Gaussian 09 GINC-KIMIK2064 CBGUSER 000285363 EM64L-G09RevD.01 29-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 297.1679095999998 0 1 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,9,11,10,8,21,22,1,2,3,6,7,5,4/E:(2,3)(6,7)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:35FFFOO1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s6s8;s9;s8;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5s7;s1s2s3s21;s9;s9;s12;s13;s6;s14;s15;s16;s17;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23908.inp" -scrdir="/scratch/" chk=000285363.chk nprocshared=4 mem=3GB #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 000285363 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 19 19 19 16 16 14 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 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1.0078250 1 1 1 0 0 2 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 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 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 R36 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 22 8 9 21 7 10 27 21 35 10 12 11 23 24 13 14 15 16 25 17 26 18 28 19 29 17 30 31 20 32 20 33 34 22 1.3407 1.3338 1.3398 1.3719 1.4669 1.2098 1.4171 1.4558 1.0485 1.3865 1.0246 1.4232 1.3983 1.5028 1.1038 1.1058 1.3996 1.4023 1.4021 1.3988 1.0855 1.3992 1.0902 1.3975 1.088 1.3973 1.0962 1.397 1.0907 1.0884 1.3991 1.0886 1.3986 1.0895 1.0886 1.5633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 7 7 10 6 6 21 4 4 10 4 4 4 11 11 23 6 6 8 9 9 14 8 8 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 5 5 7 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 9 10 27 27 21 35 35 10 12 12 11 23 24 23 24 24 8 13 13 14 15 15 16 25 25 17 26 26 18 28 28 19 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 34 34 7 22 22 2 3 21 3 21 21 118.2377 113.1926 109.3763 109.7674 123.8195 112.4306 123.4915 113.0747 125.6699 121.2209 103.806 107.1587 109.2595 113.7442 111.7355 110.7305 120.6415 120.4495 118.6888 120.0157 119.8185 120.1616 118.7636 121.222 120.0138 120.1796 119.8507 119.9697 119.7132 120.4833 119.8035 119.7972 119.8882 120.3118 120.7739 119.3643 119.8615 120.3681 119.615 120.0168 120.1919 119.8466 119.9611 120.1385 119.7049 120.1565 119.9941 119.9818 120.0241 125.3116 120.0085 114.6239 105.0017 104.6383 114.3459 105.0753 112.1439 114.6714 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D75 D76 D77 9 9 8 8 8 10 10 27 27 7 7 27 27 6 6 35 35 4 4 12 12 4 4 10 10 4 4 23 23 24 24 6 6 8 8 9 9 15 15 9 9 14 14 8 8 25 25 10 10 26 26 11 11 28 28 11 11 29 29 12 12 30 30 14 14 32 32 15 15 33 33 5 5 5 7 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 21 8 8 9 9 9 7 7 7 7 10 10 10 10 21 21 21 21 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 22 10 12 11 23 24 21 35 21 35 8 13 8 13 5 22 5 22 6 13 6 13 16 25 16 25 14 15 14 15 14 15 17 26 17 26 18 28 18 28 19 29 19 29 17 30 17 30 16 31 16 31 20 32 20 32 20 33 20 33 13 31 13 31 19 34 19 34 18 34 18 34 1 2 3 1 2 3 164.691 -17.4342 -163.4565 75.8916 -44.1286 78.679 -95.6522 -44.0529 141.6159 -123.2871 62.1743 -0.7724 -175.3111 4.069 -178.6689 177.7835 -4.9543 2.7757 177.409 -175.2054 -0.5721 -177.7424 1.9868 -0.0288 179.7003 -129.8872 50.8617 -13.7842 166.9647 112.4917 -66.7594 175.4674 -4.4544 0.8234 -179.0983 -178.5695 1.4907 0.6791 -179.2608 178.9326 -1.6796 -0.3174 179.0704 0.3847 -179.7905 -179.3478 0.477 -0.4856 179.6702 179.4361 -0.4081 -0.5285 179.6981 179.4117 -0.3617 -0.1969 179.9145 -179.582 0.5294 -0.1332 179.7104 -179.9571 -0.1136 0.0171 -179.8773 179.7902 -0.1041 0.3476 -179.7581 -179.7643 0.1301 -121.769 -2.3708 117.3609 60.8109 -179.7909 -60.0592 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 181 210 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10746 LenP2D= 34085. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 5.79D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 181 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00103 0.00218 0.00527 0.00877 0.01038 0.01411 0.01551 0.01660 0.01734 0.01990 0.02033 0.02064 0.02088 0.02096 0.02103 0.02105 0.02108 0.02110 0.02113 0.02115 0.02117 0.02123 0.02138 0.02170 0.02257 0.02532 0.03289 0.04360 0.06875 0.07201 0.10604 0.10853 0.11427 0.13857 0.13925 0.15751 0.15930 0.15979 0.15994 0.15999 0.16000 0.16004 0.16010 0.16031 0.16068 0.20027 0.21796 0.21953 0.21998 0.22121 0.22482 0.23243 0.23492 0.23619 0.24002 0.24385 0.24828 0.25031 0.25333 0.25989 0.27104 0.27243 0.30986 0.31379 0.33071 0.33262 0.34056 0.34404 0.34751 0.34801 0.34877 0.34974 0.34984 0.35023 0.35219 0.35308 0.35481 0.37456 0.40032 0.41338 0.41622 0.41695 0.41814 0.42932 0.43442 0.44316 0.45416 0.45571 0.45792 0.45843 0.45977 0.46162 0.48315 0.48774 0.50228 0.51364 0.56517 0.59596 0.98802 RFO step: Lambda=-1.04175952D-07. 