Gaussian 09 GINC-KIMIK2065 CBGUSER 000073244 EM64L-G09RevD.01 7-Jun-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 266.19009999999986 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,6,7,11,10,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s3s7;s2s4s6;s3;s5;s10;s10;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s7;s7;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23440.inp" -scrdir="/scratch/" chk=000073244.chk nprocshared=4 mem=3GB #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 000073244 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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 R38 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 8 9 6 8 10 5 7 9 11 26 9 22 23 8 24 25 12 13 16 17 14 27 15 28 18 29 18 30 19 31 20 32 33 21 34 21 35 36 1.2311 1.2287 1.4694 1.4114 1.4393 1.3736 1.4411 1.3803 1.3914 1.0112 1.5156 1.0946 1.0932 1.5156 1.0945 1.0947 1.3924 1.3923 1.4045 1.4045 1.3949 1.0852 1.3948 1.0852 1.3948 1.0861 1.3949 1.0861 1.3949 1.0876 1.3949 1.0867 1.086 1.3948 1.0861 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 6 6 8 5 5 7 4 4 11 3 3 3 9 9 22 4 4 4 8 8 24 1 1 3 2 2 4 3 3 12 5 5 16 10 10 14 10 10 15 12 12 18 13 13 18 11 11 19 11 11 20 14 14 15 16 16 21 17 17 21 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 10 10 7 9 9 11 26 26 9 22 23 22 23 23 8 24 25 24 25 25 3 7 7 4 6 6 12 13 13 16 17 17 14 27 27 15 28 28 18 29 29 18 30 30 19 31 31 20 32 32 15 33 33 21 34 34 21 35 35 20 36 36 118.7707 119.3102 121.2047 116.8597 117.4388 122.5783 118.9801 118.4017 121.959 109.3219 109.3226 111.7923 109.6312 105.8201 110.8805 107.8479 109.5485 110.1585 109.3945 109.2571 110.5839 126.1822 119.6206 113.7488 125.9004 121.912 111.9185 119.8335 119.8056 120.3608 120.6837 120.6643 118.6519 119.8127 122.6461 117.4683 119.8236 122.9231 117.2032 120.0044 120.0332 119.9589 120.0009 120.0436 119.9534 120.6715 120.1873 119.1412 120.6711 122.1361 117.1928 119.9975 120.0037 119.9988 120.0034 120.0062 119.9904 120.0057 120.0265 119.9678 119.9964 120.0031 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 10 10 10 6 6 10 10 6 6 8 8 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 26 26 3 3 22 22 23 23 4 4 24 24 25 25 3 3 13 13 3 3 12 12 5 5 17 17 5 5 16 16 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 11 11 31 31 11 11 32 32 16 16 34 34 17 17 35 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 6 6 6 6 6 6 8 8 8 8 10 10 10 10 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 9 22 23 9 22 23 1 7 1 7 12 13 12 13 11 26 11 26 8 24 25 8 24 25 2 6 2 6 16 17 16 17 2 4 2 4 2 4 1 3 1 3 1 3 14 27 14 27 15 28 15 28 19 31 19 31 20 32 20 32 18 29 18 29 18 30 18 30 15 33 15 33 14 33 14 33 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36 51.7135 -68.3004 168.5413 -137.8501 102.136 -21.0223 159.618 -12.609 -10.6304 177.1427 159.7939 -20.1399 -30.0094 150.0568 102.8753 -68.0055 -96.559 92.5602 -148.03 92.9885 -28.867 52.4838 -66.4977 171.6468 1.028 -173.0727 160.4027 -13.6979 -173.0882 6.8669 -2.5458 177.4092 148.1028 -37.5258 -92.0729 82.2985 27.5562 -158.0725 150.6898 -36.5243 -90.2305 82.5554 30.9549 -156.2591 -179.9345 -3.1182 -0.0011 176.8151 179.9418 -2.7052 0.0084 177.3614 179.942 -0.0366 -0.0139 -179.9925 -179.9437 0.0843 0.0122 -179.9598 -0.003 179.3118 -176.9817 2.3331 -0.0116 179.4527 -177.5135 1.9508 -0.0003 179.9692 -179.3156 0.6539 0.0076 -179.9619 -179.4572 0.5732 0.0057 -179.9887 179.9845 -0.0099 -0.0022 179.9967 179.9711 -0.03 0.0045 -179.9997 179.9989 -0.0053 -0.0063 179.998 179.9948 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 203 216 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10686 LenP2D= 34478. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 7.94D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00544 0.00748 0.00946 0.01115 0.01198 0.01275 0.01620 0.01646 0.01978 0.02046 0.02062 0.02089 0.02131 0.02138 0.02156 0.02157 0.02157 0.02157 0.02158 0.02159 0.02161 0.02164 0.02173 0.02185 0.02226 0.02292 0.02487 0.03758 0.04085 0.05721 0.06635 0.06884 0.10161 0.10407 0.11482 0.11583 0.13830 0.15148 0.15966 0.15997 0.16000 0.16000 0.16001 0.16006 0.16019 0.16037 0.16153 0.21398 0.21883 0.22004 0.22019 0.22026 0.22760 0.22969 0.23354 0.23779 0.24258 0.24333 0.24827 0.25024 0.25275 0.28014 0.29562 0.30721 0.32679 0.33608 0.34220 0.34334 0.34431 0.34455 0.35125 0.35232 0.35264 0.35268 0.35270 0.35276 0.35286 0.35332 0.35427 0.35547 0.37857 0.40435 0.41462 0.41941 0.42254 0.42472 0.43404 0.45153 0.45878 0.46200 0.46443 0.46486 0.46526 0.46642 0.47728 0.47905 0.48897 0.48961 0.53732 0.87998 0.90960 RFO step: Lambda=-4.18609503D-07. 