Gaussian 09 GINC-KIMIK2030 CBGUSER 000261219 EM64L-G09RevD.01 8-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 182.11519999999996 0 1 AuxInfo=1/0/N:14,12,11,8,10,7,6,9,13,3,5,4,1,2/CRV:9.3,11.2,13.1,14.1/rA:29O1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;;;s6s7;s3s6;s7s9;s6;s7s11;s1s3s4;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17036.inp" -scrdir="/scratch/" chk=000261219.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261219 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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 1 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 14 14 14 13 5 9 13 26 5 13 14 8 9 11 15 8 10 12 16 17 18 10 19 20 21 12 22 23 24 25 27 28 29 1.2185 1.1943 1.4855 1.3842 1.0191 1.3478 1.471 1.4903 1.5539 1.5682 1.5544 1.0951 1.5567 1.5535 1.5556 1.0955 1.097 1.0951 1.5601 1.1183 1.1006 1.0997 1.5537 1.0996 1.1006 1.1 1.099 1.1065 1.1034 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 5 5 13 2 8 8 8 9 9 11 8 8 8 10 10 12 6 6 6 7 7 17 3 3 3 6 6 10 7 7 7 9 9 20 6 6 6 12 12 22 7 7 7 11 11 24 1 1 3 4 4 4 27 27 28 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 26 26 13 14 14 4 9 11 15 11 15 15 10 12 16 12 16 16 7 17 18 17 18 18 6 10 19 10 19 19 9 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 3 4 4 27 28 29 28 29 29 120.3096 117.4977 122.1241 120.805 122.9859 116.2075 118.6192 102.1574 101.6216 116.3177 106.4285 114.3104 114.432 101.7326 101.6163 115.9114 108.1708 113.886 114.122 93.9593 113.5095 114.3955 113.6383 114.0572 107.1395 110.4308 111.5518 108.7786 103.252 111.4659 111.3115 103.1529 111.3281 112.398 112.5932 111.3272 106.1967 103.3943 112.3701 110.826 112.2208 111.5216 106.6153 103.3969 111.1183 112.1067 111.4878 112.0628 106.7703 124.483 118.6064 116.9075 110.7061 110.2191 110.3483 108.7362 108.2898 108.4776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 13 13 13 26 26 26 9 9 26 26 13 14 5 5 14 14 5 5 5 13 13 13 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 10 10 10 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 10 10 10 16 16 16 3 3 3 6 6 6 19 19 19 6 6 6 22 22 22 23 23 23 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 5 5 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 6 10 19 6 10 19 1 4 1 4 2 2 1 3 1 3 27 28 29 27 28 29 7 17 18 7 17 18 7 17 18 3 10 19 3 10 19 3 10 19 12 22 23 12 22 23 12 22 23 6 17 18 6 17 18 6 17 18 9 20 21 9 20 21 9 20 21 11 24 25 11 24 25 11 24 25 7 20 21 7 20 21 7 20 21 7 24 25 7 24 25 7 24 25 -127.8814 117.9053 -5.2573 55.0658 -59.1474 177.69 2.0281 -178.6223 178.9411 -1.7094 179.4901 -0.0333 -175.5549 5.0558 3.9995 -175.3897 161.2402 40.8983 -78.8915 -18.3036 -138.6455 101.5647 -54.3024 -172.2337 64.3877 55.5542 -62.377 174.2444 -179.4985 62.5703 -60.8083 -86.3831 32.9873 152.579 167.4546 -73.1751 46.4166 40.1269 159.4973 -80.911 -35.5411 -156.7655 84.0661 71.0058 -50.2186 -169.3871 -161.739 77.0366 -42.1318 56.2231 174.048 -62.7437 -55.3605 62.4645 -174.3272 -179.6744 -61.8494 61.3589 -37.3477 83.6353 -157.3658 69.188 -169.829 -50.8301 -162.804 -41.821 77.1779 35.0364 -84.6763 155.9345 -71.5801 168.7072 49.3181 160.5468 40.8341 -78.5551 121.2336 1.1149 -118.0155 2.6398 -117.4789 123.3907 -117.0582 122.8231 3.6927 0.2556 119.7145 -120.6723 121.5808 -118.9603 0.6529 -118.8727 0.5862 120.1994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6013 LenP2D= 20404. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.25D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00169 0.00256 0.00654 0.00816 0.00863 0.01104 0.01534 0.01995 0.02140 0.02505 0.02727 0.03230 0.03594 0.03984 0.04113 0.04370 0.04401 0.04672 0.04927 0.05032 0.05147 0.05216 0.05446 0.05622 0.05809 0.06153 0.06730 0.06780 0.06829 0.07210 0.07289 0.07346 0.07454 0.07814 0.08993 0.09855 0.10258 0.11367 0.13138 0.15294 0.15720 0.15978 0.16235 0.16724 0.21234 0.22254 0.23021 0.23870 0.24123 0.24578 0.24874 0.25264 0.25629 0.27148 0.27223 0.27402 0.31408 0.31910 0.32066 0.33135 0.33298 0.33451 0.33589 0.33625 0.33688 0.33727 0.33761 0.33821 0.34049 0.34087 0.34207 0.34291 0.34508 0.38885 0.44052 0.45663 0.51230 0.52316 0.73558 0.96223 RFO step: Lambda=-1.34565069D-08. 1 2 0.00020812 0.00000003 0.00000003 0.00000002 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 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 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.38484 2.42153 2.78659 2.58366 1.93680 2.62677 2.76886 2.78102 2.93953 2.96107 2.94649 2.08069 2.94387 2.94410 2.94479 2.08273 2.08694 2.08946 2.97114 2.08535 2.09212 2.08545 2.97561 2.08835 2.08732 2.08821 2.08813 2.07674 2.08573 2.08559 2.12552 2.10939 2.04793 2.04099 2.13255 2.10965 1.99546 1.78142 1.77556 2.05041 1.86872 1.96917 1.99407 1.76947 1.77472 2.03054 1.89245 1.98138 1.99137 1.64633 1.97301 1.98382 1.97571 1.97982 1.89769 1.98451 1.93968 1.86392 1.79342 1.91835 1.96631 1.80691 1.93214 1.96530 1.93249 1.95661 1.87147 1.80291 1.95131 1.92728 1.96792 1.94204 1.87329 1.79712 1.93339 1.95102 1.94193 1.96555 1.87571 2.20647 2.08876 1.98790 1.87235 1.91936 1.91995 1.93252 1.93338 1.88661 -1.56896 2.70088 0.54994 1.54325 -0.47010 -2.62104 -0.01508 3.13802 -3.12828 0.02482 -3.14125 0.00004 3.13251 -0.01974 -0.00878 3.12215 -3.13565 1.04463 -1.03137 