Gaussian 09 GINC-KIMIK2025 CBGUSER 000245947 EM64L-G09RevD.01 31-Jan-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:21,20,15,19,16,18,12,17,9,8,14,10,13,11,22,1,2,3,7,5,6,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:34FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s4;s4;s8s10;s7s11;;s9;s10s15;s13s14;s11;s14s18;s8;s9;s1s2s3s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23193.inp" -scrdir="/scratch/" chk=000245947.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 000245947 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 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 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 1.0078250 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 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 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 R34 R35 1 2 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 10 11 7 7 13 9 12 20 15 21 12 16 13 18 23 17 17 19 22 16 24 25 26 19 27 28 29 30 31 32 33 34 1.3433 1.3442 1.3441 1.4244 1.3573 1.222 1.2151 1.4701 1.418 1.4008 1.4926 1.4023 1.4937 1.3958 1.3923 1.4184 1.4122 1.0884 1.4068 1.395 1.4138 1.4975 1.3985 1.091 1.0886 1.1021 1.3844 1.0917 1.0951 1.101 1.0985 1.1 1.0983 1.1005 1.0998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 5 5 6 9 9 12 8 8 15 4 4 12 4 4 13 8 8 10 7 7 11 17 17 19 9 9 16 10 10 15 13 13 14 11 11 19 14 14 18 8 8 8 29 29 30 9 9 9 32 32 33 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 6 13 13 12 20 20 15 21 21 12 16 16 13 18 18 10 23 23 11 17 17 19 22 22 16 24 24 15 25 25 14 26 26 19 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 3 14 3 14 14 118.7153 125.2011 116.7182 118.0807 119.5732 120.8913 119.5351 119.9185 120.5442 119.5367 119.7 116.4006 123.61 115.0576 124.8 120.1399 118.3821 121.2359 120.3682 121.7284 119.038 119.2336 119.9713 118.8981 121.1305 121.1564 119.8123 119.0311 117.3583 120.9044 121.7257 120.3349 118.2496 121.4155 119.7625 119.8063 120.4299 120.5565 120.313 119.1305 111.1804 112.8824 111.5271 106.7634 107.1416 107.0219 112.7827 111.2688 111.4869 106.807 106.9157 107.2632 103.5563 103.5793 116.1206 103.8652 114.1168 114.129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 11 11 10 10 5 5 6 6 12 12 20 20 9 9 20 20 9 9 9 12 12 12 8 8 21 21 8 8 8 15 15 15 4 4 16 16 4 4 12 12 4 4 18 18 4 4 13 13 7 7 11 11 19 19 22 22 17 17 22 22 17 17 17 19 19 19 9 9 24 24 11 11 27 27 4 4 4 4 7 7 7 7 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 18 10 10 11 11 13 13 13 13 9 9 9 9 12 12 12 12 20 20 20 20 20 20 15 15 15 15 21 21 21 21 21 21 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 16 16 16 16 19 19 19 19 12 16 13 18 11 17 11 17 15 21 15 21 10 23 10 23 29 30 31 29 30 31 16 24 16 24 32 33 34 32 33 34 8 23 8 23 15 25 15 25 7 17 7 17 19 27 19 27 14 26 14 26 13 26 13 26 18 28 18 28 1 2 3 1 2 3 10 25 10 25 14 28 14 28 -74.2998 111.6566 177.2563 -3.3233 -177.9588 2.1186 2.1255 -177.797 0.2757 179.994 -179.5088 0.2096 -0.2143 -178.8686 179.5731 0.9188 60.8614 -179.1865 -58.6524 -118.9231 1.0289 121.563 -0.3699 179.5102 179.9089 -0.211 179.4621 -60.536 59.1645 -0.8185 119.1834 -121.1161 -173.336 5.3304 0.256 178.9224 173.447 -5.3349 -0.3396 -179.1214 -0.1192 179.8032 -179.5688 0.3536 -179.6052 -0.0116 -0.2124 179.3812 179.7626 -0.2476 -0.1619 179.828 -0.1684 179.8421 179.9478 -0.0417 0.3142 -179.6358 -179.8046 0.2453 -179.5909 -59.2236 60.0 0.5267 120.894 -119.8824 0.3907 179.1619 -179.4903 -0.7191 -0.1218 179.8288 -179.7127 0.2379 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 177 204 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10117 LenP2D= 32426. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.37D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 177 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00205 0.00487 0.00813 0.00863 0.01012 0.01499 0.01533 0.01547 0.01593 0.01839 0.01949 0.02011 0.02059 0.02070 0.02083 0.02091 0.02097 0.02110 0.02125 0.02147 0.02152 0.02165 0.02524 0.02636 0.07162 0.07170 0.07202 0.07244 0.09510 0.10482 0.10685 0.14858 0.15774 0.15957 0.15989 0.15999 0.16000 0.16000 0.16001 0.16010 0.16024 0.16064 0.16093 0.18676 0.22023 0.22217 0.22561 0.23612 0.23711 0.24281 0.24529 0.24661 0.24993 0.24998 0.25002 0.25078 0.25151 0.25340 0.27804 0.29518 0.32979 0.33103 0.33561 0.33568 0.33625 0.33679 0.33697 0.33849 0.33862 0.34180 0.34342 0.34686 0.34807 0.34906 0.34996 0.35630 0.39671 0.40967 0.41531 0.41586 0.42632 0.42960 0.43867 0.44529 0.45247 0.45977 0.46747 0.46944 0.48821 0.49588 0.54275 0.55908 0.56291 0.60715 0.83700 0.95910 RFO step: Lambda=-1.39350802D-07. 1 2 3 0.00260973 0.00000416 0.00000000 0.00000169 0.00000003 0.00000003 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 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 2.66947 2.68629 2.68757 2.71874 2.61683 2.44735 2.43004 2.80283 2.70466 2.67509 2.86741 2.67717 2.86788 2.66288 2.65266 2.70118 2.68338 2.07037 2.65968 2.66153 2.67416 2.83431 2.67052 2.07079 2.06641 2.06726 2.65223 2.06533 2.06660 2.09139 2.08378 2.09156 2.08381 2.09185 2.09184 2.09540 2.16955 2.03870 2.07453 2.08123 2.10755 2.09437 2.07873 2.10632 2.09808 2.09774 2.05334 2.12770 2.07173 2.14824 2.06318 2.09362 2.09870 2.09070 2.13656 2.03666 2.10997 2.09183 2.07604 2.11531 2.12601 2.07888 2.07829 2.05900 2.09586 2.12820 2.09318 2.06412 2.12588 2.10856 2.07862 2.09600 2.09919 2.09277 2.09122 1.94326 1.94635 1.94595 1.88133 1.86043 