Gaussian 09 GINC-KIMIK2033 CBGUSER 000108105 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 252.13879999999983 0 1 AuxInfo=1/0/N:13,17,16,9,11,10,8,18,12,15,19,14,7,6,3,4,5,1,2/CRV:1.3,6.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:37OO1O1OO1NNCCC3CCC3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s10;s1s2s12;s3s6;s15;s16;s7s17;s4s5s18;s8;s9;s9;s11;s11;s12;s13;s13;s6;s16;s16;s17;s17;s18;s1;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18024.inp" -scrdir="/scratch/" chk=000108105.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000108105 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 16 16 16 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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 R37 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 11 11 11 12 12 13 13 15 16 16 16 17 17 17 18 18 14 34 14 15 19 37 19 12 15 28 18 35 36 9 10 11 20 10 21 22 13 12 23 24 14 25 26 27 16 17 29 30 18 31 32 19 33 1.3545 0.9809 1.2251 1.228 1.3586 0.9809 1.2247 1.4446 1.3873 1.0163 1.4648 1.0199 1.0197 1.5545 1.3991 1.5002 1.0806 1.4086 1.0811 1.0807 1.3149 1.5312 1.0978 1.0981 1.5197 1.0964 1.0841 1.0841 1.5194 1.53 1.0964 1.0957 1.5326 1.0982 1.0989 1.518 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 A60 A61 A62 14 19 12 12 15 18 18 35 9 9 10 10 11 8 8 10 10 21 8 9 8 8 8 12 12 23 6 6 6 11 11 14 10 10 26 1 1 2 3 3 6 15 15 15 17 17 29 16 16 16 18 18 31 7 7 7 17 17 19 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 34 37 15 28 28 35 36 36 11 20 11 20 20 21 22 21 22 22 13 13 12 23 24 23 24 24 11 14 25 14 25 25 26 27 27 2 12 12 6 16 16 17 29 30 29 30 30 18 31 32 31 32 32 17 19 33 19 33 33 5 18 18 111.9565 111.8741 122.8226 118.2245 118.9522 109.8965 109.4036 105.741 118.8053 119.0044 119.2778 115.2316 115.2662 117.8345 119.1084 117.1866 117.0495 116.1565 146.6068 146.1502 112.7456 110.5817 108.7236 109.2244 108.7852 106.5751 110.971 110.97 107.8987 110.2164 109.7039 106.9652 120.876 120.8477 118.2763 122.7949 113.5202 123.6839 125.1757 123.2633 111.5597 112.4226 108.2472 107.2437 109.9878 110.5792 108.2199 112.8547 109.1542 108.5951 109.3949 110.1869 106.4465 109.5223 106.6561 108.5004 111.3088 111.4633 109.2355 122.6579 112.2638 125.0666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D78 D79 D80 D81 D82 D83 D84 D85 D86 34 34 37 37 15 15 15 28 28 28 12 12 28 28 35 35 35 36 36 36 11 11 20 20 11 20 9 9 9 10 10 10 20 20 20 21 22 8 8 9 9 8 8 8 23 23 23 24 24 24 6 6 11 11 25 25 3 3 3 6 6 6 15 15 15 29 29 29 30 30 30 16 16 16 31 31 31 32 32 32 7 7 17 17 33 33 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 14 14 19 19 12 12 12 12 12 12 15 15 15 15 18 18 18 18 18 18 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 2 12 5 18 11 14 25 11 14 25 3 16 3 16 17 19 33 17 19 33 21 22 21 22 13 13 12 23 24 12 23 24 12 23 24 13 13 26 27 26 27 6 14 25 6 14 25 6 14 25 1 2 1 2 1 2 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 7 19 33 7 19 33 7 19 33 4 5 4 5 4 5 -0.0513 -179.6842 0.3286 179.1402 91.0281 -146.0682 -29.1857 -88.6639 34.2398 151.1222 -0.0018 -179.602 179.6881 0.0878 -55.2145 65.351 -177.0859 60.4667 -178.9678 -61.4047 -146.6369 3.1945 2.8829 152.7143 73.7957 -69.829 115.9705 -6.632 -123.3132 -178.2652 59.1322 -57.549 -34.6526 -157.2551 86.0637 72.5181 -72.4377 179.3463 -0.6818 0.6732 -179.355 62.8016 -60.5362 -178.0633 -173.8386 62.8237 -54.7034 -57.8795 178.7827 61.2557 -4.8231 175.5478 118.5152 -61.1138 -122.2767 58.0943 0.3915 122.0866 -121.359 -179.9993 -58.3042 58.2502 177.0198 55.157 -60.5063 56.3212 -65.5417 178.7951 -63.1476 174.9895 59.3263 179.9805 62.2881 -59.9431 -58.2925 -175.9848 61.7839 58.4023 -59.29 178.4787 148.0347 -33.1877 -92.5521 86.2254 30.9579 -150.2645 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 222 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9621 LenP2D= 30512. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 1.87D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00101 0.00143 0.00257 0.00351 0.00384 0.00458 0.00531 0.00577 0.01073 0.01425 0.01877 0.02230 0.02239 0.02268 0.02460 0.02511 0.02713 0.03196 0.03217 0.03266 0.03315 0.03610 0.03746 0.03879 0.04163 0.04204 0.04577 0.04614 0.04882 0.05000 0.05268 0.05406 0.05475 0.06466 0.06692 0.08538 0.08774 0.09208 0.09973 0.11746 0.12168 0.12371 0.12398 0.12461 0.12912 0.15458 0.15909 0.15995 0.16000 0.16027 0.16061 0.16127 0.16267 0.17405 0.18143 0.18513 0.18983 0.21473 0.22067 0.22165 0.22673 0.24047 0.24882 0.24991 0.25018 0.25275 0.25505 0.26276 0.26917 0.28957 0.29440 0.29637 0.30508 0.31118 0.32195 0.32955 0.33810 0.33887 0.33898 0.33964 0.34038 0.34128 0.34185 0.34267 0.35073 0.35508 0.35548 0.35865 0.35890 0.35949 0.36535 0.39364 0.40972 0.44387 0.44938 0.44973 0.47904 0.50742 0.51230 0.51425 0.54703 0.64009 0.89148 0.93098 0.93256 RFO step: Lambda=-9.61361802D-08. 