0.2127 1.2687 -98.5571 -130.5187 -119.0225 15.1977 1.5420 -6.1212 17.4757 -14.4859 -2.9898 15.1977 1.5420 -6.1212 15.7413 20.3182 -43.7248 2.1893 4.5759 -16.5828 -51.7199 1.5485 -16.7321 28.0555 -5759.3226 -1681.3809 -882.1249 258.8251 -217.5032 97.5104 193.4329 -105.4984 133.5563 -1293.7327 -1187.4226 -439.0890 -19.4163 -63.5988 -46.4486 0 -1156.2515052 7.22E-9 1.776E-5 12.9927674,-10.7699481,-2.2228193,11.2991244,1.1464574,-4.5509268 C01 [X(C15H10F3N1O3)] -0.4316087 -0.2363366 -0.0836997 @ -0.000012859 0.000003784 -0.000007243 0.000013817 0.000003577 -0.000036933 -0.000055346 -0.000023244 -0.000052971 0.000000409 0.000016650 -0.000001691 -0.000022737 0.000013880 -0.000005889 0.000021600 0.000002704 -0.000002451 -0.000031164 -0.000000811 -0.000002500 0.000018901 -0.000005196 0.000008604 -0.000023672 0.000034518 -0.000010757 -0.000009778 -0.000006449 -0.000001919 0.000030357 -0.000001343 0.000024317 0.000000536 -0.000000738 -0.000002024 -0.000010530 -0.000005821 -0.000000177 0.000005093 -0.000019461 0.000012273 0.000047266 -0.000028703 0.000099948 0.000003949 0.000001720 -0.000004230 0.000004195 0.000002241 0.000002865 0.000005376 -0.000007452 0.000006729 0.000002009 0.000009446 -0.000012074 -0.000005299 -0.000002160 -0.000002897 -0.000004997 0.000005875 -0.000002910 0.000010764 0.000011155 0.000003951 0.000003873 -0.000001219 -0.000013531 0.000003404 -0.000005714 0.000004807 0.000000448 -0.000008092 0.000000585 -0.000002295 -0.000000206 -0.000001652 0.000004468 -0.000005003 0.000009448 0.000004576 -0.000009014 0.000007206 -0.000001655 0.000008662 -0.000004562 -0.000004696 0.000003552 -0.000003398 -0.000003470 0.000003288 -0.000010151 0.000007457 0.000009574 -0.000000775 299.16060959999976 AuxInfo=1/0/N:20,21,18,17,16,19,14,12,10,13,9,8,11,22,15,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s8;;s4s7s10;s8;s10;s9;s1s2s3s9;s10;s12;s14s17;s13;s16;s19s20;s5s6s13;s7;s12;s14;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000274289 EM64L-G09RevD.01 12-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H10F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.16060959999976 0 1 AuxInfo=1/0/N:20,21,18,17,16,19,14,12,10,13,9,8,11,22,15,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s8;;s4s7s10;s8;s10;s9;s1s2s3s9;s10;s12;s14s17;s13;s16;s19s20;s5s6s13;s7;s12;s14;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4960.inp" -scrdir="/scratch/" chk=000274289-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 000274289 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 19 19 19 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000193 0.000053 0.084440 0.030377 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.918207e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.9967049665 240 568 240 79 79 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 32 32 32 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 0 299.16060959999976 AuxInfo=1/0/N:20,21,18,17,16,19,14,12,10,13,9,8,11,22,15,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s8;;s4s7s10;s8;s10;s9;s1s2s3s9;s10;s12;s14s17;s13;s16;s19s20;s5s6s13;s7;s12;s14;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265874 0.000000 2.270473 2.261936 0.000000 6.551249 5.205293 5.197764 0.000000 8.803218 7.857250 