1 2 3 0.00189452 0.00000191 0.00000000 0.00000177 0.00000156 0.00000156 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 R38 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 A63 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 2.38851 2.39426 2.80900 2.64449 2.73645 2.67080 2.79083 2.61435 2.70062 1.94272 2.89201 2.09898 2.08121 2.90283 2.09811 2.07906 2.68295 2.68269 2.68489 2.67988 2.66480 2.06109 2.66741 2.06853 2.67232 2.07007 2.66852 2.07006 2.66246 2.07251 2.66928 2.06836 2.06935 2.67609 2.07073 2.66978 2.07077 2.06883 2.09182 2.04731 2.13644 2.04222 2.07482 2.11492 2.06906 1.94085 2.02453 2.01394 1.93865 1.89996 1.88679 1.84522 1.87225 1.97482 1.93723 1.90047 1.90704 1.86674 1.87351 2.17600 2.08643 2.02053 2.14967 2.12554 2.00673 2.11201 2.08656 2.08432 2.05798 2.13442 2.08975 2.09048 2.09524 2.09737 2.09856 2.10871 2.07574 2.11027 2.07812 2.09479 2.10189 2.08302 2.09825 2.09318 2.09138 2.09862 2.08893 2.09925 2.09467 2.08082 2.10147 2.10088 2.10553 2.08241 2.09523 2.10936 2.07934 2.09445 2.07954 2.10113 2.10251 0.63448 -1.52056 2.70492 -2.63622 1.49192 -0.56578 3.00016 -0.11819 -0.00550 -3.12385 2.65780 -0.45803 -0.61645 2.55091 1.55072 -2.31922 -1.92492 0.48833 -2.74668 1.38523 -0.67349 0.73712 -1.41416 2.81030 0.06762 -3.02119 2.86079 -0.22802 3.03043 -0.16007 0.65093 -2.53956 2.74046 -0.45311 -1.36058 1.72904 0.63988 -2.55369 2.62444 -0.53912 -1.49089 1.62873 0.53185 -2.63172 -3.11309 0.04351 0.00278 -3.12382 3.11027 -0.05104 -0.00597 3.11590 3.10179 -0.03618 0.00781 -3.13016 -3.09042 0.07876 0.00141 -3.11259 0.00188 3.14013 3.12846 -0.01648 0.00453 3.13987 -3.11771 0.01763 -0.00335 3.13988 -3.14157 0.00166 0.00013 3.14009 -3.13515 0.00481 -0.01323 3.13334 3.12472 -0.01189 -0.00536 -3.13824 3.10871 -0.02417 0.00927 -3.13547 -3.13734 0.00110 0.00008 -3.13836 3.13288 -0.00556 0.00004 0.00004 0.00000 0.00003 -0.00007 0.00009 -0.00009 -0.00004 0.00015 0.00002 0.00001 0.00001 0.00002 0.00003 0.00001 0.00002 0.00008 0.00003 -0.00001 -0.00006 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00008 -0.00012 0.00020 -0.00002 0.00004 -0.00001 -0.00010 0.00003 0.00004 0.00004 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00003 -0.00001 0.00008 -0.00009 0.00001 0.00004 -0.00004 0.00000 0.00014 -0.00009 -0.00005 -0.00004 -0.00003 0.00007 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00004 0.00001 0.00003 -0.00003 0.00000 -0.00004 0.00002 0.00002 -0.00003 -0.00003 0.00006 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00015 0.00014 0.00003 0.00009 0.00033 -0.00031 -0.00026 0.00036 0.00013 0.00002 -0.00004 -0.00001 0.00016 0.00005 0.00001 0.00002 0.00014 -0.00004 -0.00004 0.00009 -0.00007 -0.00006 -0.00002 -0.00008 0.00003 0.00008 0.00002 0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00013 -0.00028 0.00033 -0.00004 0.00030 0.00029 -0.00040 -0.00063 -0.00050 0.00004 -0.00015 -0.00010 0.00016 -0.00009 0.00016 0.00008 0.00015 -0.00005 -0.00012 -0.00002 -0.00005 0.00019 -0.00027 0.00006 0.00000 0.00002 -0.00002 0.00031 -0.00018 -0.00012 -0.00004 0.00013 -0.00012 0.00000 0.00015 -0.00016 0.00005 0.00023 -0.00028 0.00013 -0.00019 0.00006 0.00009 -0.00011 0.00002 0.00009 -0.00002 -0.00007 0.00006 0.00005 -0.00011 -0.00015 0.00007 0.00008 0.00002 -0.00010 0.00008 0.00004 -0.00011 0.00007 -0.00010 0.00004 0.00006 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-0.00002 0.00008 -0.00019 -0.00010 0.00013 0.00003 0.00013 0.00003 2.38856 2.39449 2.80918 2.64451 2.73637 2.67125 2.79043 2.61401 2.70116 1.94291 2.89197 2.09897 2.08124 2.90303 2.09815 2.07912 2.68311 2.68289 2.68487 2.67977 2.66486 2.06099 2.66733 2.06851 2.67222 2.07011 2.66856 2.07009 2.66246 2.07249 2.66931 2.06838 2.06934 2.67612 2.07075 2.66978 2.07080 2.06882 2.09151 2.04689 2.13713 2.04222 2.07505 2.11510 2.06851 1.94026 2.02443 2.01418 1.93854 1.89988 1.88698 1.84500 1.87222 1.97496 1.93736 1.90058 1.90702 1.86648 1.87338 2.17626 2.08600 2.02069 2.14974 2.12541 2.00678 2.11254 2.08631 2.08405 2.05771 2.13455 2.08988 2.09052 2.09525 2.09731 2.09869 2.10887 2.07546 2.11047 2.07781 2.09490 2.10203 2.08284 2.09830 2.09311 2.09138 2.09869 2.08886 2.09912 2.09488 2.08060 2.10162 2.10097 2.10554 2.08233 2.09530 2.10938 2.07926 2.09451 2.07953 2.10115 2.10250 0.63380 -1.52158 2.70405 -2.63723 1.49057 -0.56698 3.00086 -0.11715 -0.00437 -3.12237 2.65981 -0.45581 -0.61486 2.55270 1.54856 -2.32294 -1.92578 0.48591 -2.74621 1.38552 -0.67318 0.73624 -1.41521 2.80927 0.06734 -3.02130 2.86184 -0.22681 3.03221 -0.15845 0.65455 -2.53611 2.73998 -0.45374 -1.36088 1.72858 0.63952 -2.55420 2.62443 -0.53945 -1.49065 1.62866 0.53179 -2.63209 -3.11294 0.04380 0.00272 -3.12373 3.11027 -0.05120 -0.00578 3.11594 3.10190 -0.03592 0.00807 -3.12975 -3.09040 0.07858 0.00125 -3.11296 0.00180 3.14006 3.12823 -0.01669 0.00435 3.13986 -3.11774 0.01777 -0.00326 3.13988 -3.14149 0.00165 0.00017 3.14022 -3.13528 0.00476 -0.01341 3.13334 3.12440 -0.01204 -0.00540 -3.13828 3.10888 -0.02401 0.00925 -3.13540 -3.13753 0.00101 0.00021 -3.13833 3.13301 -0.00552 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000198 0.000034 0.006953 0.001894 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.795729e-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 R38 1 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 8 9 6 8 10 5 7 9 11 26 9 22 23 8 24 25 12 13 16 17 14 27 15 28 18 29 18 30 19 31 20 32 33 21 34 21 35 36 1.2639 1.267 1.4865 1.3994 1.4481 1.4133 1.4768 1.3835 1.4291 1.028 1.5304 1.1107 1.1013 1.5361 1.1103 1.1002 1.4198 1.4196 1.4208 1.4181 1.4102 1.0907 1.4115 1.0946 1.4141 1.0954 1.4121 1.0954 1.4089 1.0967 1.4125 1.0945 1.0951 1.4161 1.0958 1.4128 1.0958 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 A63 6 6 8 5 5 7 4 4 11 3 3 3 9 9 22 4 4 4 8 8 24 1 1 3 2 2 4 3 3 12 5 5 16 10 10 14 10 10 15 12 12 18 13 13 18 11 11 19 11 11 20 14 14 15 16 16 21 17 17 21 19 