Gaussian 09 GINC-KIMIK2031 CBGUSER 000278856 EM64L-G09RevD.01 21-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 247.13240959999985 0 1 AuxInfo=1/0/N:18,16,14,13,11,8,15,9,10,12,17,1,2,3,7,5,6,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28FFFON2NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s5s8;s6;s8s10;s5s10;s8;s9;s4s13;s14s15;s1s2s3s12;s4;s11;s13;s14;s16;s6;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13849.inp" -scrdir="/scratch/" chk=000278856.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 000278856 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 19 19 19 16 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 16 18 18 18 17 17 17 15 18 9 12 7 10 23 24 25 9 11 13 14 11 12 19 17 15 20 16 21 16 22 26 27 28 1.3476 1.3391 1.3428 1.3717 1.4492 1.377 1.328 1.4446 1.4359 1.0392 1.0302 1.0303 1.4321 1.4241 1.4174 1.4366 1.3838 1.4552 1.0922 1.5159 1.3863 1.088 1.3692 1.0939 1.4318 1.0866 1.0936 1.0936 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 9 7 7 10 6 6 24 9 9 11 5 5 8 6 6 11 8 8 10 5 5 10 8 8 15 9 9 16 4 4 13 14 14 15 1 1 1 2 2 3 4 4 4 26 26 27 4 5 6 6 6 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 18 18 18 18 12 10 23 23 24 25 25 11 13 13 8 14 14 11 12 12 10 19 19 10 17 17 15 20 20 16 21 21 13 16 16 15 22 22 2 3 12 3 12 12 26 27 28 27 28 28 118.5522 119.5825 114.294 107.9672 111.5379 106.5263 107.8215 105.1001 117.6209 119.1651 123.2132 121.7369 118.2413 120.0213 124.2187 117.8006 117.6927 120.6393 118.1663 121.1762 122.7165 114.9735 122.3092 119.0772 120.544 120.3787 120.1902 118.0887 121.7211 113.4191 124.1973 122.3836 119.1622 120.6441 120.1937 103.4009 103.95 113.3675 103.6035 116.607 114.424 110.4033 110.4077 101.511 112.2538 110.8919 110.88 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 12 12 9 9 10 10 23 23 7 7 23 23 11 11 13 13 9 9 13 13 9 9 11 11 5 5 8 8 6 6 12 12 6 6 11 11 5 5 5 10 10 10 8 8 20 20 9 9 21 21 4 4 13 13 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 18 18 18 9 9 12 12 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 16 13 16 26 27 28 8 14 10 17 24 25 24 25 11 12 11 12 5 14 5 14 10 19 10 19 15 20 15 20 16 21 16 21 8 19 8 19 5 17 5 17 1 2 3 1 2 3 4 16 4 16 15 22 15 22 14 22 14 22 -179.8184 0.2283 -62.4689 62.2471 179.8832 -0.6291 179.6132 0.1796 -179.4873 -177.6119 -65.2278 57.6508 170.0349 3.7597 177.4404 126.5797 -59.7396 0.1475 179.9009 -179.5382 0.2153 0.8042 -177.6599 -179.5239 2.0121 -0.188 179.7334 -179.8552 0.0662 179.6737 -0.3328 -0.0883 179.9052 172.4673 -9.1154 -1.2197 177.1976 -173.3535 6.2893 0.7466 -179.6106 -118.0866 1.8341 122.9247 62.2449 -177.8343 -56.7438 -179.9167 0.0375 0.1617 -179.884 -0.0632 179.9676 179.9436 -0.0256 -179.9597 0.0096 0.0911 -179.9396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 145 168 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7174 LenP2D= 23747. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.58D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 27 out of a maximum of 145 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00516 0.00785 0.00890 0.01040 0.01400 0.01563 0.01624 0.01719 0.01804 0.01833 0.01905 0.01921 0.02031 0.02039 0.02064 0.02081 0.02109 0.02196 0.02227 0.02514 0.07930 0.09895 0.09899 0.10620 0.14944 0.15122 0.15942 0.16000 0.16004 0.16009 0.16039 0.16206 0.16407 0.16881 0.21279 0.21708 0.22587 0.23268 0.23816 0.24030 0.24550 0.24785 0.24959 0.25239 0.25350 0.25805 0.27217 0.29103 0.33125 0.33787 0.33825 0.34363 0.34399 0.34502 0.34589 0.35049 0.35230 0.36902 0.37725 0.38330 0.38941 0.40056 0.40457 0.41119 0.41704 0.41912 0.43045 0.44108 0.45962 0.46909 0.48543 0.49574 0.50518 0.50784 0.53788 0.58383 0.62579 RFO step: Lambda=-2.70530541D-08. 1 2 0.00014902 0.00000003 0.00000518 0.00000518 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 2.72228 2.61994 2.72188 2.64764 2.77120 2.60248 2.53458 2.64650 2.63656 1.93234 1.93269 1.93268 2.74848 2.69488 2.69549 2.70050 2.65889 2.75086 2.06549 2.85174 2.64790 2.06841 2.63451 2.06774 2.71874 2.06634 2.09176 2.09178 2.07816 2.06478 2.07529 2.10523 2.08809 2.08986 2.01201 2.01146 2.02733 2.05857 2.07430 2.15032 2.12364 2.07322 2.08632 2.13031 2.11285 2.04003 2.10312 2.11797 2.06210 2.16572 2.01919 2.09828 2.09935 2.10762 2.07621 2.10865 2.05443 2.12010 2.01850 2.15318 2.11151 2.08623 2.09077 2.10618 1.86186 1.80895 1.95304 1.86208 2.01061 1.95317 1.94445 1.94455 1.83047 1.91614 1.91320 1.91318 3.14113 -0.00032 -1.07339 1.07301 3.14142 -0.00001 3.14138 0.00011 -3.14034 1.92040 -1.92600 -1.21598 1.22081 0.00038 -3.14152 3.13675 -0.00515 0.00008 -3.14131 -3.14145 0.00035 -0.00024 -3.14146 3.14129 0.00007 -0.00021 3.14146 3.14144 -0.00006 -3.14157 -0.00003 -0.00017 3.14136 -3.14156 -0.00033 0.00032 3.14156 -3.14157 -0.00116 -0.00027 3.14014 -2.13537 -0.00481 2.12617 1.00732 3.13788 -1.01433 -3.14155 -0.00009 -0.00004 3.14142 -0.00013 3.14140 3.14152 -0.00014 -3.14147 0.00019 0.00027 -3.14126 0.00001 0.00000 -0.00007 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00003 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 0.00003 -0.00004 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00002 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 0.00002 -0.00001 -0.00009 0.00000 -0.00006 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 -0.00007 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00003 -0.00005 -0.00016 0.00025 0.00011 0.00016 0.00003 0.00020 0.00013 0.00029 0.00022 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00007 0.00000 -0.00006 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00001 -0.00011 -0.00005 -0.00004 0.00002 0.00014 0.00025 0.00008 0.00018 -0.00028 -0.00035 -0.00036 -0.00038 -0.00045 -0.00046 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00007 -0.00021 0.00000 0.00001 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00003 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00008 