1 2 3 0.00184805 0.00000175 0.00000000 0.00000097 0.00000009 0.00000009 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 R36 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 D75 D76 D77 2.70114 2.64936 2.65351 2.66163 2.80576 2.37462 2.65721 2.69797 1.94576 2.60729 1.93277 2.69557 2.66077 2.86029 2.09175 2.09628 2.66539 2.67472 2.68296 2.67703 2.06860 2.67450 2.06952 2.67244 2.07334 2.66734 2.07267 2.66749 2.06880 2.06905 2.67048 2.07050 2.67564 2.07027 2.07081 2.93675 2.06110 2.06696 1.98059 1.97355 2.10806 2.05253 2.11784 1.98378 2.19362 2.10573 1.88565 1.90664 1.88316 1.94339 1.94178 1.90195 2.03329 2.16433 2.08517 2.10281 2.09540 2.08471 2.08530 2.10209 2.09579 2.09261 2.09247 2.09800 2.10201 2.09029 2.09088 2.09570 2.09508 2.09234 2.09639 2.08744 2.09936 2.10112 2.08555 2.09652 2.09379 2.09311 2.09625 2.09941 2.08796 2.09581 2.09069 2.09600 2.09649 2.19936 2.10641 1.97701 1.86426 1.86289 1.96203 1.88066 1.94176 1.94741 2.69061 -0.44073 -2.67581 1.49067 -0.57466 1.56804 -1.67684 -0.80809 2.23021 -2.54787 0.62408 -0.16883 3.00312 -0.01034 3.10043 -3.04475 0.06602 0.04635 -3.12415 -3.10491 0.00777 3.12421 -0.01920 -0.00647 3.13331 -2.21553 0.95083 -0.12178 3.04458 2.00362 -1.11320 3.10963 -0.04772 -0.00075 3.12509 -3.10851 0.03709 0.00846 -3.12912 3.11681 -0.03757 -0.00027 3.12853 -0.00182 3.14120 3.14158 0.00142 -0.00751 3.13586 -3.13329 0.01008 -0.00888 3.14014 3.12870 -0.00546 -0.00751 3.13852 -3.13633 0.00969 0.00883 -3.13454 -3.13420 0.00561 0.00106 -3.13756 3.13521 -0.00341 0.00712 -3.13745 -3.13893 -0.00031 3.12248 -1.07070 1.03027 0.00987 2.09989 -2.08233 0.00002 -0.00002 -0.00012 -0.00003 0.00000 0.00011 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00005 0.00000 0.00003 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00003 -0.00003 0.00000 0.00004 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00004 0.00005 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00005 -0.00001 0.00006 0.00001 -0.00003 0.00001 -0.00002 -0.00001 0.00004 0.00001 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00008 0.00001 -0.00006 -0.00020 -0.00003 -0.00006 -0.00004 -0.00004 0.00004 -0.00001 0.00002 0.00000 0.00006 0.00000 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 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 0.00018 0.00020 -0.00003 0.00012 -0.00003 0.00011 0.00002 -0.00005 0.00005 0.00000 0.00001 -0.00001 0.00013 -0.00003 -0.00005 -0.00004 -0.00003 0.00002 0.00001 -0.00008 0.00007 0.00001 -0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 0.00000 0.00002 -0.00002 -0.00002 0.00005 -0.00003 0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00004 -0.00015 0.00009 -0.00004 0.00002 0.00012 0.00000 -0.00004 -0.00006 0.00075 0.00073 0.00035 0.00039 0.00037 0.00026 0.00141 -0.00014 0.00101 -0.00017 -0.00028 0.00017 0.00006 0.00007 -0.00051 -0.00113 -0.00172 -0.00003 0.00007 -0.00001 0.00009 -0.00003 -0.00014 -0.00006 -0.00016 -0.00179 -0.00169 -0.00182 -0.00171 -0.00193 -0.00182 0.00006 0.00005 -0.00004 -0.00006 0.00014 0.00016 0.00003 0.00006 -0.00012 -0.00008 -0.00002 0.00003 -0.00002 -0.00002 0.00008 0.00009 -0.00003 -0.00003 -0.00002 -0.00002 -0.00004 0.00000 -0.00006 -0.00002 0.00000 -0.00001 -0.00004 -0.00005 0.00007 0.00007 0.00006 0.00006 0.00003 0.00004 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 0.00057 0.00057 0.00051 0.00112 0.00112 0.00105 -0.00001 0.00004 -0.00014 -0.00005 -0.00016 0.00009 -0.00011 -0.00007 0.00000 -0.00007 0.00000 0.00007 -0.00003 0.00009 0.00002 0.00001 -0.00003 0.00003 -0.00006 0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00015 0.00023 0.00019 0.00010 -0.00011 0.00005 -0.00004 0.00000 -0.00002 0.00002 0.00016 0.00005 0.00010 -0.00012 -0.00009 -0.00009 -0.00005 0.00010 -0.00005 -0.00014 0.00015 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00006 -0.00008 0.00002 0.00002 -0.00003 0.00000 0.00006 -0.00005 -0.00003 0.00003 0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00001 -0.00003 0.00002 0.00001 -0.00018 0.00000 0.00019 0.00000 -0.00005 0.00007 -0.00009 -0.00004 0.00011 0.00090 0.00092 -0.00062 -0.00060 -0.00058 0.00140 0.00045 0.00073 -0.00022 -0.00069 -0.00040 0.00002 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0.00020 0.00006 2.70114 2.64949 2.65339 2.66152 2.80540 2.37467 2.65704 2.69787 1.94573 2.60727 1.93276 2.69567 2.66073 2.86045 2.09178 2.09631 2.66537 2.67473 2.68291 2.67706 2.06861 2.67454 2.06953 2.67244 2.07334 2.66738 2.07265 2.66745 2.06880 2.06906 2.67048 2.07051 2.67562 2.07028 2.07080 2.93672 2.06144 2.06739 1.98075 1.97376 2.10792 2.05270 2.11783 1.98373 2.19365 2.10576 1.88583 1.90668 1.88339 1.94324 1.94164 1.90182 2.03322 2.16445 2.08512 2.10258 2.09563 2.08471 2.08531 2.10211 2.09577 2.09262 2.09256 2.09790 2.10203 2.09032 2.09083 2.09567 2.09519 2.09226 2.09637 2.08744 2.09937 2.10114 2.08553 2.09651 2.09380 2.09309 2.09627 2.09946 2.08789 2.09582 2.09064 2.09604 2.09650 2.19923 2.10626 1.97728 1.86421 1.86286 1.96222 1.88057 1.94168 1.94746 2.69226 -0.43908 -2.67607 1.49046 -0.57486 1.56970 -1.67497 -0.80751 2.23100 -2.54874 0.62341 -0.16865 3.00350 -0.01077 3.09987 -3.04540 0.06525 0.04676 -3.12393 -3.10451 0.00799 3.12403 -0.01933 -0.00665 3.13318 -2.21908 0.94776 -0.12526 3.04157 1.99978 -1.11658 3.10930 -0.04790 -0.00088 3.12510 -3.10815 0.03760 0.00836 -3.12907 3.11646 -0.03769 -0.00015 3.12888 -0.00178 3.14126 3.14157 0.00143 -0.00751 3.13589 -3.13344 0.00996 -0.00885 3.14023 3.12858 -0.00553 -0.00758 3.13851 -3.13663 0.00945 0.00888 -3.13453 -3.13417 0.00561 0.00109 -3.13753 3.13518 -0.00344 0.00711 -3.13745 -3.13900 -0.00037 3.12254 -1.07062 1.03021 0.01006 2.10008 -2.08228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000019 0.007962 0.001848 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.105971e-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 R36 1 2 3 4 4 5 6 6 6 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 22 22 22 8 9 21 7 10 27 21 35 10 12 11 23 24 13 14 15 16 25 17 26 18 28 19 