1 2 3 0.00212164 0.00000285 0.00000000 0.00000231 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 A59 A60 A61 A62 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.65816 1.87965 2.35578 2.40372 2.64521 1.88318 2.36372 2.77772 2.61368 1.93116 2.77417 1.93597 1.93197 2.98312 2.82368 2.88301 2.07757 2.82527 2.07244 2.07322 2.53651 2.95666 2.08896 2.08797 2.87784 2.09441 2.07224 2.07265 2.89678 2.92048 2.09615 2.08906 2.96359 2.09105 2.09237 2.88179 2.09076 1.91213 1.90507 2.10799 2.05717 2.11278 1.98793 1.99955 1.99163 2.10591 2.01575 2.10541 2.03451 1.99271 2.05945 2.04992 2.07756 2.07229 1.99436 2.58351 2.58679 1.98268 1.92459 1.92683 1.88949 1.85726 1.87899 1.97113 1.95130 1.88532 1.91835 1.85558 1.87690 2.11771 2.12017 2.04530 2.13134 1.96592 2.18570 2.12194 2.14234 2.01870 1.94264 1.87555 1.93725 1.90135 1.94669 1.85656 2.00319 1.87732 1.93346 1.87225 1.90197 1.86998 1.98828 1.87218 1.92059 1.91888 1.88172 1.87961 2.13113 1.95813 2.19356 0.00343 -3.11667 0.00756 3.12186 1.37188 -2.73691 -0.67521 -1.87846 0.29594 2.35764 -0.05312 3.06758 -3.08248 0.03822 -1.45624 0.67156 2.71157 0.88142 3.00922 -1.23396 -2.48426 0.01509 0.03084 2.53019 1.21360 -1.33313 1.55292 -0.57159 -2.64572 2.75340 0.62889 -1.44524 -0.96984 -3.09435 1.11471 1.30100 -1.26790 -3.12258 0.01754 -0.01688 3.12325 1.07252 -1.11974 3.13704 -3.06674 1.02419 -1.00222 -1.05125 3.03968 1.01327 -0.13895 3.02494 2.06458 -1.05472 -2.20567 0.95821 -0.66508 1.41537 -2.84449 2.49768 -1.70506 0.31827 2.80769 0.72587 -1.31254 0.74269 -1.33913 2.90565 -1.30139 2.89997 0.86156 -3.04068 1.14070 -0.90382 -0.95604 -3.05784 1.18082 1.06292 -1.03888 -3.08341 2.57784 -0.59222 -1.53474 1.57839 0.51110 -2.65896 -0.00007 0.00001 0.00007 0.00002 0.00005 0.00002 0.00004 0.00000 -0.00001 -0.00001 0.00005 0.00002 0.00002 0.00004 0.00009 0.00003 0.00000 0.00006 0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00005 -0.00002 0.00001 -0.00003 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00000 -0.00002 0.00011 0.00005 0.00003 0.00002 -0.00004 0.00002 0.00005 0.00002 0.00005 -0.00001 -0.00008 -0.00002 -0.00003 0.00025 0.00011 0.00005 -0.00002 0.00006 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00000 0.00008 0.00000 0.00000 -0.00002 0.00006 0.00003 0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 -0.00003 0.00013 0.00007 0.00019 -0.00011 0.00014 -0.00007 0.00014 -0.00004 0.00004 0.00017 -0.00006 -0.00011 0.00000 -0.00009 0.00003 0.00000 -0.00002 -0.00010 0.00011 -0.00002 0.00004 0.00000 0.00002 -0.00005 0.00017 -0.00014 -0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00010 -0.00001 0.00004 -0.00004 0.00011 0.00000 0.00012 0.00002 -0.00001 -0.00003 -0.00001 -0.00012 0.00023 0.00003 -0.00012 -0.00023 -0.00001 0.00010 0.00000 0.00007 -0.00008 -0.00026 0.00003 0.00013 -0.00017 0.00007 0.00032 0.00028 0.00008 0.00033 0.00029 -0.00004 -0.00023 -0.00006 -0.00024 0.00183 0.00170 0.00178 0.00232 0.00219 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0.00002 0.00029 -0.00022 0.00033 0.00076 0.00059 0.00050 0.00093 0.00077 -0.00006 0.00003 -0.00025 -0.00016 0.00423 0.00406 0.00411 0.00443 0.00427 0.00432 -0.00014 0.00002 -0.00002 0.00014 0.00003 0.00016 -0.00101 -0.00123 -0.00118 -0.00111 -0.00133 -0.00127 -0.00121 -0.00142 -0.00137 0.00003 0.00020 0.00022 0.00019 0.00017 0.00014 -0.00116 -0.00150 -0.00149 -0.00097 -0.00131 -0.00130 -0.00090 -0.00125 -0.00123 -0.00028 0.00000 0.00005 0.00033 -0.00002 0.00027 -0.00156 -0.00165 -0.00165 -0.00164 -0.00173 -0.00174 0.00032 0.00028 0.00024 0.00045 0.00041 0.00037 0.00037 0.00033 0.00029 -0.00077 -0.00075 -0.00086 -0.00065 -0.00063 -0.00074 -0.00072 -0.00070 -0.00081 -0.00234 -0.00287 -0.00217 -0.00270 -0.00211 -0.00264 2.65816 1.87968 2.35585 2.40371 2.64520 1.88322 2.36377 2.77771 2.61370 1.93114 2.77417 1.93596 1.93196 2.98331 2.82385 2.88314 2.07755 2.82537 2.07245 2.07323 2.53652 2.95660 2.08896 2.08796 2.87785 2.09446 2.07224 2.07265 2.89682 2.92047 2.09615 2.08907 2.96361 2.09109 2.09239 2.88175 2.09071 1.91208 1.90507 2.10800 2.05724 2.11273 1.98808 1.99953 1.99168 2.10585 2.01593 2.10533 2.03456 1.99268 2.05943 2.05003 2.07750 2.07224 1.99438 2.58341 2.58687 1.98280 1.92463 1.92660 1.88956 1.85720 1.87904 1.97120 1.95138 1.88509 1.91858 1.85545 1.87684 2.11772 2.12015 2.04532 2.13124 1.96603 2.18569 2.12195 2.14227 2.01876 1.94262 1.87547 1.93725 1.90132 1.94678 1.85659 2.00317 1.87744 1.93346 1.87223 1.90192 1.86996 1.98856 1.87217 1.92032 1.91861 1.88181 1.87978 2.13115 1.95821 2.19346 0.00318 -3.11665 0.00785 3.12164 1.37220 -2.73615 -0.67461 -1.87795 0.29688 2.35842 -0.05318 3.06761 -3.08274 0.03805 -1.45201 0.67562 2.71568 0.88585 3.01348 -1.22964 -2.48440 0.01511 0.03082 2.53034 1.21363 -1.33297 1.55190 -0.57282 -2.64690 2.75229 0.62756 -1.44651 -0.97105 -3.09577 1.11334 1.30103 -1.26770 -3.12236 0.01774 -0.01671 3.12339 1.07136 -1.12124 3.13555 -3.06771 1.02287 -1.00351 -1.05215 3.03843 1.01204 -0.13923 3.02494 2.06463 -1.05439 -2.20568 0.95848 -0.66663 1.41373 -2.84614 2.49603 -1.70679 0.31653 2.80801 0.72615 -1.31230 0.74314 -1.33872 2.90601 -1.30102 2.90030 0.86185 -3.04145 1.13995 -0.90468 -0.95669 -3.05847 1.18008 1.06220 -1.03958 -3.08421 2.57550 -0.59509 -1.53691 1.57568 0.50899 -2.66160 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000017 0.009765 0.002122 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.777123e-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 R37 