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00002 0.00013 -0.00011 -0.00003 0.00005 0.00013 0.00018 -0.00003 0.00002 0.00001 0.00003 -0.00001 -0.00002 0.00002 -0.00004 0.00003 -0.00001 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 -0.00002 0.00003 -0.00001 -0.00002 -0.00006 0.00010 0.00001 -0.00002 -0.00006 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 -0.00005 0.00007 0.00006 0.00007 0.00017 0.00008 -0.00016 0.00003 -0.00018 0.00037 0.00024 0.00079 -0.00011 -0.00012 -0.00053 -0.00054 -0.00011 -0.00002 -0.00011 -0.00002 0.00004 -0.00016 0.00005 -0.00015 0.00001 0.00002 0.00000 0.00001 0.00009 0.00009 0.00000 0.00000 -0.00004 0.00015 -0.00003 0.00016 0.00011 -0.00009 0.00010 -0.00010 0.00019 0.00008 0.00004 0.00038 0.00026 0.00022 -0.00010 0.00002 -0.00010 0.00001 0.00003 0.00003 0.00003 0.00003 0.00008 0.00008 -0.00004 -0.00004 -0.00004 0.00013 -0.00024 0.00000 0.00001 0.00000 0.00003 -0.00004 0.00001 0.00000 -0.00003 -0.00008 0.00001 -0.00001 -0.00001 0.00001 0.00006 -0.00008 0.00000 0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00016 -0.00016 0.00001 0.00000 0.00009 0.00018 -0.00004 0.00002 0.00002 0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00003 -0.00004 -0.00001 -0.00007 0.00008 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00010 0.00014 0.00002 -0.00001 -0.00010 0.00006 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00009 -0.00002 0.00006 0.00005 0.00006 0.00017 0.00011 -0.00022 -0.00013 0.00007 0.00048 0.00040 0.00081 0.00009 0.00001 -0.00024 -0.00032 -0.00008 -0.00002 -0.00009 -0.00003 0.00004 -0.00022 0.00005 -0.00021 0.00003 0.00002 0.00002 0.00001 0.00006 0.00007 0.00000 0.00001 -0.00015 0.00010 -0.00008 0.00017 0.00025 0.00016 0.00017 0.00008 -0.00009 -0.00028 -0.00032 0.00000 -0.00019 -0.00023 -0.00011 0.00000 -0.00010 0.00002 0.00004 0.00003 0.00002 0.00002 0.00009 0.00009 -0.00004 -0.00004 2.72224 2.62007 2.72165 2.64764 2.77121 2.60248 2.53461 2.64646 2.63658 1.93234 1.93266 1.93260 2.74849 2.69487 2.69548 2.70051 2.65896 2.75078 2.06549 2.85179 2.64791 2.06840 2.63450 2.06773 2.71873 2.06634 2.09176 2.09178 2.07816 2.06481 2.07528 2.10538 2.08792 2.08987 2.01201 2.01155 2.02751 2.05853 2.07432 2.15034 2.12367 2.07321 2.08630 2.13032 2.11283 2.04004 2.10313 2.11799 2.06206 2.16571 2.01912 2.09836 2.09935 2.10761 2.07622 2.10865 2.05443 2.12011 2.01850 2.15320 2.11149 2.08626 2.09076 2.10616 1.86176 1.80909 1.95306 1.86207 2.01051 1.95323 1.94444 1.94456 1.83047 1.91613 1.91320 1.91318 3.14123 -0.00035 -1.07332 1.07306 3.14148 0.00016 3.14149 -0.00011 -3.14048 1.92047 -1.92552 -1.21558 1.22163 0.00047 -3.14151 3.13651 -0.00547 0.00000 -3.14133 -3.14155 0.00031 -0.00020 3.14150 3.14134 -0.00014 -0.00018 3.14148 3.14146 -0.00006 -3.14151 0.00004 -0.00018 3.14138 3.14147 -0.00023 0.00025 -3.14146 -3.14132 -0.00101 -0.00009 3.14022 -2.13546 -0.00508 2.12585 1.00731 3.13769 -1.01456 3.14152 -0.00009 -0.00014 3.14144 -0.00009 3.14143 3.14154 -0.00012 -3.14138 0.00028 0.00023 -3.14129 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000010 0.000783 0.000149 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.525910e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 2 3 4 4 5 5 6 6 6 7 7 8 8 8 9 10 10 11 12 13 13 14 14 15 16 18 18 18 17 17 17 15 18 9 12 7 10 23 24 25 9 11 13 14 11 12 19 17 15 20 16 21 16 22 26 27 28 1.4406 1.3864 1.4404 1.4011 1.4665 1.3772 1.3412 1.4005 1.3952 1.0226 1.0227 1.0227 1.4544 1.4261 1.4264 1.429 1.407 1.4557 1.093 1.5091 1.4012 1.0946 1.3941 1.0942 1.4387 1.0935 1.1069 1.1069 1.0997 -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 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 15 9 7 7 10 6 6 24 9 9 11 5 5 8 6 6 11 8 8 10 5 5 10 8 8 15 9 9 16 4 4 13 14 14 15 1 1 1 2 2 3 4 4 4 26 26 27 4 5 6 6 6 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 18 18 18 18 12 10 23 23 24 25 25 11 13 13 8 14 14 11 12 12 10 19 19 10 17 17 15 20 20 16 21 21 13 16 16 15 22 22 2 3 12 3 12 12 26 27 28 27 28 28 118.303 118.9052 120.6206 119.6385 119.7402 115.2798 115.248 116.1575 117.9472 118.8484 123.2044 121.6758 118.7866 119.5376 122.0578 121.0571 116.8851 120.5001 121.3506 118.1493 124.0866 115.6908 120.2225 120.284 120.7579 118.9582 120.817 117.7104 121.4727 115.6515 123.3679 120.9806 119.5325 119.7922 120.6754 106.6765 103.6453 111.9008 106.6896 115.1993 111.9087 111.4085 111.4144 104.8781 109.7869 109.618 109.6171 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 12 12 9 9 10 10 23 23 7 7 23 23 11 11 13 13 9 9 13 13 9 9 11 11 5 5 8 8 6 6 12 12 6 6 11 11 5 5 5 10 10 10 8 8 20 20 9 9 21 21 4 4 13 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 18 18 18 9 9 12 12 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 11 11 11 11 12 12 12 12 17 17 17 17 17 17 15 15 15 15 16 16 16 16 16 16 16 13 16 26 27 28 8 14 10 17 24 25 24 25 11 12 11 12 5 14 5 14 10 19 10 19 15 20 15 20 16 21 16 21 8 19 8 19 5 17 5 17 1 2 3 1 2 3 4 16 4 16 15 22 15 22 14 22 14 179.9736 -0.0186 -61.5005 61.479 179.9902 -0.0007 179.9876 0.0062 -179.9285 110.0308 -110.3516 -69.6703 69.9473 0.0216 -179.9959 179.7224 -0.2951 0.0045 -179.9838 -179.992 0.0198 -0.0139 180.0075 179.9824 0.0038 -0.0122 179.9926 179.9915 -0.0036 -179.9986 -0.0017 -0.01 179.9869 180.0018 -0.0189 0.0186 -180.0021 -179.9986 -0.0666 -0.0152 179.9168 -122.3474 -0.2754 121.8207 57.7151 179.7872 -58.1168 180.0025 -0.0052 -0.0023 179.99 -0.0074 179.9887 179.9958 -0.0081 -179.993 0.011 0.0153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 247.13240959999985 AuxInfo=1/0/N:18,16,14,13,11,8,15,9,10,12,17,1,2,3,7,5,6,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28FFFON2NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s5s8;s6;s8s10;s5s10;s8;s9;s4s13;s14s15;s1s2s3s12;s4;s11;s13;s14;s16;s6;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.108492 0.000000 2.119356 2.107603 0.000000 