0.00562 -2.09728 2.10991 -0.96301 -3.01351 1.09552 0.96640 -1.08410 3.02494 -3.12618 1.10651 -1.06765 -1.50464 0.59339 2.69028 2.92066 -1.26450 0.83239 0.71208 2.81011 -1.37619 -0.60589 -2.72658 1.47219 1.25615 -0.86454 -2.94896 -2.83332 1.32917 -0.75525 0.97610 3.02438 -1.08571 -0.97471 1.07357 -3.03652 3.13407 -1.10084 1.07226 -0.63385 1.43761 -2.75083 1.22578 -2.98595 -0.89120 -2.82496 -0.75350 1.34125 0.62206 -1.45555 2.73623 -1.23394 2.97164 0.88023 2.82249 0.74488 -1.34653 2.15421 0.08299 -2.00616 0.02550 -2.04572 2.14832 -2.03792 2.17404 0.08489 -0.01024 2.06142 -2.11448 2.09921 -2.11232 -0.00504 -2.07808 -0.00642 2.10087 0.00000 0.00003 0.00002 -0.00001 0.00000 -0.00006 0.00003 0.00002 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 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00022 0.00019 0.00010 0.00019 0.00017 0.00012 0.00021 0.00019 0.00015 0.00017 0.00017 0.00014 0.00016 0.00017 0.00011 0.00013 0.00014 -0.00025 -0.00037 -0.00035 -0.00016 -0.00028 -0.00026 -0.00027 -0.00040 -0.00038 -0.00017 -0.00021 -0.00023 -0.00022 -0.00026 -0.00028 -0.00023 -0.00027 -0.00029 2.38485 2.42159 2.78665 2.58364 1.93680 2.62660 2.76893 2.78107 2.93954 2.96102 2.94650 2.08068 2.94385 2.94414 2.94478 2.08273 2.08695 2.08947 2.97113 2.08534 2.09211 2.08546 2.97562 2.08836 2.08731 2.08821 2.08813 2.07674 2.08574 2.08556 2.12550 2.10938 2.04795 2.04101 2.13259 2.10958 1.99551 1.78140 1.77559 2.05041 1.86873 1.96916 1.99407 1.76948 1.77469 2.03052 1.89245 1.98140 1.99137 1.64633 1.97302 1.98381 1.97572 1.97983 1.89767 1.98443 1.93969 1.86389 1.79342 1.91844 1.96632 1.80691 1.93223 1.96522 1.93253 1.95659 1.87145 1.80290 1.95128 1.92732 1.96790 1.94207 1.87329 1.79712 1.93336 1.95106 1.94192 1.96556 1.87570 2.20651 2.08872 1.98790 1.87228 1.91929 1.91995 1.93256 1.93342 1.88665 -1.56933 2.70055 0.54961 1.54277 -0.47053 -2.62147 -0.01513 3.13800 -3.12823 0.02490 -3.14137 -0.00014 3.13287 -0.01941 -0.00835 3.12255 -3.13553 1.04478 -1.03124 0.00568 -2.09720 2.10997 -0.96307 -3.01358 1.09547 0.96635 -1.08416 3.02489 -3.12621 1.10646 -1.06767 -1.50448 0.59352 2.69046 2.92079 -1.26439 0.83255 0.71222 2.81022 -1.37602 -0.60574 -2.72638 1.47238 1.25629 -0.86435 -2.94877 -2.83320 1.32935 -0.75507 0.97605 3.02434 -1.08575 -0.97476 1.07353 -3.03656 3.13405 -1.10084 1.07225 -0.63372 1.43783 -2.75063 1.22588 -2.98575 -0.89103 -2.82484 -0.75328 1.34144 0.62220 -1.45539 2.73640 -1.23380 2.97180 0.88040 2.82260 0.74500 -1.34639 2.15397 0.08262 -2.00651 0.02535 -2.04600 2.14806 -2.03820 2.17364 0.08452 -0.01041 2.06121 -2.11471 2.09898 -2.11258 -0.00531 -2.07831 -0.00669 2.10058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000007 0.000947 0.000208 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.819830e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 3 3 3 4 4 4 6 6 6 6 7 7 7 7 8 8 9 9 10 10 11 11 11 12 12 14 14 14 13 5 9 13 26 5 13 14 8 9 11 15 8 10 12 16 17 18 10 19 20 21 12 22 23 24 25 27 28 29 1.262 1.2814 1.4746 1.3672 1.0249 1.39 1.4652 1.4717 1.5555 1.5669 1.5592 1.1011 1.5578 1.558 1.5583 1.1021 1.1044 1.1057 1.5723 1.1035 1.1071 1.1036 1.5746 1.1051 1.1046 1.105 1.105 1.099 1.1037 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 9 9 13 5 5 13 2 8 8 8 9 9 11 8 8 8 10 10 12 6 6 6 7 7 17 3 3 3 6 6 10 7 7 7 9 9 20 6 6 6 12 12 22 7 7 7 11 11 24 1 1 3 4 4 4 27 27 28 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 13 26 26 13 14 14 4 9 11 15 11 15 15 10 12 16 12 16 16 7 17 18 17 18 18 6 10 19 10 19 19 9 20 21 20 21 21 12 22 23 22 23 23 11 24 25 24 25 25 3 4 4 27 28 29 28 29 29 121.7831 120.8591 117.3375 116.9401 122.1859 120.874 114.3312 102.068 101.7321 117.4799 107.07 112.8249 114.2517 101.3831 101.6839 116.3411 108.4292 113.5249 114.0969 94.3275 113.045 113.6644 113.1996 113.4353 108.7296 113.7038 111.1354 106.7949 102.7551 109.9133 112.6611 103.5282 110.7035 112.6033 110.7233 112.1057 107.2276 103.299 111.8019 110.4248 112.7536 111.2706 107.3318 102.9672 110.7749 111.7852 111.2643 112.6178 107.4703 126.4213 119.6769 113.8985 107.2775 109.9712 110.0051 110.725 110.7743 108.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D86 D87 D88 D89 D90 D91 D92 D93 13 13 13 26 26 26 9 9 26 26 13 14 5 5 14 14 5 5 5 13 13 13 9 9 9 11 11 11 15 15 15 8 8 8 11 11 11 15 15 15 8 8 8 9 9 9 15 15 15 10 10 10 12 12 12 16 16 16 8 8 8 12 12 12 16 16 16 8 8 8 10 10 10 16 16 16 3 3 3 6 6 6 19 19 19 6 6 6 22 22 22 23 23 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 9 9 9 9 9 9 13 13 13 13 5 5 13 13 13 13 14 14 14 14 14 14 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 6 10 19 6 10 19 1 4 1 4 2 2 1 3 1 3 27 28 29 27 28 29 7 17 18 7 17 18 7 17 18 3 10 19 3 10 19 3 10 19 12 22 23 12 22 23 12 22 23 6 17 18 6 17 18 6 17 18 9 20 21 9 20 21 9 20 21 11 24 25 11 24 25 11 24 25 7 20 21 7 20 21 7 20 21 7 24 25 7 24 25 7 24 -89.8946 154.7493 31.5092 88.4216 -26.9346 -150.1746 -0.8642 179.7951 -179.237 1.4223 -179.9801 0.0025 179.4796 -1.131 -0.5032 178.8862 -179.6596 59.853 -59.0931 0.3223 -120.1651 120.8888 -55.1765 -172.6614 62.7689 55.3707 -62.1142 173.3161 -179.1171 63.3981 -61.1716 -86.2096 33.9988 154.1414 167.3413 -72.4503 47.6923 40.7991 161.0075 -78.8499 -34.7149 -156.2213 84.35 71.9721 -49.5343 -168.963 -162.3375 