19 20 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 8 10 10 7 9 9 11 26 26 9 22 23 22 23 23 8 24 25 24 25 25 3 7 7 4 6 6 12 13 13 16 17 17 14 27 27 15 28 28 18 29 29 18 30 30 19 31 31 20 32 32 15 33 33 21 34 34 21 35 35 20 36 36 119.8522 117.3025 122.4089 117.0107 118.8786 121.176 118.5486 111.2025 115.9968 115.3903 111.0765 108.8596 108.105 105.7236 107.2719 113.1489 110.9951 108.8888 109.2651 106.9564 107.3443 124.6755 119.5434 115.7679 123.1667 121.7847 114.9773 121.0094 119.5513 119.423 117.9137 122.2932 119.7341 119.7756 120.0486 120.1702 120.2388 120.8205 118.9313 120.9095 119.0676 120.0225 120.4297 119.3484 120.221 119.9305 119.8272 120.2419 119.6868 120.2783 120.0159 119.2225 120.4056 120.3718 120.6382 119.3135 120.0477 120.8576 119.1376 120.0029 119.1487 120.386 120.465 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-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 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 8 8 8 10 10 10 6 6 10 10 6 6 8 8 7 7 9 9 5 5 5 9 9 9 5 5 7 7 4 4 26 26 3 3 22 22 23 23 4 4 24 24 25 25 3 3 13 13 3 3 12 12 5 5 17 17 5 5 16 16 10 10 27 27 10 10 28 28 12 12 29 29 13 13 30 30 11 11 31 31 11 11 32 32 16 16 34 34 17 17 35 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 6 6 6 6 6 6 8 8 8 8 10 10 10 10 5 5 5 5 7 7 7 7 7 7 9 9 9 9 11 11 11 11 9 9 9 9 9 9 8 8 8 8 8 8 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 9 22 23 9 22 23 1 7 1 7 12 13 12 13 11 26 11 26 8 24 25 8 24 25 2 6 2 6 16 17 16 17 2 4 2 4 2 4 1 3 1 3 1 3 14 27 14 27 15 28 15 28 19 31 19 31 20 32 20 32 18 29 18 29 18 30 18 30 15 33 15 33 14 33 14 33 21 34 21 34 21 35 21 35 20 36 20 36 19 36 19 36.3528 -87.1218 154.9805 -151.0444 85.481 -32.4166 171.8966 -6.7716 -0.3153 -178.9835 152.2805 -26.2434 -35.3199 146.1562 88.85 -132.8813 -110.2898 27.979 -157.3731 79.3679 -38.5882 42.2336 -81.0253 161.0185 3.8742 -173.1016 163.911 -13.0648 173.6308 -9.1711 37.2957 -145.5063 157.0166 -25.9614 -77.9553 99.0666 36.6624 -146.3156 150.3695 -30.8894 -85.4218 93.3192 30.4727 -150.7862 -178.3667 2.4928 0.1591 -178.9814 178.2056 -2.9246 -0.342 178.5278 177.7197 -2.0727 0.4474 -179.3451 -177.0679 4.5129 0.0807 -178.3386 0.1079 179.9163 179.2475 -0.9442 0.2595 179.9012 -178.6315 1.0102 -0.1921 179.9017 -179.9986 0.0952 0.0077 179.9139 -179.6308 0.2754 -0.7581 179.5272 179.0335 -0.6812 -0.3072 -179.8081 178.1162 -1.3846 0.531 -179.6494 -179.7563 0.0632 0.0045 -179.8149 179.5011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 266.19009999999986 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AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,6,7,11,10,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s3s7;s2s4s6;s3;s5;s10;s10;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s7;s7;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.466156 0.000000 2.359764 3.696483 0.000000 3.627142 2.331754 2.814406 0.000000 4.741580 2.765927 4.221194 1.413325 0.000000 3.683266 2.447442 1.486460 2.458466 3.771093 0.000000 2.423198 3.656300 2.487360 1.476842 2.464637 2.813101 0.000000 1.263945 4.220012 1.399402 2.514827 3.778377 2.497748 1.536109 0.000000 4.207579 1.266989 2.549995 1.383457 2.408331 1.530384 2.492059 2.956843 0.000000 2.900390 4.813199 1.448069 4.232971 5.628617 2.506216 3.856738 2.495475 3.815625 0.000000 5.202714 3.686026 4.978960 2.443432 1.429105 4.747723 3.301087 4.438326 3.426409 6.280603 0.000000 2.876418 5.914943 2.496183 5.057011 6.378381 3.776006 4.514246 3.018702 4.883850 1.419757 6.785203 0.000000 4.197666 5.162730 2.477900 5.120028 6.514322 2.890130 4.912208 3.707336 4.384752 1.419620 7.306483 2.451793 0.000000 4.155660 7.071634 3.780178 6.425468 7.755455 4.911789 5.911190 4.403548 6.129680 2.448001 8.141756 1.410151 2.817467 0.000000 5.158699 6.461440 3.773182 6.477964 7.869561 4.276484 6.222593 4.903238 5.745149 2.454799 8.580620 2.827997 1.411533 2.437961 0.000000 6.555289 4.591904 6.374414 3.726475 2.441728 6.029235 4.590985 5.825263 4.606441 7.688216 1.420782 8.199508 8.675660 9.548483 9.959794 0.000000 4.699330 4.291003 4.737081 2.869135 2.493777 4.852951 3.417929 4.150687 3.816419 5.853901 1.418129 6.083081 7.020551 7.385367 8.172426 2.455270 0.000000 5.151188 7.318065 4.289346 7.045299 8.422958 5.125416 6.652640 5.193152 6.503901 2.841691 8.958097 2.457034 2.450631 1.414133 1.412118 10.360669 8.340870 0.000000 7.330594 5.763561 7.342425 4.891728 3.737198 7.137338 5.648917 6.747638 5.773952 8.563901 2.449735 8.896884 9.630350 10.200055 10.843554 1.408912 2.827150 11.110039 0.000000 5.741003 5.534466 5.988666 4.280776 3.771938 6.186714 4.750217 5.378629 5.174235 6.978560 2.447541 7.010530 8.185267 8.227132 9.244514 2.822375 1.412523 9.271871 2.439339 0.000000 6.989618 6.177551 7.189858 5.126310 4.267138 7.217287 5.725321 6.570164 6.023054 8.265553 2.839565 8.382989 9.424940 9.616410 10.533288 2.454387 2.457296 10.628261 1.416127 1.412789 0.000000 4.135437 2.875127 2.151925 3.025693 4.245354 1.110732 3.207003 3.014981 2.152274 3.003798 5.418500 4.379127 3.041678 5.418242 4.419181 6.624662 5.709879 5.447675 7.835773 7.088161 8.048847 0.000000 4.456030 2.585158 2.116805 3.275926 4.482937 1.101330 3.821435 3.361324 2.113884 2.600227 5.320307 3.840835 2.642387 4.774459 3.885367 6.560356 5.333819 