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 8 9 9 9 10 11 11 11 12 12 13 13 15 16 16 16 17 17 17 18 18 14 34 14 15 19 37 19 12 15 28 18 35 36 9 10 11 20 10 21 22 13 12 23 24 14 25 26 27 16 17 29 30 18 31 32 19 33 1.4066 0.9947 1.2466 1.272 1.3998 0.9965 1.2508 1.4699 1.3831 1.0219 1.468 1.0245 1.0224 1.5786 1.4942 1.5256 1.0994 1.4951 1.0967 1.0971 1.3423 1.5646 1.1054 1.1049 1.5229 1.1083 1.0966 1.0968 1.5329 1.5455 1.1092 1.1055 1.5683 1.1065 1.1072 1.525 1.1064 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-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 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 A59 A60 A61 A62 14 19 12 12 15 18 18 35 9 9 10 10 11 8 8 10 10 21 8 9 8 8 8 12 12 23 6 6 6 11 11 14 10 10 26 1 1 2 3 3 6 15 15 15 17 17 29 16 16 16 18 18 31 7 7 7 17 17 19 4 4 5 1 4 6 6 6 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 34 37 15 28 28 35 36 36 11 20 11 20 20 21 22 21 22 22 13 13 12 23 24 23 24 24 11 14 25 14 25 25 26 27 27 2 12 12 6 16 16 17 29 30 29 30 30 18 31 32 31 32 32 17 19 33 19 33 33 5 18 18 109.5572 109.1522 120.7788 117.8671 121.0536 113.9003 114.5659 114.1121 120.6599 115.4939 120.6313 116.5686 114.1741 117.9978 117.4517 119.0351 118.7335 114.2685 148.024 148.2124 113.5991 110.271 110.3993 108.2597 106.4133 107.6581 112.9376 111.8012 108.0207 109.9136 106.3171 107.5383 121.3359 121.4767 117.1873 122.117 112.6388 125.2315 121.5784 122.7469 115.6633 111.3053 107.4614 110.996 108.9391 111.5372 106.373 114.7745 107.5626 110.7793 107.2723 108.9749 107.1421 113.9199 107.2683 110.0414 109.9436 107.8147 107.6937 122.1048 112.1928 125.6818 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D77 D78 D79 D80 D81 D82 D83 D84 D85 34 34 37 37 15 15 15 28 28 28 12 12 28 28 35 35 35 36 36 36 11 11 20 20 11 20 9 9 9 10 10 10 20 20 20 21 22 8 8 9 9 8 8 8 23 23 23 24 24 24 6 6 11 11 25 25 3 3 3 6 6 6 15 15 15 29 29 29 30 30 30 16 16 16 31 31 31 32 32 32 7 7 17 17 33 1 1 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 14 14 19 19 12 12 12 12 12 12 15 15 15 15 18 18 18 18 18 18 9 9 9 9 10 10 11 11 11 11 11 11 11 11 11 10 10 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 19 2 12 5 18 11 14 25 11 14 25 3 16 3 16 17 19 33 17 19 33 21 22 21 22 13 13 12 23 24 12 23 24 12 23 24 13 13 26 27 26 27 6 14 25 6 14 25 6 14 25 1 2 1 2 1 2 17 29 30 17 29 30 18 31 32 18 31 32 18 31 32 7 19 33 7 19 33 7 19 33 4 5 4 5 4 0.1963 -178.572 0.4333 178.8694 78.6028 -156.8134 -38.6865 -107.6276 16.9562 135.083 -3.0435 175.7595 -176.6133 2.1896 -83.4362 38.4773 155.3615 50.5018 172.4153 -70.7005 -142.3377 0.8646 1.7672 144.9695 69.5341 -76.3825 88.9756 -32.7496 -151.5886 157.7581 36.0329 -82.8061 -55.5677 -177.2929 63.868 74.5419 -72.6452 -178.9108 1.0052 -0.9671 178.9489 61.4509 -64.1564 179.7392 -175.711 58.6817 -57.4228 -60.232 174.1606 58.0562 -7.961 173.3161 118.2917 -60.4312 -126.3755 54.9016 -38.1062 81.0948 -162.977 143.1063 -97.6927 18.2354 160.8688 41.5893 -75.2029 42.5532 -76.7263 166.4814 -74.5643 166.1562 49.364 -174.2184 65.3573 -51.7853 -54.777 -175.2014 67.6561 60.9007 -59.5236 -176.6662 147.6995 -33.9315 -87.9342 90.4349 29.2838 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 252.13879999999983 AuxInfo=1/0/N:13,17,16,9,11,10,8,18,12,15,19,14,7,6,3,4,5,1,2/CRV:1.3,6.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:37OO1O1OO1NNCCC3CCC3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s10;s1s2s12;s3s6;s15;s16;s7s17;s4s5s18;s8;s9;s9;s11;s11;s12;s13;s13;s6;s16;s16;s17;s17;s18;s1;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265663 0.000000 4.688105 5.146689 0.000000 6.680749 8.519273 5.481317 0.000000 8.134421 9.625166 5.619068 2.267501 0.000000 2.581726 3.602530 2.322775 5.133991 6.047165 0.000000 8.264444 9.668563 5.108779 3.543916 2.756276 6.180103 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7.286415 4.474567 2.592335 3.082037 0.000000 6.272278 7.474781 3.325568 3.676235 3.137180 3.895443 2.810447 5.322994 6.780219 6.388371 5.231744 5.083253 6.991668 6.321335 2.929551 2.197394 1.107234 2.194231 2.761105 4.527843 7.023027 7.534510 6.278782 4.646439 5.424214 8.047201 6.621319 4.141008 3.092996 2.497461 1.781187 0.000000 7.353019 8.747008 4.442755 2.473807 3.279154 5.221938 2.119532 7.712644 9.103290 9.007393 7.271885 6.528293 9.790260 7.587800 4.087911 2.788306 2.178350 1.106381 2.138977 7.001792 9.331012 9.669116 8.235668 6.785143 6.538668 10.861192 9.498763 5.339680 2.448372 3.311037 2.525135 3.089694 0.000000 0.994666 2.405296 5.767742 7.568978 8.801196 3.611028 9.541268 4.288407 4.092340 5.373660 4.275419 3.301112 6.707291 1.976033 4.940269 5.655694 7.090525 8.197276 8.150234 4.389022 4.056014 3.874428 4.553891 5.229999 3.970907 7.269423 7.401866 3.111886 5.862072 5.257796 7.497641 7.232518 8.236676 0.000000 8.936010 10.270779 5.734849 3.868462 2.417065 6.626995 1.024472 8.171266 9.608159 9.139341 8.081520 7.875946 9.590462 9.097875 5.523580 4.409423 2.995092 2.103164 2.513603 7.334532 9.775630 10.401436 9.100115 7.406373 8.085799 10.616404 9.077975 6.778600 4.774257 4.676910 3.334404 2.881866 2.974073 9.866951 0.000000 8.859857 9.924448 4.973318 4.449766 