76.156 -43.2726 55.9264 173.284 -62.2065 -55.8468 61.5108 -173.9797 179.5692 -63.0732 61.4362 -36.3169 82.3692 -157.6107 70.2318 -171.0821 -51.062 -161.8582 -43.1721 76.8479 35.6413 -83.3971 156.7744 -70.6995 170.2622 50.4337 161.7166 42.6782 -77.1502 123.4273 4.7549 -114.9444 1.4612 -117.2112 123.0895 -116.7642 124.5633 4.864 -0.5866 118.1106 -121.1509 120.2756 -121.0271 -0.2886 -119.065 -0.3677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11519999999996 AuxInfo=1/0/N:14,12,11,8,10,7,6,9,13,3,5,4,1,2/CRV:9.3,11.2,13.1,14.1/rA:29O1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;;;s6s7;s3s6;s7s9;s6;s7s11;s1s3s4;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.501133 0.000000 2.304516 3.984559 0.000000 2.316248 2.187458 2.433726 0.000000 3.533712 1.194283 2.790746 1.347823 0.000000 4.049588 6.212518 2.508478 4.805997 5.062364 0.000000 5.223552 7.130301 3.523234 5.917438 5.993337 2.274208 0.000000 5.140622 6.461322 3.131488 5.457999 5.369508 1.553943 1.556673 0.000000 2.837756 5.468429 1.485510 3.816676 4.274216 1.568219 2.439340 2.429089 0.000000 3.950581 6.161509 2.518586 4.755087 5.007239 2.452523 1.553539 2.412515 1.560091 0.000000 4.877978 7.686728 3.820385 6.106227 6.517121 1.554418 2.440068 2.409177 2.500871 2.968784 0.000000 5.585717 8.212187 4.331777 6.738453 7.035084 2.439068 1.555637 2.412147 2.937098 2.518097 1.553682 0.000000 1.218502 3.534189 1.384250 1.471009 2.451776 3.633965 4.775672 4.484722 2.489663 3.571940 4.782946 5.423418 0.000000 2.727009 2.738700 3.767694 1.490343 2.494989 6.037400 7.245828 6.851835 5.003312 5.995997 7.213934 7.935687 2.514227 0.000000 4.086398 5.957439 2.692352 4.637743 4.877858 1.095111 3.321633 2.263390 2.252241 3.433606 2.241347 3.427047 3.630475 5.797993 0.000000 6.124260 7.674320 4.352939 6.654704 6.592924 3.319671 1.095482 2.261345 3.427967 2.234234 3.423303 2.238976 5.615271 8.017839 4.321121 0.000000 6.118057 7.283252 4.142501 6.402216 6.242377 2.231183 2.235195 1.097011 3.436425 3.422250 2.687258 2.692769 5.475153 7.791538 2.683569 2.678301 0.000000 5.149654 5.688772 2.908151 5.000631 4.672865 2.240439 2.238788 1.095057 2.735369 2.701493 3.422535 3.423374 4.279067 6.462625 2.685522 2.680571 1.763696 0.000000 2.377380 5.945708 2.127624 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 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 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 182.11519999999996 AuxInfo=1/0/N:14,12,11,8,10,7,6,9,13,3,5,4,1,2/CRV:9.3,11.2,13.1,14.1/rA:29O1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;;;s6s7;s3s6;s7s9;s6;s7s11;s1s3s4;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.602748 0.000000 2.347502 3.929639 0.000000 2.360200 2.245430 2.374711 0.000000 3.585040 1.281419 2.649000 1.390025 0.000000 3.617877 6.184485 2.547053 4.609527 4.945840 0.000000 5.334725 7.015639 3.546051 5.889004 5.806395 2.283025 0.000000 4.873798 6.375801 3.168655 5.280338 5.208210 1.555530 1.557826 0.000000 2.902988 5.396482 1.474599 3.770651 4.115097 1.566933 2.458699 2.427785 0.000000 4.362193 6.040498 2.513638 4.835250 4.812613 2.452577 1.557950 2.410822 1.572259 0.000000 4.545191 7.663395 3.850039 5.961502 6.402758 1.559217 2.451327 2.416025 2.514117 2.969847 0.000000 5.597438 8.146415 4.367402 6.698911 6.887727 2.457671 1.558314 2.416278 2.973588 2.527954 1.574625 0.000000 1.262005 3.575685 1.367213 1.465218 2.434032 3.373666 4.807576 4.303112 2.483442 3.769737 4.597961 5.412725 0.000000 2.850124 2.703006 3.743228 1.471651 2.505436 5.793170 7.271658 6.615435 5.030663 6.207063 7.063190 7.955881 2.554531 0.000000 3.274793 5.971236 2.733163 4.317092 4.803560 1.101053 3.340509 2.283117 2.237436 3.435911 2.248064 3.452836 3.170839 5.336617 0.000000 6.332394 7.521575 4.371159 6.654578 6.381643 3.336061 1.102134 2.272703 3.448204 2.238892 3.446138 2.246211 5.698060 8.084464 4.349839 0.000000 5.709415 7.218140 4.191021 6.176980 6.104107 2.232537 2.236492 1.104362 3.439590 3.425495 2.687863 2.685204 5.227242 7.454875 2.706922 2.694016 0.000000 4.896133 5.561539 2.926760 4.792610 4.479694 2.241190 2.240422 1.105694 2.714414 2.688905 3.434086 3.433337 4.085977 6.171697 2.704225 2.688821 1.796208 0.000000 2.554365 5.886874 2.081484 4.004315 4.630077 2.202481 3.209209 3.372643 1.103522 2.242029 2.641698 3.285915 2.586756 5.061497 2.704736 4.217081 4.289365 3.792627 0.000000 4.682752 5.428728 2.520703 4.604731 4.290071 3.192335 2.207361 2.842173 2.220261 1.107105 3.983177 3.499498 3.833955 6.036674 4.046494 2.505150 3.875802 2.685969 3.002299 0.000000 4.749977 6.722256 3.235727 5.438764 5.513959 3.245368 2.228611 3.389633 2.235119 1.103572 3.351337 2.730336 4.327312 6.728607 4.239436 2.730715 4.319640 3.777912 2.414272 1.779677 0.000000 4.234144 7.888318 4.022631 5.991174 6.623325 2.220887 3.230434 3.384987 2.684139 3.329351 1.105108 2.246500 4.545862 6.961973 2.726404 4.239173 3.775619 4.316342 2.335686 4.398278 3.434464 0.000000 5.206806 8.343177 4.690057 6.655243 7.117730 2.203013 3.207791 2.862291 3.484415 3.988445 1.104561 2.227425 5.337287 7.684460 2.512243 4.079215 2.707888 3.895285 3.634808 4.946622 4.424494 1.780056 0.000000 6.573064 9.003803 5.327937 7.638227 7.767692 3.206767 2.207035 2.857602 3.991751 3.497069 2.227697 1.105031 6.385246 