Gaussian 09 GINC-KIMIK2024 CBGUSER 000279435 EM64L-G09RevD.01 22-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 252.18669999999986 0 1 AuxInfo=1/0/N:17,16,15,11,10,18,20,19,13,7,12,14,6,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,20.1/rA:30O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s7;s2s4s8;s6;s7;s4;s1s2;s3s12;s10;s11s15;s13;s12;s5s14;s5s18;s10;s11;s15;s16;s18;s17;s17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23284.inp" -scrdir="/scratch/" chk=000279435.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 000279435 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 19 20 13 6 9 13 8 14 9 12 19 20 7 10 8 11 9 15 21 16 22 14 18 17 19 16 23 24 26 27 28 20 25 29 30 1.2092 1.45 1.4231 1.4489 1.3151 1.3952 1.3285 1.4003 1.3297 1.3871 1.4335 1.3908 1.458 1.3897 1.4986 1.4021 1.0939 1.4017 1.0908 1.4308 1.4254 1.4853 1.4402 1.4 1.0918 1.0895 1.1052 1.1016 1.1052 1.3798 1.0901 1.1002 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 8 9 19 2 2 7 6 6 8 3 3 7 2 2 4 6 6 15 7 7 16 4 4 14 1 1 2 3 3 12 10 10 16 11 11 15 13 13 13 26 26 27 12 12 20 5 5 14 5 5 18 2 2 2 3 4 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 9 13 13 14 12 20 7 10 10 8 11 11 7 9 9 4 8 8 15 21 21 16 22 22 14 18 18 2 17 17 12 19 19 16 23 23 15 24 24 26 27 28 27 28 28 20 25 25 14 29 29 18 30 30 107.1529 124.6459 128.2012 115.6541 115.055 118.9736 110.1741 128.6286 121.1973 107.6712 120.3863 131.9425 131.7871 122.0312 106.1817 128.2345 108.8201 122.9454 117.4891 121.1439 121.367 118.3149 120.2943 121.3908 121.6618 119.7081 118.6301 117.5007 125.7351 116.7642 122.6525 119.2887 118.0588 121.6821 118.8461 119.4718 120.9304 119.4454 119.6242 112.5939 110.7675 112.5908 107.7997 104.9526 107.804 118.5942 119.2117 122.1942 122.323 118.3165 119.3604 123.4203 114.4853 122.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 13 13 6 6 13 13 6 6 9 9 14 14 8 8 12 12 9 9 20 20 19 19 2 2 10 10 2 2 7 7 6 6 11 11 6 6 8 8 3 3 7 7 6 6 21 21 7 7 22 22 4 4 18 18 4 4 14 14 1 1 1 2 2 2 3 3 12 12 10 10 23 23 12 12 25 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 6 6 6 6 9 9 9 9 13 13 13 13 8 8 14 14 9 9 12 12 19 19 20 20 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 20 7 10 7 10 4 8 4 8 1 17 1 17 7 9 12 19 2 8 14 18 14 29 18 30 8 11 8 11 15 21 15 21 3 9 3 9 16 22 16 22 2 4 2 4 16 23 16 23 15 24 15 24 3 19 3 19 20 25 20 25 26 27 28 26 27 28 5 29 5 29 11 24 11 24 5 30 5 30 -0.0043 179.9957 -179.9956 0.0045 -179.9942 0.0036 -0.0033 179.9945 -0.0004 -179.9973 -179.9898 0.0132 -179.9978 -0.0005 0.0012 -179.9993 -179.9997 0.0028 -0.002 179.9978 0.0004 -179.9993 0.0012 -179.9986 0.0033 -179.9969 -179.9968 0.0031 179.9974 -0.005 -0.0025 179.9951 179.9966 -0.001 -0.0032 179.9992 -0.0021 179.9992 179.9977 -0.001 -179.9995 -0.0016 -0.0017 179.9963 0.0012 -179.9991 -179.9964 0.0034 0.0008 -179.9991 179.9995 -0.0004 0.0001 -179.9994 -179.9998 0.0007 -179.9992 0.001 0.0007 -179.9991 120.7974 0.006 -120.7888 -59.206 -179.9974 59.2078 179.9992 -0.0011 -0.0013 179.9984 -0.0004 179.9995 179.9999 -0.0002 -0.0017 179.998 179.9981 -0.0022 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 175 180 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8773 LenP2D= 29092. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.42D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00960 0.01009 0.01045 0.01160 0.01277 0.01441 0.01484 0.01630 0.01653 0.01683 0.01693 0.01760 0.01798 0.01888 0.01984 0.02032 0.02071 0.02079 0.02085 0.02138 0.02148 0.02160 0.02191 0.02256 0.02313 0.07371 0.07634 0.14159 0.15522 0.16000 0.16000 0.16000 0.16000 0.16000 0.16005 0.16031 0.16084 0.19975 0.21922 0.22406 0.22757 0.23036 0.24163 0.24594 0.24827 0.25000 0.25000 0.25000 0.25336 0.26300 0.28970 0.32728 0.33082 0.33116 0.33533 0.33681 0.33756 0.34027 0.34336 0.34607 0.34734 0.34819 0.34902 0.35213 0.36074 0.37536 0.37983 0.38321 0.40719 0.40928 0.42122 0.43861 0.44257 0.44986 0.45464 0.46410 0.46502 0.47766 0.48922 0.55317 0.57731 0.59806 0.65744 0.92286 RFO step: Lambda=-4.04213018D-06. 1 2 3 0.00153465 0.00000389 0.00000000 0.00000284 0.00000119 0.00000119 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 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 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 2.37832 2.73765 2.68364 2.71614 2.53629 2.62963 2.52253 2.63757 2.54730 2.62102 2.70451 2.66341 2.74225 2.66608 2.77086 2.67537 2.05828 2.66426 2.06766 2.74294 2.69438 2.86010 2.70803 2.68400 2.07041 2.06878 2.08401 2.07856 2.08408 2.64407 2.06680 2.07033 2.06891 1.87727 2.16673 2.23918 2.00289 1.99469 2.04994 1.90673 2.26494 2.11152 1.87477 2.11191 2.29650 2.27326 2.13813 1.87180 2.22314 1.89421 2.16583 2.04718 2.11323 2.12278 2.06560 2.09287 2.12472 2.12846 2.09798 2.05675 2.08186 2.14175 2.05958 2.13638 2.08652 2.06028 2.13128 2.06938 2.08252 2.09888 2.09541 2.08889 1.94542 1.87433 1.94466 1.92786 1.84508 1.92741 2.07655 2.08245 2.12418 2.15852 2.05664 2.06802 2.16432 2.00974 2.10912 0.00038 -3.14026 -3.14114 0.00141 3.14095 -0.00086 -0.00071 3.14066 0.00132 -3.13796 -3.14019 0.00372 3.14096 -0.00024 -0.00031 3.14158 3.14121 -0.00013 -0.00042 3.14141 -0.00006 3.14141 0.00023 -3.14149 0.00025 -3.14032 3.14099 0.00041 3.14004 -0.00146 -0.00050 3.14119 3.14117 -0.00077 -0.00159 3.13966 -0.00008 3.14116 -3.14037 0.00086 -3.14089 0.00049 0.00102 -3.14079 0.00028 -3.14132 -3.14141 0.00018 -0.00015 3.14154 -3.14138 0.00031 0.00068 -3.14120 -3.14114 0.00017 3.14135 -0.00011 -0.00002 -3.14147 2.11718 0.00337 -2.10942 -1.02681 -3.14062 1.02977 3.14118 -0.00029 -0.00013 3.14158 0.00004 3.14155 -3.14154 -0.00004 -0.00019 3.14154 3.14126 -0.00019 -0.00041 -0.00008 0.00034 -0.00096 -0.00029 -0.00006 -0.00021 -0.00012 -0.00032 -0.00003 -0.00004 -0.00030 0.00016 -0.00017 0.00001 -0.00001 0.00008 0.00008 -0.00002 -0.00009 -0.00001 -0.00014 0.00015 -0.00016 -0.00003 -0.00001 0.00004 0.00001 0.00004 -0.00020 -0.00001 0.00000 0.00002 -0.00007 0.00005 0.00002 0.00003 -0.00001 0.00014 0.00011 -0.00029 0.00018 0.00000 -0.00014 0.00014 0.00009 -0.00007 -0.00003 -0.00006 -0.00001 0.00008 -0.00001 -0.00011 0.00012 0.00001 -0.00001 0.00000 -0.00005 0.00005 0.00000 0.00000 -0.00010 0.00010 0.00003 -0.00002 -0.00001 -0.00009 0.00010 -0.00001 0.00005 0.00000 -0.00005 0.00017 0.00005 0.00011 -0.00013 -0.00009 -0.00012 -0.00001 0.00004 -0.00003 -0.00011 0.00003 0.00008 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 -0.00004 0.00001 0.00000 0.00003 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00051 0.00000 0.00041 -0.00002 -0.00027 0.00007 0.00000 0.00013 -0.00027 -0.00006 0.00002 -0.00025 0.00015 -0.00021 0.00050 -0.00007 0.00006 0.00001 -0.00006 -0.00028 0.00005 -0.00028 0.00023 -0.00029 -0.00005 -0.00005 0.00000 0.00003 0.00000 -0.00022 -0.00006 0.00005 0.00005 -0.00021 -0.00030 0.00050 0.00024 0.00032 0.00019 0.00026 -0.00033 0.00007 0.00004 -0.00016 0.00012 0.00019 -0.00004 -0.00016 0.00031 0.00006 -0.00037 0.00008 -0.00015 0.00007 0.00006 -0.00001 -0.00005 -0.00009 0.00008 0.00001 -0.00030 -0.00008 0.00037 -0.00006 0.00005 0.00002 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0.00033 0.00021 0.00064 -0.00048 -0.00004 0.00405 -0.00327 0.00484 -0.00248 0.00026 -0.00008 0.00001 0.00001 0.00049 -0.00001 -0.00006 -0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00007 0.00007 -0.00005 -0.00004 -0.00007 -0.00002 0.00007 0.00013 0.00002 0.00032 0.00001 0.00032 0.00000 0.00001 0.00001 0.00002 -0.00033 0.00009 -0.00061 -0.00019 -0.00006 0.00002 -0.00011 -0.00004 0.00001 -0.00004 0.00000 -0.00005 0.00007 0.00006 0.00002 0.00002 -0.00005 -0.00004 -0.00001 0.00001 -0.00369 -0.00325 -0.00238 0.00389 0.00433 0.00521 -0.00003 0.00002 -0.00003 0.00003 0.00002 0.00006 -0.00006 -0.00001 0.00001 0.00001 -0.00001 0.00000 2.37780 2.73749 2.68484 2.71287 2.53577 2.62951 2.52217 2.63728 2.54661 2.62085 2.70437 2.66259 2.74280 2.66557 2.77092 2.67530 2.05856 2.66445 2.06756 2.74275 2.69436 2.85959 2.70857 2.68348 2.07030 2.06873 2.08414 2.07857 2.08423 2.64351 2.06673 2.07036 2.06899 1.87682 2.16721 2.23915 2.00308 1.99479 2.05060 1.90722 2.26367 2.11230 1.87474 2.11120 2.29724 2.27376 2.13776 1.87167 2.22279 1.89433 2.16606 2.04713 2.11231 2.12375 2.06569 2.09274 2.12476 2.12818 2.09823 2.05678 2.08197 2.14101 2.06019 2.13651 2.08635 2.06032 2.13081 2.07011 2.08227 2.09925 2.09550 2.08843 1.94693 1.87454 1.94564 1.92666 1.84483 1.92611 2.07659 2.08278 2.12381 2.15797 2.05664 2.06858 2.16411 2.00964 2.10943 -0.00007 -3.14057 -3.14094 0.00174 3.14116 -0.00021 -0.00119 3.14062 0.00537 -3.14123 -3.13535 0.00124 3.14123 -0.00032 -0.00030 3.14159 -3.14148 -0.00014 -0.00048 3.14139 -0.00003 3.14139 0.00021 -3.14152 0.00032 -3.14025 3.14094 0.00037 3.13997 -0.00147 -0.00043 3.14131 3.14119 -0.00044 -0.00158 3.13998 -0.00007 3.14117 -3.14036 0.00089 -3.14122 0.00058 0.00041 -3.14097 0.00022 -3.14130 -3.14152 0.00014 -0.00013 3.14150 -3.14138 0.00026 0.00075 -3.14113 -3.14112 0.00018 3.14130 -0.00015 -0.00002 -3.14147 2.11349 0.00012 -2.11181 -1.02291 -3.13629 1.03497 3.14115 -0.00026 -0.00016 -3.14158 0.00006 -3.14158 3.14158 -0.00005 -0.00018 3.14155 3.14126 -0.00019 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000961 0.000114 0.008096 0.001535 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.483610e-06 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 1 2 2 2 3 3 4 4 5 5 6 6 7 7 8 10 10 11 11 12 12 13 14 15 15 16 17 17 17 18 18 19 20 13 6 9 13 8 14 9 12 19 20 7 10 8 11 9 15 21 16 22 14 18 17 19 16 23 24 26 27 28 20 25 29 30 1.2586 1.4487 1.4201 1.4373 1.3421 1.3915 1.3349 1.3957 1.348 1.387 1.4312 1.4094 1.4511 1.4108 1.4663 1.4157 1.0892 1.4099 1.0942 1.4515 1.4258 1.5135 1.433 1.4203 1.0956 1.0948 1.1028 1.0999 1.1028 1.3992 1.0937 1.0956 1.0948 -DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0002|-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 6 6 9 8 9 19 2 2 7 6 6 8 3 3 7 2 2 4 6 6 15 7 7 16 4 4 14 1 1 2 3 3 12 10 10 16 11 11 15 13 13 13 26 26 27 12 12 20 5 5 14 5 5 18 2 2 2 3 4 5 6 6 6 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 17 17 17 18 18 18 19 19 19 20 20 20 9 13 13 14 12 20 7 10 10 8 11 11 7 9 9 4 8 8 15 21 21 16 22 22 14 18 18 2 17 17 12 19 19 16 23 23 15 24 24 26 27 28 27 28 28 20 25 25 14 29 29 18 30 30 107.5595 124.1447 128.2958 114.7569 114.2874 117.453 109.2473 129.7715 120.9812 107.4163 121.0037 131.58 130.2479 122.5058 107.2463 127.3766 108.5305 124.0928 117.2948 121.0791 121.6261 118.35 119.9126 121.7374 121.9516 120.2052 117.8432 119.2817 122.713 118.0051 122.4055 119.549 118.0455 122.1135 118.5669 119.3196 120.2569 120.0582 119.6849 111.4644 107.3914 111.4207 110.4584 105.7155 110.4324 118.9778 119.3156 121.7066 123.6741 117.8369 118.4889 124.0063 115.1498 120.8439 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 9 9 13 13 6 6 13 13 6 6 9 9 14 14 8 8 12 12 9 9 20 20 19 19 2 2 10 10 2 2 7 7 6 6 11 11 6 6 8 8 3 3 7 7 6 6 21 21 7 7 22 22 4 4 18 18 4 4 14 14 1 1 1 2 2 2 3 3 12 12 10 10 23 23 12 12 25 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 