3.786871 6.379955 1.022353 8.173308 9.699826 9.206329 7.768936 7.496089 9.669604 8.822873 5.085276 4.198999 2.760345 2.109084 3.342468 7.504560 10.039916 10.365276 8.693011 6.988244 7.472343 10.741749 9.112047 6.741587 4.377147 4.843491 2.526546 3.073172 2.543427 9.824210 1.717702 0.000000 7.100719 9.135066 6.393143 0.996536 2.394432 5.855161 4.315904 7.991186 9.018365 9.238535 8.113802 7.318953 10.154538 7.902646 5.410529 3.939256 4.046577 3.292499 1.966666 7.033407 8.832937 9.711685 9.175825 7.998640 7.773740 11.091775 10.114033 5.359174 3.873826 3.341244 5.057075 4.313963 3.442100 7.774015 4.408619 5.243644 0.000000 0.5452089 0.1452710 0.1338884 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= 218 218 218 218 218 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 11325 NPrTT= 57744 LenC2= 9523 LenP2D= 30111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.15D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -951.929493047328 -951.764228644929 0.165264402399 -952.241640449377 -0.477411804448 -952.175224924609 0.066415524768 -952.388042342867 -0.212817418257 -952.445447084829 -0.057404741963 -952.446605381722 -0.001158296892 -952.447034001403 -0.000428619681 -952.447060816553 -0.000026815151 -952.447063533452 -0.000002716899 -952.447025532817 0.000038000635 -952.447025251644 0.000000281173 -952.447025845378 -0.000000593734 -952.447025889795 -0.000000044417 -952.447025916257 -0.000000026462 -952.447025917481 -0.000000001224 -952.447025917553 -0.000000000072 -952.447025917570 -0.000000000017 -952.447025918 18 9.495762699855e+02 -5.099096472271e+03 1.761674727231e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.53394241e-01 -1.80020828e-01 -1.61549915e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 8 8 8 8 8 7 7 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 1 1 1 1 1 0.023292008 0.003754429 -0.024110716 -0.035866562 -0.012339522 0.007060807 -0.006992321 -0.013187181 0.052547387 -0.012710568 -0.014027306 -0.025760622 0.011102296 0.032541564 0.018630177 0.010196037 0.000128985 0.003560281 0.012637509 -0.005491148 0.004721185 0.016781692 -0.045822998 -0.007126333 -0.030834063 -0.022116075 -0.031247792 0.004972497 0.068195072 0.028907227 -0.001401524 -0.002458203 0.014187760 0.001599087 -0.003862881 -0.005278334 0.004209821 0.021804913 0.010397404 0.010189483 0.008419474 0.021017230 0.001107060 0.011309411 -0.049409463 0.000825007 -0.001839667 0.004118713 -0.016535995 0.001095900 -0.007251407 0.005951905 0.002138769 0.006390430 -0.001142433 -0.023753897 0.005646339 0.005959385 -0.004265945 -0.012063080 -0.006201455 -0.001699374 -0.010103760 -0.007199175 -0.010677879 0.001015900 -0.004457682 -0.000506644 0.001686469 0.005484913 -0.002433000 0.004575795 0.000108885 -0.002540849 0.006540128 -0.004630747 0.007059150 0.001068176 0.006667812 0.004527810 0.004509440 0.000792266 -0.002244175 -0.003793398 0.001379839 -0.002134059 -0.007726886 0.001530567 0.005172245 -0.005871081 0.001706648 -0.004210251 0.001522867 0.002426272 0.003390101 0.003746481 -0.002191543 -0.002756832 -0.004785309 -0.007819312 -0.004949250 -0.006556249 0.003212570 0.013200701 0.003168025 0.004999562 -0.011430361 -0.000170922 0.000850261 0.012008970 -0.003762871 0.068195072 0.015184471 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -952.481914854778 -952.481937339582 -0.000022484804 -952.481937076419 0.000000263163 -952.481937474718 -0.000000398299 -952.481937534381 -0.000000059662 -952.481937545153 -0.000000010772 -952.481937545341 -0.000000000188 -952.481937545443 -0.000000000102 -952.481937545472 -0.000000000030 -952.481937545 9 9.480621098001e+02 -5.050535501975e+03 1.738457516509e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335022718. IVT= 174564 IEndB= 174564 NGot= 939524096 MDV= 610349807 LenX= 610349807 LenY= 610298290 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= 25651 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.835631 -18.824004 -18.787080 -18.778867 -18.739173 -14.037429 -13.978216 -10.059551 -10.046670 -10.008321 -9.972889 -9.955596 -9.921793 -9.921351 -9.917626 -9.914367 -9.909419 -9.909313 -9.899385 -1.039224 -1.029285 -0.959798 -0.953428 -0.949031 -0.859050 -0.816923 -0.797016 -0.734939 -0.712004 -0.661103 -0.651891 -0.635731 -0.597986 -0.574360 -0.547287 -0.531969 -0.526164 -0.497472 -0.486013 -0.481651 -0.450242 -0.440605 -0.434778 -0.430755 -0.428708 -0.418424 -0.413494 -0.409806 -0.401625 -0.391609 -0.385630 -0.382786 -0.369988 -0.369354 -0.360084 -0.355395 -0.346622 -0.339045 -0.331061 -0.320319 -0.316896 -0.305020 -0.297525 -0.286977 -0.263721 -0.257574 -0.255242 -0.245871 -0.232663 -0.223731 -0.210932 -0.182932 -0.072075 -0.062088 -0.033041 -0.025984 0.011712 0.025779 0.056058 0.066858 0.069851 0.090830 0.096826 0.101878 0.104968 0.107784 0.112156 0.118530 0.125370 0.127000 0.128972 0.138302 0.148135 0.154311 0.156009 0.167116 0.170381 0.172327 0.177837 0.183708 0.194182 0.197503 0.205997 0.210154 0.214994 0.222523 0.234000 0.244953 0.250063 0.252907 0.256945 0.264217 0.269089 0.282392 0.289775 0.292996 0.297742 0.312510 0.319744 0.328829 0.333040 0.335239 0.349852 0.351927 