4.804681 7.593285 6.575628 7.612954 1.781307 0.000000 2.915929 4.039711 3.023865 2.142134 2.917390 3.176729 1.110274 2.172041 2.967325 4.342793 3.985347 5.129093 5.217593 6.472886 6.547129 5.118232 4.354748 7.094959 6.280746 5.678382 6.527624 3.183613 4.269558 0.000000 2.544273 4.435768 3.329961 2.107958 2.597123 3.832020 1.100191 2.134436 3.363509 4.585750 3.022284 4.971156 5.777961 6.368841 7.016814 4.233832 2.965242 7.277772 5.126892 4.144723 5.099862 4.302152 4.775701 1.780850 0.000000 5.573248 2.436404 4.747983 2.026162 1.028044 3.990255 3.224489 4.512142 2.520714 6.145742 2.094555 7.040794 6.857438 8.383995 8.233871 2.657166 3.327531 8.921701 4.039081 4.507846 4.802907 4.313213 4.609668 3.462121 3.529460 0.000000 2.336402 6.063986 2.728537 4.857854 6.071219 4.127343 4.196255 2.764160 4.968068 2.180844 6.307824 1.090683 3.442065 2.173488 3.918606 7.701937 5.467978 3.443375 8.292700 6.288349 7.682087 4.832853 4.355331 4.920176 4.422226 6.850630 0.000000 4.705466 4.704444 2.714103 4.989259 6.337559 2.577923 4.939861 3.995446 4.075066 2.192222 7.283715 3.450840 1.094619 3.911756 2.164608 8.593368 7.205703 3.433429 9.653238 8.454575 9.604106 2.411362 2.294248 5.094809 5.924970 6.527330 4.357716 0.000000 4.621162 7.956649 4.658497 7.165731 8.438727 5.873817 6.583918 5.080358 6.994785 3.435687 8.687360 2.165525 3.912878 1.095436 3.433256 10.074829 7.794742 2.179427 10.609574 8.491691 9.900910 6.436096 5.761952 7.197595 6.894873 9.138784 2.490596 5.007175 0.000000 6.161463 6.969494 4.645868 7.246954 8.622495 4.906845 7.073427 5.836144 6.384711 3.442596 9.408255 3.923381 2.169806 3.434886 1.095426 10.759373 9.086122 2.179731 11.690395 10.186828 11.442608 4.886323 4.412727 7.312023 7.933745 8.889815 5.013978 2.478015 4.344980 0.000000 7.149195 4.660428 6.839795 4.056636 2.653931 6.318340 4.976346 6.336195 4.835401 8.213214 2.184373 8.863086 9.099469 10.227591 10.433768 1.096723 3.448426 10.953060 2.178143 3.919054 3.448055 6.762146 6.877591 5.300712 4.739866 2.492629 8.443143 8.893374 10.826833 11.169838 0.000000 3.775056 4.108867 3.815840 2.544896 2.747391 4.148326 2.871963 3.262909 3.399229 4.839263 2.185019 4.996969 6.058434 6.295687 7.164804 3.449727 1.094529 7.275647 3.921346 2.177155 3.445894 5.074043 4.619172 3.934205 2.539373 3.653633 4.377653 6.338972 6.705416 8.111254 4.356416 0.000000 6.149985 8.341433 5.384361 8.134384 9.507086 6.187745 7.738776 6.266505 7.569976 3.936744 10.013573 3.448467 3.443812 2.183213 2.181036 11.411865 9.352540 1.095055 12.125582 10.228319 11.595289 6.477406 5.804441 8.171958 8.341256 10.001300 4.346731 4.335924 2.516455 2.517161 12.021191 8.282910 0.000000 8.384538 6.571407 8.388655 5.854182 4.607572 8.111483 6.634842 7.795937 6.697418 9.630545 3.439061 9.988861 10.669076 11.292186 11.895999 2.167369 3.922909 12.189218 1.095784 3.435250 2.181780 8.762684 8.556353 7.186615 6.111668 4.752866 9.388074 10.649086 11.702451 12.722654 2.497800 5.017059 13.205437 0.000000 5.769981 6.208743 6.181344 4.927756 4.657437 6.573747 5.232245 5.586015 5.756957 6.988368 3.436043 6.805132 8.242725 7.920344 9.179537 3.918153 2.168715 9.044882 3.435490 1.095804 2.178310 7.542663 6.891833 6.230769 4.597919 5.451598 6.005574 8.643528 8.053983 10.160364 5.014834 2.493731 9.939921 4.345854 0.000000 7.846177 7.207074 8.146951 6.198052 5.361765 8.233278 6.747132 7.518145 7.074103 9.151871 3.934343 9.160999 10.334389 10.338108 11.386120 3.446124 3.449338 11.396315 2.184572 2.182404 1.094777 9.096545 8.584480 7.564581 6.068200 5.880230 8.410295 10.566522 10.537077 12.312209 4.352120 4.349509 12.326058 2.518576 2.515814 0.000000 0.6897319 0.1497218 0.1375713 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= 232 232 232 232 232 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10509 LenP2D= 33736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.712414251326 -931.399360767724 0.313053483602 -932.033854566150 -0.634493798426 -932.126463052551 -0.092608486401 -932.151845883942 -0.025382831390 -932.159553581856 -0.007707697915 -932.160573345132 -0.001019763276 -932.160626455781 -0.000053110649 -932.160645881341 -0.000019425560 -932.160670004649 -0.000024123308 -932.160674160324 -0.000004155675 -932.160671068420 0.000003091904 -932.160675061958 -0.000003993538 -932.160675216676 -0.000000154718 -932.160675221574 -0.000000004899 -932.160675221664 -0.000000000090 -932.160675221750 -0.000000000085 -932.160675221788 -0.000000000038 -932.160675222 18 9.288960524590e+02 -5.354100603539e+03 1.902121628903e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 3.23822920e-01 -7.79123775e-01 3.83268514e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016758006 0.029766739 0.030065594 -0.021600708 -0.006699637 -0.035959353 0.008286798 0.013922366 0.006926063 -0.021569341 -0.009924740 -0.010417175 -0.011107836 0.003601972 0.002209516 -0.004782782 0.012502343 0.003187740 0.010861059 0.006318404 -0.005081048 0.001421862 -0.030212862 -0.017373263 0.021652559 -0.010176161 0.022013954 -0.020199681 -0.014780377 0.007368501 -0.002296233 0.003290719 -0.000648734 -0.003611425 0.021403173 0.006200270 0.010388675 -0.010956898 -0.008482242 0.000387343 0.004929367 0.002115662 0.006134914 -0.001256801 -0.004816900 -0.007804963 -0.009970808 