8.901977 4.081061 2.512464 2.698035 3.888986 4.356059 4.357145 3.725239 2.992395 2.376101 0.000000 5.865959 8.606365 4.771767 7.094881 7.339227 3.241232 2.219786 3.387211 3.333514 2.713222 2.244715 1.104989 5.768503 8.318264 4.246310 2.730287 3.773435 4.318180 3.370307 3.714634 2.448114 2.427010 2.987130 1.781921 0.000000 3.225291 3.400267 1.024911 2.469204 2.164706 3.111446 3.654915 3.253990 2.185245 2.686023 4.493608 4.772613 2.051031 3.939535 3.352192 4.273275 4.271534 2.689544 2.980171 2.271889 3.510239 4.828834 5.307392 5.659808 5.229259 0.000000 2.330586 3.769413 3.907160 2.081862 3.376076 5.680244 7.347533 6.722772 4.975053 6.298875 6.792109 7.823197 2.558418 1.098963 5.161845 8.253982 7.534556 6.450362 4.797297 6.314595 6.736511 6.548063 7.373903 8.780045 8.133601 4.361569 0.000000 3.608887 2.705540 4.361643 2.119790 2.817345 6.621873 7.898476 7.386283 5.675871 6.701306 7.865199 8.645904 3.275871 1.103723 6.277277 8.650575 8.289790 6.901617 5.660385 6.424075 7.120627 7.720152 8.567101 9.633747 8.918376 4.451097 1.812294 0.000000 3.611627 2.696077 4.374827 2.120159 2.812888 6.234818 7.802486 6.961177 5.688182 6.882959 7.581810 8.528312 3.280516 1.103648 5.646321 8.593296 7.699881 6.432778 5.839673 6.679318 7.517851 7.579104 8.093328 9.405435 9.000444 4.458838 1.812770 1.786873 0.000000 1.6216890 0.3373374 0.3044740 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 6555 NPrTT= 33235 LenC2= 6025 LenP2D= 20431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.29D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -665.379931921837 -665.459425855642 -0.079493933805 -665.548037639918 -0.088611784276 -664.881769629324 0.666268010594 -665.696264020617 -0.814494391293 -665.721465403807 -0.025201383191 -665.745377058444 -0.023911654636 -665.746073362956 -0.000696304513 -665.746102766968 -0.000029404011 -665.746106018275 -0.000003251307 -665.746368768712 -0.000262750437 -665.746368818050 -0.000000049338 -665.746368895644 -0.000000077594 -665.746369083860 -0.000000188215 -665.746369131185 -0.000000047325 -665.746369133124 -0.000000001939 -665.746369133191 -0.000000000067 -665.746369133206 -0.000000000015 -665.746369133 18 6.631805250848e+02 -3.401912205564e+03 1.148875014941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.06429148e+00 2.69435567e-02 8.17512084e-02 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 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003195858 0.058168821 0.019406323 0.114373751 -0.040314761 -0.012097435 0.005694728 0.011935917 0.002519345 0.006068435 0.043215184 0.016209859 -0.125360245 0.007939714 -0.001034435 -0.002744645 0.003773109 -0.001814270 -0.000967447 -0.000879444 -0.000727251 -0.002161184 0.005227576 0.000357925 0.008534257 -0.002199483 0.006958932 -0.007508045 0.001810065 -0.002929038 0.001294109 -0.001196103 0.006112031 -0.004530975 -0.001008460 -0.005084264 -0.005523947 -0.061800344 -0.020146871 0.005872388 0.003524008 -0.001160920 0.003646339 0.000805629 0.002956178 -0.002122567 -0.000992636 -0.003674988 -0.004453170 -0.001246539 0.002790610 0.006086406 -0.002497612 -0.004384300 0.004170959 -0.011420208 -0.002656175 0.003760387 -0.002893978 0.000256557 -0.002012062 0.002799457 -0.000829034 0.002304046 0.002855719 0.001411167 -0.001160518 -0.002323223 0.001720205 -0.002671837 -0.002340462 0.000047185 -0.000165073 0.003249406 -0.002707967 0.007455013 -0.001892921 -0.000820401 -0.004224719 -0.007312396 -0.000926587 -0.001252241 -0.003369632 -0.000467471 0.000793715 -0.001616404 0.000715089 0.125360245 0.021952046 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -665.765902715354 -665.766048907555 -0.000146192201 -665.766043436029 0.000005471525 -665.766050030399 -0.000006594370 -665.766353886617 -0.000303856218 -665.766353129285 0.000000757332 -665.766354201504 -0.000001072219 -665.766354254026 -0.000000052522 -665.766354419695 -0.000000165669 -665.766354429543 -0.000000009847 -665.766354429741 -0.000000000198 -665.766354429809 -0.000000000068 -665.766354429794 0.000000000015 -665.766354430 13 6.626627149390e+02 -3.399733915131e+03 1.148115799532e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=108247748. IVT= 107348 IEndB= 107348 NGot= 939524096 MDV= 833776369 LenX= 833776369 LenY= 833747028 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.798890 -18.755188 -14.128813 -14.087876 -14.036620 -10.046028 -9.946241 -9.940381 -9.908114 -9.905762 -9.904932 -9.896562 -9.895578 -9.895509 -1.062752 -0.980914 -0.889728 -0.859891 -0.794053 -0.699613 -0.680052 -0.662263 -0.637133 -0.618277 -0.556260 -0.543483 -0.508037 -0.493414 -0.480473 -0.464490 -0.452296 -0.451455 -0.431687 -0.427686 -0.387934 -0.385547 -0.378213 -0.373939 -0.362138 -0.357105 -0.348123 -0.329517 -0.323145 -0.309353 -0.306585 -0.299302 -0.290751 -0.278081 -0.273463 -0.253264 -0.239894 -0.224677 -0.203994 -0.119131 -0.009729 0.059553 0.068467 0.075543 0.091089 0.093687 0.100441 0.109078 0.112562 0.115101 0.121949 0.123886 0.128036 0.132499 0.153573 0.160851 0.164214 0.171141 0.172058 0.177830 0.187375 0.199152 0.201867 0.212877 0.215955 0.219179 0.225605 0.239458 0.266620 0.271091 0.277985 0.281790 0.287323 0.289072 0.294894 0.309699 0.312554 0.325896 0.345068 0.350415 0.367467 0.374548 0.398018 