0.365156 0.376483 0.379638 0.386143 0.392723 0.399804 0.406160 0.421375 0.436766 0.440055 0.449165 0.456440 0.461633 0.465039 0.468049 0.472924 0.478524 0.484753 0.499452 0.504945 0.508921 0.544720 0.562586 0.570542 0.575403 0.590621 0.599958 0.607281 0.618282 0.638583 0.654756 0.666238 0.693986 0.695868 0.722433 0.725526 0.747149 0.755312 0.773881 0.783654 0.797353 0.811814 0.818672 0.822573 0.830250 0.841623 0.865211 0.884383 0.890902 0.907628 0.913626 0.928853 0.949367 0.970215 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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 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 36 H 1S 2S 37 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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|36 H 1S|2S|37 H 1S|2S 1.13235 0.85941 0.95111 0.88632 1.19357 1.25901 0.99749 0.42852 0.51499 0.22492 1.13254 0.85912 0.97782 0.85582 1.05433 1.02293 1.29710 0.21937 0.35469 0.44807 1.13251 0.85920 0.97120 0.86164 1.31166 1.03529 1.03283 0.45555 0.38568 0.22864 1.13238 0.85935 0.95515 0.89115 1.25649 1.19355 0.99222 0.50502 0.42367 0.20592 1.13254 0.85915 0.97762 0.85050 1.02250 1.05363 1.29854 0.36107 0.22980 0.44894 1.15916 0.83111 0.82243 0.73178 0.94692 1.16635 1.00160 0.11147 0.47990 0.17274 1.15924 0.83124 0.82569 0.77233 1.14810 1.00519 0.94234 0.48741 0.23551 0.18862 1.17425 0.81421 0.73240 0.52934 0.86420 0.88268 0.89830 0.09249 0.07713 0.12659 1.17422 0.81432 0.73066 0.61092 0.87248 0.92301 0.88747 0.17299 0.22393 0.16153 1.17438 0.81416 0.75100 0.37013 0.86496 0.84738 0.86245 -0.00039 0.05415 0.00641 1.17430 0.81415 0.72875 0.64589 0.94171 0.83084 0.88771 0.20954 0.04761 0.15434 1.17432 0.81408 0.73459 0.59959 0.77800 0.93768 0.89606 -0.00550 0.13415 0.06890 1.17440 0.81421 0.74559 0.60552 0.89522 0.85059 0.87813 0.27095 0.21434 0.22012 1.17469 0.81385 0.80968 0.26164 0.87292 0.72338 0.82022 0.10233 0.17159 0.09148 1.17457 0.81406 0.78946 0.26036 0.89407 0.72843 0.84904 0.05643 0.15539 0.03305 1.17424 0.81416 0.72206 0.67425 0.86629 0.91993 0.89934 0.09850 0.20914 0.15776 1.17433 0.81417 0.72698 0.63137 0.83047 0.91781 0.90238 0.03665 0.18409 0.18432 1.17435 0.81412 0.73398 0.57517 0.85350 0.92962 0.81537 0.04196 0.17169 0.04661 1.17471 0.81387 0.81424 0.24617 0.71135 0.82960 0.87094 0.17467 0.08372 0.10665 0.51252 0.23468 0.50978 0.25037 0.50789 0.23954 0.50960 0.24998 0.50867 0.22746 0.50332 0.19849 0.51140 0.26116 0.51133 0.26048 0.48574 0.16751 0.50559 0.25276 0.51339 0.26486 0.50750 0.23767 0.51131 0.26737 0.51273 0.24701 0.46900 0.13969 0.49334 0.20644 0.50091 0.22510 0.47251 0.15012 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 36 37 O O O O O N N 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 H H H H H -0.447685 -0.221807 -0.274197 -0.414903 -0.234296 -0.423476 -0.595675 -0.191590 -0.571551 0.255375 -0.434857 -0.131877 -0.669068 0.158225 0.245146 -0.535688 -0.402562 -0.156372 0.174087 0.252798 0.239846 0.252565 0.240418 0.263867 0.298190 0.227446 0.228189 0.346747 0.241649 0.221749 0.254835 0.221320 0.240263 0.391314 0.300222 0.273987 0.377364 0.00000 -3.88962368e-01 1.05663345e-01 -1.42228772e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9886 0.2686 -3.6151 3.7575 -133.2196 -118.7259 -99.6869 -6.9789 5.7235 7.5231 -16.0088 -1.5151 17.5239 -6.9789 5.7235 7.5231 -79.5260 -2.2232 -37.0899 -10.9536 7.4749 -4.4374 11.6396 3.9758 12.5629 4.0436 -9132.6089 -1561.4426 -821.9786 -15.0426 197.5264 180.2206 -125.3609 148.2829 -107.8229 -1684.3683 -1192.1614 -410.9423 27.1045 84.7292 122.9734 0 -952.4819375 4.515E-9 3.329E-5 -11.9021369,-1.1264335,13.0285704,-5.1886291,4.2553172,5.5932296 C01 [X(C12H18N2O5)] -0.3889624 0.1056633 -1.4222877 @ -0.000048601 -0.000007132 0.000058112 -0.000072148 -0.000013078 0.000002858 0.000012120 -0.000001368 0.000018647 -0.000022675 -0.000041418 -0.000024198 -0.000018563 0.000048477 -0.000005191 -0.000001030 -0.000004287 0.000013248 0.000063536 0.000006990 -0.000015861 0.000059843 -0.000070556 -0.000011295 -0.000021266 -0.000018443 -0.000077875 -0.000040478 0.000105992 0.000083328 0.000027861 -0.000065899 0.000032825 -0.000033834 0.000080122 0.000003587 0.000002169 0.000001983 0.000003867 0.000124314 0.000008625 -0.000085109 -0.000030639 -0.000023487 -0.000051644 0.000042949 0.000038671 0.000032271 -0.000013103 0.000013242 -0.000026494 -0.000076550 -0.000012789 -0.000032240 0.000047246 -0.000042366 0.000063473 0.000004315 0.000008645 0.000008307 -0.000003054 0.000004361 -0.000000715 -0.000008461 0.000005454 0.000000912 -0.000001877 -0.000004596 -0.000011433 -0.000004721 0.000010074 -0.000014324 0.000014533 -0.000015179 0.000006838 -0.000001728 -0.000003027 0.000006281 0.000002185 -0.000001594 0.000002927 0.000009162 -0.000002129 0.000006553 -0.000002185 -0.000008355 -0.000002801 -0.000006662 -0.000003656 -0.000018125 0.000005564 -0.000012203 0.000011088 0.000013110 -0.000004041 0.000000436 -0.000008372 0.000004246 0.000008325 -0.000005928 -0.000000182 -0.000014652 -0.000009660 0.000019380 0.000022814 -0.000003091 -0.000015621 0.000014408 0.000005719 0.000015146 -0.000009148 252.13879999999983 AuxInfo=1/0/N:13,17,16,9,11,10,8,18,12,15,19,14,7,6,3,4,5,1,2/CRV:1.3,6.