0.003750492 0.013467547 0.007841659 -0.002887028 0.014004213 0.006961474 -0.003727348 -0.005128385 -0.002282481 0.000772013 0.001035908 0.002284318 -0.000521420 -0.008864514 0.015842492 -0.003772198 0.003043493 -0.011146831 -0.001511443 0.003904810 -0.000199528 -0.000592495 0.002277478 -0.008790123 0.010021221 -0.000077368 0.000923236 0.001741382 -0.004990547 -0.007911655 -0.000941768 -0.004217806 -0.003116440 0.003823982 -0.003590376 -0.005846332 -0.000805645 -0.000013287 0.005460064 0.002695864 0.003746205 -0.003005148 -0.003921347 -0.002475085 -0.006436373 0.001845257 0.005297763 -0.004748003 0.000488686 0.005619914 0.003177982 -0.001466669 -0.006359297 -0.000766373 0.000764076 0.003879593 0.004587691 -0.001748215 -0.003478508 0.005413575 -0.001315982 0.035959353 0.010170885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -932.185114849304 -932.185166708296 -0.000051858992 -932.185167148552 -0.000000440256 -932.185325568872 -0.000158420320 -932.185328627713 -0.000003058841 -932.185326402093 0.000002225620 -932.185329216094 -0.000002814001 -932.185329321409 -0.000000105315 -932.185329321635 -0.000000000226 -932.185329321738 -0.000000000103 -932.185329321800 -0.000000000063 -932.185329322 11 9.276297351729e+02 -5.275762256910e+03 1.863607119411e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194302 IEndB= 194302 NGot= 402653184 MDV= 402533363 LenX= 402533363 LenY= 402475322 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13253 0.85916 0.97501 0.86322 1.24983 1.03653 1.08835 0.40277 0.31488 0.31227 1.13253 0.85917 0.97409 0.86392 1.25994 1.03801 1.07499 0.40014 0.36006 0.28798 1.15919 0.83103 0.81825 0.73440 1.00273 1.05490 1.02055 0.19501 0.25246 0.16353 1.15922 0.83106 0.82661 0.68678 0.87608 1.19397 0.98942 0.08869 0.39648 0.09248 1.15923 0.83101 0.82563 0.79810 0.82899 0.99078 1.24306 0.07824 0.17683 0.44440 1.17426 0.81414 0.73134 0.68775 0.89039 0.86600 0.90778 0.12538 0.13333 0.16617 1.17428 0.81411 0.73367 0.68557 0.88718 0.95806 0.81452 0.11661 0.21578 0.08329 1.17452 0.81414 0.78957 0.24816 0.86850 0.80541 0.81302 0.10124 0.11508 0.10593 1.17450 0.81405 0.78902 0.21556 0.89726 0.77533 0.82385 0.12095 0.14284 0.07862 1.17440 0.81411 0.76396 0.31656 0.80543 0.91415 0.84751 -0.10925 -0.12820 0.14802 1.17444 0.81409 0.77140 0.32568 0.90231 0.86348 0.79522 -0.14703 -0.13368 0.20001 1.17437 0.81407 0.75543 0.53725 0.92259 0.88778 0.80728 0.11522 0.10291 0.20642 1.17434 0.81410 0.74983 0.54347 0.89682 0.91543 0.81598 0.03029 0.17417 0.23044 1.17442 0.81412 0.75610 0.53425 0.89284 0.92383 0.78696 0.00108 0.14590 0.19504 1.17441 0.81412 0.75432 0.53686 0.90277 0.90792 0.79492 0.09273 0.03476 0.22035 1.17433 0.81415 0.74693 0.54369 0.89473 0.93475 0.80125 0.06269 0.18319 0.25732 1.17433 0.81415 0.74878 0.52069 0.93798 0.89471 0.80051 0.15336 0.01352 0.26407 1.17441 0.81417 0.75550 0.53363 0.91684 0.89794 0.79052 0.14486 0.02350 0.19188 1.17443 0.81417 0.75757 0.51534 0.93626 0.91181 0.75136 0.13855 -0.04329 0.24277 1.17443 0.81413 0.75633 0.52892 0.91586 0.93434 0.74899 -0.02157 0.13240 0.24092 1.17439 0.81421 0.75258 0.52358 0.91427 0.92154 0.77597 0.05082 0.07945 0.25147 0.50699 0.23956 0.50559 0.20791 0.50695 0.22771 0.50585 0.20399 0.48850 0.19527 0.51081 0.20988 0.51814 0.23812 0.51531 0.25381 0.51572 0.25491 0.51439 0.25699 0.51488 0.24201 0.51534 0.25157 0.51605 0.25816 0.51590 0.25849 0.51561 0.25507 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 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.234561 -0.250840 -0.232060 -0.140781 -0.376264 -0.496543 -0.483072 0.164423 0.168030 0.453309 0.434088 -0.323317 -0.344877 -0.224549 -0.233159 -0.413036 -0.322079 -0.243242 -0.198978 -0.224746 -0.258276 0.253450 0.286495 0.265345 0.290158 0.316231 0.279308 0.243744 0.230884 0.229372 0.228629 0.243108 0.233090 0.225783 0.225604 0.229329 0.00000 3.57942959e-01 -4.55921342e-01 -7.94793583e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9098 -1.1588 -0.2020 1.4871 -104.7240 -112.0272 -138.6803 -1.5228 -9.5146 -6.8537 13.7532 6.4499 -20.2031 -1.5228 -9.5146 -6.8537 5.4700 15.8773 -3.2748 6.2340 4.7012 -46.5726 6.4736 -5.2383 14.0507 12.2116 -7540.4359 -1305.4107 -811.1600 139.5040 -42.1545 29.8505 -124.4634 27.8384 -149.5519 -1453.1132 -1691.8087 -404.9053 -5.0773 26.2413 -13.4388 0 -932.1853293 7.394E-9 5.41E-5 10.2251502,4.7953797,-15.0205299,-1.1321656,-7.0738369,-5.0955485 C01 [X(C16H15N3O2)] 0.357943 -0.4559213 -0.0794794 @ -0.000049074 0.000020890 0.000059986 0.000017234 -0.000005958 -0.000050197 0.000155487 0.000094746 0.000005635 0.000140011 -0.000011828 0.000061403 -0.000054164 -0.000162928 0.000046981 -0.000029528 0.000014493 0.000042050 -0.000053333 -0.000034767 -0.000127116 0.000007782 -0.000050343 -0.000066331 -0.000050450 0.000025670 0.000066728 -0.000167507 -0.000103096 0.000021369 -0.000069286 0.000285003 -0.000037688 0.000067569 0.000127182 -0.000017444 0.000040795 0.000002116 -0.000033107 0.000017111 -0.000068439 -0.000034542 -0.000039157 0.000013670 0.000024591 -0.000005595 -0.000080301 0.000020457 0.000031223 -0.000006772 -0.000014028 0.000025061 0.000032657 0.000005464 0.000013059 0.000022943 -0.000001695 -0.000048538 -0.000022055 0.000001710 0.000010310 0.000000504 0.000001061 0.000019340 -0.000004149 -0.000009852 0.000009052 -0.000008014 -0.000014739 -0.000008904 0.000000429 0.000027242 0.000003737 0.000017438 0.000022469 0.000007177 -0.000014918 -0.000020363 0.000018527 -0.000025439 -0.000000787 -0.000004313 -0.000012009 -0.000004294 -0.000019246 0.000012392 0.000005489 -0.000006303 -0.000018901 -0.000007583 0.000005967 0.000006346 0.000009798 0.000014167 -0.000044584 0.000016105 -0.000004169 -0.000006194 -0.000006007 -0.000005971 -0.000004169 0.000004544 0.000007504 0.000006900 0.000002103 0.000004424 0.000001487 0.000000587 266.19009999999986 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,6,7,11,10,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s3s7;s2s4s6;s3;s5;s10;s10;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s7;s7;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000073244 EM64L-G09RevD.01 7-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 266.19009999999986 0 1 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,6,7,11,10,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s3s7;s2s4s6;s3;s5;s10;s10;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s7;s7;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24306.inp" -scrdir="/scratch/" chk=000073244-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000073244 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000288 0.000060 0.072822 0.028940 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.156588e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1552.3400478082 240 564 240 74 74 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 36 36 36 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 0 266.19009999999986 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,6,7,11,10,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s3s7;s2s4s6;s3;s5;s10;s10;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s7;s7;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.466156 0.000000 2.359764 3.696482 0.000000 3.627142 2.331753 2.814406 0.000000 4.741580 2.765927 4.221195 1.413325 0.000000 3.683267 2.447442 1.486461 2.458466 3.771093 0.000000 2.423199 3.656299 2.487360 1.476841 2.464636 2.813101 0.000000 1.263946 4.220011 1.399401 2.514828 3.778377 2.497748 1.536109 0.000000 4.207580 1.266988 2.549996 1.383456 2.408332 1.530384 2.492059 2.956843 0.000000 2.900391 4.813199 1.448069 4.232971 5.628617 2.506216 3.856739 2.495475 3.815626 0.000000 5.202714 3.686026 4.978960 2.443432 1.429105 4.747723 3.301086 4.438326 3.426409 6.280603 0.000000 2.876418 5.914943 2.496183 5.057011 6.378382 3.776006 4.514247 3.018702 4.883851 1.419757 6.785203 0.000000 4.197667 5.162730 2.477901 5.120028 6.514323 2.890130 4.912209 3.707336 4.384752 1.419621 7.306484 2.451793 0.000000 4.155660 7.071633 3.780178 6.425468 7.755455 4.911789 5.911189 4.403548 6.129680 2.448001 8.141755 1.410151 2.817467 0.000000 5.158699 6.461440 3.773181 6.477963 7.869561 4.276483 6.222593 4.903237 5.745149 2.454798 8.580619 2.827997 1.411533 2.437961 0.000000 6.555289 4.591903 6.374414 3.726475 2.441728 6.029235 4.590984 5.825263 4.606440 7.688216 1.420782 8.199508 8.675660 9.548482 9.959793 0.000000 4.699331 4.291003 4.737081 2.869135 2.493777 4.852951 3.417929 4.150688 3.816420 5.853901 1.418129 6.083081 7.020551 7.385367 8.172426 2.455269 0.000000 5.151188 7.318065 4.289346 7.045299 8.422959 5.125416 6.652640 5.193152 6.503902 2.841691 8.958097 2.457034 2.450631 1.414133 1.412119 10.360669 8.340871 0.000000 7.330595 5.763560 7.342425 4.891728 3.737198 7.137338 5.648917 6.747638 5.773952 8.563901 2.449736 8.896884 9.630351 10.200054 10.843553 1.408912 2.827150 11.110040 0.000000 5.741004 5.534465 5.988666 4.280776 3.771938 6.186714 4.750216 5.378629 5.174235 6.978560 2.447540 7.010531 8.185268 8.227132 9.244514 2.822375 1.412522 9.271871 2.439339 0.000000 6.989619 6.177551 7.189858 5.126311 4.267138 7.217287 5.725321 6.570165 6.023054 8.265554 2.839565 8.382990 9.424941 9.616410 10.533288 2.454387 2.457296 10.628262 1.416127 1.412789 0.000000 4.135438 2.875127 2.151925 3.025692 4.245354 1.110732 3.207003 3.014980 2.152274 3.003799 5.418500 4.379127 3.041678 5.418242 4.419181 6.624662 5.709879 5.447676 7.835773 7.088161 8.048847 0.000000 4.456031 2.585158 2.116806 3.275926 4.482938 1.101329 3.821435 3.361324 2.113884 2.600228 5.320307 3.840835 2.642388 4.774459 3.885367 6.560356 5.333820 4.804682 7.593285 6.575628 7.612954 1.781308 0.000000 2.915930 4.039711 3.023865 2.142135 2.917390 3.176730 1.110275 2.172042 2.967326 4.342794 3.985348 5.129094 5.217594 6.472886 6.547129 5.118232 4.354748 7.094960 6.280746 5.678382 6.527624 3.183613 4.269559 0.000000 2.544273 4.435768 3.329961 2.107959 2.597124 3.832021 1.100192 2.134436 3.363509 4.585751 3.022284 4.971156 5.777961 6.368840 7.016813 4.233833 2.965242 7.277772 5.126893 4.144723 5.099863 4.302152 4.775702 1.780851 0.000000 5.573249 2.436404 4.747984 2.026162 1.028044 3.990256 3.224489 4.512142 2.520714 6.145742 2.094555 7.040795 6.857439 8.383995 8.233872 2.657165 3.327531 8.921702 4.039081 4.507846 4.802906 4.313213 4.609669 3.462122 3.529460 0.000000 2.336402 6.063985 2.728537 4.857855 6.071219 4.127343 4.196255 2.764160 4.968069 2.180844 6.307824 1.090683 3.442066 2.173488 3.918606 7.701936 5.467978 3.443375 