1.88271 1.94122 1.94673 1.94910 1.88054 1.88176 1.86066 1.85895 1.85787 1.96793 1.83784 1.96532 1.96631 -1.24933 1.99105 2.98160 -0.15009 -2.66301 0.47889 0.50768 -2.63360 0.00606 3.13638 -3.12505 0.00526 0.00314 -3.11866 3.13434 0.01253 1.03802 3.14014 -1.03731 -2.09301 0.00911 2.11484 -0.00635 3.13047 -3.13672 0.00010 3.13457 -1.04864 1.03141 -0.01843 2.08155 -2.12158 -3.05117 0.07073 -0.01267 3.10923 3.05332 -0.07211 0.01231 -3.11312 0.03624 -3.10568 -3.11477 0.02650 3.12917 -0.01453 -0.00256 3.13692 3.10993 -0.03314 -0.03136 3.10876 0.01195 -3.12812 -3.12642 0.01669 0.01181 -3.13377 -3.13308 0.00453 -3.12434 -1.02018 1.05537 0.02052 2.12468 -2.08296 -0.00270 3.12242 -3.13952 -0.01440 -0.01642 3.12916 3.12731 -0.01030 -0.00003 -0.00008 -0.00006 0.00001 -0.00001 -0.00002 -0.00004 -0.00012 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 0.00000 -0.00004 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00008 0.00005 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00007 0.00006 0.00002 -0.00006 0.00004 0.00001 0.00000 0.00001 -0.00001 -0.00007 0.00003 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00004 0.00003 0.00001 -0.00003 0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00004 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 -0.00003 0.00010 -0.00008 0.00016 0.00003 -0.00035 0.00000 0.00003 0.00000 0.00004 0.00002 -0.00002 0.00000 -0.00005 0.00011 0.00000 0.00016 -0.00017 0.00016 0.00013 0.00004 0.00001 0.00001 0.00002 -0.00010 0.00002 0.00000 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00013 0.00002 -0.00006 0.00003 -0.00002 0.00004 -0.00001 0.00002 0.00000 -0.00001 -0.00026 0.00022 0.00006 0.00016 -0.00018 0.00001 -0.00001 0.00007 -0.00006 0.00016 -0.00002 -0.00014 -0.00007 0.00007 0.00001 0.00000 -0.00001 0.00000 -0.00005 0.00007 -0.00002 0.00017 -0.00028 0.00011 0.00006 -0.00016 0.00010 -0.00003 -0.00004 0.00007 0.00002 -0.00002 0.00005 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00000 -0.00003 -0.00004 0.00000 -0.00003 0.00004 0.00005 -0.00150 -0.00164 -0.00004 0.00018 -0.00080 -0.00081 -0.00055 -0.00057 -0.00004 -0.00009 -0.00001 -0.00007 -0.00004 -0.00012 -0.00006 -0.00015 0.00013 0.00010 0.00010 0.00016 0.00013 0.00012 0.00005 0.00005 0.00011 0.00011 -0.00030 -0.00033 -0.00033 -0.00035 -0.00039 -0.00038 -0.00005 0.00004 0.00011 0.00019 0.00003 0.00007 -0.00010 -0.00005 0.00004 0.00006 -0.00017 -0.00015 -0.00006 -0.00004 0.00016 0.00018 0.00005 -0.00001 0.00003 -0.00002 0.00008 0.00014 0.00007 0.00013 -0.00007 -0.00006 -0.00006 -0.00005 0.00013 0.00012 0.00014 0.00012 0.00011 0.00014 0.00002 -0.00003 0.00001 -0.00003 -0.00006 -0.00006 -0.00008 -0.00008 0.00006 -0.00015 -0.00010 0.00002 0.00002 -0.00004 -0.00007 0.00005 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00008 -0.00001 0.00000 -0.00009 0.00003 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00024 0.00010 -0.00009 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00002 -0.00001 -0.00027 0.00023 0.00005 -0.00007 0.00009 -0.00001 0.00000 0.00006 -0.00005 -0.00012 -0.00003 0.00015 0.00006 0.00004 -0.00009 0.00001 -0.00001 0.00000 -0.00005 0.00006 -0.00002 -0.00015 0.00013 0.00002 -0.00007 -0.00002 0.00008 0.00002 -0.00005 0.00003 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 -0.00007 0.00002 0.00000 0.00003 0.00001 0.00004 -0.00002 -0.00005 0.00003 0.00002 -0.00001 -0.00223 -0.00239 0.00161 0.00175 0.00120 0.00126 0.00123 0.00128 -0.00004 -0.00012 -0.00005 -0.00013 -0.00003 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00005 0.00003 0.00003 0.00003 0.00004 0.00004 0.00012 0.00012 -0.00096 -0.00100 -0.00103 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2.06728 2.65216 2.06536 2.06659 2.09142 2.08379 2.09157 2.08382 2.09188 2.09182 2.09503 2.16967 2.03856 2.07455 2.08117 2.10763 2.09434 2.07878 2.10630 2.09805 2.09721 2.05379 2.12781 2.07182 2.14814 2.06318 2.09361 2.09882 2.09059 2.13659 2.03661 2.10998 2.09182 2.07615 2.11522 2.12603 2.07886 2.07829 2.05891 2.09600 2.12816 2.09320 2.06397 2.12601 2.10856 2.07844 2.09618 2.09918 2.09268 2.09132 1.94328 1.94631 1.94601 1.88131 1.86041 1.88269 1.94123 1.94663 1.94916 1.88052 1.88180 1.86066 1.85896 1.85782 1.96788 1.83784 1.96538 1.96634 -1.25305 1.98702 2.98317 -0.14816 -2.66261 0.47933 0.50836 -2.63288 0.00599 3.13617 -3.12512 0.00506 0.00308 -3.11881 3.13426 0.01237 1.03820 3.14030 -1.03716 -2.09282 0.00927 2.11500 -0.00626 3.13056 -3.13649 0.00033 3.13331 -1.04997 1.03006 -0.01982 2.08008 -2.12307 -3.05130 0.07068 -0.01247 3.10952 3.05340 -0.07196 0.01212 -3.11324 0.03658 -3.10538 -3.11477 0.02646 3.12885 -0.01463 -0.00252 3.13718 3.10991 -0.03332 -0.03134 3.10861 0.01196 -3.12793 -3.12630 0.01699 0.01179 -3.13388 -3.13321 0.00431 -3.12340 -1.01922 1.05639 0.02156 2.12574 -2.08183 -0.00265 3.12239 -3.13948 -0.01443 -0.01642 3.12924 3.12708 -0.01044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000121 0.000021 0.007866 0.002610 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.764038e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 4 4 5 6 7 8 8 8 9 9 10 10 11 11 12 13 14 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 22 22 22 10 11 7 7 13 9 12 20 15 21 12 16 13 18 23 17 17 19 22 16 24 25 26 19 27 28 29 30 31 32 33 34 1.4126 1.4215 1.4222 1.4387 1.3848 1.2951 1.2859 1.4832 1.4312 1.4156 1.5174 1.4167 1.5176 1.4091 1.4037 1.4294 1.42 1.0956 1.4074 1.4084 1.4151 1.4999 1.4132 