6.654042 4.625233 0.000000 6.912457 6.192463 4.966845 3.109128 2.320932 0.000000 4.290068 3.106924 2.852050 2.362272 5.193795 3.313407 0.000000 3.762678 3.110325 3.026230 2.999830 6.268920 4.131302 1.416776 0.000000 2.432482 2.443846 2.453232 4.407190 7.350814 5.226948 2.462579 1.433836 0.000000 6.304939 4.710979 4.439148 2.431091 3.716876 2.946318 2.436930 3.814374 4.861125 0.000000 5.671768 4.269395 4.103742 1.262493 4.346719 2.776538 1.397773 2.530268 3.793018 1.520472 0.000000 4.885083 4.396936 4.387541 2.902247 6.595994 4.394263 2.480315 1.420712 2.454597 4.529873 3.036831 0.000000 7.255701 5.885457 5.176207 3.245749 2.405287 2.445035 3.501205 4.833411 5.884809 1.425429 2.582416 5.451662 0.000000 2.751639 3.466998 3.594161 5.386397 8.501784 6.273372 3.757664 2.471043 1.414185 6.189966 4.993703 2.829284 7.193658 0.000000 1.403259 1.431367 1.443133 5.184052 7.576783 5.691894 2.903493 2.550144 1.496643 4.934173 4.275103 3.835812 5.937060 2.503489 0.000000 6.432776 4.505795 4.750845 3.359004 4.851161 4.347105 3.143007 4.471163 5.311076 1.414658 2.517229 5.323176 2.449458 6.666334 5.122182 0.000000 5.032020 5.018122 5.097627 4.245157 7.859971 5.600470 3.759699 2.452206 2.815406 5.927091 4.442029 1.408444 6.840099 2.433767 4.310231 6.666452 0.000000 4.158528 4.656215 4.790385 5.330601 8.733528 6.439675 4.269917 2.853568 2.450022 6.646729 5.263709 2.457944 7.612336 1.407909 3.804788 7.258089 1.413639 0.000000 8.193216 6.715950 6.066018 4.515407 2.765481 3.683694 4.738119 6.123158 7.077885 2.460915 3.869345 6.822699 1.417739 8.434580 6.927681 2.821959 8.216710 8.943659 0.000000 7.466896 5.542844 5.698919 4.600559 5.036751 5.142320 4.477094 5.838118 6.603511 2.457204 3.826863 6.718555 2.830303 7.984496 6.237119 1.413674 8.070219 8.640188 2.442542 0.000000 8.290736 6.572895 6.298928 5.071038 4.173929 4.877848 5.134946 6.548240 7.390482 2.842408 4.356354 7.367166 2.454270 8.785179 7.061485 2.448904 8.757993 9.400442 1.410126 1.413265 0.000000 7.518803 6.522109 5.430182 3.405632 1.402521 1.254051 3.792553 4.888694 5.987724 2.519299 2.986459 5.288631 1.489708 7.164384 6.251292 3.810529 6.591380 7.432035 2.523919 4.318040 3.817956 0.000000 3.869726 2.683795 2.081938 3.221714 5.211863 3.529897 1.024151 2.088869 2.620935 2.477696 2.051865 3.365404 3.436812 4.021879 2.511908 2.998911 4.530090 4.803768 4.508788 4.179595 4.815306 3.860283 0.000000 5.862871 5.133273 5.089761 2.172741 6.052100 3.977807 2.702968 2.166357 3.439072 4.224910 2.717360 1.090699 5.041610 3.919942 4.710978 5.127572 2.182861 3.450560 6.421050 6.488429 7.041334 4.814718 3.696997 0.000000 2.346729 3.659379 3.831979 6.419698 9.360020 7.165682 4.629120 3.456196 2.168809 7.027063 5.935704 3.922844 8.027775 1.093619 2.688913 7.403978 3.430118 2.175653 9.208470 8.664126 9.494721 8.035628 4.718153 5.013464 0.000000 5.989691 3.884711 4.637323 3.465095 5.830718 5.029159 3.057035 4.190268 4.911174 2.173721 2.698780 5.059151 3.441845 6.204761 4.715296 1.095398 6.311080 6.816986 3.917228 2.177701 3.440396 4.689600 2.994881 4.978483 6.902434 0.000000 6.097160 6.076593 6.166636 4.657296 8.305130 6.095552 4.638716 3.437357 3.910673 6.618696 5.102076 2.162043 7.463726 3.428270 5.405334 7.413080 1.095290 2.178150 8.857970 8.813627 9.458357 