0.409334 0.417143 0.423012 0.426976 0.438810 0.442499 0.451643 0.464089 0.467419 0.470683 0.491169 0.496540 0.510951 0.532706 0.540145 0.559670 0.582126 0.600393 0.610174 0.617786 0.644678 0.651080 0.710567 0.721272 0.736459 0.783808 0.790690 0.823369 0.837645 0.861528 0.886377 0.922658 0.930550 0.962444 0.986630 1.005145 1.009216 1.017744 1.035462 1.066379 1.066959 1.093248 1.111497 1.114274 1.138831 1.158594 1.178979 1.188775 1.211867 1.220758 1.239595 1.283677 1.346235 1.375067 1.426887 1.456365 1.556529 1.670356 1.671773 22.358452 22.459309 22.536811 22.582923 22.597665 22.625685 22.657540 22.668089 22.677461 31.296091 31.442192 31.506004 41.487899 41.535926 29.116912 29.117616 22.049003 22.044109 22.044523 15.959165 15.959539 15.956810 15.959015 15.958044 15.957063 15.957107 15.958907 15.957578 2.444756 2.423454 2.405386 1.985074 1.365421 1.714588 1.712879 1.489116 1.482003 1.803404 1.489038 1.564348 1.375711 1.532845 1.594720 1.405442 1.722821 1.364736 1.064223 1.149396 1.261388 1.797167 1.418134 1.523997 1.860575 1.103539 1.944892 1.252927 1.279466 1.228856 1.303935 1.322517 1.298188 1.334058 1.326120 2.145824 2.393940 1.898310 2.552771 2.503626 2.341896 1.390940 1.813377 1.574997 1.588790 1.469982 1.609260 1.215979 1.343660 1.137841 1.357433 1.462595 1.482989 1.686898 1.529120 1.271943 1.215774 1.181036 1.514981 1.279024 1.428680 1.557276 1.651885 1.701039 1.401917 1.565085 1.329256 1.588761 1.905063 1.869776 1.578010 1.373719 1.329215 1.343290 1.664817 1.539087 2.485723 1.618159 2.283393 1.690636 1.719169 1.340970 1.791717 1.565011 2.021264 2.218895 2.623858 2.698384 2.354000 2.917394 2.313367 2.048588 2.131849 2.016318 3.171084 2.004611 2.050570 2.003830 1.924373 2.235702 2.187962 2.036426 1.673343 1.791848 2.021024 2.342807 2.524501 2.396144 2.322202 2.573768 2.920176 2.797366 2.858765 2.913514 2.989713 2.877820 2.685254 2.879905 2.937127 3.110900 3.010402 2.806214 2.671053 2.989445 2.729817 2.630986 2.827172 2.845673 2.846596 3.148182 2.804957 2.820508 2.820693 2.722172 3.004914 2.947659 3.834642 3.143926 2.913307 3.673113 5.121884 4.990774 57.396550 57.420156 57.393969 57.416162 57.414494 57.414647 57.383022 57.367836 57.371690 80.087430 80.063565 80.073830 105.845170 105.845175 6.626627149390D+02 PT2717.200S Thu Mar 8 21:53:57 2018 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 O O N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.248214 -0.211516 -0.407179 -0.170370 0.024955 -0.183808 -0.122712 -0.521758 -0.050557 -0.519028 -0.480525 -0.463994 0.318357 -0.647854 0.260157 0.239578 0.236587 0.218296 0.263828 0.246056 0.217235 0.215319 0.233599 0.234525 0.208010 0.327576 0.280239 0.251937 0.251261 0.00000 -10.04603 -9.94624 -9.94038 -9.90811 -9.90576 -9.90493 -9.89656 -9.89558 -9.89551 -1.06275 -0.98091 -0.88973 -0.85989 -0.79405 -0.69961 -0.68005 -0.66226 -0.63713 -0.61828 -0.55626 -0.54348 -0.50804 -0.49341 -0.48047 -0.46449 -0.45230 -0.45146 -0.43169 -0.42769 -0.38793 -0.38555 -0.37821 -0.37394 -0.36214 -0.35710 -0.34812 -0.32952 -0.32314 -0.30935 -0.30659 -0.29930 -0.29075 -0.27808 -0.27346 -0.25326 -0.23989 -0.22468 -0.20399 -0.11913 -0.00973 0.05955 0.06847 0.07554 0.09109 0.09369 0.10044 0.10908 0.11256 0.11510 0.12195 0.12389 0.12804 0.13250 0.15357 0.16085 0.16421 0.17114 0.17206 0.17783 0.18738 0.19915 0.20187 0.21288 0.21595 0.21918 0.22561 0.23946 0.26662 0.27109 0.27799 0.28179 0.28732 0.28907 0.29489 0.30970 0.31255 0.32590 0.34507 0.35041 0.36747 0.37455 0.39802 0.40933 0.41714 0.42301 0.42698 0.43881 0.44250 0.45164 0.46409 0.46742 0.47068 0.49117 0.49654 0.51095 0.53271 0.54014 0.55967 0.58213 0.60039 0.61017 0.61779 0.64468 0.65108 0.71057 0.72127 0.73646 0.78381 0.79069 0.82337 0.83764 0.86153 0.88638 0.92266 0.93055 0.96244 0.98663 1.00515 1.00922 1.01774 1.03546 1.06638 1.06696 1.09325 1.11150 1.11427 1.13883 1.15859 1.17898 1.18878 1.21187 1.22076 1.23960 1.28368 1.34624 1.37507 1.42689 1.45636 1.55653 1.67036 1.67177 22.35845 22.45931 22.53681 22.58292 22.59767 22.62568 22.65754 22.66809 22.67746 31.29609 31.44219 31.50600 41.48790 41.53593 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79889 -18.75519 -14.12881 -14.08788 -14.03662 -10.04603 -9.94624 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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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13252 0.85918 0.97410 0.85469 1.29436 1.03985 1.04556 0.44816 0.30728 0.31554 1.13274 0.85887 0.99088 0.93168 1.00740 1.13520 1.15031 0.23609 0.39527 0.41005 1.15913 0.83113 0.82333 0.71901 0.95966 1.07777 1.08561 0.13335 0.31230 0.31710 1.15943 0.83074 0.84857 0.71402 0.97728 1.01111 1.02274 0.16049 0.20830 0.22845 1.16040 0.82972 0.95165 0.84712 1.04206 0.82597 0.84205 0.10453 0.16829 0.19596 1.17439 0.81406 0.72788 0.57887 0.87460 0.83684 0.88563 0.09120 0.01614 0.16470 1.17439 0.81414 0.72696 0.56705 0.86175 0.85306 0.88114 0.04085 0.07645 0.12380 1.17433 0.81418 0.72367 0.63798 0.89467 0.88518 0.86853 0.23822 0.11325 0.15641 1.17440 0.81410 0.73267 0.57380 0.75466 0.93656 0.88437 -0.02434 0.13279 0.04791 1.17432 0.81417 0.72321 0.65152 0.87738 0.90417 0.87095 0.16059 0.21251 0.14777 1.17432 0.81423 0.72309 0.63762 0.85134 0.91135 0.88408 0.10517 0.20238 0.16527 1.17433 