6 6 6 6 9 9 9 9 13 13 13 13 8 8 14 14 9 9 12 12 19 19 20 20 7 7 7 7 10 10 10 10 8 8 8 8 11 11 11 11 9 9 9 9 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 17 17 17 17 17 17 19 19 19 19 16 16 16 16 20 20 20 7 10 7 10 4 8 4 8 1 17 1 17 7 9 12 19 2 8 14 18 14 29 18 30 8 11 8 11 15 21 15 21 3 9 3 9 16 22 16 22 2 4 2 4 16 23 16 23 15 24 15 24 3 19 3 19 20 25 20 25 26 27 28 26 27 28 5 29 5 29 11 24 11 24 5 30 5 0.0218 -179.9234 -179.9742 0.0806 179.9634 -0.0492 -0.0408 179.9466 0.0756 -179.7917 -179.9196 0.2132 179.9639 -0.0138 -0.0175 179.999 -180.0217 -0.0072 -0.0242 179.9893 -0.0033 179.9897 0.013 -179.9944 0.0145 -179.9273 179.9653 0.0236 179.9111 -0.0835 -0.0286 179.9768 179.9756 -0.044 -0.0911 179.8893 -0.0043 179.9753 -179.9301 0.0495 -179.9596 0.0283 0.0582 -179.9539 0.016 -179.9845 -179.9895 0.0101 -0.0084 179.9968 -179.9876 0.0176 0.039 -179.9772 -179.9742 0.0096 179.9861 -0.0061 -0.001 -179.9932 121.3057 0.1931 -120.8611 -58.8318 -179.9445 59.0013 179.9765 -0.0165 -0.0077 -180.0007 0.0025 -180.0027 180.0029 -0.0023 -0.0108 179.997 179.9812 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 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 0 252.18669999999986 AuxInfo=1/0/N:17,16,15,11,10,18,20,19,13,7,12,14,6,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,20.1/rA:30O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s7;s2s4s8;s6;s7;s4;s1s2;s3s12;s10;s11s15;s13;s12;s5s14;s5s18;s10;s11;s15;s16;s18;s17;s17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.275848 0.000000 5.892139 3.620917 0.000000 4.331406 2.475902 2.918606 0.000000 8.492079 6.371497 3.675290 4.227832 0.000000 2.834168 1.450045 3.629835 3.611749 6.962222 0.000000 4.226365 2.364622 2.531878 3.637136 6.135287 1.433538 0.000000 4.622456 2.376356 1.315091 2.485195 4.720713 2.334427 1.457957 0.000000 3.624461 1.423091 2.462910 1.328479 4.948717 2.311923 2.364178 1.498627 0.000000 2.832084 2.560236 4.911842 4.936727 8.338686 1.390777 2.460639 3.659531 3.671614 0.000000 5.253313 3.674858 3.263578 4.977457 6.929531 2.449845 1.389709 2.601039 3.739044 2.856909 0.000000 5.696080 3.680658 2.479432 1.400327 2.827593 4.554481 4.154972 2.736536 2.302478 5.939183 5.327959 0.000000 1.209205 1.448895 4.983572 3.142733 7.337856 2.567243 3.755240 3.793843 2.583554 3.143738 4.985528 4.523756 0.000000 6.338139 4.111261 1.395155 2.472118 2.426979 4.552597 3.722025 2.294469 2.713978 5.920211 4.624414 1.430773 5.265219 0.000000 4.208744 3.782947 5.293781 5.974689 8.915628 2.387560 2.780581 4.213332 4.653460 1.402132 2.437667 6.790409 4.533335 6.498733 0.000000 5.229458 4.214461 4.633712 5.996661 8.308208 2.779698 2.396681 3.814506 4.685374 2.447023 1.401732 6.542573 5.285521 5.966653 1.400002 0.000000 2.401264 2.498700 5.440683 2.896562 7.047309 3.873199 4.839357 4.467519 3.005012 4.614252 6.172283 4.257124 1.485271 5.335107 5.991412 6.647868 0.000000 6.717571 4.908491 3.755178 2.443590 2.436481 5.917191 5.580112 4.159158 3.617515 7.288230 6.743022 1.425416 5.510949 2.456285 8.194612 7.967816 4.898871 0.000000 7.774620 5.551355 2.446730 3.761574 1.329732 5.932276 4.966391 3.617310 4.151971 7.276437 5.657976 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28 H 1S 2S 29 H 1S 2S 30 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13243 0.85923 0.97246 0.84053 1.09174 1.32830 0.99482 0.19325 0.42401 0.35833 1.15924 0.83091 0.82481 0.76939 0.95874 0.97919 1.13480 0.10237 0.10896 0.43100 1.15974 0.83025 0.88799 0.76083 0.93262 1.17118 0.82396 -0.16601 0.26264 0.25838 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0.52348 0.92061 0.94108 0.76269 0.00187 0.10611 0.24261 1.17413 0.81426 0.72620 0.72027 0.92186 0.90229 0.93891 0.16210 0.18767 0.22664 1.17435 0.81399 0.75554 0.54136 0.91494 0.95675 0.76271 -0.05053 0.18167 0.23055 1.17441 0.81400 0.76803 0.55447 0.87906 0.96785 0.73792 0.15588 0.17271 0.19972 1.17442 0.81416 0.76848 0.49517 0.97097 0.86194 0.75247 0.16454 0.10091 0.22276 0.50504 0.18374 0.51386 0.21454 0.51634 0.24628 0.51753 0.24500 0.51152 0.22850 0.49942 0.23629 0.50529 0.24170 0.49943 0.23630 0.51081 0.21717 0.51419 0.23530 1.3731 -0.9210 -0.0710 1.6549 -120.6453 -108.1420 -116.6087 19.1172 1.1602 0.4455 -5.5133 6.9900 -1.4767 19.1172 1.1602 0.4455 80.0509 10.6513 23.8064 -4.9996 -1.9365 7.6211 -5.3156 -5.3388 9.0472 -1.3682 -5474.6648 -1978.0268 -139.3049 475.6468 46.4007 100.5375 -52.5135 20.3952 -65.6679 -1282.9596 -985.5809 -395.4593 -23.5375 17.6587 -24.8056 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 252.18669999999986 AuxInfo=1/0/N:17,16,15,11,10,18,20,19,13,7,12,14,6,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,20.1/rA:30O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s7;s2s4s8;s6;s7;s4;s1s2;s3s12;s10;s11s15;s13;s12;s5s14;s5s18;s10;s11;s15;s16;s18;s17;s17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327951 0.000000 5.943397 3.620206 0.000000 4.366132 2.469849 2.935885 0.000000 8.561942 6.392047 3.695641 4.262987 0.000000 2.867802 1.448700 3.640881 3.616470 6.993138 0.000000 4.257437 2.348169 2.534537 3.633382 6.156062 1.431165 0.000000 4.641858 2.343130 1.342145 2.475094 4.754393 2.323203 1.451138 0.000000 3.673751 1.420121 2.463011 1.334866 4.972307 2.314487 2.348926 1.466277 0.000000 2.871719 2.587972 4.934467 4.962741 8.385672 1.409416 2.472109 3.665620 3.696178 0.000000 5.310611 3.685972 3.254757 4.988795 6.939694 2.473609 1.410827 2.610303 3.741002 2.883378 0.000000 5.726705 3.666356 2.491611 1.395743 2.867318 4.553687 4.147411 