8.292700 6.288349 7.682087 4.832853 4.355331 4.920177 4.422225 6.850631 0.000000 4.705466 4.704444 2.714103 4.989258 6.337558 2.577922 4.939861 3.995445 4.075066 2.192222 7.283714 3.450841 1.094619 3.911756 2.164608 8.593368 7.205704 3.433429 9.653237 8.454575 9.604106 2.411361 2.294249 5.094809 5.924970 6.527330 4.357716 0.000000 4.621162 7.956649 4.658497 7.165732 8.438728 5.873817 6.583919 5.080358 6.994786 3.435687 8.687360 2.165524 3.912879 1.095436 3.433257 10.074829 7.794743 2.179427 10.609574 8.491692 9.900911 6.436096 5.761952 7.197596 6.894873 9.138785 2.490597 5.007176 0.000000 6.161463 6.969494 4.645869 7.246954 8.622496 4.906845 7.073428 5.836144 6.384712 3.442596 9.408256 3.923381 2.169805 3.434886 1.095426 10.759374 9.086122 2.179732 11.690395 10.186829 11.442609 4.886324 4.412727 7.312023 7.933746 8.889816 5.013979 2.478016 4.344981 0.000000 7.149195 4.660428 6.839795 4.056636 2.653931 6.318340 4.976345 6.336195 4.835401 8.213214 2.184373 8.863087 9.099469 10.227591 10.433767 1.096723 3.448426 10.953061 2.178143 3.919054 3.448055 6.762146 6.877591 5.300712 4.739867 2.492629 8.443142 8.893374 10.826834 11.169838 0.000000 3.775057 4.108867 3.815840 2.544897 2.747391 4.148326 2.871963 3.262909 3.399229 4.839263 2.185019 4.996970 6.058435 6.295687 7.164804 3.449727 1.094529 7.275648 3.921346 2.177155 3.445894 5.074044 4.619172 3.934205 2.539373 3.653634 4.377653 6.338972 6.705417 8.111255 4.356416 0.000000 6.149984 8.341433 5.384360 8.134383 9.507085 6.187745 7.738776 6.266505 7.569976 3.936743 10.013573 3.448467 3.443812 2.183213 2.181036 11.411864 9.352540 1.095054 12.125581 10.228318 11.595289 6.477406 5.804441 8.171958 8.341255 10.001300 4.346731 4.335924 2.516455 2.517161 12.021191 8.282909 0.000000 8.384539 6.571408 8.388655 5.854183 4.607573 8.111484 6.634842 7.795937 6.697418 9.630546 3.439062 9.988861 10.669077 11.292186 11.896000 2.167370 3.922909 12.189219 1.095784 3.435250 2.181780 8.762685 8.556353 7.186615 6.111669 4.752866 9.388074 10.649086 11.702452 12.722655 2.497800 5.017059 13.205437 0.000000 5.769981 6.208743 6.181343 4.927757 4.657437 6.573747 5.232244 5.586015 5.756957 6.988367 3.436042 6.805132 8.242725 7.920344 9.179536 3.918153 2.168715 9.044882 3.435491 1.095804 2.178310 7.542662 6.891833 6.230769 4.597919 5.451598 6.005574 8.643528 8.053983 10.160365 5.014834 2.493731 9.939920 4.345854 0.000000 7.846177 7.207074 8.146951 6.198052 5.361765 8.233277 6.747132 7.518145 7.074103 9.151871 3.934342 9.160999 10.334389 10.338108 11.386119 3.446124 3.449337 11.396315 2.184572 2.182404 1.094777 9.096544 8.584480 7.564581 6.068200 5.880230 8.410294 10.566521 10.537078 12.312209 4.352121 4.349508 12.326057 2.518576 2.515814 0.000000 C16H15N3O2 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 0 266.19009999999986 AuxInfo=1/0/N:21,18,19,20,14,15,16,17,12,13,6,7,11,10,8,9,5,3,4,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,20.1,21.1/rA:36O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s3;s4;s1s3s7;s2s4s6;s3;s5;s10;s10;s12;s13;s11;s11;s14s15;s16;s17;s19s20;s6;s6;s7;s7;s5;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6897319 0.1497218 0.1375713 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10509 LenP2D= 33736. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 8.69D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -931.758041917989 -931.314047546384 0.443994371605 -931.930242851604 -0.616195305221 -932.173849727672 -0.243606876067 -932.173856814201 -0.000007086529 -932.184306000802 -0.010449186601 -932.185081125547 -0.000775124744 -932.185225709293 -0.000144583747 -932.185260986758 -0.000035277465 -932.185323177126 -0.000062190368 -932.185325951520 -0.000002774394 -932.185325749886 0.000000201635 -932.185327567550 -0.000001817665 -932.185327807708 -0.000000240158 -932.185327821899 -0.000000014191 -932.185327822261 -0.000000000362 -932.185327822274 -0.000000000013 -932.185327822 17 9.276297860991e+02 -5.275762148056e+03 1.863606986326e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194698 IEndB= 194698 NGot= 402653184 MDV= 402532967 LenX= 402532967 LenY= 402474926 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 402652580 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 111 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 4.57D+02 9.14D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.10D+02 1.72D+00. 108 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.34D-01 6.53D-02. 108 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 2.40D-04 9.63D-04. 88 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 5.19D-08 1.93D-05. 11 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 5.83D-12 2.05D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.62D-15 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 198.