0.81425 0.72384 0.63302 0.89009 0.89997 0.85457 0.16492 0.19022 0.11111 1.17447 0.81443 0.79663 0.11745 0.83748 0.83008 0.83128 0.06547 0.10671 0.11187 1.17421 0.81440 0.73478 0.70064 0.82490 0.94888 0.92880 0.09756 0.20544 0.19643 0.51719 0.22367 0.51833 0.24539 0.51449 0.25488 0.51527 0.26330 0.51555 0.22404 0.51481 0.25717 0.51504 0.26418 0.51522 0.27139 0.51544 0.25550 0.51614 0.25487 0.51579 0.27933 0.48198 0.17934 0.50120 0.22292 0.50545 0.23932 0.50548 0.23945 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 O O N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.271244 -0.248492 -0.418378 -0.161125 0.032252 -0.164310 -0.119599 -0.506425 -0.026920 -0.536578 -0.468855 -0.456297 0.314127 -0.626039 0.259143 0.236274 0.230626 0.221426 0.260415 0.228023 0.220779 0.213399 0.229060 0.228994 0.204884 0.338681 0.275882 0.255227 0.255070 0.00000 -9.58369749e-01 -4.88402954e-03 -2.94161055e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.4359 -0.0124 -0.0748 2.4371 -81.9920 -88.5628 -86.1267 6.3331 6.3396 -5.8182 3.5685 -3.0023 -0.5662 6.3331 6.3396 -5.8182 8.2346 -12.2192 17.0199 -7.7078 30.8103 40.4319 -3.7146 -5.8436 3.0051 -13.1439 -3754.9355 -493.9416 -512.5640 137.3431 169.3154 -43.4686 -106.6543 41.9400 -99.9367 -727.7103 -728.2025 -175.8458 -85.2985 22.7559 0.2639 0 -665.7663544 5.777E-9 1.835E-5 2.6531193,-2.2321677,-0.4209515,4.7085209,4.7133363,-4.325708 C01 [X(C9H15N3O2)] -0.9583697 -0.004884 -0.0294161 @ 0.000008372 -0.000006818 0.000016181 0.000028115 -0.000004796 -0.000019721 0.000024923 -0.000009486 0.000005050 0.000018037 -0.000065203 -0.000065413 -0.000029982 0.000062355 0.000049527 0.000005338 -0.000005862 -0.000007187 -0.000004326 0.000007854 -0.000006327 -0.000006529 0.000006082 -0.000021880 -0.000027316 0.000014449 0.000014675 0.000017167 0.000004495 0.000006505 0.000000281 -0.000012949 0.000006604 0.000005408 0.000004341 -0.000002308 -0.000041800 0.000003039 0.000008939 0.000028168 -0.000007301 0.000037706 -0.000001593 -0.000013522 -0.000006456 -0.000001672 0.000015906 -0.000011778 -0.000003290 -0.000006064 -0.000019533 0.000000590 0.000002127 -0.000019875 0.000004615 -0.000001903 0.000010442 0.000000232 0.000026196 -0.000006086 -0.000002637 0.000020620 0.000006974 0.000001512 -0.000006374 0.000010926 -0.000001403 -0.000012676 -0.000001731 -0.000001954 0.000000298 -0.000006840 -0.000001401 0.000009943 0.000007749 0.000000051 0.000007314 -0.000004094 -0.000007428 -0.000016887 0.000014586 -0.000004079 -0.000004953 0.000005347 -0.000007400 -0.000010227 -0.000001982 182.11519999999996 AuxInfo=1/0/N:14,12,11,8,10,7,6,9,13,3,5,4,1,2/CRV:9.3,11.2,13.1,14.1/rA:29O1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;;;s6s7;s3s6;s7s9;s6;s7s11;s1s3s4;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000261219 EM64L-G09RevD.01 8-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11519999999996 0 1 AuxInfo=1/0/N:14,12,11,8,10,7,6,9,13,3,5,4,1,2/CRV:9.3,11.2,13.1,14.1/rA:29O1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;;;s6s7;s3s6;s7s9;s6;s7s11;s1s3s4;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17864.inp" -scrdir="/scratch/" chk=000261219-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 000261219 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 2 0 0 0 0 0 0 0 0 0 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 (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| 0.000283 0.000078 0.064182 0.024418 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.132419e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 923.1890402482 170 396 170 53 53 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 29 29 29 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 0 182.11519999999996 AuxInfo=1/0/N:14,12,11,8,10,7,6,9,13,3,5,4,1,2/CRV:9.3,11.2,13.1,14.1/rA:29O1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;;;s6s7;s3s6;s7s9;s6;s7s11;s1s3s4;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.602747 0.000000 2.347501 3.929639 0.000000 2.360199 2.245430 2.374711 0.000000 3.585040 1.281418 2.649001 1.390025 0.000000 3.617877 6.184485 2.547053 4.609527 4.945840 0.000000 5.334725 7.015639 3.546052 5.889004 5.806396 2.283025 0.000000 4.873797 6.375800 3.168655 5.280338 5.208210 1.555530 1.557827 0.000000 2.902988 5.396482 1.474598 3.770651 4.115098 1.566933 2.458699 2.427786 0.000000 4.362192 6.040498 2.513637 4.835250 4.812612 2.452577 1.557950 2.410822 1.572258 0.000000 4.545190 7.663395 3.850039 5.961502 6.402759 1.559217 2.451328 2.416026 2.514117 2.969848 0.000000 5.597438 8.146415 4.367402 6.698911 6.887728 2.457671 1.558315 2.416279 2.973588 2.527955 1.574625 0.000000 1.262005 3.575684 1.367213 1.465218 2.434032 3.373666 4.807576 4.303112 2.483442 3.769736 4.597961 5.412726 0.000000 2.850124 2.703006 3.743229 1.471651 2.505436 5.793171 7.271659 6.615434 5.030663 6.207063 7.063190 7.955881 2.554532 0.000000 3.274792 5.971236 2.733162 4.317092 4.803560 1.101053 3.340510 2.283117 2.237436 3.435911 2.248064 3.452836 3.170839 5.336617 0.000000 6.332394 7.521575 4.371159 6.654579 6.381643 3.336061 1.102134 2.272704 3.448204 2.238892 3.446139 2.246211 5.698060 8.084465 4.349839 0.000000 5.709414 7.218139 4.191020 6.176979 6.104107 2.232537 2.236491 1.104362 3.439590 