2.731470 2.294042 5.957930 5.328054 0.000000 1.258552 1.437318 4.971907 3.121916 7.349455 2.549917 3.727337 3.748698 2.571485 3.158875 4.987787 4.497040 0.000000 6.386335 4.107623 1.391542 2.489820 2.452082 4.558769 3.717044 2.302601 2.712970 5.941732 4.613201 1.451501 5.252484 0.000000 4.263370 3.812751 5.305951 6.001626 8.951553 2.412637 2.795506 4.222364 4.675195 1.415745 2.454175 6.807143 4.558068 6.510627 0.000000 5.301282 4.247076 4.636241 6.024515 8.330336 2.817528 2.422230 3.830621 4.705810 2.481832 1.409864 6.556941 5.313121 5.968579 1.420311 0.000000 2.435875 2.529717 5.470463 2.902779 7.085975 3.898167 4.854805 4.465984 3.036173 4.662231 6.214341 4.257378 1.513501 5.359728 6.049387 6.712064 0.000000 6.755311 4.903135 3.758962 2.446100 2.460115 5.920811 5.573135 4.154120 3.617204 7.312611 6.740853 1.425805 5.497500 2.464339 8.215026 7.982022 4.904943 0.000000 7.814988 5.540625 2.440658 3.768248 1.347974 5.934069 4.961147 3.627066 4.143452 7.292671 5.642676 2.473130 6.667135 1.433025 7.744481 7.044068 6.670949 2.791202 0.000000 8.072995 6.095086 4.172199 3.712008 1.386984 6.956628 6.379513 4.928479 4.726830 8.365539 7.381937 2.433849 6.821115 2.782232 9.130109 8.713385 6.298662 1.399180 2.337653 0.000000 2.245977 2.904077 5.821149 5.373901 9.112966 2.181222 3.464135 4.503000 4.228223 1.089195 3.972571 6.521711 2.947903 6.704328 2.192686 3.472306 4.439124 7.801684 8.099087 8.955019 0.000000 6.327616 4.521315 3.097430 5.397788 6.620225 3.462192 2.174212 2.922745 4.281099 3.977386 1.094157 5.460492 5.895554 4.485757 3.456893 2.192671 7.013353 6.815894 5.279635 7.256689 5.066576 0.000000 4.749392 4.732114 6.396879 7.020272 10.047077 3.404734 3.891073 5.316091 5.706780 2.165211 3.440388 7.877695 5.275099 7.606107 1.095615 2.177534 6.788111 9.277860 8.836570 10.216333 2.511038 4.357873 0.000000 6.324740 5.341021 5.401366 7.051571 9.055158 3.912037 3.420451 4.762825 5.748040 3.463382 2.175400 7.491750 6.396234 6.775654 2.180783 1.094752 7.804919 8.909434 7.733881 9.551200 4.365294 2.533816 2.498969 0.000000 6.650332 5.096219 4.660868 2.675450 3.447947 6.291591 6.174700 4.829342 3.992906 7.632925 7.439275 2.180856 5.405202 3.459790 8.668077 8.596137 4.533980 1.093701 3.884614 2.182299 7.982709 7.633754 9.694432 9.577628 0.000000 3.170108 2.834386 5.286355 2.611851 6.593763 4.223216 4.998673 4.422690 3.000537 5.123121 6.377096 3.853460 2.174491 5.026945 6.458842 6.997920 1.102812 4.379799 6.266826 5.756676 5.014705 7.090931 7.255965 8.084999 3.972321 0.000000 2.522446 3.422317 6.557740 3.987881 8.119764 4.666998 5.770082 5.513167 4.109213 5.189276 7.080652 5.321026 2.120304 6.455904 6.604411 7.429146 1.099924 5.862347 7.754332 7.261527 4.744361 7.943621 7.215736 8.508183 5.367926 1.809417 0.000000 3.167366 2.834891 5.290816 2.619959 6.602058 4.221566 4.998589 4.425606 3.004638 5.118930 6.375662 3.861670 2.173973 5.033606 6.454151 6.994438 1.102848 4.389261 6.274070 5.765769 5.009557 7.090276 7.250166 8.081100 3.982513 1.758218 1.809161 0.000000 8.454802 6.134943 2.653445 4.660099 2.096786 6.293852 5.138986 3.981624 4.804003 7.577986 5.553088 3.463340 7.373442 2.179808 7.835467 6.959975 7.539477 3.886757 1.095570 3.329131 8.474487 4.990707 8.906605 7.516283 4.980102 7.174105 8.635236 7.180639 0.000000 8.925376 7.054319 5.264685 4.614269 2.100722 7.988689 7.461058 6.010100 5.722878 9.394427 8.476483 3.437055 7.666962 3.875908 10.198231 9.804958 6.988820 2.174188 3.301987 1.094818 9.940619 8.344109 11.280637 10.646008 2.535328 6.407498 7.878526 6.416857 4.189945 0.000000 0.6378904 0.2490038 0.1792917 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= 213 213 213 213 213 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 9870 NPrTT= 51810 LenC2= 8766 LenP2D= 29049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -870.410268194948 -870.232665169877 0.177603025071 -870.641911615430 -0.409246445553 -870.693646603691 -0.051734988261 -870.706906292820 -0.013259689129 -870.710291627862 -0.003385335042 -870.710710060802 -0.000418432940 -870.710732266746 -0.000022205944 -870.710738625571 -0.000006358825 -870.710758987859 -0.000020362289 -870.710758834628 0.000000153232 -870.710759287281 -0.000000452653 -870.710759439131 -0.000000151851 -870.710759469846 -0.000000030715 -870.710759470412 -0.000000000566 -870.710759470473 -0.000000000061 -870.710759470524 -0.000000000051 -870.710759471 17 8.671286750599e+02 -4.845610503737e+03 1.698241635711e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.40228560e-01 -3.62330128e-01 -2.79258137e-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 30 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.068190646 -0.020184379 -0.001871678 -0.013301323 0.007639674 0.000619360 -0.016478843 0.012596958 0.000948600 -0.002109696 -0.004175240 -0.000247389 -0.017241793 -0.001856466 0.000037852 -0.013639021 -0.005648074 -0.000231750 -0.011066898 -0.015492992 -0.000876790 0.021541224 -0.027975050 -0.001943150 0.003171503 0.014688538 0.000882976 0.011960416 -0.013055524 -0.000933959 -0.000417188 0.012097135 0.000775013 0.005859620 -0.009616836 -0.000691012 -0.052576559 0.026994325 0.002165726 -0.001897745 0.014794378 0.000980753 0.010530409 -0.001259628 -0.000181463 0.001227790 0.013738578 0.000850404 -0.016094679 -0.017929093 -0.001003302 0.010305526 -0.006894741 -0.000532537 0.014235644 0.002066744 0.000018039 -0.013526444 0.009166927 0.000687015 -0.001872489 0.003040580 0.000208063 -0.001331865 0.001792757 0.000124704 0.002405458 0.000096982 -0.000014977 0.002010369 0.003235512 0.000197057 0.000079315 -0.002311968 -0.000144299 0.000807991 0.002908664 -0.000890875 0.005189632 0.002368520 0.000102848 0.000852221 0.002754964 0.001224926 0.001053943 -0.003041239 -0.000207253 0.002132837 -0.000540004 -0.000052903 0.068190646 0.012491307 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -870.718374227590 -870.718434141463 -0.000059913873 -870.718403807865 0.000030333598 -870.718441589667 -0.000037781801 -870.718461146477 -0.000019556810 -870.718460995824 0.000000150652 -870.718461487992 -0.000000492168 -870.718461573308 -0.000000085316 -870.718461609851 -0.000000036543 -870.718461611079 -0.000000001228 -870.718461611222 -0.000000000143 -870.718461611261 -0.000000000039 -870.718461611222 0.000000000039 -870.718461611 13 8.666546297186e+02 -4.833618756137e+03 1.692483347184e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=301063475. IVT= 166450 IEndB= 166450 NGot= 939524096 MDV= 643857442 LenX= 643857442 LenY= 643808601 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= 24310 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770846 -14.089878 -14.041546 -14.039630 -14.016203 -10.038642 -10.014399 -9.979493 -9.979250 -9.976254 -9.970588 -9.953841 -9.952914 -9.939568 -9.932948 -9.930942 -9.929562 -9.925687 -9.925421 -9.910491 -0.989789 -0.949010 -0.906095 -0.875484 -0.869221 -0.797730 -0.755004 -0.733843 -0.711391 -0.697699 -0.679792 -0.657250 -0.618960 -0.598057 -0.577427 -0.560437 -0.544926 -0.520820 -0.505337 -0.483412 -0.466651 -0.450915 -0.449287 -0.447323 -0.423347 -0.413390 -0.411344 -0.410917 -0.403785 -0.397511 -0.383097 -0.381277 -0.368404 -0.355450 -0.349382 -0.345839 -0.342477 -0.329461 -0.326967 -0.305471 -0.279252 -0.272425 -0.257445 -0.236672 -0.233313 -0.227078 -0.225647 -0.214567 -0.129665 -0.096025 -0.069389 -0.054378 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1.119190 1.124610 1.132529 1.150479 1.166041 1.202639 1.231276 1.242308 1.302494 1.316504 1.360376 1.448135 1.463002 1.474105 1.488832 1.516966 1.642781 22.262630 22.368319 22.391354 22.491114 22.509392 22.546297 22.569207 22.576700 22.616920 22.622470 22.638988 22.660663 22.687624 22.715736 22.774391 31.491748 31.494663 31.534550 31.548776 41.517846 29.116877 22.044647 22.044861 22.045618 22.046661 15.958387 15.953125 15.951179 15.954336 15.953964 15.952896 15.953694 15.955793 15.951050 15.953412 15.954596 15.955914 15.955843 15.954231 15.954162 2.364237 1.959833 1.938145 1.903515 2.047740 1.614526 1.794504 1.660353 1.644456 1.716007 1.642702 1.702356 1.765309 1.626859 1.635573 1.635207 1.755471 1.386437 1.527603 1.534461 1.568639 1.115071 1.431567 1.653291 1.445676 1.289274 1.483458 1.137714 1.339278 1.546568 1.057185 1.729394 1.533637 1.451351 1.233974 1.300165 1.472974 1.401948 1.461915 1.500969 1.931078 1.340462 1.291254 2.274116 1.328945 2.087926 1.528014 1.924931 1.742270 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2.529755 2.727903 2.851362 2.867757 2.934218 2.630864 2.835885 3.013570 2.896684 2.804368 3.010027 2.870656 2.742348 2.840405 2.977772 4.076399 3.647675 4.154634 4.265121 5.072431 57.409828 57.412160 57.405071 57.412384 57.405646 57.408678 57.405829 57.404385 57.389002 57.402881 57.398375 57.399120 57.384915 57.391228 57.384395 80.071997 80.069786 80.065762 80.067988 105.845653 8.666546297186D+02 PT1431.800S 2018-03-22T18:39:04.000+01:00 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 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.195102 -0.299410 0.078418 0.014407 0.008989 0.266120 0.207463 -0.170199 -0.010123 -0.316597 -0.391823 0.183809 0.226577 0.037550 -0.215018 -0.241280 -0.774335 -0.281331 -0.424041 -0.325824 0.311221 0.271600 0.237374 0.237472 0.259979 0.264291 0.253012 0.264270 0.272022 0.250510 0.00000 -10.03864 -10.01440 -9.97949 -9.97925 -9.97625 -9.97059 -9.95384 -9.95291 -9.93957 -9.93295 -9.93094 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13253 0.85917 0.97511 0.86482 1.06351 1.31958 0.99250 0.21812 0.43495 0.37309 1.15923 0.83093 0.82499 0.76197 0.96252 0.98100 1.13492 0.09883 0.10098 0.42731 1.15980 0.83020 0.89087 0.77945 0.92531 1.16240 0.81814 -0.14847 0.26622 0.26015 1.15972 0.83024 0.88174 0.78630 0.91867 1.16012 0.85305 -0.14954 0.25609 0.28517 1.15982 0.83029 0.89588 0.74654 1.10719 0.98826 0.81035 0.16887 0.00697 0.28505 1.17436 0.81381 0.75965 0.36121 0.93034 0.82726 0.81751 -0.11093 -0.05247 0.21368 1.17425 0.81377 0.74855 0.47123 0.89975 0.92873 0.81565 -0.10239 -0.16249 0.22043 1.17431 0.81377 0.76496 0.40975 0.92446 0.88672 0.79045 -0.08492 0.24917 0.22487 1.17432 0.81396 0.76862 0.30680 0.85292 0.91315 0.80628 -0.05382 0.20615 0.20001 1.17435 0.81404 0.75242 0.55430 0.90626 0.96046 0.75885 0.07283 0.09525 0.22560 1.17438 0.81402 0.75362 0.56461 0.93126 0.93649 0.74488 0.09927 0.14462 0.21829 1.17437 0.81398 0.76929 0.34149 0.89890 0.90137 0.78295 -0.14537 0.06233 0.21604 1.17463 0.81406 0.80054 0.26297 0.89259 0.84637 0.71267 0.03048 0.10510 0.15239 1.17433 0.81390 0.76245 0.40199 0.89580 0.90261 0.79821 -0.06334 0.03958 0.22765 1.17444 0.81410 0.75757 0.54882 0.94631 0.90905 0.73810 0.13187 -0.05317 0.24048 1.17440 0.81414 0.75435 0.53531 0.91501 0.93427 0.75779 0.00495 0.10506 0.24549 1.17417 0.81426 0.72808 0.71886 0.91867 0.89129 0.93787 0.15857 0.18383 0.22090 1.17437 0.81401 0.75461 0.55636 0.90985 0.95296 0.75988 -0.04998 0.17765 0.23335 1.17442 0.81400 0.76789 0.55552 0.87561 0.96905 0.73654 0.15270 0.17340 0.20342 1.17444 0.81417 0.76951 0.49962 