29 17 30 31 20 32 20 33 34 22 1.4294 1.402 1.4042 1.4085 1.4847 1.2566 1.4061 1.4277 1.0297 1.3797 1.0228 1.4264 1.408 1.5136 1.1069 1.1093 1.4105 1.4154 1.4198 1.4166 1.0947 1.4153 1.0951 1.4142 1.0972 1.4115 1.0968 1.4116 1.0948 1.0949 1.4132 1.0957 1.4159 1.0955 1.0958 1.5541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 8 7 7 10 6 6 21 4 4 10 4 4 4 11 11 23 6 6 8 9 9 14 8 8 16 10 10 17 11 11 18 11 11 19 12 12 17 13 13 16 14 14 20 15 15 20 18 18 19 5 5 7 1 1 1 2 2 3 4 6 6 6 7 7 7 8 8 8 9 9 9 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 21 21 21 22 22 22 22 22 22 9 10 27 27 21 35 35 10 12 12 11 23 24 23 24 24 8 13 13 14 15 15 16 25 25 17 26 26 18 28 28 19 29 29 17 30 30 16 31 31 20 32 32 20 33 33 19 34 34 7 22 22 2 3 21 3 21 21 118.0926 118.4281 113.4792 113.0758 120.7827 117.6012 121.3434 113.6623 125.6854 120.6497 108.04 109.2427 107.897 111.3482 111.2557 108.9738 116.499 124.0072 119.4713 120.482 120.0578 119.4452 119.479 120.4411 120.0798 119.8976 119.8896 120.2067 120.4364 119.7645 119.7986 120.0746 120.0393 119.882 120.1143 119.6012 120.2844 120.3852 119.493 120.1217 119.9656 119.9265 120.1065 120.2872 119.6312 120.0811 119.7878 120.0922 120.1198 126.0141 120.6883 113.2741 106.8143 106.7355 112.4159 107.754 111.2544 111.5785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 D75 D76 9 9 8 8 8 10 10 27 27 7 7 27 27 6 6 35 35 4 4 12 12 4 4 10 10 4 4 23 23 24 24 6 6 8 8 9 9 15 15 9 9 14 14 8 8 25 25 10 10 26 26 11 11 28 28 11 11 29 29 12 12 30 30 14 14 32 32 15 15 33 33 5 5 5 7 7 4 4 4 4 4 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 21 8 8 9 9 9 7 7 7 7 10 10 10 10 21 21 21 21 10 10 10 10 12 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 22 22 22 22 22 10 12 11 23 24 21 35 21 35 8 13 8 13 5 22 5 22 6 13 6 13 16 25 16 25 14 15 14 15 14 15 17 26 17 26 18 28 18 28 19 29 19 29 17 30 17 30 16 31 16 31 20 32 20 32 20 33 20 33 13 31 13 31 19 34 19 34 18 34 18 34 1 2 3 1 2 154.1606 -25.2522 -153.3124 85.4089 -32.9253 89.8423 -96.0757 -46.3004 127.7816 -145.9824 35.7573 -9.6734 172.0663 -0.5927 177.6413 -174.4512 3.7828 2.6559 -179.0006 -177.8984 0.4451 179.0042 -1.0999 -0.3707 179.5252 -126.9405 54.4785 -6.9774 174.4415 114.7992 -63.7818 178.1688 -2.734 -0.0428 179.0544 -178.1047 2.1252 0.485 -179.2851 178.5801 -2.1526 -0.0156 179.2517 -0.1044 179.9777 179.9993 0.0814 -0.43 179.6716 -179.5243 0.5773 -0.5088 179.917 179.2612 -0.313 -0.4303 179.8238 -179.6987 0.5553 0.5061 -179.5961 -179.5766 0.3212 0.0608 -179.7688 179.6343 -0.1953 0.4078 -179.7627 -179.8474 -0.0179 178.9047 -61.3464 59.03 0.5658 120.3147 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 297.1679095999998 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,9,11,10,8,21,22,1,2,3,6,7,5,4/E:(2,3)(6,7)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:35FFFOO1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s6s8;s9;s8;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5s7;s1s2s3s21;s9;s9;s12;s13;s6;s14;s15;s16;s17;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.121852 0.000000 2.121392 2.122171 0.000000 6.162406 6.103502 6.324529 0.000000 3.367619 2.678088 3.345406 3.461366 0.000000 4.315155 4.873722 4.329547 2.703520 2.881838 0.000000 2.972349 3.635757 2.971587 3.747611 2.307656 1.417085 0.000000 5.758488 6.124188 6.317587 1.371873 3.719311 2.501336 3.528460 0.000000 7.216416 6.872017 7.406229 1.466940 4.246139 4.144291 5.066979 2.436854 0.000000 4.738728 5.459239 5.312068 2.331914 3.380512 1.455814 2.398427 1.423159 3.678641 0.000000 7.491847 6.768146 7.309051 2.337231 4.211868 4.617506 5.377045 3.618878 1.502849 4.592772 0.000000 6.608667 7.092128 7.464189 2.464634 4.835896 3.786229 4.725085 1.398295 2.908814 2.458374 4.351851 0.000000 4.747061 5.935607 5.720751 3.623229 4.330484 2.478617 3.016795 2.428319 4.851260 1.399620 5.908586 2.820050 0.000000 8.843068 8.035832 8.515924 3.499625 5.534537 5.793740 6.636849 4.782174 2.516662 5.811362 1.402333 5.382474 7.122622 0.000000 6.623687 5.633607 6.250958 2.797258 3.257957 4.364016 4.784197 4.006284 2.513979 4.641144 1.402119 4.970245 5.980857 2.430701 0.000000 6.584283 7.436924 7.729978 3.704219 5.518410 4.262408 5.039732 2.407102 4.299455 2.809076 5.721074 1.398772 2.426046 6.778938 6.230170 0.000000 5.737015 6.920105 6.957520 4.152107 5.309899 3.759606 4.344666 2.786531 5.096937 2.426034 6.377947 2.430589 1.399194 7.534641 6.658711 1.396992 0.000000 9.377696 8.317059 8.788282 4.623203 6.027692 6.598746 7.290116 5.963942 3.798541 6.847095 2.421235 6.687544 8.209310 1.397522 2.799545 8.075423 8.745715 0.000000 7.328627 6.036739 6.622895 4.117295 4.046715 5.387789 5.658572 5.362583 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3.443542 2.174306 8.739330 7.692003 2.177738 1.094896 9.952348 9.042595 10.088794 5.754065 6.596170 6.547950 5.887593 4.347735 2.505337 5.481596 8.865267 6.931942 2.513121 0.000000 10.619780 10.454843 9.575150 5.666778 7.521702 7.608745 8.495766 7.022253 4.720168 7.942291 3.446636 7.682262 9.303440 2.178638 3.925474 9.088215 9.810349 1.095662 3.441823 2.179636 8.382953 9.685466 4.738879 5.355870 7.262392 10.074006 6.618524 2.506055 5.022248 9.718242 10.897475 0.000000 7.280121 6.702122 5.731554 4.973950 4.117064 5.638511 5.851132 6.042720 4.712873 6.322643 3.443331 7.077532 7.553701 3.918450 2.172925 8.197654 8.402133 3.441108 1.095540 2.181721 5.142383 6.093363 5.593385 4.975764 