3.425495 2.687864 2.685204 5.227242 7.454875 2.706922 2.694016 0.000000 4.896132 5.561539 2.926760 4.792610 4.479695 2.241189 2.240421 1.105693 2.714414 2.688905 3.434087 3.433337 4.085977 6.171697 2.704226 2.688821 1.796207 0.000000 2.554364 5.886873 2.081484 4.004315 4.630078 2.202481 3.209210 3.372644 1.103521 2.242030 2.641698 3.285915 2.586756 5.061497 2.704736 4.217082 4.289365 3.792627 0.000000 4.682751 5.428729 2.520703 4.604731 4.290072 3.192335 2.207361 2.842173 2.220262 1.107105 3.983177 3.499498 3.833955 6.036675 4.046494 2.505150 3.875802 2.685969 3.002300 0.000000 4.749977 6.722256 3.235727 5.438764 5.513959 3.245368 2.228611 3.389633 2.235120 1.103572 3.351338 2.730336 4.327312 6.728607 4.239436 2.730715 4.319640 3.777911 2.414273 1.779677 0.000000 4.234144 7.888318 4.022631 5.991173 6.623326 2.220887 3.230434 3.384987 2.684139 3.329351 1.105108 2.246500 4.545862 6.961973 2.726404 4.239173 3.775619 4.316341 2.335686 4.398278 3.434464 0.000000 5.206805 8.343177 4.690057 6.655243 7.117731 2.203013 3.207791 2.862292 3.484415 3.988445 1.104561 2.227425 5.337287 7.684460 2.512242 4.079215 2.707888 3.895284 3.634808 4.946622 4.424494 1.780057 0.000000 6.573064 9.003804 5.327937 7.638227 7.767693 3.206767 2.207036 2.857603 3.991752 3.497069 2.227698 1.105031 6.385247 8.901978 4.081062 2.512465 2.698035 3.888986 4.356060 4.357146 3.725239 2.992395 2.376102 0.000000 5.865958 8.606364 4.771766 7.094881 7.339228 3.241232 2.219786 3.387211 3.333514 2.713222 2.244716 1.104989 5.768502 8.318264 4.246309 2.730287 3.773435 4.318179 3.370307 3.714634 2.448114 2.427010 2.987130 1.781921 0.000000 3.225291 3.400267 1.024912 2.469205 2.164707 3.111446 3.654915 3.253989 2.185245 2.686022 4.493608 4.772614 2.051031 3.939536 3.352191 4.273274 4.271533 2.689543 2.980171 2.271889 3.510238 4.828834 5.307392 5.659808 5.229258 0.000000 2.330586 3.769413 3.907160 2.081861 3.376076 5.680244 7.347533 6.722772 4.975053 6.298875 6.792109 7.823198 2.558419 1.098963 5.161844 8.253982 7.534556 6.450362 4.797297 6.314595 6.736511 6.548063 7.373903 8.780046 8.133601 4.361570 0.000000 3.608887 2.705540 4.361644 2.119791 2.817345 6.621873 7.898477 7.386283 5.675872 6.701306 7.865199 8.645905 3.275872 1.103723 6.277277 8.650576 8.289789 6.901617 5.660385 6.424076 7.120627 7.720153 8.567101 9.633748 8.918376 4.451098 1.812294 0.000000 3.611626 2.696077 4.374827 2.120158 2.812887 6.234818 7.802486 6.961177 5.688182 6.882958 7.581810 8.528312 3.280516 1.103647 5.646321 8.593296 7.699880 6.432778 5.839672 6.679318 7.517851 7.579104 8.093328 9.405436 9.000444 4.458839 1.812770 1.786873 0.000000 C9H15N3O2 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 0 182.11519999999996 AuxInfo=1/0/N:14,12,11,8,10,7,6,9,13,3,5,4,1,2/CRV:9.3,11.2,13.1,14.1/rA:29O1O1NNN2CCCCCCCC3CHHHHHHHHHHHHHHH/rB:;;;s2s4;;;s6s7;s3s6;s7s9;s6;s7s11;s1s3s4;s4;s6;s7;s8;s8;s9;s10;s10;s11;s11;s12;s12;s3;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.6216890 0.3373374 0.3044740 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= 6555 NPrTT= 33235 LenC2= 6025 LenP2D= 20431. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 170 RedAO= T EigKep= 1.29D-03 NBF= 170 NBsUse= 170 1.00D-06 EigRej= -1.00D+00 NBFU= 170 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= 168 168 168 168 168 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -665.376117641311 -665.427405907201 -0.051288265890 -665.481394279895 -0.053988372694 -664.769342663672 0.712051616224 -665.719082128911 -0.949739465239 -665.740988241990 -0.021906113079 -665.760444148038 -0.019455906048 -665.765232589798 -0.004788441760 -665.766245482375 -0.001012892577 -665.766265020565 -0.000019538190 -665.766335661646 -0.000070641081 -665.766334923719 0.000000737928 -665.766335852713 -0.000000928994 -665.766336077563 -0.000000224850 -665.766336109899 -0.000000032336 -665.766336114718 -0.000000004819 -665.766336114950 -0.000000000233 -665.766336114989 -0.000000000039 -665.766336115009 -0.000000000020 -665.766336115 19 6.626627572149e+02 -3.399734008476e+03 1.148115874898e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=108248032. IVT= 107632 IEndB= 107632 NGot= 939524096 MDV= 833776085 LenX= 833776085 LenY= 833746744 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= 14535 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523632 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=108148971. 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= 14535 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 6.89D-15 1.11D-09 XBig12= 2.44D+02 9.87D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 6.89D-15 1.11D-09 XBig12= 1.59D+02 3.64D+00. 87 vectors produced by pass 2 Test12= 6.89D-15 1.11D-09 XBig12= 6.42D-01 1.15D-01. 87 vectors produced by pass 3 Test12= 6.89D-15 1.11D-09 XBig12= 2.82D-04 2.24D-03. 54 vectors produced by pass 4 Test12= 6.89D-15 1.11D-09 XBig12= 6.12D-08 4.26D-05. 5 vectors produced by pass 5 Test12= 6.89D-15 1.11D-09 XBig12= 5.49D-12 2.62D-07. 2 vectors produced by pass 6 Test12= 6.89D-15 1.11D-09 XBig12= 9.50D-16 4.65D-09. InvSVY: IOpt=1 It= 1 EMax= 6.58D-15 Solved reduced A of dimension 409 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 122.