1.0958 1.0935 1.0939 1.4035 1.0929 1.0936 1.1067 1.1027 1.1068 1.1027 1.107 1.107 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 10 5 5 6 9 9 12 8 8 15 4 4 12 4 4 13 8 8 10 7 7 11 17 17 19 9 9 16 10 10 15 13 13 14 11 11 19 14 14 18 8 8 8 29 29 30 9 9 9 32 32 33 1 1 1 2 2 3 4 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 11 6 13 13 12 20 20 15 21 21 12 16 16 13 18 18 10 23 23 11 17 17 19 22 22 16 24 24 15 25 25 14 26 26 19 27 27 18 28 28 29 30 31 30 31 31 32 33 34 33 34 34 2 3 14 3 14 14 120.0578 124.3061 116.809 118.8619 119.2455 120.7535 119.9983 119.1027 120.6832 120.2109 120.1917 117.6478 121.9082 118.7013 123.085 118.2113 119.9554 120.2466 119.7884 122.4157 116.6921 120.8922 119.853 118.9485 121.1982 121.8115 119.1109 119.0771 117.972 120.0841 121.9371 119.9307 118.2656 121.8037 120.8119 119.0961 120.0919 120.2746 119.9071 119.818 111.3407 111.5178 111.4944 107.792 106.5946 107.8712 111.2237 111.5392 111.6752 107.7471 107.817 106.6078 106.51 106.4484 112.7539 105.3006 112.6045 112.6612 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-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 D72 D73 11 11 10 10 5 5 6 6 12 12 20 20 9 9 20 20 9 9 9 12 12 12 8 8 21 21 8 8 8 15 15 15 4 4 16 16 4 4 12 12 4 4 18 18 4 4 13 13 7 7 11 11 19 19 22 22 17 17 22 22 17 17 17 19 19 19 9 9 24 24 11 11 27 4 4 4 4 7 7 7 7 8 8 8 8 8 8 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 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 18 18 18 10 10 11 11 13 13 13 13 9 9 9 9 12 12 12 12 20 20 20 20 20 20 15 15 15 15 21 21 21 21 21 21 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 17 17 17 17 17 17 17 17 19 19 19 19 22 22 22 22 22 22 16 16 16 16 19 19 19 12 16 13 18 11 17 11 17 15 21 15 21 10 23 10 23 29 30 31 29 30 31 16 24 16 24 32 33 34 32 33 34 8 23 8 23 15 25 15 25 7 17 7 17 19 27 19 27 14 26 14 26 13 26 13 26 18 28 18 28 1 2 3 1 2 3 10 25 10 25 14 28 14 -71.5812 114.0786 170.8334 -8.5993 -152.5793 27.4385 29.0881 -150.8942 0.3474 179.7012 -179.0523 0.3015 0.1802 -178.6863 179.5845 0.718 59.4744 179.917 -59.4332 -119.9208 0.5219 121.1716 -0.3637 179.3628 -179.7207 0.0059 179.5974 -60.0828 59.0956 -1.0559 119.2639 -121.5577 -174.8193 4.0524 -0.7261 178.1456 174.9424 -4.1316 0.7055 -178.3685 2.0764 -177.9421 -178.463 1.5185 179.2884 -0.8326 -0.1469 179.7322 178.1857 -1.8986 -1.7968 178.1189 0.6845 -179.2281 -179.1309 0.9565 0.6768 -179.5518 -179.5121 0.2593 -179.0114 -58.4518 60.4682 1.1758 121.7354 -119.3446 -0.1545 178.9013 -179.8811 -0.8253 -0.9406 179.2878 179.1816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 299.16060959999976 AuxInfo=1/0/N:21,20,15,19,16,18,12,17,9,8,14,10,13,11,22,1,2,3,7,5,6,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:34FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s4;s4;s8s10;s7s11;;s9;s10s15;s13s14;s11;s14s18;s8;s9;s1s2s3s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.111352 0.000000 2.111604 2.116497 0.000000 6.393353 6.306792 6.308103 0.000000 6.305744 5.135631 5.158436 3.984314 0.000000 7.144244 6.422599 6.413902 2.407464 2.163737 0.000000 6.140390 5.288693 5.294130 2.766467 1.222050 1.215083 0.000000 8.325292 8.718859 9.034534 3.706346 7.554540 5.865035 6.365518 0.000000 9.037105 9.590340 9.629554 4.183487 8.152216 6.323948 6.931970 1.417956 0.000000 7.049987 7.260114 7.277580 1.424358 5.406273 3.708991 4.187535 2.401935 2.764125 0.000000 5.048156 4.997795 5.000482 1.357342 3.595386 2.791514 2.523122 4.440846 5.046190 2.393523 0.000000 7.290120 7.494386 7.842396 2.438633 6.185252 4.599831 5.010771 1.400833 2.435893 1.395755 3.125373 0.000000 4.842260 4.305535 4.310442 2.342030 2.295629 2.306328 1.470066 5.759958 6.392120 3.660660 1.418416 4.394402 0.000000 2.412032 2.386265 2.386343 4.158273 4.100736 4.734248 3.765130 6.723436 7.428999 5.059365 2.804237 5.499986 2.430473 0.000000 8.816724 9.373767 9.143867 3.665946 7.543242 5.680568 6.330214 2.441399 1.402272 2.384120 4.603719 2.808733 5.880688 7.078900 0.000000 7.855123 8.257246 7.974465 2.393915 6.179894 4.371870 4.975507 2.833266 2.439581 1.392289 3.366624 2.457228 4.562522 5.939072 1.398537 0.000000 3.677746 2.977616 2.983647 3.636209 2.706225 3.566815 2.479477 6.770724 7.459552 4.828441 2.437207 5.431777 1.406792 1.394952 6.999367 5.724061 0.000000 4.204135 4.664472 4.661636 2.454528 4.748657 4.200814 3.810843 4.380884 5.012298 2.849922 1.412220 3.258914 2.453131 2.430154 4.736102 3.735823 2.814564 0.000000 2.819796 3.494261 3.487846 3.691352 4.941241 4.981876 4.281657 5.636985 6.308815 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2.468716 6.123377 5.012829 5.098055 1.415596 2.456024 1.409136 3.173076 0.000000 4.863061 4.326211 4.329601 2.421146 2.368501 2.386367 1.483195 5.821807 6.510597 3.741582 1.429402 4.432676 0.000000 2.425694 2.430901 2.432260 4.228191 4.156386 4.775111 3.766638 6.751302 7.507157 5.128622 2.844332 5.525253 2.437757 0.000000 8.839810 9.476930 9.330418 3.718380 7.785088 6.014277 6.551084 2.455178 1.416699 2.414212 4.697285 2.811899 6.026568 7.191631 0.000000 7.914088 8.394066 8.166804 2.431989 6.451129 4.653851 5.193723 2.858189 2.472807 1.403729 3.456522 2.459096 4.715371 6.069156 1.413179 0.000000 3.723975 2.998391 3.016126 3.715088 2.761291 3.579179 2.460928 6.807647 7.562091 4.907272 2.467773 5.454186 1.407443 1.408421 7.144397 5.883367 0.000000 4.184119 4.716333 4.710816 2.465909 4.786321 4.318268 3.827681 4.442640 5.083247 2.886821 