7.194925 7.999707 4.761903 5.015557 2.499612 9.057946 9.384909 4.348838 0.000000 9.522003 9.167131 8.048507 6.089172 6.464783 7.364127 7.866365 7.398159 5.446164 7.981266 3.932901 8.308339 9.328091 3.441869 3.444470 9.613148 10.064178 2.179615 2.182371 1.095823 7.407563 8.449396 5.942773 5.922867 8.152033 9.910748 6.365160 4.346560 4.348258 10.383979 11.118775 2.512190 2.514895 0.000000 2.197817 3.618280 3.574383 4.710613 3.254109 2.087089 1.022780 4.356475 6.089958 3.031623 6.460563 5.491399 3.270400 7.668650 5.948162 5.618413 4.676367 8.342972 6.787874 7.953074 2.101850 2.586903 6.830190 6.350034 6.479135 2.738698 2.829744 8.245770 5.135193 6.671974 5.220859 9.334461 6.734764 8.710015 0.000000 0.3065242 0.1802934 0.1209375 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= 235 235 236 236 236 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 12561 NPrTT= 65481 LenC2= 10609 LenP2D= 33494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1137.09041338944 -1136.93816818225 0.152245207189 -1137.34638131098 -0.408213128729 -1137.34007524339 0.006306067589 -1137.44502466673 -0.104949423339 -1137.47635505818 -0.031330391455 -1137.47724653334 -0.000891475157 -1137.47755441462 -0.000307881279 -1137.47756831397 -0.000013899349 -1137.47754586405 0.000022449919 -1137.47754987293 -0.000004008883 -1137.47754757887 0.000002294060 -1137.47755049390 -0.000002915029 -1137.47755063162 -0.000000137725 -1137.47755063519 -0.000000003562 -1137.47755063526 -0.000000000069 -1137.47755063529 -0.000000000036 -1137.47755063534 -0.000000000046 -1137.47755064 18 1.133536744041e+03 -6.226935885934e+03 2.176206845896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.88839137e-01 -1.04223897e+00 3.15925658e-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 35 9 9 9 8 8 7 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 1 0.047803307 -0.054745092 -0.014247802 -0.026052986 0.034003078 -0.051258765 0.011710020 0.035714931 0.063751861 -0.003982999 0.007831929 0.002744525 -0.058042884 0.008373417 -0.033659253 -0.024576278 0.002238119 -0.012605690 0.019115577 0.003272072 0.004029987 0.011286163 0.003226034 0.009196760 0.001822179 0.003638582 0.006200129 0.001617439 -0.003160268 0.006716667 -0.007671062 -0.011314130 -0.003089023 -0.002847422 -0.000088414 -0.002164398 0.005095628 0.004473246 0.002945885 -0.001777294 -0.003718925 -0.000321965 0.012818613 -0.000501277 -0.005103325 -0.001232880 -0.011010923 -0.006557608 0.008889602 -0.006420446 -0.002429061 -0.010723311 0.002229126 0.002770975 0.006531763 0.006891375 -0.001138747 -0.005691537 0.009227735 0.001524285 0.049013144 -0.011258793 0.034342480 -0.028832735 -0.016405559 0.004834561 -0.005882274 0.000208735 -0.003527688 0.000536085 -0.002175612 -0.001634986 -0.005167165 -0.000686090 -0.002050503 0.002943776 0.000731347 0.002210103 0.009182292 -0.005655014 0.001281686 -0.002748031 -0.005238464 0.000682555 -0.001635098 0.000462274 0.000214035 -0.000428175 -0.002897260 -0.001332155 0.003256221 -0.002877046 -0.000385963 -0.004745501 0.000663310 0.001440075 0.002300899 0.003398021 -0.000665561 -0.002248035 0.004502675 0.000693027 0.000362960 0.007067307 -0.003407106 0.063751861 0.016308685 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1137.50754612248 -1137.50756559171 -0.000019469234 -1137.50756548764 0.000000104073 -1137.50756573604 -0.000000248407 -1137.50756575178 -0.000000015739 -1137.50756575793 -0.000000006144 -1137.50756575841 -0.000000000478 -1137.50756575850 -0.000000000093 -1137.50756575848 0.000000000020 -1137.50756576 9 1.132237402607e+03 -6.149012417962e+03 2.138016916770e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203120 IEndB= 203120 NGot= 402653184 MDV= 402527467 LenX= 402527467 LenY= 402466510 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V -24.331559 -24.327377 -24.326826 -18.801511 -18.787743 -14.100440 -14.061793 -10.176439 -10.056316 -9.971030 -9.967278 -9.957892 -9.922083 -9.915158 -9.914759 -9.913063 -9.911662 -9.910895 -9.910415 -9.910086 -9.908910 -9.906523 -1.214729 -1.138032 -1.137383 -1.008673 -0.976936 -0.945805 -0.817872 -0.783268 -0.770694 -0.715721 -0.700939 -0.680662 -0.677998 -0.665519 -0.628948 -0.605671 -0.572884 -0.562271 -0.554898 -0.549526 -0.540639 -0.537121 -0.528895 -0.505074 -0.500748 -0.472747 -0.463969 -0.434922 -0.424420 -0.419798 -0.416910 -0.413984 -0.410913 -0.408316 -0.404538 -0.395594 -0.388829 -0.388293 -0.377542 -0.375815 -0.374719 -0.372299 -0.366957 -0.355117 -0.344361 -0.327569 -0.323712 -0.312255 -0.304760 -0.300802 -0.289411 -0.278947 -0.261535 -0.258305 -0.230699 -0.228455 -0.217805 -0.187831 -0.091723 -0.051203 -0.042772 -0.039699 -0.032583 -0.003211 0.022575 0.036931 0.048760 0.068993 0.072545 0.085467 0.088279 0.091610 0.101704 0.109510 0.111173 0.126090 0.130048 0.134113 0.140186 0.141822 0.149562 0.150039 0.159452 0.170987 0.176916 0.187073 0.197717 0.209379 0.213624 0.228308 0.232404 0.240919 0.245239 0.250683 0.254233 0.264348 0.268457 0.274586 0.277019 0.290015 0.292024 0.300385 0.301082 0.310623 0.326249 0.334672 0.337454 0.339858 0.347441 0.355442 0.356972 0.359813 0.364937 0.370437 0.373408 0.376090 0.381316 0.389717 0.393616 0.400575 0.403925 0.409192 0.415465 0.423336 0.425585 0.431736 0.437560 0.442852 0.448575 0.468187 0.470952 0.479385 0.488837 0.493653 0.497170 0.510672 0.543443 0.551466 0.578344 0.597088 0.602096 0.607257 0.613498 