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 156.151 -6.058 123.016 3.849 -1.195 89.084 232.735 -34.145 275.394 11.254 -10.887 146.464 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1396.600S Thu Mar 8 21:59:54 2018 -18.79889 -18.75519 -14.12881 -14.08787 -14.03663 -10.04603 -9.94624 -9.94038 -9.90811 -9.90575 -9.90492 -9.89656 -9.89558 -9.89551 -1.06275 -0.98092 -0.88973 -0.85989 -0.79405 -0.69961 -0.68005 -0.66226 -0.63713 -0.61828 -0.55626 -0.54348 -0.50804 -0.49341 -0.48047 -0.46449 -0.45230 -0.45145 -0.43168 -0.42768 -0.38793 -0.38555 -0.37821 -0.37394 -0.36214 -0.35710 -0.34812 -0.32952 -0.32314 -0.30935 -0.30658 -0.29930 -0.29075 -0.27808 -0.27347 -0.25326 -0.23990 -0.22468 -0.20400 -0.11913 -0.00973 0.05956 0.06848 0.07554 0.09109 0.09369 0.10044 0.10907 0.11256 0.11510 0.12196 0.12388 0.12804 0.13250 0.15358 0.16085 0.16421 0.17114 0.17206 0.17783 0.18737 0.19916 0.20187 0.21289 0.21597 0.21918 0.22561 0.23947 0.26662 0.27110 0.27798 0.28179 0.28731 0.28907 0.29489 0.30970 0.31258 0.32591 0.34508 0.35049 0.36747 0.37455 0.39803 0.40934 0.41716 0.42302 0.42699 0.43881 0.44251 0.45165 0.46410 0.46742 0.47068 0.49117 0.49655 0.51095 0.53269 0.54016 0.55966 0.58213 0.60041 0.61017 0.61778 0.64466 0.65109 0.71056 0.72128 0.73645 0.78385 0.79067 0.82337 0.83763 0.86153 0.88637 0.92266 0.93056 0.96245 0.98661 1.00513 1.00922 1.01775 1.03549 1.06638 1.06696 1.09325 1.11150 1.11428 1.13884 1.15861 1.17899 1.18878 1.21187 1.22076 1.23960 1.28369 1.34621 1.37510 1.42688 1.45635 1.55653 1.67035 1.67177 22.35846 22.45931 22.53682 22.58292 22.59767 22.62569 22.65754 22.66809 22.67746 31.29609 31.44220 31.50600 41.48790 41.53592 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 O O N N N C C C C C C C C C H H H H H H H H H H H H H H H -0.271280 -0.248491 -0.418496 -0.161135 0.032230 -0.164505 -0.119881 -0.506284 -0.026770 -0.536382 -0.468825 -0.456356 0.314300 -0.626066 0.259201 0.236319 0.230598 0.221421 0.260407 0.227996 0.220728 0.213430 0.229042 0.229040 0.204881 0.338700 0.275874 0.255235 0.255070 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 O O N N N C C C C C C C C C -0.271280 -0.248491 -0.079797 -0.161135 0.032230 0.094696 0.116438 -0.054266 0.233637 -0.087659 -0.026353 -0.022434 0.314300 0.160113 0.00000 -9.57137563e-01 -3.19256704e-02 -4.54221788e-02 1.56150911e+02 -6.05758895e+00 1.23015756e+02 3.84860866e+00 -1.19451609e+00 8.90836283e+01 -19.9606 -0.0006 -0.0006 -0.0005 6.9606 10.7067 23.2673 42.5016 65.4472 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.2409 40.2877 65.3501 92.1393 135.9291 144.5052 189.7001 229.4899 245.3678 311.1342 328.1492 349.3123 392.9560 400.5298 435.6356 469.0589 531.5916 591.9373 664.5563 704.4061 727.3619 758.9273 767.6950 796.3416 827.7572 835.4350 873.4855 883.1774 908.2853 925.6218 936.5349 948.2222 950.4720 963.7614 1012.9952 1026.5569 1049.2736 1083.0420 1109.2367 1116.0694 1127.4980 1134.7188 1157.8275 1176.4039 1197.9774 1204.6388 1215.9491 1246.2119 1265.4687 1266.2272 1273.0675 1284.2027 1297.4889 1308.1229 1316.9162 1353.9882 1358.8939 1412.7332 1463.1179 1464.3791 1465.4871 1470.1585 1474.4162 1488.5862 1495.1605 1662.7187 2992.9330 2998.0320 3004.5738 3004.7360 3012.9344 3042.7711 3051.2105 3065.7852 3067.3313 3074.5470 3078.2003 3083.8701 3089.3404 3146.7084 3495.9195 4.3553 3.6500 4.2779 4.5460 3.8018 1.1222 5.3438 5.5488 2.3459 3.6808 3.4926 3.7087 4.9884 2.4341 2.0963 5.5523 4.4204 3.1598 1.1368 10.9412 5.2457 3.2737 4.4963 1.5710 4.5623 2.4880 1.8869 2.5087 2.4851 2.8702 2.1529 2.4238 2.0745 1.6366 1.5505 1.8103 1.7585 2.5860 1.1043 1.3262 1.5040 1.1421 2.3453 2.0532 2.1776 1.8535 1.3027 1.4583 2.2869 1.3842 1.9879 1.4733 1.5736 1.4430 1.6248 2.2336 2.3759 1.1871 1.0437 1.1284 1.1423 1.0865 1.1043 1.4164 1.2045 10.2611 1.0641 1.0587 1.0593 1.0340 1.0623 1.0887 1.1038 1.1008 1.0894 1.1036 1.1032 1.0933 1.1009 1.1010 1.0773 0.0011 0.0035 0.0108 0.0227 0.0414 0.0138 0.1133 0.1722 0.0832 0.2099 0.2216 0.2666 0.4538 0.2301 0.2344 0.7197 0.7360 0.6523 0.2958 3.1986 1.6351 1.1110 1.5613 0.5870 1.8418 1.0231 0.8482 1.1529 1.2079 1.4488 1.1125 1.2840 1.1042 0.8956 0.9374 1.1240 1.1407 1.7872 0.8005 0.9733 1.1265 0.8664 1.8524 1.6742 1.8413 1.5847 1.1348 1.3344 2.1578 1.3075 1.8982 1.4315 1.5608 1.4549 1.6602 2.4126 2.5849 1.3959 1.3163 1.4257 1.4454 1.3836 1.4144 1.8492 1.5865 16.7141 5.6162 5.6065 5.6342 5.5001 5.6817 5.9386 6.0548 6.0962 6.0388 6.1465 6.1587 6.1260 6.1903 6.4233 7.7576 0.0098 0.0436 0.0010 12.2642 2.2402 0.9786 2.2526 12.2685 2.6612 3.8127 3.0773 20.5155 1.5954 1.4694 0.4761 3.1225 8.3674 1.8122 73.4469 18.7409 27.2805 5.7868 11.5195 1.1248 17.0367 6.2625 16.2417 11.1599 115.9714 2.5263 7.1809 73.1016 43.3240 0.8713 7.1553 10.0627 1.5465 18.0253 0.0739 0.3971 34.2593 4.4549 12.5108 34.3641 5.0373 0.9817 9.1819 5.1463 0.6658 3.2781 18.3520 1.6138 15.2266 4.1539 3.6986 111.1133 51.3156 39.2205 20.8919 30.3705 50.5991 20.4550 34.4317 318.7237 81.4478 240.8954 38.8991 30.8264 44.2417 17.8403 52.5899 1.7608 2.2223 10.9530 64.7157 45.2086 73.1374 20.7946 14.2935 0.2748 37.3598 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.08 0.03 -0.20 -0.07 -0.02 0.19 -0.01 0.06 0.03 0.01 0.00 -0.03 -0.05 0.01 0.14 -0.02 -0.09 0.08 0.02 0.00 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