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:37OO1O1OO1NNCCC3CCC3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s10;s1s2s12;s3s6;s15;s16;s7s17;s4s5s18;s8;s9;s9;s11;s11;s12;s13;s13;s6;s16;s16;s17;s17;s18;s1;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000108105 EM64L-G09RevD.01 31-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C12H18N2O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.13879999999983 0 1 AuxInfo=1/0/N:13,17,16,9,11,10,8,18,12,15,19,14,7,6,3,4,5,1,2/CRV:1.3,6.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:37OO1O1OO1NNCCC3CCC3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s10;s1s2s12;s3s6;s15;s16;s7s17;s4s5s18;s8;s9;s9;s11;s11;s12;s13;s13;s6;s16;s16;s17;s17;s18;s1;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18970.inp" -scrdir="/scratch/" chk=000108105-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 000108105 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 16 16 16 16 16 14 14 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 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 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 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 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| 0.000177 0.000054 0.094504 0.028434 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.389829e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1411.5339417248 226 528 226 72 72 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 37 37 37 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 0 0 252.13879999999983 AuxInfo=1/0/N:13,17,16,9,11,10,8,18,12,15,19,14,7,6,3,4,5,1,2/CRV:1.3,6.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:37OO1O1OO1NNCCC3CCC3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s10;s1s2s12;s3s6;s15;s16;s7s17;s4s5s18;s8;s9;s9;s11;s11;s12;s13;s13;s6;s16;s16;s17;s17;s18;s1;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.323202 0.000000 4.803881 5.168177 0.000000 6.821933 8.717468 5.588431 0.000000 7.983455 9.738167 6.155393 2.320571 0.000000 2.617617 3.665070 2.318077 5.312202 6.171067 0.000000 8.603225 9.883179 5.194253 3.593628 2.805698 6.248985 0.000000 3.636310 3.669883 4.304350 7.637516 7.773643 3.087196 8.101400 0.000000 3.786145 3.552181 5.759751 8.776581 8.989599 4.245393 9.571856 1.578597 0.000000 4.888820 4.554493 5.554722 8.932738 8.820937 4.574114 9.173064 1.494227 1.495068 0.000000 3.522132 3.069665 3.284645 7.598259 7.971184 2.530058 7.836717 1.525623 2.697355 2.623592 0.000000 2.438634 2.462450 2.807799 6.776748 7.581870 1.469908 7.490932 2.585859 3.545939 3.950773 1.564595 0.000000 6.225584 5.743000 6.345024 9.841306 9.470470 5.712013 9.705247 2.727097 2.729186 1.342266 3.633892 5.103786 0.000000 1.406638 1.246628 4.252093 7.485910 8.499655 2.478411 8.724434 3.085025 3.359092 4.284434 2.527895 1.522887 5.557851 0.000000 3.954696 4.852887 1.271991 4.696194 5.445402 1.383098 5.051267 3.956186 5.335061 5.355593 3.252893 2.480784 6.311227 3.745097 0.000000 4.715116 6.086434 2.465206 3.178827 4.068100 2.469653 3.926715 5.032314 6.366450 6.411987 4.633561 3.849609 7.344745 4.893906 1.532911 0.000000 6.128226 7.343665 2.921601 3.227454 3.318072 3.708491 2.545882 5.726015 7.186687 6.933996 5.391259 4.957885 7.646210 6.184481 2.541606 1.545453 0.000000 7.283331 8.696040 4.339392 2.428492 2.472922 5.054751 1.468030 7.209278 8.620663 8.415651 6.930909 6.386128 9.118608 7.508933 3.940189 2.622816 1.568267 0.000000 7.313128 9.032196 5.324810 1.399784 1.250828 5.432697 2.410350 7.451801 8.717950 8.639108 7.442718 6.869084 9.394691 7.795900 4.613764 3.135682 2.533088 1.524980 0.000000 3.653054 4.309497 4.155182 6.737646 6.774732 2.804835 7.330209 1.099401 2.279172 2.216056 2.215836 2.864760 3.302407 3.466850 3.577764 4.377054 5.017004 6.424928 6.527594 0.000000 3.878011 4.121543 6.403267 8.711702 8.904767 4.649696 9.804979 2.306534 1.096686 2.242658 3.594009 4.203667 3.331053 3.839652 5.795179 6.624733 7.477189 8.814827 8.721074 2.566911 0.000000 3.735389 2.906871 6.072883 9.430300 9.827516 4.577970 10.283846 2.300519 1.097099 2.239620 2.882370 3.588102 3.320667 3.098826 5.737147 6.896197 7.826757 9.283435 9.456863 3.171105 1.842659 0.000000 3.969890 2.802596 4.040309 8.647028 9.067480 3.455137 8.826637 2.172119 2.813241 2.774998 1.105432 2.180311 3.641433 2.737293 4.187209 5.636062 6.402139 7.946228 8.516242 3.118200 3.851604 2.619464 0.000000 4.393283 4.051862 2.678379 7.402452 7.593672 2.744449 7.158229 2.173352 3.572886 3.087410 1.104906 2.155395 3.805355 3.454170 2.970463 4.351681 4.833960 6.400739 7.075258 2.595702 4.449105 3.877362 1.784317 0.000000 3.190857 2.748113 2.543528 7.126468 8.036907 2.096892 7.587181 3.499119 4.463270 4.744479 2.156547 1.108312 5.778841 2.136533 2.630739 4.088745 5.133677 6.530894 7.213806 3.860731 5.216498 4.353971 2.443307 2.418667 0.000000 6.907604 6.297166 7.410861 10.825332 10.431805 6.679776 10.763995 3.619140 3.186887 2.129579 4.560431 5.996126 1.096581 6.264325 7.358646 8.390751 8.720630 10.179819 10.401353 4.218112 3.633859 3.622893 4.414285 4.829411 6.674552 0.000000 6.811156 