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 1.13103 0.86124 1.03067 0.91170 1.25875 1.38367 1.26452 0.41557 0.49309 0.42756 1.13105 0.86122 1.03409 0.91091 1.35158 1.40934 1.14474 0.45736 0.49147 0.34455 1.13105 0.86122 1.03390 0.91086 1.41024 1.09675 1.39837 0.49094 0.31554 0.49027 1.13231 0.85940 0.93852 0.91700 1.01607 1.20068 1.21596 0.21566 0.41467 0.41455 1.13255 0.85911 0.97956 0.86182 1.10512 1.17675 1.08433 0.28378 0.39895 0.32024 1.15922 0.83107 0.82604 0.79043 0.90666 0.94436 1.21511 0.10008 0.14427 0.44007 1.15917 0.83119 0.82838 0.70755 0.98016 1.04741 1.06326 0.19981 0.28360 0.26431 1.17438 0.81394 0.76955 0.31084 0.82742 0.86734 0.85768 -0.06553 0.05167 0.16127 1.17440 0.81405 0.74297 0.69710 0.76207 0.93721 0.89458 0.09430 0.14599 0.17160 1.17436 0.81398 0.76389 0.35194 0.93906 0.82714 0.81781 -0.08746 -0.00646 0.12839 1.17438 0.81398 0.75586 0.39111 0.90682 0.88958 0.79375 -0.18402 -0.18613 0.16436 1.17432 0.81414 0.74826 0.52420 0.94081 0.87209 0.82353 0.13399 0.06184 0.23059 1.17433 0.81413 0.74904 0.51919 0.92190 0.88117 0.82695 0.13832 0.08325 0.22504 1.17440 0.81406 0.75282 0.55208 0.90311 0.92909 0.77698 0.12603 0.17221 0.24474 1.17439 0.81396 0.75285 0.58103 0.93372 0.90932 0.76575 0.21007 0.01510 0.22833 1.17439 0.81417 0.75142 0.53471 0.90264 0.90001 0.80679 -0.02324 0.16141 0.22591 1.17440 0.81418 0.75348 0.52594 0.92755 0.88316 0.79812 0.07004 0.07909 0.19949 1.17442 0.81415 0.75587 0.51935 0.91992 0.90892 0.77438 0.15727 -0.03316 0.23093 1.17442 0.81414 0.75681 0.52093 0.90284 0.93182 0.76800 0.03706 0.09934 0.22468 1.17443 0.81417 0.75660 0.53130 0.89882 0.93288 0.76749 0.02531 0.12187 0.21423 1.17447 0.81428 0.79836 0.20661 0.86365 0.83343 0.81773 0.09296 0.12457 0.10375 1.17493 0.81377 0.82804 0.31495 0.82814 0.75728 0.68757 0.09490 0.08873 0.07815 0.51550 0.26554 0.51071 0.26191 0.51538 0.23834 0.51457 0.25285 0.48116 0.16747 0.51630 0.25172 0.51049 0.21116 0.51548 0.25653 0.51553 0.25718 0.51593 0.25587 0.51525 0.24843 0.51569 0.25375 0.48393 0.15950 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 35 F F F O O N 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 H -0.177805 -0.136313 -0.139136 -0.324830 -0.202209 -0.357299 -0.364842 0.231441 -0.434256 0.277366 0.480307 -0.323780 -0.333317 -0.445517 -0.384532 -0.248202 -0.225435 -0.222046 -0.230053 -0.237099 0.170196 0.333542 0.218961 0.227378 0.246273 0.232582 0.351368 0.231978 0.278350 0.227984 0.227289 0.228204 0.236319 0.230567 0.356568 0.00000 -6.71579163e-01 -9.03829789e-01 4.36454543e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.7070 -2.2973 1.1094 3.0695 -113.5738 -121.4292 -131.4257 -5.6129 4.4387 7.0041 8.5691 0.7137 -9.2828 -5.6129 4.4387 7.0041 -44.8471 -10.2274 9.0456 -30.5210 -29.0091 32.5263 20.5228 3.1974 -20.9658 1.7143 -6056.8134 -3688.1346 -441.9954 -76.1813 -89.4274 -30.5585 73.5760 23.2117 -30.5976 -1598.1549 -1182.7635 -745.2896 19.6331 -6.3890 63.6059 0 -1137.5075658 5.883E-9 3.383E-5 6.370901,0.5306208,-6.9015217,-4.1730516,3.3000375,5.2073919 C01 [X(C15H13F3N2O2)] -0.6715792 -0.9038298 0.4364545 @ 0.000012032 0.000007314 0.000023954 -0.000017015 0.000010211 0.000019447 0.000043166 -0.000116788 -0.000016165 0.000010569 -0.000055908 -0.000048264 -0.000088018 0.000001015 -0.000074075 0.000024297 0.000034483 -0.000008913 -0.000037096 -0.000019637 -0.000029769 -0.000043369 0.000024526 0.000017880 0.000014053 -0.000014776 0.000017838 0.000049444 0.000005303 0.000009984 0.000041065 0.000054558 -0.000010242 -0.000005278 0.000006320 0.000014374 -0.000020157 0.000030819 0.000004585 -0.000022364 -0.000013844 -0.000019548 0.000002772 -0.000049402 0.000024005 0.000013008 -0.000017548 -0.000010717 -0.000011374 -0.000016307 -0.000008196 -0.000002192 -0.000010210 0.000002884 -0.000022993 0.000022359 0.000009957 0.000007793 0.000016993 -0.000002278 0.000144536 -0.000017332 0.000133311 -0.000063644 0.000119125 -0.000026301 -0.000005682 0.000006893 0.000006152 -0.000013795 -0.000003095 -0.000001154 -0.000005865 0.000008788 -0.000005295 0.000009245 -0.000013967 -0.000004673 -0.000023677 -0.000004388 0.000000314 -0.000002333 0.000000783 0.000006049 -0.000008356 0.000017043 -0.000009290 0.000001869 0.000000282 -0.000006234 0.000003725 -0.000001987 -0.000003944 -0.000002516 -0.000001229 0.000003828 0.000007206 -0.000000870 0.000000871 0.000000661 0.000002608 0.000001688 0.000010282 -0.000012135 -0.000012066 297.1679095999998 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,9,11,10,8,21,22,1,2,3,6,7,5,4/E:(2,3)(6,7)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:35FFFOO1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s6s8;s9;s8;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5s7;s1s2s3s21;s9;s9;s12;s13;s6;s14;s15;s16;s17;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000285363 EM64L-G09RevD.01 29-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C15H13F3N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 297.1679095999998 0 1 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,9,11,10,8,21,22,1,2,3,6,7,5,4/E:(2,3)(6,7)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:35FFFOO1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s6s8;s9;s8;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5s7;s1s2s3s21;s9;s9;s12;s13;s6;s14;s15;s16;s17;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25114.inp" -scrdir="/scratch/" chk=000285363-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 