8.503863 8.205318 8.532598 0.000000 3.346654 2.676634 3.386838 5.534748 0.000000 3.098790 4.269381 2.932515 7.292245 3.709681 0.000000 4.453493 5.709422 4.294042 7.397234 4.858705 1.444640 0.000000 5.011560 5.006068 5.027001 3.619889 2.453941 3.782234 4.235821 0.000000 4.547852 4.050710 4.580739 4.157722 1.377047 4.221205 5.058637 1.432092 0.000000 3.102358 3.776337 3.078061 6.036093 2.443379 1.435908 2.419852 2.439645 2.794465 0.000000 4.379254 4.859842 4.375055 4.805065 2.818156 2.492336 2.814910 1.424119 2.443374 1.383846 0.000000 2.394729 2.430936 2.405082 6.299481 1.328034 2.475549 3.757032 2.786718 2.337856 1.455154 2.429847 0.000000 6.401834 6.362226 6.420253 2.305419 3.729488 4.987816 5.151726 1.417428 2.457323 3.753839 2.499720 4.202002 0.000000 5.687344 4.841972 5.731590 3.696821 2.414994 5.655850 6.469441 2.484616 1.436586 4.230950 3.765721 3.635391 2.841611 0.000000 7.193079 6.834369 7.223412 1.371704 4.165915 6.187195 6.485956 2.416776 2.789322 4.855250 3.744129 4.977881 1.386291 2.415660 0.000000 6.902050 6.192648 6.943237 2.477811 3.667925 6.488196 7.072212 2.842175 2.432417 5.068845 4.264481 4.768592 2.469458 1.369174 1.431847 0.000000 1.347641 1.339076 1.342775 7.772033 2.400344 2.938457 4.381351 4.300998 3.691194 2.602608 3.839555 1.515927 5.714307 4.808450 6.429853 6.063707 0.000000 9.535246 9.023114 9.572576 1.449248 6.417119 8.593897 8.791610 4.839023 5.073363 7.278610 6.126037 7.353656 3.649330 4.238188 2.425324 2.870521 8.763214 0.000000 5.157765 5.862455 5.159515 4.919358 3.909576 2.773347 2.501407 2.165475 3.428878 2.161626 1.092157 3.439697 2.725458 4.643629 4.100714 4.910090 4.754480 6.331252 0.000000 6.991155 7.178625 7.001699 2.502242 4.627340 5.168769 5.023855 2.181782 3.450320 4.137300 2.762149 4.882086 1.087965 3.929304 2.151963 3.452687 6.391374 3.950796 2.536750 0.000000 5.734747 4.564590 5.787291 4.622092 2.615052 6.215817 7.187280 3.461413 2.177240 4.835404 4.619453 3.940802 3.935045 1.093942 3.425895 2.155548 4.835315 4.933047 5.577437 5.022895 0.000000 7.795415 6.927627 7.841641 2.756209 4.550785 7.554824 8.158245 3.928452 3.425747 6.130655 5.351041 5.734202 3.442999 2.138198 2.189924 1.086582 6.946542 2.559639 5.978915 4.335196 2.498191 0.000000 2.527415 4.141657 2.929690 7.966028 4.038216 1.039170 2.023125 4.429948 4.721952 2.058469 3.209252 2.750934 5.672830 6.134965 6.831142 7.047281 2.826903 9.241555 3.513694 5.889329 6.602936 8.095624 0.000000 4.745359 6.143991 4.511024 8.415338 5.666611 1.998763 1.030221 5.246044 5.998050 3.270010 3.828776 4.469355 6.176950 7.421721 7.510146 8.073928 4.813541 9.813070 3.516822 6.024325 8.088844 9.158728 2.268081 0.000000 5.109560 6.064957 4.594218 7.044169 4.983298 2.014871 1.030347 4.095351 5.023211 2.669300 2.763309 4.015476 4.874025 6.377215 6.207050 6.875157 4.787312 8.442955 2.329711 4.671086 7.150307 7.948157 2.859704 1.635854 0.000000 9.677597 8.949613 9.518267 2.097937 6.423427 8.801974 9.084474 5.074204 5.134727 7.473106 6.401673 7.430229 4.019269 4.172051 2.746169 2.860852 8.784464 1.093595 6.701600 4.443177 4.741714 2.368261 9.499056 10.092066 8.670075 0.000000 9.468089 8.953722 9.709706 2.098015 6.418267 8.831990 9.125284 5.071768 5.131924 7.472091 6.397828 7.426619 4.016588 4.170536 2.744707 2.860860 8.781429 1.093626 6.687475 4.439319 4.740609 2.371259 9.379574 10.155273 8.890085 1.815993 0.000000 10.423794 10.016855 10.457925 1.985911 7.378081 9.273298 9.324510 5.599557 6.012804 8.021479 6.785161 8.234839 4.287456 5.285014 3.257052 3.926854 9.681987 1.099016 6.835364 4.330995 6.020330 3.657354 9.945683 10.334063 8.931885 1.805818 1.805715 0.000000 0.8529279 0.2157686 0.1777925 -14.03515 -14.01381 -10.14140 -9.97686 -9.96831 -9.96569 -9.95851 -9.94330 -9.93157 -9.91854 -9.91777 -9.91754 -9.90648 -1.23242 -1.12589 -1.12097 -0.99496 -0.92867 -0.88927 -0.79122 -0.77349 -0.72962 -0.71316 -0.68765 -0.66216 -0.63228 -0.59099 -0.57903 -0.56330 -0.52950 -0.52623 -0.52464 -0.51456 -0.49464 -0.48012 -0.45836 -0.44380 -0.43335 -0.42728 -0.41116 -0.40177 -0.39598 -0.39391 -0.38771 -0.38322 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -24.29657 -24.29017 -24.28774 -18.80327 -14.05643 -14.03515 -14.01381 -10.14140 -9.97686 -9.96831 -9.96569 -9.95851 -9.94330 -9.93157 -9.91854 -9.91777 -9.91754 -9.90648 -1.23242 -1.12589 -1.12097 -0.99496 -0.92867 -0.88927 -0.79122 -0.77349 -0.72962 -0.71316 -0.68765 -0.66216 -0.63228 -0.59099 -0.57903 -0.56330 -0.52950 -0.52623 -0.52464 -0.51456 -0.49464 -0.48012 -0.45836 -0.44380 -0.43335 -0.42728 -0.41116 -0.40177 -0.39598 -0.39391 -0.38771 -0.38322 -0.37873 -0.36760 -0.35643 -0.34980 -0.34529 -0.34021 -0.33347 -0.33146 -0.32436 -0.29106 -0.28249 -0.27987 -0.23609 -0.21906 -0.20015 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13094 0.86130 1.02630 0.89837 1.32039 1.40204 1.22713 0.42819 0.49693 0.36224 1.13095 0.86126 1.03064 0.89043 1.42171 1.11127 1.41335 0.48388 0.28058 0.49248 1.13095 0.86128 1.02780 0.89758 1.29626 1.39980 1.25234 0.40932 0.47929 0.37970 1.13228 0.85939 0.94373 0.89044 0.97048 1.17687 1.30513 0.13398 0.36701 0.47369 1.15971 0.83029 0.88447 0.76392 0.94212 1.17838 0.81601 -0.11518 0.26065 0.27234 1.15941 0.83081 0.84303 0.81647 1.00090 0.85881 1.15353 0.23477 0.08341 0.40688 1.15955 0.83081 0.86300 0.82732 1.02861 0.83007 1.14212 0.24990 0.15445 0.44225 1.17433 0.81380 0.75946 0.38941 0.93690 0.92132 0.76272 -0.18061 -0.28364 0.20488 1.17428 0.81387 0.75869 0.40084 0.87154 0.91933 0.82061 0.08027 0.06764 0.22118 1.17437 0.81394 0.76233 0.35980 0.88733 0.88297 0.81019 -0.07507 -0.10955 0.20996 1.17425 0.81398 0.74381 0.55861 0.90910 0.95171 0.79744 0.02330 0.20552 0.26566 1.17422 0.81399 0.75572 0.39985 0.87095 0.89828 0.85113 -0.00365 0.17604 0.23887 1.17424 0.81401 0.74263 0.57296 0.90988 0.94007 0.81291 0.12964 0.21103 0.24967 1.17439 0.81396 0.75572 0.55206 0.92464 0.95107 0.73843 0.01686 0.16830 0.21559 