7.113309 5.484275 2.502914 4.339601 7.081449 0.000000 4.777189 5.533797 5.705106 6.338541 9.732846 7.423622 5.363823 3.947541 3.440493 7.736684 6.339707 3.449599 8.689756 2.173128 4.675281 8.339324 2.185208 1.093984 10.029326 9.723170 10.494215 8.458004 5.879409 4.357252 2.508392 7.867559 2.519402 0.000000 9.010029 7.673068 6.813478 5.299477 2.382934 3.953392 5.609350 6.954818 7.915258 3.443046 4.742764 7.594219 2.166285 9.247279 7.779928 3.914927 8.970562 9.724482 1.093126 3.439797 2.183046 2.717912 5.373749 7.148463 10.020933 5.010211 9.569107 10.796860 0.000000 7.819064 5.780653 6.236442 5.435842 6.104449 6.216417 5.224989 6.515825 7.161148 3.445269 4.689989 7.438337 3.925455 8.519370 6.672068 2.175388 8.742390 9.235804 3.436967 1.095174 2.180714 5.412895 4.888809 7.265974 9.129305 2.502554 9.507190 10.299061 4.350129 0.000000 9.178453 7.458476 7.190659 6.135636 4.807904 5.824474 6.209211 7.623047 8.419228 3.937246 5.450400 8.461051 3.445302 9.822347 8.001818 3.442159 9.850344 10.474344 2.175045 2.180189 1.094842 4.696274 5.837563 8.130686 10.497135 4.346113 10.552440 11.567908 2.518570 2.515684 0.000000 9.083137 8.343851 6.984695 5.019267 0.994678 2.383839 5.594061 6.511103 7.577962 4.461334 4.843475 6.713076 3.260055 8.626232 7.908144 5.693771 7.881123 8.767487 3.749750 5.983807 5.159678 1.962858 5.668232 6.163129 9.486059 6.622006 8.253760 9.713584 3.330984 7.061471 5.789205 0.000000 C15H10F3NO3 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 0 299.16060959999976 AuxInfo=1/0/N:20,21,18,17,16,19,14,12,10,13,9,8,11,22,15,1,2,3,7,4,5,6/E:(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,22.1/rA:32FFFO1OO1NC3C3C3C3C3C3C3CC3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;;;;s7;s8;;s4s7s10;s8;s10;s9;s1s2s3s9;s10;s12;s14s17;s13;s16;s19s20;s5s6s13;s7;s12;s14;s16;s17;s18;s19;s20;s21;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4569471 0.1728119 0.1483405 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= 11628 NPrTT= 61218 LenC2= 9964 LenP2D= 31971. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 6.77D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 234 234 234 234 234 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1155.81639893670 -1154.92172188759 0.894677049108 -1155.62870122151 -0.706979333914 -1156.08176693048 -0.453065708976 -1156.21871075130 -0.136943820821 -1156.24349796624 -0.024787214943 -1156.24941429762 -0.005916331374 -1156.25135372075 -0.001939423129 -1156.25146520669 -0.000111485938 -1156.25148259214 -0.000017385449 -1156.25143907105 0.000043521088 -1156.25143757194 0.000001499108 -1156.25143964518 -0.000002073244 -1156.25143966290 -0.000000017718 -1156.25143976334 -0.000000100435 -1156.25143976891 -0.000000005572 -1156.25143976906 -0.000000000148 -1156.25143976905 0.000000000003 -1156.25143976904 0.000000000010 -1156.25143977 19 1.150970997109e+03 -6.236893544941e+03 2.167674403096e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390986. IVT= 194686 IEndB= 194686 NGot= 939524096 MDV= 521131751 LenX= 521131751 LenY= 521073710 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= 28920 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523532 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425206024. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.28D-14 1.01D-09 XBig12= 5.21D+02 1.02D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.28D-14 1.01D-09 XBig12= 1.77D+02 2.60D+00. 96 vectors produced by pass 2 Test12= 1.28D-14 1.01D-09 XBig12= 6.15D-01 7.19D-02. 96 vectors produced by pass 3 Test12= 1.28D-14 1.01D-09 XBig12= 5.02D-04 1.80D-03. 88 vectors produced by pass 4 Test12= 1.28D-14 1.01D-09 XBig12= 1.13D-07 2.44D-05. 22 vectors produced by pass 5 Test12= 1.28D-14 1.01D-09 XBig12= 1.03D-11 1.88D-07. 3 vectors produced by pass 6 Test12= 1.28D-14 1.01D-09 XBig12= 2.19D-15 3.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 497 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 185.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.471 -30.598 183.131 -3.347 -8.900 118.411 454.746 -51.170 375.806 -0.794 -7.637 224.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2668S 2018-03-12T12:27:09.000+01:00 -24.31887 -24.31199 -24.30750 -18.82025 -18.77601 -18.75526 -14.05706 -10.16226 -10.04943 -10.02599 -9.98458 -9.95309 -9.95056 -9.94871 -9.93611 -9.93552 -9.93488 -9.93397 -9.93238 -9.92835 -9.92411 -9.91906 -1.19635 -1.12457 -1.11264 -1.02641 -0.96946 -0.94547 -0.88392 -0.81176 -0.80090 -0.73424 -0.72429 -0.71884 -0.69470 -0.64918 -0.62695 -0.60602 -0.58500 -0.57734 -0.55997 -0.53364 -0.52922 -0.52174 -0.52107 -0.50068 -0.48427 -0.46822 -0.43975 -0.43614 -0.42845 -0.42222 -0.42138 -0.41088 -0.40714 -0.40198 -0.40035 -0.39651 -0.38730 -0.37544 -0.37178 -0.36642 -0.36495 -0.35599 -0.35314 -0.34839 -0.34385 -0.33905 -0.33559 -0.33123 -0.32832 -0.28977 -0.28355 -0.25696 -0.25580 -0.25394 -0.24371 -0.22023 -0.21637 -0.10472 -0.08461 -0.06871 -0.06086 -0.02220 -0.01336 0.01241 0.03095 0.03365 0.03591 0.07128 0.08142 0.08353 0.09914 0.11163 0.11670 0.11855 0.12409 0.13303 0.13915 0.13955 0.15252 0.15841 0.17121 0.18220 0.18846 0.19576 0.20904 0.21784 0.22585 0.22859 0.23706 0.24062 0.25018 0.25334 0.25916 0.26782 0.27186 0.28139 0.28188 0.28921 0.29535 0.30532 0.31519 0.32414 0.32768 0.33720 0.34229 0.35111 0.35363 0.35464 0.35857 0.36309 0.36759 0.37736 0.38488 0.38733 0.38754 0.39716 0.39952 0.40684 0.41194 0.41533 0.42206 0.42933 0.43588 0.44412 0.45119 0.46453 0.48076 0.48682 0.50479 0.52058 0.53091 0.53909 0.56142 0.57350 0.58070 0.59231 0.60045 0.60656 0.61269 0.61619 0.63371 0.65277 0.66330 0.67095 0.68810 0.68999 0.70566 0.72698 0.73237 0.74350 0.77028 0.78189 0.79654 0.81290 0.81798 0.83967 0.86674 0.88890 0.89409 0.90145 0.90835 0.92118 0.93253 0.95866 0.96905 0.97321 0.98375 0.99359 1.00809 1.01444 1.03079 1.03524 1.05140 1.08557 1.09474 1.10366 1.11739 1.12400 1.14806 1.17067 1.17212 1.19278 1.22188 1.24957 1.27216 1.29525 1.35227 1.42710 1.45544 1.51389 1.61970 1.70360 1.74609 1.76231 1.87819 2.19490 22.21270 22.29308 22.40583 22.46885 22.53234 22.54673 22.55271 22.55938 22.57579 22.64799 22.64836 22.66726 22.67409 22.75742 22.76159 31.50433 41.45482 41.53724 41.55421 52.88842 52.93995 53.05701 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 32 F F F O O O N C C C C C C C C C C C C C C C H H H H H H H H H H -0.150142 -0.166041 -0.184932 -0.219333 -0.435369 -0.235914 -0.455736 0.408288 0.098115 0.165348 0.121100 -0.313525 0.109312 -0.334877 0.241104 -0.343631 -0.221302 -0.240151 -0.331862 -0.215512 -0.217190 0.097509 0.357069 0.314478 0.263700 0.260340 0.237547 0.240128 0.280691 0.241104 0.240778 0.388906 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 22 F F F O O O N C C C C C C C C C C C C C C C -0.150142 -0.166041 -0.184932 -0.219333 -0.046463 -0.235914 -0.098667 0.408288 0.098115 0.165348 0.121100 0.000953 0.109312 -0.071177 0.241104 -0.083290 0.016245 -0.000023 -0.051171 0.025591 0.023588 0.097509 0.00000 -4.24246106e-01 2.16999883e-01 1.49407069e-01 2.53470578e+02 -3.05982916e+01 1.83130666e+02 -3.34741121e+00 -8.90017891e+00 1.18410901e+02 -6.8172 -6.5033 0.0005 0.0008 0.0009 4.0405 5.8824 23.9757 39.4202 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.3384 23.7304 39.4158 47.6483 63.4397 90.3648 106.9178 117.9792 145.0490 162.1547 197.1589 208.2374 237.0178 261.8180 288.4151 325.4146 336.9388 348.4730 384.7838 405.9794 413.9329 427.2128 488.6403 509.5678 523.6600 533.8351 564.2369 585.9903 593.4340 597.3650 605.1163 655.2429 668.6357 690.3802 699.2705 712.2067 745.4958 756.3294 771.0277 773.2153 793.7246 834.6373 869.6707 893.5871 901.9397 938.7453 968.3591 975.3262 977.6854 1003.9230 1005.4121 1006.3863 1020.5061 1036.8367 1054.6788 1075.1083 1117.1173 1137.9285 1162.6994 1179.8865 1182.3908 1238.7943 1250.7165 1275.1793 1279.8929 1311.4581 1323.0919 1378.5257 1378.6141 1427.6694 1443.1074 1469.8835 1478.7771 1520.5025 1580.5950 1588.1688 1600.5042 1618.9288 1626.7784 1641.9466 3136.9593 3143.9390 3149.4460 3160.9188 3165.3898 3179.1251 3182.6264 3198.8076 3507.8959 3531.1891 7.5137 7.8447 10.9806 9.7369 7.7751 6.8973 5.0900 5.1130 9.6147 7.4092 5.7512 6.5484 7.7251 6.6467 12.3087 9.2704 5.2785 6.4811 7.0960 4.3527 5.1690 6.5304 6.5801 4.0101 9.5448 5.3183 4.4858 3.0467 1.4845 4.7012 10.4716 5.6475 1.4485 3.4601 7.0125 4.7472 4.7341 5.6175 2.3234 1.3086 2.0774 4.9016 5.6575 1.4637 1.4699 5.8088 1.5369 1.7004 3.6960 1.3266 4.0970 1.4579 6.6183 2.7172 2.2850 3.5394 1.8730 1.7897 1.7478 1.0735 1.0636 3.0204 2.2296 1.8452 2.0014 1.9546 2.5948 8.8387 10.1128 2.1634 2.5995 2.4208 2.7353 2.2956 7.1177 7.0558 6.2045 7.0009 3.4750 8.2530 1.0866 1.0874 1.0913 1.0916 1.0966 1.0982 1.0975 1.0956 1.0772 1.0642 0.0001 0.0026 0.0101 0.0130 0.0184 0.0332 0.0343 0.0419 0.1192 0.1148 0.1317 0.1673 0.2557 0.2684 0.6033 0.5784 0.3531 0.4637 0.6190 0.4227 0.5218 0.7022 0.9257 0.6135 1.5421 0.8930 0.8414 0.6164 0.3080 0.9884 2.2591 1.4286 0.3815 0.9717 2.0203 1.4187 1.5502 1.8933 0.8138 0.4609 0.7711 2.0118 2.5211 0.6886 0.7045 3.0160 0.8491 0.9530 2.0815 0.7878 2.4401 0.8700 4.0609 1.7210 1.4976 2.4104 1.3772 1.3654 1.3921 0.8805 0.8761 2.7310 2.0549 1.7678 1.9317 1.9807 2.6763 9.8962 11.3242 2.5980 3.1896 3.0816 3.5242 3.1270 10.4769 10.4855 9.3642 10.8109 5.4183 13.1093 6.3000 6.3324 6.3779 6.4259 6.4740 6.5395 6.5498 6.6048 7.8100 7.8186 0.0942 3.4384 1.5113 1.0135 0.5927 1.8946 1.2582 0.6285 1.4432 4.2980 0.8613 2.9962 2.9661 0.1962 1.0881 5.8094 1.0944 19.7946 7.5190 8.3156 4.8054 0.3728 17.1379 7.8865 1.3821 3.7137 0.3048 56.3347 58.3005 40.8195 17.0607 6.7664 19.9312 73.6395 5.1065 20.4670 0.1244 6.1155 35.4847 120.3548 25.2581 5.3496 19.8234 3.6048 1.7663 208.4731 13.5884 26.6934 121.5303 2.2180 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