0.96701 0.86174 0.74732 0.16651 0.09823 0.22572 0.50638 0.18043 0.51209 0.21823 0.51443 0.25154 0.51469 0.24938 0.51001 0.23217 0.50117 0.23937 0.50575 0.24267 0.50120 0.23973 0.51255 0.21307 0.51518 0.23437 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 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.233374 -0.282684 0.055921 0.018436 0.000769 0.265588 0.192505 -0.153534 0.011611 -0.314357 -0.381436 0.184649 0.208215 0.046809 -0.207571 -0.240778 -0.746492 -0.283065 -0.422536 -0.324268 0.313194 0.269681 0.234027 0.235933 0.257816 0.259459 0.251575 0.259066 0.274388 0.250451 0.00000 4.37322854e-01 -2.09830660e-01 -2.17246225e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1116 -0.5333 -0.0552 1.2341 -120.4767 -109.5676 -117.0191 20.3877 1.2266 0.3570 -4.7889 6.1202 -1.3313 20.3877 1.2266 0.3570 78.5112 18.1037 23.7366 -6.6115 0.8829 7.5562 -5.8105 -5.0196 9.4104 -1.5286 -5483.1383 -2024.8120 -140.2811 502.1574 47.7106 118.3095 -54.6576 20.9413 -66.6342 -1298.5001 -993.2768 -401.8582 -24.2514 18.4004 -23.0544 0 -870.7184616 4.108E-9 2.214E-4 -3.560418,4.5501998,-0.9897818,15.1577721,0.9119715,0.2654006 C01 [X(C15H10N4O1)] 0.4373229 -0.2098307 -0.0217246 @ -0.000404648 0.000037925 0.000082524 0.000837976 -0.001125872 -0.000044246 0.000139035 -0.000246377 -0.000017490 0.000125687 0.000156736 0.000012307 0.000393401 0.000012006 -0.000003445 0.000138678 0.000272990 0.000024148 0.000085530 0.000176092 0.000012829 -0.000301669 0.000185697 0.000001623 -0.000558153 0.000098691 0.000046001 -0.000255684 0.000005455 0.000004048 -0.000060627 -0.000175167 -0.000007665 0.000047105 -0.000010722 -0.000008796 -0.000043645 0.000782447 -0.000176155 0.000175948 -0.000202857 -0.000011775 0.000020001 0.000103945 0.000010710 0.000090680 -0.000169190 -0.000008351 0.000283509 0.000387064 0.000124850 -0.000094630 0.000133100 0.000007398 -0.000400599 0.000092006 0.000012757 0.000103118 -0.000125093 -0.000009267 -0.000053636 -0.000131430 -0.000010973 0.000004428 -0.000018330 0.000002276 -0.000029186 0.000051575 0.000004863 0.000019361 -0.000021423 0.000000358 -0.000037310 0.000012433 -0.000001144 -0.000062312 -0.000135854 -0.000000408 -0.000074984 -0.000051549 -0.000006690 -0.000038470 -0.000116323 -0.000042010 -0.000024691 0.000004705 0.000001360 -0.000024214 0.000017320 0.000000365 252.18669999999986 AuxInfo=1/0/N:17,16,15,11,10,18,20,19,13,7,12,14,6,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,20.1/rA:30O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s7;s2s4s8;s6;s7;s4;s1s2;s3s12;s10;s11s15;s13;s12;s5s14;s5s18;s10;s11;s15;s16;s18;s17;s17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000279435 EM64L-G09RevD.01 22-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H10N4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 252.18669999999986 0 1 AuxInfo=1/0/N:17,16,15,11,10,18,20,19,13,7,12,14,6,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,20.1/rA:30O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s7;s2s4s8;s6;s7;s4;s1s2;s3s12;s10;s11s15;s13;s12;s5s14;s5s18;s10;s11;s15;s16;s18;s17;s17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23733.inp" -scrdir="/scratch/" chk=000279435-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 000279435 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 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 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| 0.001154 0.000226 0.009559 0.003047 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.910082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1403.7622929140 220 520 220 68 68 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 30 30 30 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 0 252.18669999999986 AuxInfo=1/0/N:17,16,15,11,10,18,20,19,13,7,12,14,6,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,20.1/rA:30O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s7;s2s4s8;s6;s7;s4;s1s2;s3s12;s10;s11s15;s13;s12;s5s14;s5s18;s10;s11;s15;s16;s18;s17;s17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.327951 0.000000 5.943397 3.620206 0.000000 4.366132 2.469849 2.935885 0.000000 8.561942 6.392046 3.695640 4.262987 0.000000 2.867803 1.448700 3.640881 3.616470 6.993137 0.000000 4.257438 2.348170 2.534538 3.633382 6.156062 1.431165 0.000000 4.641859 2.343130 1.342145 2.475095 4.754392 2.323203 1.451138 0.000000 3.673752 1.420121 2.463011 1.334867 4.972307 2.314487 2.348926 1.466277 0.000000 2.871719 2.587972 4.934468 4.962740 8.385672 1.409416 2.472109 3.665620 3.696178 0.000000 5.310612 3.685972 3.254757 4.988795 6.939694 2.473609 1.410827 2.610303 3.741002 2.883379 0.000000 5.726706 3.666356 2.491610 1.395744 2.867317 4.553687 4.147412 2.731470 2.294043 5.957931 5.328054 0.000000 1.258552 1.437318 4.971907 3.121916 7.349455 2.549917 3.727337 3.748698 2.571485 3.158874 4.987787 4.497041 0.000000 6.386335 4.107623 1.391541 2.489820 2.452082 4.558769 3.717045 2.302601 2.712971 5.941733 4.613201 1.451501 5.252485 0.000000 4.263370 3.812751 5.305951 6.001626 8.951553 2.412637 2.795506 4.222365 4.675194 1.415745 2.454175 6.807144 4.558067 6.510627 0.000000 5.301282 4.247076 4.636242 6.024515 8.330336 2.817528 2.422229 3.830621 4.705810 2.481832 1.409864 6.556942 5.313121 5.968579 1.420311 0.000000 2.435875 2.529717 5.470463 2.902779 7.085974 3.898167 4.854806 4.465984 3.036172 4.662231 6.214341 4.257378 1.513501 5.359728 6.049388 6.712065 0.000000 6.755311 4.903134 3.758961 2.446100 2.460115 5.920810 5.573136 4.154120 3.617205 7.312611 