1.17445 0.81392 0.77947 0.31294 0.80228 0.94289 0.79977 -0.06185 -0.08847 0.19683 1.17428 0.81408 0.74691 0.53667 0.95127 0.90244 0.80340 0.08060 0.06193 0.27932 1.17464 0.81373 0.82275 0.24769 0.89859 0.76197 0.71616 0.10744 0.09524 0.07207 1.17432 0.81427 0.75179 0.68316 0.78215 0.89529 0.97458 0.11814 0.16396 0.18203 0.51211 0.20776 0.51331 0.22181 0.51173 0.22059 0.51791 0.22843 0.49204 0.19098 0.50424 0.20640 0.50260 0.20194 0.51680 0.25653 0.51673 0.25615 0.51327 0.23921 3.8741 3.2084 0.5223 5.0571 -83.6850 -96.2083 -105.9778 -22.2552 1.1638 3.8781 11.6053 -0.9179 -10.6875 -22.2552 1.1638 3.8781 123.5974 30.2548 15.8594 -17.4415 15.5614 -2.4463 -6.0269 -1.5369 25.4286 -4.9436 -4497.6162 -1277.0979 -183.5350 -304.1554 30.4527 -109.3595 80.0012 -12.7283 2.1955 -1010.3964 -947.0526 -268.3400 -4.2069 -40.9960 8.6466 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 0 247.13240959999985 AuxInfo=1/0/N:18,16,14,13,11,8,15,9,10,12,17,1,2,3,7,5,6,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28FFFON2NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s5s8;s6;s8s10;s5s10;s8;s9;s4s13;s14s15;s1s2s3s12;s4;s11;s13;s14;s16;s6;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267963 0.000000 2.264701 2.267985 0.000000 8.611801 8.287674 8.608405 0.000000 3.446991 2.681214 3.443264 5.612101 0.000000 2.973932 4.316179 2.981677 7.331752 3.726390 0.000000 4.251563 5.716587 4.259327 7.529917 4.898635 1.400467 0.000000 5.030933 5.023903 5.029387 3.695998 2.472973 3.749471 4.281200 0.000000 4.615789 4.055951 4.612123 4.234957 1.377174 4.216654 5.110087 1.454434 0.000000 3.048987 3.785822 3.052297 6.133215 2.471119 1.395209 2.428663 2.459706 2.822750 0.000000 4.358720 4.884339 4.359971 4.881020 2.847295 2.451580 2.855379 1.426067 2.468431 1.407025 0.000000 2.444240 2.445617 2.444180 6.375418 1.341241 2.482175 3.766984 2.789946 2.341195 1.455691 2.439498 0.000000 6.427020 6.386840 6.425114 2.371940 3.751819 4.959828 5.215919 1.426392 2.480309 3.784456 2.509214 4.213882 0.000000 5.783201 4.855668 5.777829 3.750847 2.415404 5.645491 6.513772 2.491357 1.429041 4.251789 3.776093 3.640348 2.847175 0.000000 7.274193 6.886718 7.270644 1.401071 4.212320 6.188208 6.569359 2.452302 2.835479 4.911020 3.777114 5.018148 1.401208 2.447596 0.000000 7.004139 6.231505 6.999037 2.500037 3.695470 6.486591 7.138467 2.861085 2.454994 5.109659 4.285886 4.795513 2.471559 1.394123 1.438696 0.000000 1.440569 1.386413 1.440358 7.847550 2.414776 2.937092 4.337149 4.298480 3.696402 2.570577 3.831369 1.509078 5.721109 4.826599 6.472444 6.101715 0.000000 9.652519 9.089016 9.647893 1.466458 6.479476 8.636166 8.929287 4.913145 5.137764 7.372595 6.203663 7.420698 3.718891 4.282577 2.462077 2.889061 8.832151 0.000000 5.082444 5.866805 5.085011 5.048872 3.939983 2.672184 2.494470 2.202327 3.476139 2.150688 1.093010 3.431951 2.788018 4.684866 4.179512 4.970954 4.714821 6.467833 0.000000 7.001966 7.213336 7.001200 2.555974 4.660573 5.143657 5.100483 2.197621 3.482674 4.176725 2.778621 4.903612 1.094554 3.941344 2.155592 3.455328 6.403013 4.019919 2.610591 0.000000 5.862393 4.580126 5.855881 4.666661 2.611913 6.217181 7.229015 3.469813 2.166480 4.856984 4.633094 3.949623 3.941024 1.094199 3.453618 2.175706 4.865081 4.962155 5.615749 5.035352 0.000000 7.906412 6.958035 7.900464 2.776671 4.571056 7.558179 8.231376 3.954531 3.444151 6.173791 5.379291 5.759132 3.460305 2.157328 2.206958 1.093460 6.983742 2.569446 6.050934 4.353411 2.508736 0.000000 2.372721 3.923129 2.387765 8.213540 4.015908 1.022552 2.103162 4.557645 4.778711 2.099446 3.368449 2.677647 5.849734 6.183503 7.009732 7.161240 2.559185 9.470745 3.689193 6.114363 6.611487 8.203577 0.000000 4.480375 6.224248 4.907705 7.994779 5.502931 2.056840 1.022734 4.861683 5.711294 3.090160 3.468790 4.372553 5.728502 7.098032 7.084960 7.693255 4.857176 9.403273 3.026074 5.545134 7.815935 8.780583 2.561870 0.000000 4.896555 6.224801 4.486037 7.999038 5.504639 2.056488 1.022731 4.865022 5.713981 3.091727 3.471837 4.373538 5.732486 7.100891 7.088893 7.696677 4.856152 9.407367 3.029756 5.549441 7.818377 8.783969 2.562913 1.736141 0.000000 9.800912 9.007798 9.584115 2.135596 6.475539 8.863633 9.245605 5.149354 5.192188 7.566631 6.481257 7.491720 4.093634 4.209103 2.792086 2.878227 8.848234 1.106913 6.836055 4.521455 4.758442 2.369163 9.653088 9.815549 9.657974 0.000000 9.590333 9.006899 9.796682 2.135675 6.475316 8.863970 9.246090 5.149540 5.192007 7.566843 6.481640 7.491704 4.093896 4.208659 2.792029 2.877758 8.848493 1.106921 6.836599 4.521954 4.757834 2.368431 9.652518 9.654434 9.819785 1.811102 0.000000 10.577063 10.115686 10.572890 2.046467 7.477462 9.377604 9.539412 5.727937 6.115787 8.174913 6.926419 8.348235 4.417884 5.348826 3.331171 3.960802 9.791810 1.099713 7.047540 4.476106 6.058165 3.663536 10.258760 9.977498 9.981835 1.803338 1.803334 0.000000 0.8449057 0.2113562 0.1751450 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= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7147 LenP2D= 23589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.73D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -962.743826101030 -962.755696237269 -0.011870136239 -962.935827315731 -0.180131078462 -962.961101786632 -0.025274470901 -962.995664021521 -0.034562234889 -962.997079067854 -0.001415046333 -962.997196540955 -0.000117473101 -962.997228380186 -0.000031839231 -962.997231676528 -0.000003296341 -962.997188221976 0.000043454552 -962.997188332179 -0.000000110203 -962.997188349363 -0.000000017184 -962.997188456847 -0.000000107484 -962.997188465490 -0.000000008643 -962.997188465881 -0.000000000391 -962.997188465944 -0.000000000063 -962.997188465947 -0.000000000003 -962.997188466 17 9.597124575873e+02 -4.897216550828e+03 1.656448860854e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.52417343e+00 1.26226346e+00 2.05507268e-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 