6.376823 6.128113 9.746972 9.200120 5.877690 9.221823 3.185768 3.621818 2.131214 3.864731 5.382776 1.096800 6.094852 6.241506 7.236469 7.326688 8.782274 9.159729 3.615177 4.253417 4.240365 3.962867 3.714089 5.953869 1.872036 0.000000 2.158671 3.832462 3.236102 4.957167 5.949967 1.021927 6.459126 3.365328 4.288347 4.839329 3.196987 2.146912 6.053480 2.586059 2.101308 2.623765 3.991660 5.165874 5.259743 2.896468 4.454513 4.676455 4.110226 3.585891 2.919179 6.959849 6.329153 0.000000 4.984706 6.375226 2.904413 3.025314 4.437793 3.016936 4.113930 5.893604 7.160259 7.324181 5.342504 4.316994 8.310269 5.223998 2.144910 1.109233 2.175222 2.737601 3.308439 5.316967 7.422457 7.582541 6.261782 5.113344 4.367440 9.349274 8.233732 3.112187 0.000000 4.375254 6.076499 3.342204 2.806026 3.747498 2.562436 4.371992 4.904248 6.090019 6.273411 4.809129 4.030405 7.269771 4.835186 2.187755 1.105481 2.205649 3.018211 2.969971 4.101092 6.169367 6.694277 5.857895 4.716282 4.516304 8.264686 7.269061 2.292273 1.773080 0.000000 6.514901 7.416259 2.476843 4.175026 4.248828 3.953788 2.737136 5.908730 7.438672 7.069485 5.340157 4.986719 7.698473 6.345135 2.614281 2.155200 1.106538 2.171262 3.468726 5.364650 7.874778 8.000613 6.253611 4.623917 4.952224 8.792485 7.286415 4.474567 2.592335 3.082038 0.000000 6.272279 7.474782 3.325569 3.676236 3.137180 3.895443 2.810447 5.322994 6.780219 6.388371 5.231744 5.083253 6.991668 6.321335 2.929552 2.197395 1.107234 2.194231 2.761105 4.527843 7.023027 7.534510 6.278782 4.646439 5.424214 8.047201 6.621319 4.141008 3.092996 2.497462 1.781187 0.000000 7.353019 8.747008 4.442755 2.473807 3.279153 5.221938 2.119532 7.712644 9.103289 9.007393 7.271885 6.528293 9.790259 7.587799 4.087911 2.788306 2.178350 1.106380 2.138977 7.001791 9.331011 9.669115 8.235667 6.785143 6.538668 10.861192 9.498762 5.339679 2.448372 3.311037 2.525134 3.089693 0.000000 0.994666 2.405297 5.767742 7.568978 8.801196 3.611028 9.541267 4.288407 4.092340 5.373660 4.275419 3.301112 6.707292 1.976034 4.940269 5.655694 7.090525 8.197276 8.150233 4.389022 4.056014 3.874428 4.553891 5.229999 3.970906 7.269423 7.401866 3.111886 5.862072 5.257795 7.497641 7.232518 8.236676 0.000000 8.936010 10.270778 5.734849 3.868462 2.417065 6.626995 1.024472 8.171265 9.608159 9.139341 8.081519 7.875946 9.590462 9.097874 5.523580 4.409423 2.995092 2.103164 2.513603 7.334532 9.775630 10.401435 9.100114 7.406372 8.085799 10.616403 9.077974 6.778599 4.774257 4.676910 3.334404 2.881866 2.974072 9.866950 0.000000 8.859858 9.924449 4.973318 4.449766 3.786871 6.379956 1.022352 8.173309 9.699826 9.206330 7.768937 7.496089 9.669604 8.822873 5.085277 4.199000 2.760346 2.109084 3.342468 7.504561 10.039916 10.365276 8.693011 6.988244 7.472344 10.741749 9.112048 6.741587 4.377148 4.843492 2.526547 3.073172 2.543427 9.824210 1.717702 0.000000 7.100720 9.135066 6.393144 0.996536 2.394432 5.855162 4.315905 7.991187 9.018364 9.238535 8.113802 7.318953 10.154538 7.902646 5.410530 3.939256 4.046577 3.292500 1.966666 7.033407 8.832937 9.711685 9.175825 7.998640 7.773741 11.091775 10.114033 5.359174 3.873826 3.341244 5.057075 4.313964 3.442100 7.774015 4.408620 5.243644 0.000000 C12H18N2O5 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 0 0 252.13879999999983 AuxInfo=1/0/N:13,17,16,9,11,10,8,18,12,15,19,14,7,6,3,4,5,1,2/CRV:1.3,6.3,10.3,11.3,12.3,15.1,17.1,19.1/rA:37OO1O1OO1NNCCC3CCC3C3C3CCCC3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s6s11;s10;s1s2s12;s3s6;s15;s16;s7s17;s4s5s18;s8;s9;s9;s11;s11;s12;s13;s13;s6;s16;s16;s17;s17;s18;s1;s7;s7;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5452089 0.1452710 0.1338884 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= 11325 NPrTT= 57744 LenC2= 9523 LenP2D= 30111. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.15D-03 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 215 215 215 215 215 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -951.985161433376 -951.733509763493 0.251651669883 -952.248704843778 -0.515195080285 -952.288751595760 -0.040046751982 -952.468663583024 -0.179911987264 -952.479626136662 -0.010962553637 -952.481442146364 -0.001816009702 -952.481779785813 -0.000337639450 -952.481795526662 -0.000015740849 -952.481942555710 -0.000147029048 -952.481940069670 0.000002486039 -952.481943265488 -0.000003195817 -952.481943261519 0.000000003969 -952.481943293099 -0.000000031580 -952.481943295869 -0.000000002770 -952.481943296202 -0.000000000332 -952.481943296281 -0.000000000079 -952.481943296227 0.000000000054 -952.481943296 18 9.480620418001e+02 -5.050535312738e+03 1.738457385917e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023094. IVT= 174940 IEndB= 174940 NGot= 939524096 MDV= 610349431 LenX= 610349431 LenY= 610297914 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= 25651 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 939523496 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334859102. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.11D-14 1.00D-09 XBig12= 2.05D+02 5.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.11D-14 1.00D-09 XBig12= 9.42D+01 3.92D+00. 