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.424 -3.040 196.056 16.574 0.490 121.668 439.060 -6.091 425.201 39.779 -19.000 233.008 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3753.400S Wed Jun 7 06:57:54 2017 -18.75854 -18.75568 -14.08874 -14.06957 -14.05852 -10.02609 -10.02582 -9.97292 -9.96824 -9.96531 -9.95596 -9.92145 -9.91880 -9.91578 -9.91452 -9.91394 -9.91000 -9.90925 -9.90893 -9.90729 -9.90189 -0.99203 -0.97086 -0.93147 -0.89235 -0.81803 -0.78444 -0.76470 -0.71013 -0.70381 -0.68844 -0.67934 -0.67428 -0.65154 -0.60634 -0.56976 -0.56251 -0.55613 -0.53847 -0.51573 -0.49822 -0.49480 -0.48405 -0.46572 -0.45702 -0.44158 -0.43470 -0.41868 -0.41551 -0.40904 -0.39851 -0.39416 -0.38972 -0.38476 -0.37818 -0.37464 -0.37179 -0.36407 -0.34700 -0.33497 -0.33353 -0.32531 -0.31930 -0.31627 -0.30661 -0.28751 -0.26918 -0.24276 -0.23797 -0.23458 -0.22883 -0.21937 -0.20975 -0.18765 -0.06816 -0.05258 -0.04613 -0.04106 -0.02788 -0.02652 0.04223 0.05801 0.06692 0.07595 0.08577 0.09128 0.09345 0.10376 0.10787 0.11273 0.11634 0.12376 0.13097 0.13380 0.13458 0.14024 0.14558 0.15173 0.15739 0.16294 0.17223 0.18538 0.19065 0.20098 0.20279 0.21509 0.21744 0.22469 0.22694 0.23520 0.24326 0.25586 0.26025 0.26453 0.26794 0.27736 0.27965 0.28831 0.29064 0.29156 0.30869 0.31220 0.32253 0.33212 0.33471 0.33884 0.34472 0.35615 0.35680 0.35916 0.36122 0.36485 0.36918 0.37256 0.38498 0.38982 0.39135 0.39479 0.40166 0.40487 0.40907 0.41360 0.41775 0.42454 0.42882 0.43415 0.43883 0.45325 0.45977 0.46544 0.48209 0.48377 0.48676 0.49337 0.50361 0.50896 0.52856 0.54802 0.56464 0.58662 0.59349 0.60431 0.60805 0.61193 0.62136 0.64123 0.64297 0.65110 0.66302 0.67151 0.69138 0.69841 0.71831 0.72910 0.74734 0.75893 0.76826 0.79440 0.80443 0.82122 0.84210 0.86384 0.87718 0.88410 0.90004 0.90541 0.91294 0.91951 0.92886 0.94425 0.95555 0.96988 0.98399 0.99329 1.00630 1.01415 1.03290 1.05364 1.06041 1.11028 1.11283 1.12305 1.12845 1.14012 1.18169 1.19086 1.22937 1.27620 1.28843 1.30667 1.31970 1.32808 1.42730 1.47298 1.48534 1.50859 1.54392 1.66703 1.67501 22.27523 22.28930 22.39818 22.43855 22.53432 22.53781 22.54823 22.55268 22.57911 22.59376 22.62426 22.63305 22.66819 22.67355 22.76192 22.77107 31.43962 31.50718 31.51757 41.53503 41.54447 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 O O N N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.234505 -0.250842 -0.231836 -0.140718 -0.376204 -0.496622 -0.483155 0.164252 0.168009 0.453215 0.433976 -0.323434 -0.344807 -0.224505 -0.233158 -0.413077 -0.321984 -0.243235 -0.198956 -0.224758 -0.258304 0.253473 0.286507 0.265348 0.290167 0.316237 0.279354 0.243722 0.230879 0.229391 0.228642 0.243101 0.233095 0.225771 0.225614 0.229346 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N C C C C C C C C C C C C C C C C -0.234505 -0.250842 -0.231836 -0.140718 -0.059967 0.043358 0.072361 0.164252 0.168009 0.453215 0.433976 -0.044080 -0.101086 0.006373 -0.003767 -0.184436 -0.078883 -0.010141 0.026816 0.000856 -0.028958 0.00000 -3.62911102e-01 4.55166328e-01 5.81270484e-02 2.76424356e+02 -3.03971250e+00 1.96055823e+02 1.65742971e+01 4.89729377e-01 1.21667564e+02 -5.6307 -0.0006 -0.0001 0.0004 1.6111 5.2041 17.6957 26.1952 41.5648 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5760 26.1656 41.5365 53.1440 59.8937 82.1863 127.1352 165.4526 175.2101 196.3178 221.8166 258.2219 285.4564 298.0137 324.6208 373.8576 404.3359 407.0741 427.4923 452.1696 455.5372 503.8887 513.8976 533.5320 554.7110 588.4029 612.0980 613.5034 630.8155 650.4366 692.6762 694.5635 702.1191 742.2835 756.0959 768.5327 812.4719 826.4533 832.7613 842.1596 890.5009 907.6261 913.3171 962.2674 967.0432 977.5576 981.7332 983.2777 984.2984 987.2675 992.5224 1023.2730 1032.1194 1074.6224 1086.2121 1094.1617 1125.4805 1171.8005 1176.5475 1183.6812 1194.6557 1200.8713 1217.1788 1227.8619 1247.3010 1275.2785 1282.0217 1288.9337 1317.6285 1333.1159 1371.6033 1380.8857 1389.3649 1400.9133 1436.9169 1443.6748 1458.6147 1477.8237 1483.9245 1487.2574 1500.9711 1590.2153 1597.8489 1603.4384 1610.8718 1617.5271 1621.4021 2959.3530 2965.5955 3089.1617 3102.3406 3122.3817 3131.6687 3131.7724 3141.7280 3144.2512 3154.8523 3156.4112 3168.8217 3170.3395 3202.4405 3463.7582 5.5793 4.7060 3.8145 5.3699 6.7562 6.0257 3.8879 3.0185 4.1594 4.2317 4.9408 3.3774 3.7661 4.3264 4.6486 4.9040 2.8949 2.9128 7.8714 5.9727 2.5388 3.7043 3.4154 5.2440 3.4336 4.0199 6.2645 6.2142 4.6036 4.7726 1.9845 2.0221 5.2437 3.6623 1.7232 2.0544 4.3082 1.3583 1.2759 3.1835 1.4554 1.5136 3.3342 1.3719 1.3922 1.9826 2.8447 1.8971 2.0221 4.9355 1.3888 2.1542 2.1928 3.3382 1.6780 1.9160 3.2563 1.0483 1.0504 1.1206 1.5234 1.1387 1.4973 2.5765 2.3279 3.5179 2.1102 1.8148 1.3849 1.3262 2.8153 3.9772 4.7265 2.9593 2.1579 2.1775 1.1279 1.2242 2.3592 2.1608 1.4792 6.4338 5.9560 7.4745 7.0053 7.4323 6.8717 1.0692 1.0700 1.0917 1.0924 1.0865 1.0851 1.0866 1.0893 1.0929 1.0940 1.0946 1.1001 1.1012 1.0949 1.0754 0.0010 0.0019 0.0039 0.0089 0.0143 0.0240 0.0370 0.0487 0.0752 0.0961 0.1432 0.1327 0.1808 0.2264 0.2886 0.4038 0.2788 0.2844 0.8475 0.7195 0.3104 0.5541 0.5314 0.8795 0.6225 0.8200 1.3829 1.3781 1.0793 1.1896 0.5610 0.5747 1.5230 1.1889 0.5804 0.7149 1.6756 0.5466 0.5213 1.3303 0.6800 0.7346 1.6387 0.7485 0.7671 1.1162 1.6154 1.0807 1.1543 2.8343 0.8061 1.3290 1.3763 2.2713 1.1665 1.3515 2.4302 0.8481 0.8567 0.9250 1.2810 0.9675 1.3070 2.2886 2.1339 3.3709 2.0435 1.7764 1.4167 1.3886 3.1205 4.4683 5.3756 3.4219 2.6251 2.6739 1.4138 1.5753 3.0608 2.8161 1.9635 9.5859 8.9594 11.3224 10.7102 11.4571 10.6438 5.5168 5.5445 6.1381 6.1945 6.2411 6.2700 6.2789 6.3346 6.3658 6.4157 6.4253 6.5085 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