6.740853 1.425805 5.497500 2.464339 8.215026 7.982022 4.904942 0.000000 7.814988 5.540624 2.440657 3.768248 1.347974 5.934068 4.961147 3.627065 4.143452 7.292670 5.642676 2.473129 6.667135 1.433025 7.744481 7.044068 6.670948 2.791202 0.000000 8.072995 6.095086 4.172199 3.712008 1.386985 6.956628 6.379514 4.928479 4.726830 8.365539 7.381937 2.433849 6.821115 2.782232 9.130109 8.713385 6.298661 1.399180 2.337653 0.000000 2.245978 2.904076 5.821149 5.373901 9.112966 2.181222 3.464135 4.503000 4.228222 1.089195 3.972572 6.521711 2.947903 6.704328 2.192686 3.472306 4.439124 7.801684 8.099086 8.955019 0.000000 6.327616 4.521314 3.097430 5.397788 6.620225 3.462191 2.174211 2.922744 4.281098 3.977386 1.094156 5.460491 5.895553 4.485756 3.456894 2.192671 7.013352 6.815893 5.279634 7.256688 5.066576 0.000000 4.749392 4.732114 6.396879 7.020272 10.047077 3.404734 3.891073 5.316091 5.706780 2.165211 3.440388 7.877695 5.275099 7.606107 1.095615 2.177534 6.788111 9.277860 8.836570 10.216333 2.511038 4.357873 0.000000 6.324740 5.341021 5.401367 7.051571 9.055158 3.912036 3.420450 4.762824 5.748039 3.463382 2.175400 7.491750 6.396233 6.775654 2.180783 1.094751 7.804919 8.909434 7.733881 9.551200 4.365294 2.533816 2.498969 0.000000 6.650333 5.096219 4.660868 2.675450 3.447947 6.291592 6.174701 4.829343 3.992907 7.632926 7.439276 2.180856 5.405203 3.459791 8.668077 8.596138 4.533980 1.093701 3.884614 2.182298 7.982709 7.633754 9.694432 9.577628 0.000000 3.170109 2.834387 5.286355 2.611851 6.593763 4.223217 4.998674 4.422690 3.000538 5.123121 6.377096 3.853460 2.174492 5.026945 6.458843 6.997921 1.102812 4.379798 6.266826 5.756675 5.014705 7.090931 7.255965 8.084999 3.972321 0.000000 2.522446 3.422318 6.557741 3.987881 8.119764 4.666999 5.770082 5.513167 4.109213 5.189276 7.080653 5.321026 2.120305 6.455905 6.604412 7.429147 1.099925 5.862347 7.754332 7.261526 4.744361 7.943621 7.215736 8.508183 5.367926 1.809418 0.000000 3.167367 2.834891 5.290816 2.619958 6.602058 4.221566 4.998590 4.425606 3.004638 5.118930 6.375662 3.861671 2.173973 5.033606 6.454151 6.994438 1.102848 4.389260 6.274069 5.765768 5.009557 7.090275 7.250167 8.081100 3.982513 1.758219 1.809161 0.000000 8.454802 6.134943 2.653444 4.660100 2.096786 6.293852 5.138986 3.981623 4.804003 7.577986 5.553088 3.463340 7.373442 2.179808 7.835467 6.959975 7.539476 3.886758 1.095571 3.329131 8.474487 4.990706 8.906605 7.516282 4.980102 7.174105 8.635236 7.180639 0.000000 8.925376 7.054319 5.264684 4.614269 2.100722 7.988688 7.461058 6.010100 5.722878 9.394427 8.476483 3.437055 7.666962 3.875908 10.198231 9.804958 6.988819 2.174188 3.301987 1.094819 9.940619 8.344109 11.280637 10.646008 2.535328 6.407498 7.878526 6.416857 4.189946 0.000000 C15H10N4O 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 0 252.18669999999986 AuxInfo=1/0/N:17,16,15,11,10,18,20,19,13,7,12,14,6,8,9,5,3,4,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.2,18.2,20.1/rA:30O1NN2N2N2C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHH/rB:;;;;s2;s6;s3s7;s2s4s8;s6;s7;s4;s1s2;s3s12;s10;s11s15;s13;s12;s5s14;s5s18;s10;s11;s15;s16;s18;s17;s17;s17;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6378903 0.2490038 0.1792917 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= 9870 NPrTT= 51810 LenC2= 8766 LenP2D= 29049. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 220 RedAO= T EigKep= 5.76D-04 NBF= 220 NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220 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= 212 212 212 212 212 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -870.421431496873 -869.724515157835 0.696916339039 -870.237181271283 -0.512666113448 -870.607356836213 -0.370175564930 -870.693849394640 -0.086492558427 -870.714260061587 -0.020410666947 -870.717594825461 -0.003334763874 -870.718187399961 -0.000592574500 -870.718375423416 -0.000188023455 -870.718406137625 -0.000030714209 -870.718407916073 -0.000001778448 -870.718452864883 -0.000044948810 -870.718452445055 0.000000419827 -870.718453225240 -0.000000780184 -870.718453255075 -0.000000029835 -870.718453298370 -0.000000043296 -870.718453302484 -0.000000004114 -870.718453302621 -0.000000000137 -870.718453302658 -0.000000000037 -870.718453302681 -0.000000000023 -870.718453303 20 8.666546763249e+02 -4.833618839480e+03 1.692483416939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=301063835. IVT= 166810 IEndB= 166810 NGot= 939524096 MDV= 643857082 LenX= 643857082 LenY= 643808241 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= 24310 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=300906120. 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= 24310 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 1.11D-14 1.08D-09 XBig12= 1.24D+03 2.34D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 1.11D-14 1.08D-09 XBig12= 2.13D+02 2.07D+00. 90 vectors produced by pass 2 Test12= 1.11D-14 1.08D-09 XBig12= 1.74D+00 1.13D-01. 90 vectors produced by pass 3 Test12= 1.11D-14 1.08D-09 XBig12= 2.25D-03 4.20D-03. 83 vectors produced by pass 4 Test12= 1.11D-14 1.08D-09 XBig12= 6.39D-07 6.84D-05. 20 vectors produced by pass 5 Test12= 1.11D-14 1.08D-09 XBig12= 5.24D-11 4.92D-07. 2 vectors produced by pass 6 Test12= 1.11D-14 1.08D-09 XBig12= 5.53D-15 5.