111 vectors produced by pass 2 Test12= 1.11D-14 1.00D-09 XBig12= 2.00D-01 7.88D-02. 111 vectors produced by pass 3 Test12= 1.11D-14 1.00D-09 XBig12= 1.25D-04 9.09D-04. 73 vectors produced by pass 4 Test12= 1.11D-14 1.00D-09 XBig12= 1.48D-08 1.42D-05. 5 vectors produced by pass 5 Test12= 1.11D-14 1.00D-09 XBig12= 1.51D-12 1.43D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.00D-09 XBig12= 4.39D-16 1.29D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 524 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 159.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 180.241 1.051 158.709 3.349 13.486 139.108 260.211 10.192 276.079 -3.647 29.178 260.080 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2550.400S 2017-07-31T19:25:14.000+02:00 -18.83564 -18.82400 -18.78709 -18.77887 -18.73918 -14.03743 -13.97822 -10.05955 -10.04667 -10.00833 -9.97289 -9.95560 -9.92179 -9.92134 -9.91763 -9.91437 -9.90940 -9.90932 -9.89938 -1.03923 -1.02928 -0.95980 -0.95343 -0.94903 -0.85905 -0.81693 -0.79701 -0.73494 -0.71201 -0.66111 -0.65189 -0.63573 -0.59799 -0.57436 -0.54729 -0.53197 -0.52616 -0.49747 -0.48602 -0.48165 -0.45025 -0.44060 -0.43478 -0.43076 -0.42871 -0.41842 -0.41350 -0.40981 -0.40163 -0.39161 -0.38563 -0.38279 -0.36999 -0.36936 -0.36008 -0.35540 -0.34662 -0.33905 -0.33106 -0.32032 -0.31690 -0.30502 -0.29753 -0.28698 -0.26371 -0.25758 -0.25524 -0.24587 -0.23266 -0.22373 -0.21093 -0.18294 -0.07209 -0.06209 -0.03304 -0.02598 0.01171 0.02577 0.05605 0.06685 0.06985 0.09081 0.09682 0.10188 0.10496 0.10778 0.11215 0.11853 0.12536 0.12699 0.12897 0.13830 0.14812 0.15431 0.15601 0.16712 0.17038 0.17231 0.17783 0.18370 0.19418 0.19750 0.20599 0.21014 0.21499 0.22252 0.23400 0.24495 0.25007 0.25289 0.25694 0.26421 0.26908 0.28238 0.28975 0.29300 0.29773 0.31251 0.31971 0.32881 0.33304 0.33525 0.34984 0.35192 0.36515 0.37647 0.37962 0.38613 0.39271 0.39982 0.40616 0.42135 0.43676 0.44005 0.44915 0.45641 0.46164 0.46504 0.46801 0.47290 0.47852 0.48475 0.49945 0.50495 0.50892 0.54470 0.56259 0.57054 0.57541 0.59062 0.59995 0.60729 0.61827 0.63855 0.65474 0.66623 0.69397 0.69587 0.72242 0.72553 0.74717 0.75532 0.77386 0.78366 0.79737 0.81184 0.81865 0.82257 0.83026 0.84161 0.86522 0.88438 0.89090 0.90763 0.91362 0.92885 0.94936 0.97022 0.97333 0.98683 0.99918 1.01024 1.02634 1.04846 1.05653 1.07429 1.11646 1.12033 1.13117 1.17174 1.18161 1.18551 1.18960 1.21041 1.23831 1.26242 1.29682 1.31220 1.36657 1.39173 1.47148 1.49809 1.61496 1.63448 1.69152 1.70051 1.72084 22.34228 22.37088 22.42581 22.45156 22.56971 22.57267 22.58060 22.62758 22.63820 22.66093 22.66278 22.69794 31.48278 31.50127 41.44081 41.44656 41.52317 41.52442 41.56435 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 36 37 O O O O O N N 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 H H H H H -0.447664 -0.221822 -0.274156 -0.414913 -0.234271 -0.423301 -0.595629 -0.191772 -0.571448 0.255325 -0.434578 -0.132151 -0.669057 0.158285 0.244998 -0.535703 -0.402727 -0.156334 0.174041 0.252878 0.239812 0.252538 0.240371 0.263873 0.298200 0.227433 0.228195 0.346741 0.241656 0.221778 0.254877 0.221377 0.240264 0.391310 0.300221 0.273985 0.377368 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 O O O O O N N C C C C C C C C C C C C -0.056354 -0.221822 -0.274156 -0.037544 -0.234271 -0.076560 -0.021423 0.061106 -0.079099 0.255325 0.069666 0.166049 -0.213428 0.158285 0.244998 -0.072269 0.073527 0.083930 0.174041 0.00000 -3.37086793e-01 -6.34136432e-01 -1.29201574e+00 1.80240725e+02 1.05113169e+00 1.58708550e+02 3.34923459e+00 1.34861543e+01 1.39108238e+02 -4.9967 -1.7819 -0.0006 -0.0006 -0.0003 7.4378 15.0062 17.8268 33.7695 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.8469 17.7286 33.7561 38.9992 47.5763 50.0216 60.0221 78.7434 92.6684 99.4753 136.5434 159.3956 169.1259 195.0288 209.9074 242.7377 281.1332 289.5226 295.0110 331.6401 333.1278 361.9764 385.4953 408.3602 476.9911 503.4901 524.4763 530.3898 561.8949 594.5616 603.3241 611.5063 621.0608 640.7591 652.2238 686.7146 695.6292 713.9674 718.8204 764.7781 799.0086 820.4270 838.2515 894.8757 917.2712 930.6235 938.3491 946.3552 986.1666 990.9463 1028.9683 1030.3734 1047.3402 1052.3402 1057.1181 1085.7187 1098.0064 1113.1518 1119.1504 1127.1250 1148.3128 1151.4981 1179.4656 1205.2271 1217.4907 1233.6540 1257.4051 1262.4121 1280.2529 1300.9728 1310.4314 1320.5863 1324.7439 1352.5332 1361.2799 1398.7048 1420.8479 1438.1758 1447.3855 1459.4988 1468.1008 1472.5648 1605.3477 1613.6183 1672.8338 1676.2582 1800.6327 2981.8187 2992.1336 3002.1789 3011.6822 3015.1631 3039.5174 3066.3470 3067.3755 3069.6064 3082.8066 3083.4495 3166.1958 3185.7569 3473.6933 3500.8846 3526.4571 3549.6974 3610.7044 5.5610 6.2386 6.6887 3.7481 5.2363 5.8845 6.7875 5.0437 4.1285 4.6676 4.2315 3.2160 3.6814 3.7274 4.2959 1.3501 4.2846 4.0199 3.3474 3.3069 2.7797 2.0687 4.2614 2.9563 3.3793 2.5348 3.4134 3.3713 1.5958 2.0330 1.8295 1.3934 1.5518 1.9293 1.2056 3.5615 3.4961 2.8958 4.3288 2.6996 3.2662 1.8669 1.4622 2.2305 2.4276 1.3143 2.9338 3.7794 2.4421 1.4979 2.2623 2.4684 1.5679 2.6854 2.6263 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