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.029447789 0.028094860 -0.068817226 0.020198677 -0.062616479 0.004041038 -0.031817381 0.032017911 0.060344142 0.008989397 0.008061530 -0.000181744 0.001680303 -0.008248485 -0.000784209 0.007658132 -0.019739510 -0.015128033 -0.000146723 0.019233537 0.002395908 0.000919313 0.004807662 -0.000319261 0.003247818 -0.015712374 0.000282284 -0.029510898 -0.003635422 0.003821117 0.010864061 0.011287325 0.001562584 0.004211242 0.001170982 0.000523972 -0.014865952 0.000515214 -0.000549007 -0.024440391 -0.003463002 0.000312530 -0.001716825 0.000029595 -0.000082630 0.017259379 0.006916755 -0.000010519 0.035336217 0.007527283 0.004811572 0.004910290 0.013294532 -0.000422805 -0.003138612 0.001800278 0.000304358 0.002841047 0.003261008 -0.000072240 -0.001264275 0.000350121 -0.000095966 0.003290653 -0.003382073 0.000095505 0.000564575 -0.001978231 0.008409099 -0.003252574 0.001275960 -0.003685930 0.005479807 -0.001677746 0.002442074 0.003089845 -0.006585337 0.005213007 0.003127928 -0.006896055 -0.004673091 0.005932738 -0.005709839 0.000263472 0.068817226 0.016280933 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -963.033567189546 -963.034137289252 -0.000570099707 -963.034127022345 0.000010266907 -963.034143640181 -0.000016617836 -963.034110368335 0.000033271846 -963.034110537566 -0.000000169231 -963.034110536123 0.000000001442 -963.034110603287 -0.000000067163 -963.034110615618 -0.000000012331 -963.034110615698 -0.000000000080 -963.034110615755 -0.000000000058 -963.034110615698 0.000000000057 -963.034110616 12 9.587007502780e+02 -4.868854756500e+03 1.643105499207e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216256. IVT= 141006 IEndB= 141006 NGot= 939524096 MDV= 737368041 LenX= 737368041 LenY= 737327600 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -24.302925 -24.296311 -24.296145 -18.801714 -14.056000 -14.031407 -14.014395 -10.146555 -9.976598 -9.971322 -9.965624 -9.958693 -9.942311 -9.931267 -9.918159 -9.916356 -9.911775 -9.906715 -1.183224 -1.110768 -1.098443 -0.977287 -0.924607 -0.883036 -0.782826 -0.771605 -0.721102 -0.708443 -0.680440 -0.655873 -0.631162 -0.585969 -0.573251 -0.557071 -0.523413 -0.512241 -0.508862 -0.503089 -0.495029 -0.484944 -0.475116 -0.459137 -0.437583 -0.420939 -0.409009 -0.396217 -0.388576 -0.384942 -0.379670 -0.378945 -0.374213 -0.364632 -0.354012 -0.353285 -0.339454 -0.338806 -0.334261 -0.327651 -0.307438 -0.287808 -0.276590 -0.253398 -0.224764 -0.218712 -0.202508 -0.185993 -0.092640 -0.049825 -0.022204 0.021389 0.025807 0.035735 0.042175 0.056511 0.075705 0.084639 0.085713 0.097673 0.124271 0.128656 0.132859 0.136856 0.143516 0.150021 0.158444 0.162002 0.176263 0.190691 0.194626 0.205813 0.210772 0.218117 0.223760 0.252450 0.258738 0.265156 0.272955 0.277560 0.288311 0.290269 0.299887 0.305226 0.307012 0.325770 0.333125 0.336166 0.345918 0.357041 0.359066 0.372018 0.375700 0.378326 0.387927 0.394570 0.411021 0.414755 0.421186 0.439523 0.442278 0.445768 0.453903 0.454188 0.460624 0.495622 0.509753 0.512003 0.531098 0.543650 0.560426 0.564267 0.590668 0.610146 0.618848 0.645324 0.657349 0.671824 0.675393 0.710110 0.722057 0.746728 0.753672 0.775009 0.779326 0.794142 0.796017 0.845069 0.856789 0.862947 0.887302 0.899332 0.906181 0.936256 0.950321 0.965763 0.974025 0.978274 0.981092 1.005790 1.031284 1.038873 1.052730 1.068053 1.072511 1.084818 1.096718 1.102751 1.131784 1.159972 1.195259 1.207874 1.222739 1.240980 1.274513 1.340672 1.374347 1.447931 1.461307 1.494298 1.758770 1.785491 1.919460 2.226168 22.234360 22.399514 22.479817 22.504929 22.542246 22.567376 22.629664 22.668926 22.720651 22.748652 22.776374 31.394148 31.492350 31.555843 41.550398 52.896599 52.967604 53.078201 37.165969 37.167150 37.167220 29.116433 22.047868 22.051034 22.045184 15.964333 15.956832 15.955520 15.952743 15.958291 15.953261 15.953652 15.954396 15.954124 15.953096 15.953173 3.305489 3.857301 3.894136 2.541351 1.963755 1.877463 1.617870 1.870531 1.683156 1.887916 1.855043 1.825337 2.003228 2.010330 1.891927 1.530505 1.747494 1.902814 2.671420 2.205142 1.761834 1.323232 1.449138 1.883347 1.554594 1.163574 1.494263 1.417230 2.151039 2.938980 2.243935 1.398697 1.541654 2.100441 2.741986 3.162041 3.478363 2.228850 1.630193 1.873659 1.424033 2.098435 1.549940 1.331950 1.791875 1.910326 1.735699 1.558580 1.796643 1.749677 1.575593 2.220317 3.155506 1.964938 1.826449 3.831442 1.885759 1.221360 2.585861 1.385601 1.554881 1.270563 1.943822 1.882695 1.494644 1.570083 1.497707 1.189990 1.866571 1.865593 1.889844 1.501834 1.843330 1.319028 1.114437 2.003459 1.343746 1.676248 1.773591 1.678736 1.453004 1.836607 2.050512 1.450940 1.772883 1.735703 1.281990 1.445399 2.207884 1.407402 2.280275 2.281510 1.520808 2.015346 1.992522 2.329262 1.538852 1.900817 2.214066 2.119374 1.918514 2.334962 1.712577 2.216399 1.555711 2.378940 2.522931 1.630874 2.347529 2.757433 2.424102 1.986491 2.456762 2.628983 1.806502 3.097563 2.476947 2.170068 2.892443 2.321323 2.269230 2.347582 2.786403 2.726667 2.780470 3.292194 2.510758 2.557596 2.854686 2.619118 2.797936 3.201943 3.231787 2.980184 2.680763 3.078459 3.368802 2.918420 2.886850 2.873291 2.856416 2.501860 2.919152 3.073402 2.929690 2.968411 2.856987 3.438920 2.973170 2.932795 3.055346 3.356470 3.340363 2.935815 3.111473 2.827916 2.890824 3.221565 3.835067 3.936292 6.283753 5.370092 6.458879 6.479628 57.409131 57.399755 57.406101 57.390519 57.409159 57.405473 57.401893 57.400254 57.401457 57.393695 57.380465 80.082116 80.059592 80.067081 105.841356 135.443889 135.433070 135.430904 9.587007502780D+02 PT5243.100S 2018-03-21T15:20:57.000+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 F F F O N N N C C C C C C C C C C C H H H H H H H H H H -0.153829 -0.116546 -0.134314 -0.252993 0.007283 -0.388012 -0.528076 0.501440 -0.128269 0.283751 -0.443390 -0.175402 -0.557042 -0.311014 0.327785 -0.350882 0.289735 -0.539689 0.280133 0.264885 0.267679 0.253661 0.316976 0.289360 0.295461 0.226670 0.227117 0.247524 0.00000 -14.03141 -14.01440 -10.14655 -9.97660 -9.97132 -9.96562 -9.95869 -9.94231 -9.93127 -9.91816 -9.91636 -9.91177 -9.90672 -1.18322 -1.11077 -1.09844 -0.97729 -0.92461 -0.88304 -0.78283 -0.77161 -0.72110 -0.70844 -0.68044 -0.65587 -0.63116 -0.58597 -0.57325 -0.55707 -0.52341 -0.51224 -0.50886 -0.50309 -0.49503 -0.48494 -0.47512 -0.45914 -0.43758 -0.42094 -0.40901 -0.39622 -0.38858 -0.38494 -0.37967 -0.37895 -0.37421 -0.36463 -0.35401 -0.35328 -0.33945 -0.33881 -0.33426 -0.32765 -0.30744 -0.28781 -0.27659 -0.25340 -0.22476 -0.21871 -0.20251 -0.18599 -0.09264 -0.04983 -0.02220 0.02139 0.02581 0.03574 0.04218 0.05651 0.07571 0.08464 0.08571 0.09767 0.12427 0.12866 0.13286 0.13686 0.14352 0.15002 0.15844 0.16200 0.17626 0.19069 0.19463 0.20581 0.21077 0.21812 0.22376 0.25245 0.25874 0.26516 0.27296 0.27756 0.28831 0.29027 0.29989 0.30523 0.30701 0.32577 0.33313 0.33617 0.34592 0.35704 0.35907 0.37202 0.37570 0.37833 0.38793 0.39457 0.41102 0.41475 0.42119 0.43952 0.44228 0.44577 0.45390 0.45419 0.46062 0.49562 0.50975 0.51200 0.53110 0.54365 0.56043 0.56427 0.59067 0.61015 0.61885 0.64532 0.65735 0.67182 0.67539 0.71011 0.72206 0.74673 0.75367 0.77501 0.77933 0.79414 0.79602 0.84507 0.85679 0.86295 0.88730 0.89933 0.90618 0.93626 0.95032 0.96576 0.97403 0.97827 0.98109 1.00579 1.03128 1.03887 1.05273 1.06805 1.07251 1.08482 1.09672 1.10275 1.13178 1.15997 1.19526 1.20787 1.22274 1.24098 1.27451 1.34067 1.37435 1.44793 1.46131 1.49430 1.75877 1.78549 1.91946 2.22617 22.23436 22.39951 22.47982 22.50493 22.54225 22.56738 22.62966 22.66893 22.72065 22.74865 22.77637 31.39415 31.49235 31.55584 41.55040 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5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.13104 0.86125 1.02909 0.91706 1.31593 1.37503 1.21382 0.44547 0.49590 0.40154 1.13103 0.86120 1.03424 0.90494 1.42279 1.08462 1.40525 0.48462 0.29987 0.49263 1.13104 0.86125 1.02916 0.91698 1.31616 1.38114 1.20738 0.44550 0.49940 0.39763 1.13233 0.85936 0.94535 0.90154 0.95763 1.16475 1.30691 0.15066 0.36676 0.47839 1.15974 0.83026 0.88568 0.77400 0.93744 1.16875 0.81828 -0.10730 0.26227 0.27279 1.15902 0.83136 0.80908 0.73029 0.98207 0.86991 1.26212 0.19287 0.08375 0.48754 1.15918 0.83142 0.82554 0.74149 1.29090 0.82317 0.97650 0.59082 0.13292 0.19992 1.17437 0.81383 0.75907 0.40998 0.93143 0.91458 0.75904 -0.18486 -0.28211 0.21154 1.17430 0.81389 0.75907 0.40111 0.87151 0.91396 0.81845 0.06867 0.05831 0.22344 1.17440 0.81393 0.76801 0.31494 0.89657 0.88566 0.78672 -0.07952 -0.11521 0.19380 1.17428 0.81401 0.74537 0.56647 0.89490 0.95382 0.79367 0.03102 0.20412 0.25001 1.17420 0.81404 0.75310 0.37743 0.85962 0.89197 0.87479 -0.05044 0.19388 0.25508 1.17427 0.81404 0.74167 0.58540 0.90189 0.93605 0.80997 0.12543 0.20438 0.25521 1.17440 0.81397 0.75541 0.55906 0.91773 0.94982 0.73796 0.02087 0.16594 0.22103 1.17449 0.81396 0.77701 0.33543 0.79057 0.93385 0.79655 -0.05840 -0.08835 0.20204 1.17432 0.81411 0.74619 0.55339 0.94044 0.89858 0.79704 0.08535 0.05795 0.28421 1.17490 0.81362 0.81184 0.37576 0.86982 0.72438 0.68093 0.10336 0.08509 0.07200 1.17435 0.81431 0.74863 0.68819 0.78938 0.87946 0.96602 0.12543 0.16381 0.18722 0.50778 0.19791 0.51052 0.23049 0.51182 0.22364 0.51515 0.23711 0.49250 0.18133 0.49651 0.19730 0.49649 0.19716 0.51174 0.26415 0.51174 0.26417 0.51267 0.23951 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 F F F O N N N C C C C C C C C C C C H H H H H H H H H H -0.186136 -0.121190 -0.185639 -0.263686 -0.001918 -0.408004 -0.571844 0.493149 -0.102712 0.360684 -0.427652 -0.143662 -0.548301 -0.316199 0.322856 -0.351563 0.288307 -0.536800 0.294309 0.258984 0.264541 0.247744 0.326176 0.306187 0.306344 0.224115 0.224093 0.247817 0.00000 1.08377952e+00 1.41214904e+00 2.40742214e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7547 3.5893 0.0612 4.5250 -82.5121 -92.5854 -105.8398 -25.1243 -0.4806 0.0449 11.1336 1.0604 -12.1940 -25.1243 -0.4806 0.0449 120.7082 46.7273 11.6687 -32.2994 13.2233 3.4681 -9.8615 3.7842 3.9837 0.5419 -4575.8637 -1178.9261 -191.4319 -299.8122 -12.7918 -140.1077 -10.3670 -4.2375 -10.4458 -1017.3681 -971.7884 -244.9797 -1.8820 -2.8094 -2.1862 0 -963.0341106 8.911E-9 1.981E-5 8.2775783,0.7883491,-9.0659274,-18.6792934,-0.3572806,0.03339 C01[X(C11H10F3N3O1)] 1.0837795 1.412149 0.0240742 @ 0.000001700 -0.000005382 -0.000012084 -0.000000373 0.000000150 -0.000006330 0.000039027 -0.000015606 -0.000055830 -0.000005164 -0.000002098 -0.000004453 0.000014271 -0.000024933 0.000017443 0.000036587 0.000001154 -0.000012531 -0.000035795 0.000006562 0.000037954 0.000013839 0.000005122 0.000005868 -0.000019005 0.000006008 -0.000006942 -0.000028163 -0.000055242 0.000005546 0.000044042 0.000009788 -0.000022092 -0.000016039 0.000063026 -0.000010605 -0.000004342 0.000000334 -0.000001318 0.000012604 -0.000005566 -0.000001163 0.000011759 -0.000005342 0.000007580 -0.000019666 0.000002975 -0.000001007 -0.000044871 0.000018363 0.000076974 0.000004753 -0.000002780 -0.000000077 -0.000006472 0.000001018 0.000009921 -0.000001797 -0.000001264 0.000000985 -0.000002789 0.000000206 0.000000765 -0.000000131 -0.000001187 0.000001092 -0.000003679 0.000028450 -0.000002715 -0.000003290 -0.000007003 -0.000008566 0.000015940 -0.000004954 -0.000019621 -0.000001644 -0.000004122 0.000000264 -0.000000050 -0.000004724 0.000000540 -0.000001251 -0.000002952 0.000000401 247.13240959999985 AuxInfo=1/0/N:18,16,14,13,11,8,15,9,10,12,17,1,2,3,7,5,6,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28FFFON2NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s5s8;s6;s8s10;s5s10;s8;s9;s4s13;s14s15;s1s2s3s12;s4;s11;s13;s14;s16;s6;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000278856 EM64L-G09RevD.01 