000285363 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 19 19 19 16 16 14 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 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 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 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 1.0078250 1 1 1 0 0 2 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 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 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| 0.000151 0.000036 0.035336 0.010295 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.840755e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1741.2505699898 246 580 246 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 35 35 35 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 0 297.1679095999998 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,9,11,10,8,21,22,1,2,3,6,7,5,4/E:(2,3)(6,7)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:35FFFOO1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s6s8;s9;s8;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5s7;s1s2s3s21;s9;s9;s12;s13;s6;s14;s15;s16;s17;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.273336 0.000000 2.273929 2.266686 0.000000 6.509407 6.596336 6.584656 0.000000 3.644048 2.971606 2.962170 3.981397 0.000000 4.040016 4.674241 4.650540 2.629439 2.844700 0.000000 2.644871 3.432833 3.431236 3.898483 2.349787 1.406134 0.000000 6.196228 6.255104 6.671923 1.408472 4.096774 2.427012 3.639773 0.000000 7.734447 7.524228 7.521727 1.484744 4.745784 4.042606 5.205336 2.481485 0.000000 4.903775 5.199552 5.692186 2.373015 3.505198 1.427706 2.434535 1.426435 3.699474 0.000000 7.892141 7.632036 7.266167 2.426387 4.679621 4.560062 5.539036 3.695662 1.513602 4.642213 0.000000 7.266650 7.150761 7.858865 2.505992 5.211443 3.732092 4.841107 1.408019 2.982087 2.462721 4.432486 0.000000 4.925459 5.198052 6.139060 3.681388 4.266526 2.506053 2.979674 2.450270 4.886896 1.410464 5.949553 2.838221 0.000000 9.130781 8.954586 8.405454 3.576909 5.984726 5.774897 6.793643 4.887152 2.543195 5.903923 1.415400 5.504909 7.226144 0.000000 7.057104 6.632262 6.131388 2.948533 3.680969 4.327797 4.986883 4.090474 2.541538 4.681281 1.419761 5.032153 5.973316 2.448430 0.000000 7.272655 7.142566 8.182117 3.770501 5.747526 4.257292 5.129910 2.439768 4.374615 2.832341 5.792123 1.416622 2.452869 6.909714 6.254976 0.000000 6.217561 6.242313 7.410443 4.220764 5.341254 3.781891 4.364583 2.817743 5.154237 2.445908 6.429950 2.450699 1.415285 7.655418 6.650282 1.411573 0.000000 9.597480 9.379315 8.572313 4.742487 6.439509 6.624143 7.475779 6.093992 3.843840 6.964858 2.455872 6.821493 8.323250 1.414196 2.829818 8.208862 8.868388 0.000000 7.645316 7.192220 6.353231 4.281686 4.377273 5.401390 5.875226 5.470252 3.838246 5.957565 2.452863 6.442065 7.256804 2.822918 1.411495 7.662301 8.012516 2.447400 0.000000 8.925158 8.587832 7.637970 5.027820 5.757316 6.465885 7.076869 6.338813 4.350377 6.989266 2.837078 7.222302 8.338231 2.448134 2.452122 8.538423 9.026632 1.413156 1.415888 0.000000 2.480391 2.441375 2.447841 4.360048 1.256595 2.422115 1.379721 4.258826 5.414141 3.281471 5.512229 5.417535 3.831943 6.804703 4.657030 5.761744 5.085427 7.322469 5.379682 6.704155 0.000000 1.429379 1.401983 1.404179 5.909502 2.446927 3.782359 2.452181 5.736997 6.958477 4.631365 6.982724 6.828483 4.879721 8.242871 6.008363 6.992227 6.123283 8.637374 6.534073 7.873000 1.554061 0.000000 8.616294 8.535171 8.524659 2.124379 5.799251 4.744611 6.020026 2.956741 1.106908 4.291706 2.176249 3.142395 5.398642 2.644823 3.464018 4.545859 5.498418 4.056269 4.627817 4.866788 6.381310 7.934518 0.000000 7.848114 7.350989 7.636531 2.108863 4.717606 4.388685 5.422817 2.578925 1.109301 3.808286 2.176913 2.727664 4.799303 3.248253 2.890818 4.002957 4.873155 4.463075 4.208072 4.849586 5.483635 6.988486 1.803956 0.000000 8.255027 8.048633 8.683215 2.791502 5.912412 4.603816 5.777054 2.177751 2.726689 3.456573 4.231599 1.094659 3.932872 5.117341 5.066745 2.181641 3.442244 6.488927 6.445956 7.058316 6.272344 7.731101 2.599560 2.398401 0.000000 4.186448 4.684427 5.714095 4.546803 4.359062 2.765107 2.749927 3.444788 5.828061 2.174454 6.765166 3.933316 1.095143 8.060869 6.629455 3.444876 2.182197 9.074642 7.825099 8.972332 3.646268 4.389239 6.395314 5.773119 5.027971 0.000000 4.591224 5.084348 4.737119 2.119221 2.727605 1.029655 2.047213 2.496499 3.425385 2.061770 3.696187 3.902136 3.365045 4.860923 3.435340 4.719084 4.506163 5.637981 4.458948 5.470471 2.667033 4.123093 4.178062 3.929406 4.588438 3.759415 0.000000 9.863864 9.774197 9.310048 3.863833 6.825220 6.263308 7.411442 5.082581 2.750800 6.236077 2.179217 5.501817 7.505368 1.097164 3.443200 6.914151 7.793519 2.178501 3.920035 3.440930 7.571284 9.056644 2.387081 3.479198 4.954361 8.408768 5.416875 0.000000 6.135525 5.586669 5.284116 2.767478 2.648586 3.641737 4.136968 3.625714 2.750993 3.988909 2.185810 4.631287 5.193401 3.444029 1.096809 5.703123 5.934795 3.926596 2.176677 3.444461 3.685617 5.043073 3.822459 2.867748 4.864429 5.776289 2.886937 4.351811 0.000000 8.267436 8.038008 9.198874 4.672740 6.735804 5.351740 6.204869 3.430160 5.054457 3.927100 6.518683 2.176570 3.445636 7.551794 7.077435 1.094763 2.179369 8.887576 8.485392 9.301412 6.795582 7.988407 5.082412 4.573877 2.506048 