1.419981 3.311718 2.445105 2.444359 4.792750 3.788419 2.823802 0.000000 2.780888 3.547221 3.532365 3.738441 4.990936 5.067068 4.296660 5.677984 6.373571 4.287350 2.455160 4.594349 2.815121 1.415104 6.132240 5.160566 2.443434 1.403500 0.000000 8.829904 9.204220 9.930369 5.007408 8.428122 7.474614 7.520874 1.517366 2.563566 3.835125 5.598885 2.540507 6.825456 7.535648 3.853360 4.375423 7.686246 5.404460 6.467817 0.000000 10.241582 10.978377 11.150614 5.771035 9.778413 8.225927 8.635729 2.562893 1.517617 4.336092 6.638693 3.853217 8.017723 8.899826 2.544386 3.856068 9.036103 6.472812 7.698031 2.981581 0.000000 1.412624 1.421523 1.422201 5.727572 5.072117 6.057345 4.963008 8.095233 8.876632 6.601752 4.344069 6.921627 3.802374 1.499850 8.602008 7.519666 2.505618 3.825272 2.539866 8.767537 10.220208 0.000000 6.862661 6.861914 7.583528 2.693988 5.701990 4.984780 4.843061 2.183276 3.453963 2.172542 3.098958 1.095592 4.160091 5.152060 3.907156 3.442958 5.063196 3.253881 4.359878 2.750829 4.742509 6.484519 0.000000 9.615186 10.360746 10.044887 4.596118 8.596121 6.689227 7.334524 3.446135 2.172182 3.407387 5.571482 3.907694 6.864189 8.019596 1.095815 2.168655 7.978628 5.654097 6.954903 4.732521 2.736463 9.408193 5.002886 0.000000 8.046633 8.525328 8.036183 2.641143 6.315073 4.337271 5.027348 3.951389 3.470346 2.169116 3.599410 3.443988 4.682783 6.140918 2.197205 1.093497 5.855095 4.071351 5.363975 5.468443 4.740669 7.571654 4.334724 2.524389 0.000000 4.121570 2.877280 2.920573 4.572607 2.411119 3.823813 2.617112 7.791302 8.566658 5.855242 3.444951 6.410783 2.153106 2.191880 8.124263 6.824314 1.093947 3.917269 3.447485 8.641324 10.054239 2.737854 5.961040 8.945685 6.728221 0.000000 4.816249 5.624651 5.617749 2.715176 5.753008 5.019592 4.717912 3.700250 4.239916 2.552513 2.172596 2.820473 3.436049 3.435189 4.049069 3.286818 3.916708 1.092927 2.168521 4.677430 5.547713 4.706095 3.001194 4.899584 3.745844 5.010104 0.000000 2.411683 3.806676 3.778140 4.627403 6.057134 6.139928 5.389909 5.994867 6.652371 4.937529 3.443155 5.099520 3.908662 2.177541 6.510495 5.710613 3.433651 2.166145 1.093599 6.660669 7.850902 2.757713 4.900823 7.288515 5.972948 4.355205 2.495290 0.000000 9.894787 10.172659 10.925438 5.667965 9.039689 7.994627 8.152107 2.179325 2.884519 4.483773 6.421426 3.275984 7.608768 8.511848 4.212339 4.885524 8.557305 6.376499 7.492940 1.106718 2.944547 9.776487 3.516236 4.973783 5.956818 9.475751 5.681441 7.736809 0.000000 8.386567 8.578654 9.523068 4.976341 7.981973 7.310133 7.201328 2.178469 3.482917 4.043637 5.405926 2.637206 6.499680 7.123884 4.633464 4.881849 7.264822 5.225330 6.165468 1.102686 4.073868 8.291367 2.382627 5.603799 5.950301 8.165004 4.654547 6.384536 1.785087 0.000000 8.896946 9.501421 10.191869 5.716072 9.215961 8.293603 8.286136 2.181316 2.886678 4.494706 6.167560 3.284959 7.448231 7.865270 4.223371 4.900116 8.195390 5.734067 6.686073 1.106805 2.941776 9.007968 3.535214 4.987211 5.979284 9.193589 4.882827 6.700550 1.774687 1.786057 0.000000 10.807865 11.637803 11.622148 6.240913 10.303381 8.589140 9.107324 3.479871 2.175029 4.836472 7.153481 4.630903 8.531407 9.457733 2.637071 4.049244 9.578111 7.013535 8.251269 4.073263 1.102702 10.787193 5.609388 2.363241 4.743732 10.595715 6.082895 8.400247 4.009345 5.157671 4.005003 0.000000 10.980190 11.558682 11.875473 6.251479 10.120099 8.595018 9.035291 2.890806 2.182216 4.855858 7.208735 4.220288 8.532587 9.556653 3.277905 4.507487 9.603944 7.166472 8.415679 2.950842 1.106960 10.899313 4.992628 3.500492 5.411924 10.584356 6.307975 8.625870 2.503311 4.014922 3.066393 1.784785 0.000000 10.083418 10.964813 11.197935 6.290083 10.271469 8.869020 9.150584 2.886396 2.183908 4.861421 6.977685 4.220922 8.383574 8.978821 3.292616 4.521564 9.276284 6.595282 7.699572 2.943360 1.106952 10.208648 4.998429 3.523219 5.435811 10.325743 5.593740 7.703682 3.062705 4.006979 2.493149 1.785573 1.775152 0.000000 0.4523987 0.1311201 0.1118447 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= 234 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12246 NPrTT= 64044 LenC2= 10060 LenP2D= 32110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.73D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 235 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1156.79574439523 -1156.97099678062 -0.175252385392 -1157.22299744241 -0.252000661792 -1157.25756975159 -0.034572309177 -1157.27786598807 -0.020296236481 -1157.28139871506 -0.003532726991 -1157.28168536663 -0.000286651571 -1157.28178618675 -0.000100820119 -1157.28180946047 -0.000023273717 -1157.28207356455 -0.000264104081 -1157.28207387454 -0.000000309990 -1157.28207418506 -0.000000310517 -1157.28207449197 -0.000000306916 -1157.28207451352 -0.000000021549 -1157.28207451504 -0.000000001516 -1157.28207451579 -0.000000000752 -1157.28207451583 -0.000000000036 -1157.28207451585 -0.000000000027 -1157.28207452 18 1.153750259704e+03 -6.234828818017e+03 2.163641070602e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.50021332e+00 -2.00737641e+00 1.29893252e-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 33 34 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 1 1 0.016700447 -0.069923813 -0.005126215 -0.028977001 0.025195093 0.063915013 -0.025563301 0.035036799 -0.060706171 0.018687664 -0.006093909 -0.000119383 -0.084506520 0.051535618 0.005275534 0.087250143 0.046376257 0.002664736 -0.009353818 -0.069240008 -0.005846407 -0.001894118 -0.001201802 0.001575670 0.002825092 -0.000676385 -0.002418018 -0.005953002 0.007393395 -0.002033604 -0.008358910 0.007433865 0.000911569 -0.000294936 0.001756450 -0.001285614 -0.011677381 -0.021767296 -0.002024295 0.002948245 -0.009372708 -0.000651387 0.002546336 0.000694625 -0.006688075 0.000367114 0.002292853 -0.004010022 -0.006534548 0.015383788 0.001127771 0.010951940 0.000865596 -0.000053801 -0.012008806 -0.009740408 -0.001243022 0.003340907 -0.005204993 0.009861423 0.010031802 -0.004574111 0.000674392 0.031798686 0.009755621 0.001701107 -0.002304422 0.000280332 0.003520499 0.002562721 -0.000616795 -0.001820404 -0.001968813 0.002355914 -0.001534384 0.004280449 -0.002482276 -0.000094595 0.000550515 0.000247557 -0.000008328 -0.001889239 0.000663502 -0.000066408 0.004246975 -0.000080947 0.001459040 -0.003357210 0.001241595 0.000696977 0.002423787 -0.004215577 -0.000460728 -0.000236862 0.001577915 -0.003414190 0.002832063 -0.000232421 0.003982083 0.000534000 -0.004663329 0.002239236 0.087250143 0.020875290 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1157.31925449836 -1157.31929419858 -0.000039700216 -1157.31929368086 0.000000517723 -1157.31929435465 -0.000000673799 -1157.31929433376 0.000000020898 -1157.31929441022 -0.000000076464 -1157.31929441407 -0.000000003854 -1157.31929441415 -0.000000000072 -1157.31929441422 -0.000000000074 -1157.31929441 9 1.152094953410e+03 -6.170251929720e+03 2.132459115905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 939524096 MDV= 492602948 LenX= 492602948 LenY= 492542971 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= 29890 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V -24.317456 -24.308910 -24.308674 -18.839076 -18.807017 -18.804478 -14.219024 -10.163713 -10.027008 -9.995829 -9.988307 -9.967624 -9.963307 -9.961476 -9.951939 -9.940746 -9.936316 -9.930494 -9.929189 -9.927573 -9.912137 -9.910436 -1.196655 -1.123294 -1.116221 -1.114930 -1.024741 -0.959785 -0.842632 -0.808086 -0.771691 -0.747225 -0.728309 -0.716136 -0.667792 -0.666511 -0.652264 -0.631317 -0.600713 -0.576637 -0.566656 -0.552824 -0.528163 -0.522753 -0.521401 -0.511003 -0.484403 -0.478138 -0.467358 -0.458303 -0.450786 -0.441274 -0.434374 -0.418592 -0.408166 -0.405592 -0.400687 -0.397086 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1.03113 0.91491 1.31159 1.36339 1.23040 0.43426 0.48156 0.40259 1.13228 0.85935 0.94298 0.91273 0.96270 1.19033 1.29256 0.15258 0.35705 0.45468 1.13277 0.85881 0.99205 0.93170 0.99851 1.27637 1.00722 0.27413 0.40187 0.32746 1.13279 0.85877 0.99610 0.92893 0.98571 1.25938 1.03177 0.25603 0.37900 0.33751 1.15966 0.83050 0.89275 0.65064 0.95329 0.99440 0.96234 0.12331 0.18031 0.24188 1.17442 0.81392 0.75574 0.41550 0.88060 0.80619 0.88370 -0.09610 0.11555 -0.11469 1.17441 0.81394 0.75517 0.42167 0.87281 0.81036 0.89079 -0.05628 0.11055 -0.11330 1.17443 0.81396 0.77106 0.34108 0.77326 0.81552 0.94784 -0.00013 0.11506 -0.09557 1.17446 0.81391 0.77939 0.30371 0.79810 0.93267 0.79888 -0.07188 0.05725 0.17904 1.17434 0.81399 0.74893 0.54843 0.90365 0.82902 0.90015 0.18230 0.22845 0.23151 1.17431 0.81388 0.75720 0.39431 0.94006 0.77689 0.87450 -0.16772 -0.05303 0.22064 1.17424 0.81409 0.75174 0.40150 0.87710 0.91765 0.85196 -0.15924 -0.18569 0.23291 1.17440 0.81404 0.75406 0.54197 0.89174 0.80993 0.90704 0.16884 0.18616 0.13655 1.17436 0.81408 0.75153 0.55416 0.88475 0.83374 0.90744 0.08263 0.21388 0.17221 1.17437 0.81392 0.75465 0.60147 0.94365 0.93445 0.73885 0.17349 0.09570 0.19500 1.17431 0.81408 0.75102 0.52404 0.94927 0.89902 0.79209 0.10574 0.03578 0.24859 1.17441 0.81399 0.75483 0.59150 0.91063 0.96019 0.73357 0.05860 0.17189 0.21543 1.17419 0.81431 0.72282 0.73750 0.93541 0.91311 0.88550 0.24276 0.20705 0.17544 1.17419 0.81431 0.72249 0.73579 0.88266 0.91359 0.93702 0.16626 0.20945 0.24765 1.17488 0.81370 0.81403 0.35789 0.87633 0.71506 0.69310 0.10914 0.10495 0.08034 0.51269 0.21755 0.51556 0.24386 0.51023 0.22279 0.50253 0.18721 0.50887 0.20734 0.50993 0.21820 0.50695 0.25924 0.51160 0.25289 0.50735 0.26327 0.51140 0.25523 0.50715 0.26123 0.50753 0.26440 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 33 34 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 H H -0.164083 -0.161581 -0.162110 -0.257252 -0.200901 -0.165999 0.010924 0.365155 0.319880 0.343484 0.234471 -0.560775 0.268961 0.323752 -0.384736 -0.388782 -0.425549 -0.293941 -0.385028 -0.808067 -0.803406 0.260582 0.269768 0.240578 0.266976 0.310263 0.283793 0.271871 0.233807 0.235511 0.229381 0.233372 0.231620 0.228063 0.00000 2.58923750e+00 -2.09549841e+00 5.51876821e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.5812 -5.3262 0.1403 8.4676 -126.5583 -142.7713 -121.6179 -7.8511 1.9579 -3.7804 3.7576 -12.4555 8.6979 -7.8511 1.9579 -3.7804 197.8588 -93.9667 5.4401 29.1385 -16.6234 2.0343 27.0732 -3.4136 -2.1224 -2.5619 -8577.2431 -2414.1912 -724.1245 41.3690 -335.2865 413.3489 67.4667 -317.0053 68.5910 -1845.1776 -1513.8141 -479.1515 -39.8699 -60.0931 111.4469 0 -1157.3192944 8.475E-9 2.601E-5 2.7936566,-9.260338,6.4666814,-5.8370788,1.4556872,-2.8106556 C01 [X(C15H12F3N1O3)] 2.5892375 -2.0954984 0.0551877 @ -0.000002792 0.000025204 0.000001408 0.000037161 -0.000016854 -0.000068563 0.000035775 -0.000029616 0.000044445 -0.000054296 0.000067159 0.000116489 0.000001674 -0.000043319 0.000011158 -0.000019910 -0.000046155 0.000023417 0.000038756 -0.000036647 -0.000028979 0.000007629 -0.000013123 0.000003157 -0.000004157 0.000008435 -0.000005240 0.000050521 -0.000012743 -0.000080843 0.000012624 -0.000047396 -0.000021721 -0.000024004 0.000011769 0.000012643 -0.000032195 0.000041704 -0.000001028 0.000007296 -0.000003164 0.000002686 0.000007343 0.000008397 0.000006544 -0.000018192 -0.000010179 0.000003673 0.000021696 0.000065707 0.000014717 0.000021742 0.000004915 0.000000006 -0.000012524 0.000008743 -0.000007700 -0.000004795 0.000000532 -0.000012350 -0.000005204 -0.000004203 -0.000009855 -0.000061243 -0.000002991 0.000019105 -0.000004748 0.000001725 -0.000008460 -0.000001712 0.000006490 -0.000000332 0.000005027 0.000003376 -0.000000644 -0.000013737 -0.000007355 0.000006418 0.000008608 0.000004883 0.000003584 -0.000006563 0.000003460 0.000000014 0.000001514 -0.000003025 -0.000002813 0.000003019 -0.000005378 -0.000004645 0.000001527 -0.000000732 -0.000005352 -0.000000035 0.000000896 -0.000003372 0.000000943 0.000010091 -0.000006305 0.000003252 0.000009394 -0.000001263 299.16060959999976 AuxInfo=1/0/N:21,20,15,19,16,18,12,17,9,8,14,10,13,11,22,1,2,3,7,5,6,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:34FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s4;s4;s8s10;s7s11;;s9;s10s15;s13s14;s11;s14s18;s8;s9;s1s2s3s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000245947 EM64L-G09RevD.01 31-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12F3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 299.16060959999976 0 1 AuxInfo=1/0/N:21,20,15,19,16,18,12,17,9,8,14,10,13,11,22,1,2,3,7,5,6,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:34FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s4;s4;s8s10;s7s11;;s9;s10s15;s13s14;s11;s14s18;s8;s9;s1s2s3s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24335.inp" -scrdir="/scratch/" chk=000245947-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 000245947 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 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 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 1.0078250 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 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 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| 0.000214 0.000059 0.132183 0.029190 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.056118e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1728.3785890308 244 576 244 80 80 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 34 34 34 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 0 0 299.16060959999976 AuxInfo=1/0/N:21,20,15,19,16,18,12,17,9,8,14,10,13,11,22,1,2,3,7,5,6,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:34FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s4;s4;s8s10;s7s11;;s9;s10s15;s13s14;s11;s14s18;s8;s9;s1s2s3s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.271026 0.000000 2.270657 2.260612 0.000000 6.431998 6.392299 6.403496 0.000000 6.396573 5.070390 5.298800 4.098005 0.000000 7.187368 6.501155 6.298823 2.693807 2.282125 0.000000 6.165011 5.277155 5.272758 2.890096 1.295084 1.285922 0.000000 8.265743 8.690205 9.124584 3.761817 7.527142 6.308190 6.487926 0.000000 9.015331 9.629486 9.778954 4.254158 8.273234 6.740974 7.122471 1.431246 0.000000 7.064423 7.323746 7.394297 1.438694 5.500939 4.037335 4.320733 2.445742 2.818594 0.000000 5.072032 5.057366 5.059694 1.384767 3.646538 2.930368 2.552653 4.509675 5.142709 2.446048 0.000000 7.255339 7.481992 7.919963 2.468715 6.123377 5.012828 5.098054 1.415596 2.456025 1.409136 3.173076 0.000000 4.863061 4.326210 4.329601 2.421146 2.368501 2.386367 1.483195 5.821806 6.510597 3.741582 1.429402 4.432675 0.000000 2.425693 2.430901 2.432260 4.228191 4.156386 4.775111 3.766638 6.751301 7.507157 5.128622 2.844332 5.525253 2.437757 0.000000 8.839810 9.476929 9.330417 3.718380 7.785088 6.014277 6.551084 2.455177 1.416699 2.414212 4.697284 2.811899 6.026568 7.191631 0.000000 7.914089 8.394066 8.166804 2.431989 6.451129 4.653851 5.193723 2.858188 2.472807 1.403730 3.456522 2.459096 4.715371 6.069156 1.413179 0.000000 3.723974 2.998391 3.016126 3.715089 2.761291 3.579178 2.460928 6.807647 7.562092 4.907272 2.467773 5.454186 1.407443 1.408420 7.144397 5.883368 0.000000 4.184119 4.716334 4.710816 2.465909 4.786321 4.318268 3.827680 4.442640 5.083247 2.886821 1.419980 3.311718 2.445105 2.444359 4.792750 3.788419 2.823802 0.000000 2.780888 3.547221 3.532365 3.738441 4.990936 5.067067 4.296659 5.677983 6.373571 4.287350 2.455160 4.594349 2.815120 1.415103 6.132239 5.160566 2.443433 1.403500 0.000000 8.829904 9.204220 9.930369 5.007408 8.428122 7.474613 7.520874 1.517366 2.563566 3.835125 5.598884 2.540507 6.825455 7.535648 3.853359 4.375423 7.686246 5.404460 6.467818 0.000000 10.241582 10.978378 11.150614 5.771035 9.778414 8.225927 8.635729 2.562893 1.517617 4.336092 6.638693 3.853217 8.017723 8.899826 2.544386 3.856068 9.036104 6.472812 7.698031 2.981580 0.000000 1.412624 1.421524 1.422201 5.727572 5.072117 6.057344 4.963008 8.095233 8.876632 6.601753 4.344069 6.921627 3.802375 1.499850 8.602008 7.519666 2.505618 3.825273 2.539866 8.767537 10.220208 0.000000 6.862661 6.861914 7.583528 2.693988 5.701990 4.984780 4.843061 2.183275 3.453963 2.172542 3.098958 1.095592 4.160091 5.152060 3.907156 3.442958 5.063197 3.253882 4.359878 2.750829 4.742508 6.484520 0.000000 9.615185 10.360746 10.044887 4.596117 8.596121 6.689227 7.334523 