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 465 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 353.406 -11.820 211.121 -0.001 0.008 75.533 761.991 8.797 453.304 -0.036 0.007 118.915 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2288S 2018-03-22T18:48:44.000+01:00 -18.77084 -14.08988 -14.04154 -14.03963 -14.01620 -10.03864 -10.01440 -9.97949 -9.97925 -9.97625 -9.97059 -9.95384 -9.95291 -9.93957 -9.93295 -9.93094 -9.92956 -9.92569 -9.92542 -9.91049 -0.98979 -0.94901 -0.90610 -0.87548 -0.86922 -0.79773 -0.75500 -0.73384 -0.71139 -0.69770 -0.67979 -0.65725 -0.61896 -0.59806 -0.57743 -0.56044 -0.54493 -0.52082 -0.50534 -0.48341 -0.46665 -0.45091 -0.44929 -0.44732 -0.42335 -0.41339 -0.41134 -0.41092 -0.40378 -0.39751 -0.38310 -0.38128 -0.36840 -0.35545 -0.34938 -0.34584 -0.34248 -0.32946 -0.32697 -0.30547 -0.27925 -0.27242 -0.25745 -0.23667 -0.23331 -0.22708 -0.22565 -0.21457 -0.12966 -0.09603 -0.06939 -0.05437 -0.04718 -0.02443 0.02524 0.06987 0.08018 0.08536 0.09330 0.10648 0.10718 0.11605 0.11729 0.12431 0.12693 0.13223 0.13793 0.14339 0.15185 0.15661 0.16699 0.17067 0.18355 0.18929 0.19992 0.21101 0.21898 0.21997 0.23233 0.23789 0.24018 0.24509 0.24745 0.25350 0.25744 0.26376 0.27653 0.28120 0.28527 0.29119 0.30134 0.30792 0.31213 0.31298 0.32191 0.32351 0.32670 0.33758 0.34095 0.34747 0.34995 0.35570 0.35582 0.36730 0.36823 0.37796 0.39096 0.39714 0.40108 0.40700 0.40982 0.41058 0.41835 0.42283 0.44746 0.45403 0.46844 0.47458 0.48096 0.48345 0.50005 0.50707 0.52211 0.53867 0.55815 0.57468 0.58493 0.58602 0.59338 0.59559 0.61361 0.62452 0.63180 0.63192 0.65290 0.66089 0.67895 0.68760 0.69725 0.72083 0.73681 0.75545 0.75877 0.77067 0.78962 0.81368 0.84329 0.87189 0.88651 0.89542 0.91276 0.93441 0.94007 0.95107 0.96876 0.97212 0.99470 1.00894 1.02673 1.04867 1.07689 1.08840 1.11563 1.11919 1.12464 1.13253 1.15048 1.16603 1.20264 1.23127 1.24230 1.30250 1.31650 1.36037 1.44813 1.46300 1.47412 1.48884 1.51695 1.64279 22.26263 22.36832 22.39135 22.49112 22.50939 22.54630 22.56921 22.57670 22.61692 22.62247 22.63899 22.66066 22.68763 22.71574 22.77439 31.49175 31.49466 31.53455 31.54878 41.51785 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 O N N N N C C C C C C C C C C C C C C C H H H H H H H H H H -0.233391 -0.282748 0.055934 0.018441 0.000751 0.265574 0.192510 -0.153527 0.011612 -0.314393 -0.381409 0.184653 0.208283 0.046766 -0.207588 -0.240761 -0.746509 -0.283071 -0.422511 -0.324234 0.313200 0.269675 0.234035 0.235928 0.257821 0.259464 0.251580 0.259072 0.274391 0.250452 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 O N N N N C C C C C C C C C C C C C C C -0.233391 -0.282748 0.055934 0.018441 0.000751 0.265574 0.192510 -0.153527 0.011612 -0.001194 -0.111734 0.184653 0.208283 0.046766 0.026447 -0.004833 0.023606 -0.025250 -0.148121 -0.073782 0.00000 4.38814139e-01 2.07807646e-01 4.56922956e-03 3.53405917e+02 -1.18201086e+01 2.11121179e+02 -1.01027824e-03 7.70355808e-03 7.55331379e+01 -2.9792 -0.0006 -0.0003 0.0004 5.1508 8.3613 51.6598 66.8820 75.4512 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 51.6502 66.8683 75.4505 116.6192 145.3446 163.8834 174.3871 201.1881 232.0968 314.1363 321.2856 332.8016 362.3479 364.4903 409.8067 414.5462 468.2381 482.2595 535.7018 546.4022 558.9352 586.8077 587.2624 605.9411 606.9272 622.5093 678.0879 713.4717 740.8611 768.3709 770.0189 787.6151 823.5821 841.1763 854.9168 897.7629 909.5750 924.2802 928.9035 968.8687 973.1251 1002.6964 1002.9549 1010.6417 1013.6634 1038.3585 1048.6562 1104.6461 1164.4075 1167.7335 1181.5088 1199.1364 1225.2576 1233.0116 1257.0334 1280.2093 1322.2647 1334.1275 1356.7475 1388.5192 1394.0626 1399.3900 1419.2837 1430.0680 1445.5069 1447.8749 1468.7387 1486.2631 1522.3253 1546.2851 1585.9832 1592.4700 1619.3759 1630.4062 3012.4234 3099.5253 3139.7740 3139.9920 3140.4863 3147.6412 3156.0320 3173.0911 3173.2167 3217.6826 3.7638 5.9984 6.2976 4.3917 5.5360 1.0404 5.9923 5.4058 6.4799 4.4557 4.2335 9.2859 4.1525 6.7804 6.8579 4.1170 5.0952 3.7657 7.6693 3.3263 6.6334 4.3857 5.7818 7.4688 3.7415 9.2580 6.3304 7.2362 4.2210 5.9553 1.7691 2.7052 4.7406 1.3914 7.8539 1.4147 5.0020 1.5392 7.5371 1.4248 1.3840 1.3202 2.3976 3.0475 2.2748 1.6985 2.8554 1.9305 1.4043 2.0250 2.6625 2.8107 2.1063 3.8460 2.5095 2.8245 1.8231 3.2356 6.6113 1.3192 3.5815 3.3713 3.1197 1.1303 2.6196 1.0456 2.9610 4.4092 8.5635 10.0986 7.6934 7.2715 8.3328 8.4694 1.0361 1.0959 1.1026 1.0871 1.0914 1.0894 1.0920 1.0986 1.0988 1.0950 0.0059 0.0158 0.0211 0.0352 0.0689 0.0165 0.1074 0.1289 0.2057 0.2591 0.2575 0.6060 0.3212 0.5307 0.6786 0.4168 0.6582 0.5160 1.2967 0.5851 1.2210 0.8898 1.1748 1.6157 0.8120 2.1138 1.7150 2.1703 1.3650 2.0715 0.6180 0.9887 1.8945 0.5801 3.3821 0.6718 2.4382 0.7747 3.8317 0.7880 0.7722 0.7821 1.4210 1.8339 1.3772 1.0790 1.8500 1.3879 1.1218 1.6269 2.1899 2.3812 1.8631 3.4451 2.3364 2.7274 1.8780 3.3932 7.1703 1.4986 4.1009 3.8898 3.7025 1.3619 3.2250 1.2914 3.7633 5.7386 11.6928 14.2263 11.4016 10.8647 12.8747 13.2647 5.5396 6.2033 6.4042 6.3148 6.3423 6.3593 6.4085 6.5170 6.5188 6.6793 2.4730 5.4163 0.4621 0.0015 0.5159 0.0941 0.0761 4.7641 0.2935 6.5168 0.1541 0.8530 3.9280 3.7781 0.9465 0.1978 21.6630 3.1038 1.9289 0.2507 4.4885 4.6365 30.7467 12.7089 3.1350 4.2595 5.4799 2.9088 9.0221 11.0433 62.5857 15.5831 5.3266 54.1427 5.3804 0.8015 2.1702 2.9601 3.6883 0.2085 5.1421 1.1894 41.5409 13.8229 7.0401 7.6574 7.5484 13.8497 7.4887 8.5548 66.2938 61.9289 38.1180 11.4158 47.6334 273.6583 7.9084 181.2513 139.9432 22.5985 55.2466 46.0302 22.0914 43.2329 96.5423 19.7861 10.9823 28.7855 17.8391 19.0463 10.5195 3.6019 67.1510 207.5801 1.2048 3.6850 15.6485 4.9586 6.4612 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