4.350389 5.790878 7.453260 6.577441 0.000000 6.557750 6.567123 7.948728 5.315008 6.110148 4.674017 5.056335 3.912626 6.227100 3.434465 7.508293 3.443542 2.174306 8.739330 7.692003 2.177738 1.094896 9.952347 9.042595 10.088793 5.754065 6.596170 6.547949 5.887593 4.347735 2.505337 5.481596 8.865267 6.931942 2.513120 0.000000 10.619779 10.454842 9.575150 5.666778 7.521701 7.608745 8.495766 7.022252 4.720168 7.942291 3.446636 7.682263 9.303439 2.178638 3.925474 9.088215 9.810349 1.095662 3.441822 2.179635 8.382953 9.685466 4.738879 5.355869 7.262391 10.074006 6.618523 2.506055 5.022248 9.718242 10.897474 0.000000 7.280121 6.702122 5.731554 4.973950 4.117063 5.638511 5.851132 6.042720 4.712872 6.322643 3.443331 7.077532 7.553701 3.918449 2.172925 8.197654 8.402132 3.441108 1.095540 2.181721 5.142384 6.093363 5.593385 4.975764 7.194925 7.999707 4.761903 5.015556 2.499611 9.057946 9.384908 4.348838 0.000000 9.522003 9.167130 8.048506 6.089172 6.464782 7.364127 7.866365 7.398158 5.446164 7.981266 3.932901 8.308339 9.328091 3.441869 3.444469 9.613147 10.064177 2.179615 2.182371 1.095823 7.407563 8.449396 5.942773 5.922867 8.152032 9.910747 6.365159 4.346560 4.348258 10.383979 11.118774 2.512190 2.514894 0.000000 2.197817 3.618280 3.574384 4.710614 3.254109 2.087089 1.022780 4.356474 6.089958 3.031623 6.460563 5.491399 3.270400 7.668650 5.948162 5.618413 4.676366 8.342972 6.787874 7.953075 2.101851 2.586904 6.830190 6.350035 6.479135 2.738697 2.829744 8.245770 5.135194 6.671975 5.220858 9.334461 6.734764 8.710015 0.000000 C15H13F3N2O2 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 0 297.1679095999998 AuxInfo=1/0/N:20,18,19,17,16,14,15,13,12,9,11,10,8,21,22,1,2,3,6,7,5,4/E:(2,3)(6,7)(16,17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,21.1/rA:35FFFOO1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHH/rB:;;;;;s6;s4;s4;s6s8;s9;s8;s10;s11;s11;s12;s13s16;s14;s15;s18s19;s5s7;s1s2s3s21;s9;s9;s12;s13;s6;s14;s15;s16;s17;s18;s19;s20;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3065242 0.1802934 0.1209375 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= 12561 NPrTT= 65481 LenC2= 10609 LenP2D= 33494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 6.21D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 237 237 237 237 237 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1137.10789956079 -1136.77533640156 0.332563159222 -1137.35383031688 -0.578493915315 -1137.37894405488 -0.025113737996 -1137.48411887808 -0.105174823203 -1137.50489995609 -0.020781078016 -1137.50728856958 -0.002388613489 -1137.50744780348 -0.000159233893 -1137.50747093177 -0.000023128294 -1137.50755029115 -0.000079359375 -1137.50754876055 0.000001530598 -1137.50755047682 -0.000001716274 -1137.50755454208 -0.000004065255 -1137.50755506746 -0.000000525389 -1137.50755507734 -0.000000009880 -1137.50755507756 -0.000000000218 -1137.50755507765 -0.000000000088 -1137.50755507767 -0.000000000023 -1137.50755508 18 1.132237452646e+03 -6.149012667613e+03 2.138017089900e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 203524 IEndB= 203524 NGot= 402653184 MDV= 402527063 LenX= 402527063 LenY= 402466106 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652584 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 108 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.33D-14 1.00D-09 XBig12= 4.32D+02 8.90D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.33D-14 1.00D-09 XBig12= 1.14D+02 1.95D+00. 105 vectors produced by pass 2 Test12= 1.33D-14 1.00D-09 XBig12= 5.43D-01 6.75D-02. 105 vectors produced by pass 3 Test12= 1.33D-14 1.00D-09 XBig12= 3.83D-04 2.16D-03. 86 vectors produced by pass 4 Test12= 1.33D-14 1.00D-09 XBig12= 7.35D-08 2.40D-05. 18 vectors produced by pass 5 Test12= 1.33D-14 1.00D-09 XBig12= 8.24D-12 3.33D-07. 3 vectors produced by pass 6 Test12= 1.33D-14 1.00D-09 XBig12= 3.13D-15 5.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 527 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 184.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.972 17.797 226.048 5.869 11.150 106.716 394.168 25.493 408.548 6.821 25.418 212.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3808.300S 2018-03-29T03:01:06.000+02:00 -24.33156 -24.32737 -24.32682 -18.80150 -18.78774 -14.10044 -14.06179 -10.17644 -10.05632 -9.97103 -9.96728 -9.95790 -9.92208 -9.91516 -9.91475 -9.91306 -9.91166 -9.91089 -9.91042 -9.91009 -9.90891 -9.90652 -1.21473 -1.13803 -1.13738 -1.00867 -0.97693 -0.94581 -0.81787 -0.78327 -0.77070 -0.71572 -0.70094 -0.68066 -0.67800 -0.66552 -0.62895 -0.60567 -0.57288 -0.56227 -0.55490 -0.54953 -0.54064 -0.53712 -0.52890 -0.50508 -0.50075 -0.47274 -0.46397 -0.43492 -0.42442 -0.41980 -0.41691 -0.41398 -0.41091 -0.40832 -0.40454 -0.39559 -0.38883 -0.38829 -0.37754 -0.37581 -0.37472 -0.37230 -0.36696 -0.35512 -0.34436 -0.32757 -0.32371 -0.31225 -0.30476 -0.30080 -0.28941 -0.27894 -0.26153 -0.25830 -0.23070 -0.22846 -0.21780 -0.18783 -0.09172 -0.05120 -0.04277 -0.03970 -0.03258 -0.00321 0.02258 0.03693 0.04876 0.06899 0.07255 0.08547 0.08828 0.09161 0.10171 0.10951 0.11117 0.12609 0.13005 0.13411 0.14019 0.14183 0.14956 0.15004 0.15946 0.17098 0.17692 0.18708 0.19773 0.20938 0.21363 0.22831 0.23241 0.24092 0.24525 0.25067 0.25423 0.26433 0.26846 0.27459 0.27705 0.29002 0.29202 0.30039 0.30108 0.31064 0.32625 0.33467 0.33746 0.33986 0.34743 0.35544 0.35697 0.35981 0.36494 0.37044 