3.446135 2.172181 3.407387 5.571481 3.907693 6.864189 8.019596 1.095815 2.168654 7.978628 5.654096 6.954903 4.732520 2.736463 9.408193 5.002886 0.000000 8.046633 8.525329 8.036184 2.641144 6.315074 4.337272 5.027348 3.951389 3.470346 2.169117 3.599410 3.443988 4.682784 6.140918 2.197205 1.093497 5.855095 4.071351 5.363975 5.468443 4.740669 7.571655 4.334724 2.524388 0.000000 4.121569 2.877279 2.920573 4.572608 2.411119 3.823812 2.617112 7.791301 8.566658 5.855242 3.444952 6.410782 2.153106 2.191880 8.124263 6.824314 1.093947 3.917269 3.447484 8.641324 10.054239 2.737854 5.961040 8.945684 6.728222 0.000000 4.816249 5.624651 5.617748 2.715176 5.753008 5.019591 4.717911 3.700250 4.239916 2.552513 2.172595 2.820473 3.436048 3.435188 4.049069 3.286818 3.916708 1.092926 2.168521 4.677431 5.547714 4.706095 3.001194 4.899584 3.745845 5.010103 0.000000 2.411683 3.806676 3.778140 4.627404 6.057134 6.139928 5.389909 5.994867 6.652372 4.937530 3.443155 5.099520 3.908662 2.177541 6.510495 5.710613 3.433651 2.166146 1.093600 6.660669 7.850903 2.757712 4.900824 7.288515 5.972948 4.355205 2.495290 0.000000 9.894787 10.172659 10.925438 5.667965 9.039689 7.994627 8.152107 2.179326 2.884519 4.483773 6.421426 3.275984 7.608768 8.511848 4.212339 4.885525 8.557305 6.376499 7.492941 1.106717 2.944548 9.776487 3.516236 4.973784 5.956818 9.475751 5.681441 7.736810 0.000000 8.386567 8.578654 9.523068 4.976341 7.981973 7.310133 7.201328 2.178470 3.482917 4.043637 5.405926 2.637206 6.499680 7.123884 4.633464 4.881849 7.264823 5.225330 6.165468 1.102687 4.073868 8.291367 2.382626 5.603799 5.950301 8.165004 4.654547 6.384536 1.785087 0.000000 8.896946 9.501421 10.191869 5.716071 9.215961 8.293602 8.286135 2.181316 2.886678 4.494705 6.167560 3.284959 7.448230 7.865269 4.223370 4.900116 8.195390 5.734067 6.686073 1.106805 2.941775 9.007968 3.535213 4.987210 5.979283 9.193588 4.882827 6.700550 1.774687 1.786057 0.000000 10.807865 11.637803 11.622149 6.240913 10.303381 8.589140 9.107324 3.479871 2.175029 4.836472 7.153480 4.630904 8.531408 9.457733 2.637071 4.049244 9.578112 7.013535 8.251269 4.073263 1.102703 10.787194 5.609388 2.363242 4.743732 10.595715 6.082896 8.400248 4.009346 5.157671 4.005003 0.000000 10.980190 11.558683 11.875473 6.251479 10.120099 8.595018 9.035291 2.890806 2.182215 4.855858 7.208735 4.220289 8.532587 9.556652 3.277905 4.507486 9.603944 7.166472 8.415679 2.950841 1.106960 10.899313 4.992628 3.500492 5.411923 10.584356 6.307976 8.625870 2.503312 4.014922 3.066393 1.784785 0.000000 10.083418 10.964813 11.197935 6.290082 10.271469 8.869020 9.150584 2.886396 2.183907 4.861421 6.977685 4.220922 8.383573 8.978820 3.292616 4.521563 9.276284 6.595282 7.699571 2.943359 1.106952 10.208648 4.998428 3.523219 5.435811 10.325743 5.593740 7.703682 3.062705 4.006979 2.493148 1.785574 1.775152 0.000000 C15H12F3NO3 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 0 0 299.16060959999976 AuxInfo=1/0/N:21,20,15,19,16,18,12,17,9,8,14,10,13,11,22,1,2,3,7,5,6,4/E:(16,17,18)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,20.1,21.1/rA:34FFFOO1O1NC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHH/rB:;;;;;s5s6;;s8;s4;s4;s8s10;s7s11;;s9;s10s15;s13s14;s11;s14s18;s8;s9;s1s2s3s14;s12;s15;s16;s17;s18;s19;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4523987 0.1311201 0.1118447 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= 12246 NPrTT= 64044 LenC2= 10060 LenP2D= 32110. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.73D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 234 235 235 235 235 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1156.80690498039 -1156.98309353399 -0.176188553593 -1157.24689633452 -0.263802800538 -1156.83235374043 0.414542594092 -1157.25453731174 -0.422183571311 -1157.00984782189 0.244689489849 -1157.30015860388 -0.290310781988 -1157.31659409442 -0.016435490534 -1157.31924542517 -0.002651330755 -1157.31930083025 -0.000055405080 -1157.31930676233 -0.000005932083 -1157.31914423099 0.000162531346 -1157.31914403438 0.000000196608 -1157.31914446309 -0.000000428709 -1157.31914438476 0.000000078325 -1157.31914480002 -0.000000415260 -1157.31914481510 -0.000000015079 -1157.31914481546 -0.000000000360 -1157.31914481548 -0.000000000020 -1157.31914481552 -0.000000000038 -1157.31914482 20 1.152095674691e+03 -6.170253175164e+03 2.132459766626e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084242. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.31D-14 1.00D-09 XBig12= 5.84D+02 9.43D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.31D-14 1.00D-09 XBig12= 8.18D+02 1.24D+01. 102 vectors produced by pass 2 Test12= 1.31D-14 1.00D-09 XBig12= 1.63D+00 1.17D-01. 102 vectors produced by pass 3 Test12= 1.31D-14 1.00D-09 XBig12= 1.98D-03 3.73D-03. 81 vectors produced by pass 4 Test12= 1.31D-14 1.00D-09 XBig12= 4.91D-07 6.41D-05. 21 vectors produced by pass 5 Test12= 1.31D-14 1.00D-09 XBig12= 5.07D-11 6.02D-07. 