21-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C11H10F3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 247.13240959999985 0 1 AuxInfo=1/0/N:18,16,14,13,11,8,15,9,10,12,17,1,2,3,7,5,6,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28FFFON2NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s5s8;s6;s8s10;s5s10;s8;s9;s4s13;s14s15;s1s2s3s12;s4;s11;s13;s14;s16;s6;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11681.inp" -scrdir="/scratch/" chk=000278856-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278856 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 19 19 19 16 14 14 14 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 14.0030740 14.0030740 14.0030740 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 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000020 0.008572 0.002425 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.115500e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1304.0143874481 200 472 200 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 28 28 28 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 247.13240959999985 AuxInfo=1/0/N:18,16,14,13,11,8,15,9,10,12,17,1,2,3,7,5,6,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28FFFON2NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s5s8;s6;s8s10;s5s10;s8;s9;s4s13;s14s15;s1s2s3s12;s4;s11;s13;s14;s16;s6;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.267963 0.000000 2.264702 2.267985 0.000000 8.611800 8.287673 8.608404 0.000000 3.446990 2.681214 3.443264 5.612101 0.000000 2.973932 4.316179 2.981678 7.331752 3.726390 0.000000 4.251562 5.716586 4.259327 7.529917 4.898636 1.400466 0.000000 5.030934 5.023904 5.029387 3.695997 2.472974 3.749472 4.281201 0.000000 4.615789 4.055951 4.612123 4.234956 1.377174 4.216655 5.110087 1.454435 0.000000 3.048987 3.785822 3.052298 6.133215 2.471120 1.395209 2.428663 2.459706 2.822751 0.000000 4.358721 4.884340 4.359972 4.881019 2.847295 2.451581 2.855380 1.426067 2.468431 1.407025 0.000000 2.444240 2.445617 2.444180 6.375418 1.341241 2.482176 3.766984 2.789947 2.341195 1.455692 2.439499 0.000000 6.427020 6.386840 6.425114 2.371940 3.751819 4.959829 5.215919 1.426392 2.480309 3.784456 2.509214 4.213882 0.000000 5.783201 4.855667 5.777828 3.750846 2.415404 5.645491 6.513771 2.491357 1.429040 4.251789 3.776092 3.640347 2.847175 0.000000 7.274192 6.886717 7.270644 1.401071 4.212320 6.188208 6.569359 2.452302 2.835479 4.911019 3.777113 5.018148 1.401208 2.447596 0.000000 7.004139 6.231505 6.999037 2.500036 3.695471 6.486592 7.138467 2.861085 2.454993 5.109659 4.285886 4.795513 2.471559 1.394124 1.438695 0.000000 1.440569 1.386413 1.440358 7.847550 2.414776 2.937093 4.337149 4.298481 3.696403 2.570578 3.831371 1.509078 5.721110 4.826599 6.472444 6.101716 0.000000 9.652518 9.089015 9.647893 1.466458 6.479476 8.636166 8.929287 4.913144 5.137764 7.372595 6.203662 7.420698 3.718891 4.282578 2.462077 2.889060 8.832151 0.000000 5.082444 5.866804 5.085011 5.048872 3.939983 2.672184 2.494470 2.202327 3.476139 2.150687 1.093010 3.431951 2.788018 4.684866 4.179512 4.970954 4.714822 6.467833 0.000000 7.001966 7.213336 7.001200 2.555974 4.660573 5.143657 5.100484 2.197620 3.482674 4.176724 2.778620 4.903612 1.094554 3.941344 2.155592 3.455328 6.403014 4.019919 2.610591 0.000000 5.862392 4.580126 5.855880 4.666661 2.611913 6.217181 7.229015 3.469813 2.166480 4.856983 4.633094 3.949623 3.941024 1.094199 3.453618 2.175707 4.865081 4.962155 5.615749 5.035352 0.000000 7.906412 6.958035 7.900464 2.776671 4.571057 7.558180 8.231377 3.954531 3.444151 6.173792 5.379292 5.759132 3.460306 2.157329 2.206959 1.093461 6.983743 2.569446 6.050935 4.353412 2.508736 0.000000 2.372720 3.923128 2.387765 8.213540 4.015908 1.022552 2.103163 4.557645 4.778711 2.099447 3.368450 2.677648 5.849734 6.183503 7.009732 7.161241 2.559185 9.470745 3.689193 6.114363 6.611487 8.203577 0.000000 4.480376 6.224248 4.907706 7.994779 5.502931 2.056840 1.022734 4.861683 5.711295 3.090160 3.468790 4.372554 5.728502 7.098031 7.084960 7.693255 4.857177 9.403272 3.026074 5.545133 7.815935 8.780583 2.561871 0.000000 4.896554 6.224801 4.486038 7.999038 5.504639 2.056488 1.022731 4.865023 5.713981 3.091727 3.471837 4.373539 5.732487 7.100891 7.088893 7.696678 4.856152 9.407367 3.029756 5.549441 7.818377 8.783970 2.562913 1.736141 0.000000 9.800912 9.007799 9.584115 2.135596 6.475540 8.863634 9.245605 5.149354 5.192189 7.566631 6.481258 7.491720 4.093635 4.209103 2.792087 2.878227 8.848235 1.106914 6.836056 4.521456 4.758442 2.369163 9.653089 9.815549 9.657975 0.000000 9.590333 9.006899 9.796682 2.135675 6.475317 8.863971 9.246091 5.149540 5.192007 7.566844 6.481641 7.491704 4.093896 4.208660 2.792030 2.877758 8.848494 1.106921 6.836600 4.521955 4.757834 2.368431 9.652518 9.654434 9.819786 1.811103 0.000000 10.577063 10.115686 10.572890 2.046467 7.477463 9.377605 9.539413 5.727937 6.115787 8.174913 6.926418 8.348235 4.417884 5.348827 3.331172 3.960802 9.791811 1.099714 7.047541 4.476106 6.058166 3.663536 10.258760 9.977498 9.981835 1.803339 1.803334 0.000000 C11H10F3N3O 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 0 247.13240959999985 AuxInfo=1/0/N:18,16,14,13,11,8,15,9,10,12,17,1,2,3,7,5,6,4/E:(12,13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,16.2/rA:28FFFON2NNC3C3C3C3C3C3C3C3C3CCHHHHHHHHHH/rB:;;;;;s6;;s5s8;s6;s8s10;s5s10;s8;s9;s4s13;s14s15;s1s2s3s12;s4;s11;s13;s14;s16;s6;s7;s7;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8449056 0.2113562 0.1751450 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 43186 LenC2= 7147 LenP2D= 23589. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 4.73D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -962.761098714569 -962.699181740961 0.061916973608 -962.966099201873 -0.266917460912 -962.977241108007 -0.011141906134 -963.031462686242 -0.054221578235 -963.033693937192 -0.002231250950 -963.034069583900 -0.000375646708 -963.034128230592 -0.000058646692 -963.034139259136 -0.000011028544 -963.034108955060 0.000030304075 -963.034108975067 -0.000000020007 -963.034109123845 -0.000000148778 -963.034109201267 -0.000000077421 -963.034109219055 -0.000000017788 -963.034109219412 -0.000000000357 -963.034109219445 -0.000000000033 -963.034109219460 -0.000000000015 -963.034109219 17 9.587007643348e+02 -4.868854763032e+03 1.643105502030e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216584. IVT= 141334 IEndB= 141334 NGot= 402653184 MDV= 200496801 LenX= 200496801 LenY= 200456360 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206083744. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 1.02D-14 1.15D-09 XBig12= 8.97D+02 2.14D+01. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 1.02D-14 1.15D-09 XBig12= 2.35D+02 2.83D+00. 84 vectors produced by pass 2 Test12= 1.02D-14 1.15D-09 XBig12= 1.20D+00 1.13D-01. 84 vectors produced by pass 3 Test12= 1.02D-14 1.15D-09 XBig12= 6.00D-04 3.04D-03. 72 vectors produced by pass 4 Test12= 1.02D-14 1.15D-09 XBig12= 1.22D-07 5.34D-05. 16 vectors produced by pass 5 Test12= 1.02D-14 1.15D-09 XBig12= 1.94D-11 7.55D-07. 3 vectors produced by pass 6 Test12= 1.02D-14 1.15D-09 XBig12= 4.08D-15 8.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 427 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.594 -22.929 154.023 0.005 0.020 73.105 553.182 -39.878 322.235 0.015 0.085 117.031 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1486.900S 2018-03-21T15:27:19.000+01:00 -24.30293 -24.29631 -24.29614 -18.80171 -14.05600 -14.03141 -14.01439 -10.14655 -9.97660 -9.97132 -9.96562 -9.95869 -9.94231 -9.93127 -9.91816 -9.91636 -9.91177 -9.90671 -1.18322 -1.11077 -1.09844 -0.97729 -0.92461 -0.88304 -0.78283 -0.77160 -0.72110 -0.70844 -0.68044 -0.65587 -0.63116 -0.58597 -0.57325 -0.55707 -0.52341 -0.51224 -0.50886 -0.50309 -0.49503 -0.48494 -0.47512 -0.45914 -0.43758 -0.42094 -0.40901 -0.39622 -0.38858 -0.38494 -0.37967 -0.37895 -0.37421 -0.36463 -0.35401 -0.35328 -0.33945 -0.33881 -0.33426 -0.32765 -0.30744 -0.28781 -0.27659 -0.25340 -0.22476 -0.21871 -0.20251 -0.18599 -0.09264 -0.04983 -0.02220 0.02139 0.02581 0.03574 0.04218 0.05651 0.07571 0.08464 0.08571 0.09767 0.12427 0.12866 0.13286 0.13686 0.14352 0.15002 0.15844 0.16200 0.17626 0.19069 0.19462 0.20581 0.21077 0.21812 0.22376 0.25245 0.25874 0.26516 0.27296 0.27756 0.28831 0.29027 0.29989 0.30523 0.30701 0.32577 0.33312 0.33617 0.34592 0.35704 0.35907 0.37202 0.37570 0.37833 0.38793 0.39457 0.41102 0.41476 0.42119 0.43952 0.44228 0.44577 0.45390 0.45419 0.46062 0.49562 0.50975 0.51200 0.53110 0.54365 0.56043 0.56427 0.59067 0.61015 0.61885 0.64532 0.65735 0.67182 0.67539 0.71011 0.72206 0.74673 0.75367 0.77501 0.77933 0.79414 0.79602 0.84507 0.85679 0.86295 0.88730 0.89933 0.90618 0.93626 0.95032 0.96576 0.97403 0.97827 0.98109 1.00579 1.03128 1.03887 1.05273 1.06805 1.07251 1.08482 1.09672 1.10275 1.13178 1.15997 1.19526 1.20787 1.22274 1.24098 1.27451 1.34067 1.37435 1.44793 1.46131 1.49430 1.75877 1.78549 1.91946 2.22617 22.23436 22.39951 22.47982 22.50493 22.54225 22.56738 22.62966 22.66893 22.72065 22.74865 22.77637 31.39415 31.49235 31.55584 41.55040 52.89660 52.96760 53.07820 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 F F F O N N N C C C C C C C C C C C H H H H H H H H H H -0.186136 -0.121190 -0.185642 -0.263685 -0.001929 -0.407989 -0.571844 0.493138 -0.102697 0.360667 -0.427650 -0.143656 -0.548305 -0.316203 0.322861 -0.351563 0.288316 -0.536808 0.294311 0.258984 0.264541 0.247744 0.326172 0.306184 0.306346 0.224116 0.224095 0.247818 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 F F F O N N N C C C C C C C C C C C -0.186136 -0.121190 -0.185642 -0.263685 -0.001929 -0.081817 0.040686 0.493138 -0.102697 0.360667 -0.133339 -0.143656 -0.289320 -0.051662 0.322861 -0.103819 0.288316 0.159222 0.00000 1.07763619e+00 1.41704035e+00 -4.02492250e-03 2.69593647e+02 -2.29291024e+01 1.54023062e+02 4.70280886e-03 1.97487553e-02 7.31051278e+01 -6.7088 -1.7469 -0.0008 -0.0008 -0.0006 7.2327 18.7131 51.8568 69.5286 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.6701 51.8534 69.5229 94.8220 123.9755 128.1727 163.5204 165.6762 222.3027 224.6985 244.0803 247.9328 280.9025 299.4870 310.2076 360.4292 394.8055 400.9082 447.9366 447.9691 466.2135 481.4158 500.3459 509.6612 533.5059 539.9390 605.3306 621.1491 622.8351 654.5991 716.3244 717.5439 762.4454 777.6395 802.9669 821.6981 861.5980 924.1934 932.4104 937.3413 964.2384 979.9592 999.8683 1047.6785 1111.5140 1124.0856 1132.4850 1153.4567 1173.1513 1215.2289 1231.1105 1235.7470 1255.9869 1302.9391 1322.6378 1380.4364 1384.6543 1428.5767 1438.5776 1458.8198 1470.1713 1474.0489 1489.5649 1527.6150 1552.8705 1602.6356 1632.3023 1663.9039 2965.5318 3056.2293 3127.8550 3154.7303 3155.7229 3170.2045 3176.6222 3459.3617 3508.5597 3592.8578 10.5917 5.5465 3.5651 3.9536 6.7933 3.5756 5.2178 4.4891 4.3070 1.4452 1.3168 9.2533 3.7156 3.2910 9.5464 4.4330 7.7319 6.0524 4.8418 8.1431 1.5366 3.4354 1.7613 4.2730 2.5781 5.5004 10.1838 8.4258 3.5476 7.4095 4.9311 7.8436 6.5009 2.4689 5.7762 1.9479 1.5139 1.5681 4.4546 10.1147 1.3392 7.4418 3.7916 9.4455 1.2555 2.9365 1.4286 1.6204 1.7774 3.0021 1.1773 2.1062 3.6455 2.2008 4.6726 2.9147 7.3141 5.5182 1.2358 3.8522 1.0499 1.1869 3.0093 2.6656 2.4581 4.8203 7.0604 1.1824 1.0327 1.1043 1.0997 1.0887 1.0906 1.0913 1.0969 1.0406 1.0772 1.1060 0.0022 0.0088 0.0102 0.0209 0.0615 0.0346 0.0822 0.0726 0.1254 0.0430 0.0462 0.3351 0.1727 0.1739 0.5412 0.3393 0.7101 0.5731 0.5724 0.9628 0.1968 0.4691 0.2598 0.6540 0.4323 0.9448 2.1986 1.9154 0.8108 1.8706 1.4908 2.3794 2.2266 0.8796 2.1943 0.7749 0.6622 0.7891 2.2818 5.2360 0.7336 4.2106 2.2334 6.1085 0.9139 2.1862 1.0795 1.2702 1.4413 2.6121 1.0513 1.8950 3.3883 2.2013 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