0.37340 0.37609 0.38132 0.38972 0.39362 0.40058 0.40392 0.40919 0.41546 0.42332 0.42558 0.43173 0.43755 0.44285 0.44856 0.46819 0.47095 0.47938 0.48884 0.49365 0.49715 0.51067 0.54343 0.55147 0.57835 0.59708 0.60210 0.60726 0.61348 0.61739 0.62484 0.64555 0.65539 0.66388 0.67860 0.69234 0.69877 0.71952 0.72894 0.74242 0.75926 0.76642 0.78692 0.79095 0.82394 0.84149 0.85144 0.85859 0.88361 0.88913 0.90494 0.91261 0.92094 0.92306 0.93874 0.94158 0.94812 0.95160 0.96696 0.98602 1.00378 1.02933 1.05782 1.06050 1.07786 1.08988 1.10994 1.12946 1.14165 1.16111 1.17602 1.18485 1.19054 1.21569 1.26179 1.27012 1.29300 1.30594 1.34383 1.38278 1.44730 1.49376 1.51051 1.67006 1.76743 1.77820 1.81930 2.11164 22.19890 22.27896 22.31886 22.42189 22.51394 22.53791 22.55285 22.57884 22.60340 22.65032 22.65610 22.66826 22.68237 22.76772 22.77770 31.40250 31.49016 41.51088 41.55298 52.87826 52.89336 53.01589 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 35 F F F O O N 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 H -0.177805 -0.136311 -0.139135 -0.324798 -0.202201 -0.357285 -0.364796 0.231418 -0.434298 0.277365 0.480273 -0.323760 -0.333276 -0.445498 -0.384426 -0.248200 -0.225447 -0.222069 -0.230059 -0.237082 0.170129 0.333556 0.218969 0.227378 0.246261 0.232547 0.351365 0.231968 0.278299 0.227980 0.227291 0.228209 0.236322 0.230559 0.356558 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 N N C C C C C C C C C C C C C C C -0.177805 -0.136311 -0.139135 -0.324798 -0.202201 -0.005920 -0.008239 0.231418 0.012049 0.277365 0.480273 -0.077500 -0.100729 -0.213531 -0.106126 -0.020220 0.001843 0.006141 0.006263 -0.006523 0.170129 0.333556 0.00000 -7.10544566e-01 8.68203232e-01 -4.47162445e-01 2.19972470e+02 1.77973674e+01 2.26048343e+02 5.86878492e+00 1.11496742e+01 1.06715957e+02 0.0011 0.0011 0.0011 0.4653 4.6289 6.3309 18.7306 20.8392 30.2310 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.7108 20.6264 30.1912 39.5752 41.8629 53.3636 54.9390 101.0795 136.7252 158.9283 181.3222 197.3849 241.0792 263.7845 280.3455 284.2213 299.3488 341.4728 374.5586 400.0111 406.0827 441.4590 451.9660 471.2416 507.1365 518.5911 534.7824 554.8085 582.1960 594.6182 610.3285 617.3086 640.1747 681.1159 706.8151 714.0815 727.5527 742.1678 752.6420 788.7628 822.6285 827.3979 836.7522 857.3991 862.5999 910.0515 923.8112 952.8353 961.1947 985.5673 989.1806 996.2725 1009.0297 1010.8411 1026.7227 1036.6649 1038.2610 1048.4382 1091.2078 1096.8585 1167.5484 1170.7058 1173.6789 1190.0219 1193.5610 1200.8759 1226.8714 1243.0188 1276.2633 1296.3199 1325.5685 1354.9534 1385.3790 1391.5878 1438.0830 1442.2108 1461.1684 1474.4520 1485.5722 1490.0175 1499.3601 1596.0521 1606.5019 1610.7329 1616.4242 1649.6358 2965.7070 3031.2648 3118.5731 3127.0937 3134.7283 3136.2894 3144.2448 3149.4709 3156.2294 3165.1083 3172.2931 3445.9046 3531.4694 7.7721 12.3789 4.9973 5.9302 6.5523 7.5901 5.5002 3.7798 6.5910 5.3499 7.1924 7.6403 6.3676 5.4327 5.1395 6.0702 5.1233 3.5215 15.3794 4.3764 2.8438 11.9629 3.5086 4.7488 7.3134 5.2513 3.9913 4.9647 3.3697 1.2797 5.6987 5.8146 11.3388 2.5397 2.0905 5.8870 4.3310 1.2895 1.5943 4.6075 4.2027 3.3224 1.5706 4.7237 1.2817 1.3868 1.4117 6.5810 1.3058 1.4042 5.1118 1.6522 1.5356 7.5367 2.1860 3.2250 3.8525 6.5634 1.6093 2.5514 2.3862 1.0786 1.0548 1.4470 1.4385 1.6285 2.1576 2.9488 2.1306 2.0799 1.3187 1.4441 6.1078 4.3712 2.1913 2.1905 1.6791 1.2299 2.1593 1.8262 1.8094 6.0420 6.9170 5.4200 6.0318 10.1896 1.0571 1.1060 1.0871 1.0873 1.0850 1.0920 1.0892 1.0962 1.0944 1.1016 1.1007 1.0760 1.0794 0.0016 0.0031 0.0027 0.0055 0.0068 0.0127 0.0098 0.0228 0.0726 0.0796 0.1393 0.1754 0.2180 0.2227 0.2380 0.2889 0.2705 0.2419 1.2712 0.4126 0.2763 1.3736 0.4223 0.6213 1.1082 0.8321 0.6725 0.9004 0.6729 0.2666 1.2507 1.3055 2.7379 0.6942 0.6153 1.7686 1.3507 0.4185 0.5321 1.6889 1.6757 1.3401 0.6479 2.0460 0.5619 0.6767 0.7098 3.5203 0.7108 0.8036 2.9469 0.9662 0.9211 4.5373 1.3577 2.0420 2.4468 4.2507 1.1290 1.8086 1.9165 0.8710 0.8561 1.2073 1.2074 1.3837 1.9134 2.6844 2.0448 2.0593 1.3652 1.5621 6.9067 4.9874 2.6701 2.6845 2.1122 1.5753 2.8077 2.3888 2.3966 9.0682 10.5179 8.2851 9.2856 16.3374 5.4780 5.9874 6.2293 6.2646 6.2818 6.3285 6.3447 6.4065 6.4231 6.5018 6.5261 7.5280 7.9314 0.7928 0.6554 0.9049 0.2348 2.3696 0.2300 0.7407 3.9341 1.5662 4.2926 0.0365 5.3274 1.7731 8.5110 4.9154 1.8190 0.4349 3.2508 2.8656 13.0988 0.9716 6.6931 7.1075 14.3869 7.6727 8.2193 14.8705 4.1201 49.5513 80.6904 0.6572 0.8688 19.4556 108.3541 44.2009 1.9234 8.0567 56.8395 107.1397 7.2734 16.5949 7.4606 2.8067 24.6354 1.1652 2.8223 21.6793 113.1097 0.7018 0.5110 0.1636 0.6765 10.6353 198.9468 3.8093 170.0294 88.7630 112.3811 28.1230 105.5618 42.8765 8.8889 0.0458 31.9858 21.0957 60.4359 2.5973 129.3090 33.6309 40.4968 2.6367 20.4475 4.7023 2.7709 65.8045 0.7978 26.8777 59.9480 17.7575 58.7221 78.7832 0.2668 34.2615 11.8093 1.7166 204.2691 30.0044 26.8488 6.4900 0.5820 1.3776 12.8173 11.7115 26.2601 27.8484 25.9216 15.2775 64.3437 62.1849 9 9 9 8 8 7 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 1 0.13 0.12 0.01 0.14 0.03 0.00 0.24 0.03 -0.05 0.02 -0.10 0.08 0.13 -0.11 0.01 0.02 -0.07 0.07 0.06 -0.02 0.04 0.00 -0.06 0.02 -0.02 -0.02 0.02 0.00 -0.05 0.02 -0.10 0.01 0.00 -0.02 -0.04 -0.02 -0.01 -0.02 -0.02 -0.13 0.11 0.02 -0.17 -0.05 -0.04 -0.03 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