3 vectors produced by pass 6 Test12= 1.31D-14 1.00D-09 XBig12= 1.05D-14 2.20D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 513 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 267.001 -16.182 176.192 -16.333 -5.570 133.402 481.759 -19.571 356.824 -73.724 -17.358 270.993 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2747S 2018-01-31T16:17:53.000+01:00 -24.31746 -24.30892 -24.30866 -18.83907 -18.80701 -18.80448 -14.21903 -10.16371 -10.02699 -9.99582 -9.98829 -9.96762 -9.96330 -9.96147 -9.95193 -9.94072 -9.93629 -9.93047 -9.92918 -9.92755 -9.91214 -9.91042 -1.19665 -1.12329 -1.11622 -1.11493 -1.02474 -0.95978 -0.84263 -0.80806 -0.77169 -0.74722 -0.72830 -0.71613 -0.66779 -0.66651 -0.65226 -0.63131 -0.60071 -0.57663 -0.56665 -0.55282 -0.52816 -0.52275 -0.52140 -0.51099 -0.48440 -0.47814 -0.46735 -0.45829 -0.45077 -0.44127 -0.43437 -0.41859 -0.40816 -0.40559 -0.40068 -0.39708 -0.39583 -0.39042 -0.38248 -0.37314 -0.37267 -0.37012 -0.36312 -0.36065 -0.35992 -0.35198 -0.35107 -0.33623 -0.33006 -0.31857 -0.31697 -0.28313 -0.27187 -0.26019 -0.25235 -0.24279 -0.24068 -0.22830 -0.14232 -0.09147 -0.07485 -0.05806 -0.05645 0.01478 0.02241 0.02963 0.03636 0.05769 0.06669 0.07048 0.08584 0.09211 0.09471 0.10151 0.11125 0.11767 0.12472 0.12719 0.12955 0.13884 0.14308 0.14673 0.15253 0.15529 0.15856 0.16799 0.18055 0.19295 0.19739 0.20512 0.21716 0.21808 0.22463 0.22886 0.23687 0.25390 0.26327 0.26505 0.27075 0.27348 0.28012 0.28730 0.29127 0.29957 0.30630 0.31514 0.31957 0.32592 0.33949 0.34299 0.34872 0.34975 0.35299 0.35538 0.36648 0.36866 0.37242 0.37685 0.38029 0.39316 0.39600 0.40315 0.40866 0.41446 0.41556 0.42434 0.45445 0.46509 0.46855 0.47801 0.48852 0.49433 0.51124 0.52308 0.53480 0.54325 0.55099 0.56220 0.57800 0.58462 0.60414 0.61395 0.62096 0.63287 0.64640 0.65587 0.68113 0.69524 0.70489 0.72583 0.73534 0.74291 0.76377 0.76667 0.76911 0.79748 0.80457 0.82873 0.84727 0.86483 0.87772 0.88957 0.91326 0.92647 0.93709 0.94806 0.95188 0.95568 0.96770 0.97940 0.99224 1.00797 1.02359 1.03412 1.04795 1.06158 1.07094 1.07613 1.08188 1.10326 1.12484 1.13623 1.15149 1.16603 1.17793 1.19965 1.23448 1.25272 1.29727 1.30815 1.34640 1.36693 1.41516 1.44029 1.56029 1.71068 1.75971 1.79494 1.85383 2.18519 22.18581 22.29125 22.38801 22.49759 22.50360 22.55327 22.56266 22.60244 22.62065 22.62570 22.65824 22.66506 22.68477 22.73682 22.77167 31.32857 41.44590 41.53280 41.55059 52.88954 52.92648 53.05448 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 33 34 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 H H -0.164075 -0.161585 -0.162129 -0.257358 -0.200907 -0.165973 0.010884 0.365166 0.320326 0.343710 0.234751 -0.561089 0.268869 0.323637 -0.384852 -0.388829 -0.425490 -0.294051 -0.384891 -0.808099 -0.803389 0.260602 0.269786 0.240609 0.266992 0.310237 0.283769 0.271851 0.233778 0.235516 0.229357 0.233352 0.231543 0.227980 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 -0.164075 -0.161585 -0.162129 -0.257358 -0.200907 -0.165973 0.010884 0.365166 0.320326 0.343710 0.234751 -0.291303 0.268869 0.323637 -0.144243 -0.121836 -0.115253 -0.010282 -0.113040 -0.109449 -0.110514 0.260602 0.00000 2.74590091e+00 -1.86512076e+00 -2.84258416e-01 2.67001201e+02 -1.61819720e+01 1.76192007e+02 -1.63326976e+01 -5.57031796e+00 1.33402292e+02 -21.1022 -16.1288 -10.8465 -3.5626 -0.0007 -0.0006 -0.0005 4.7389 23.7221 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.5470 -11.2195 21.7563 35.7729 42.5022 77.6429 81.8797 117.2317 127.6454 131.2998 137.9619 162.5760 208.4889 217.5350 267.5458 279.3378 289.8889 310.3025 329.5212 362.8179 369.1773 388.6493 417.5051 444.6998 455.0128 473.0788 486.6596 507.0218 541.4919 548.2995 570.1935 595.5879 634.0702 652.3486 674.4409 689.3652 712.4724 727.3846 738.4582 740.8678 783.9147 828.2027 834.8965 855.7320 888.5763 923.8090 932.0184 951.8873 970.5504 991.0449 991.8859 999.6370 1011.7929 1030.1600 1051.3918 1052.2828 1066.4660 1112.4509 1146.8343 1162.8725 1188.1950 1202.5532 1236.4181 1249.7976 1256.5015 1275.3605 1297.0548 1364.2294 1370.2349 1382.6545 1393.4946 1400.1213 1407.1505 1424.4779 1458.2657 1468.3266 1470.7580 1475.8251 1485.8259 1493.4707 1572.6194 1592.5153 1611.9695 1625.3350 2971.8241 2974.8313 3044.1078 3049.4015 3087.7998 3090.4777 3137.0711 3143.1606 3165.5715 3174.9412 3175.0316 3183.3446 3.5228 16.8563 5.2901 8.4943 7.5428 7.8862 1.0878 3.2426 2.4776 2.3064 3.1485 6.7492 3.5595 9.2383 8.5483 5.2214 2.8928 5.0358 9.2351 5.7427 8.4577 9.5746 4.1126 2.8585 3.6013 6.6536 6.1072 8.7774 5.1173 4.3511 6.5268 7.2179 5.2406 8.2637 7.3888 6.6602 3.5560 5.8206 4.6658 4.3047 6.9651 1.3736 1.4370 7.4950 1.3998 1.5183 3.6567 1.3416 1.5406 5.0410 1.6632 1.4875 7.5817 1.4538 7.2065 1.6603 2.9538 1.7216 1.6167 1.3527 2.7323 8.7944 2.9954 1.7968 4.7098 1.3127 2.6484 6.1417 6.4617 7.7509 1.2322 2.7634 1.3098 5.5576 1.0467 1.1510 1.0591 1.4087 2.1197 2.5667 8.1700 7.1994 6.4875 6.8476 1.0378 1.0382 1.0969 1.0968 1.0985 1.0980 1.0897 1.0922 1.0884 1.0929 1.0959 1.0969 0.0008 0.0013 0.0015 0.0064 0.0080 0.0280 0.0043 0.0263 0.0238 0.0234 0.0353 0.1051 0.0912 0.2576 0.3605 0.2400 0.1432 0.2857 0.5908 0.4454 0.6792 0.8521 0.4224 0.3331 0.4393 0.8774 0.8522 1.3294 0.8840 0.7707 1.2502 1.5085 1.2414 2.0720 1.9802 1.8648 1.0635 1.8144 1.4991 1.3921 2.5218 0.5551 0.5902 3.2337 0.6512 0.7634 1.8715 0.7162 0.8550 2.9171 0.9641 0.8758 4.5730 0.9090 4.6936 1.0832 1.9794 1.2553 1.2528 1.0778 2.2727 7.4932 2.6980 1.6536 4.3810 1.2580 2.6252 6.7346 7.1480 8.7303 1.4098 3.1917 1.5281 6.6443 1.3114 1.4621 1.3498 1.8077 2.7571 3.3730 11.9048 10.7576 9.9321 10.6579 5.4004 5.4135 5.9886 6.0091 6.1711 6.1788 6.3186 6.3577 6.4260 6.4909 6.5088 6.5491 0.0745 0.0062 0.4446 0.4390 0.1283 1.8627 0.0445 1.4393 2.1938 1.0211 0.5084 0.7983 1.2166 0.3828 1.0324 3.9121 1.0567 3.4070 0.6615 3.5958 0.8406 1.9461 1.1160 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