Gaussian 09 GINC-KIMIK2074 CBGUSER 000150617 EM64L-G09RevD.01 2-Sep-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 348.3600999999997 1 1 AuxInfo=1/0/N:18,20,9,12,22,24,23,25,15,16,17,19,21,7,8,10,13,11,14,6,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:44SSNNN2N2C3C3CC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3;s1s7;s1s3;s4;s2s8;s2s4s5;s7;s8;s10;s9;s13;s12;s6s11;s15;s17s22;s16;s19s24;s9;s9;s12;s12;s15;s16;s17;s18;s18;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17838.inp" -scrdir="/scratch/" chk=000150617.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 000150617 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 32 32 14 14 14 14 12 12 12 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 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 11 12 12 12 13 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 22 22 23 24 24 25 10 11 13 14 7 9 11 8 12 14 6 14 21 10 15 13 16 18 26 27 17 21 20 28 29 19 22 30 24 31 23 32 33 34 35 25 36 37 38 39 40 23 41 42 25 43 44 1.7271 1.6947 1.7803 1.7898 1.3767 1.4461 1.2977 1.4063 1.4502 1.3887 1.3905 1.2888 1.2942 1.3894 1.4021 1.4066 1.3918 1.5156 1.0942 1.0949 1.4019 1.4527 1.5148 1.0954 1.0976 1.3871 1.3982 1.0848 1.3992 1.0849 1.3994 1.0853 1.0946 1.0943 1.0946 1.3933 1.085 1.0945 1.0946 1.0952 1.1028 1.3947 1.0869 1.087 1.4004 1.0868 1.0864 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 13 7 7 9 8 8 12 6 5 3 3 10 4 4 13 3 3 3 18 18 26 1 1 7 1 1 3 4 4 4 20 20 28 2 2 8 2 2 4 7 7 22 8 8 24 10 10 23 9 9 9 33 33 34 13 13 25 12 12 12 37 37 38 6 6 11 15 15 23 17 17 22 16 16 25 19 19 24 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 14 9 11 11 12 14 14 14 21 10 15 15 13 16 16 18 26 27 26 27 27 7 17 17 3 21 21 20 28 29 28 29 29 8 19 19 4 5 5 22 30 30 24 31 31 23 32 32 33 34 35 34 35 35 25 36 36 37 38 39 38 39 39 11 40 40 23 41 41 22 42 42 25 43 43 24 44 44 91.1387 90.6556 123.0305 113.9878 122.9817 119.8762 114.088 126.0357 110.3607 110.6816 112.7593 126.3197 120.9211 113.7127 127.4687 118.8186 109.4374 111.3561 110.5201 110.9679 110.1937 104.2825 108.8987 129.9653 121.136 113.2155 120.3335 126.451 111.4821 112.5617 108.7644 110.9011 108.0458 104.7464 110.6563 126.9944 122.3493 110.8875 117.6029 131.5097 118.1382 122.9718 118.8876 119.4636 122.1763 118.3578 117.8442 121.4687 120.6871 111.3531 110.2664 111.3182 108.0486 107.6641 108.054 118.2551 121.4692 120.2757 110.382 111.3812 111.118 108.0581 108.0712 107.697 122.1202 119.5023 118.3729 120.8243 119.5451 119.6305 121.1362 119.3563 119.5075 120.7389 119.6638 119.5972 120.3745 119.8972 119.7283 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 11 11 10 10 14 14 13 13 9 9 11 11 7 7 7 11 11 11 7 7 9 9 12 12 14 14 8 8 8 14 14 14 8 8 12 12 14 6 6 5 5 3 3 15 15 3 3 10 10 4 4 16 16 4 4 13 13 3 3 3 26 26 26 27 27 27 1 1 7 7 1 1 3 3 4 4 4 28 28 28 29 29 29 2 2 8 8 7 7 30 30 8 8 31 31 10 10 32 32 13 13 36 36 15 15 41 41 16 16 43 43 1 1 1 1 2 2 2 2 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 24 24 24 24 10 10 11 11 13 13 14 14 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 12 12 14 14 14 14 6 14 14 21 21 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 25 7 17 3 21 8 19 4 5 10 15 10 15 18 26 27 18 26 27 1 21 1 21 13 16 13 16 20 28 29 20 28 29 2 5 2 5 21 2 4 11 40 1 17 1 17 22 30 22 30 2 19 2 19 24 31 24 31 33 34 35 33 34 35 33 34 35 23 32 23 32 6 40 6 40 37 38 39 37 38 39 37 38 39 25 36 25 36 23 41 23 41 25 43 25 43 22 42 22 42 24 44 24 44 17 42 17 42 19 44 19 44 0.0091 -179.993 -0.011 -179.9785 0.0004 -179.9901 -0.0058 -179.9989 179.9803 -0.0218 -0.0026 179.9954 90.0058 -146.9399 -31.5238 -90.0129 33.0414 148.4575 0.0098 179.9749 -179.973 -0.0079 -179.9078 0.0959 -0.01 179.9937 -90.0045 35.3528 150.9638 90.1108 -144.5319 -28.9208 0.01 -179.9981 179.9004 -0.1077 -179.9957 -0.0073 -179.9987 179.9315 -0.86 -0.0056 179.9962 179.9964 -0.0018 -179.996 -0.5683 0.0018 179.4295 0.0052 179.9961 -179.9982 -0.0072 179.9922 0.5509 -0.0039 -179.4452 -59.5488 -179.4806 60.6035 177.1669 57.2352 -62.6808 62.1774 -57.7543 -177.6703 -179.9975 0.0163 0.0003 -179.9859 0.0299 -179.1872 -179.9329 0.85 -177.6452 62.3158 -57.7616 56.0802 -63.9588 175.9638 -58.1865 -178.2255 61.6971 -179.9939 -0.0127 0.0167 179.9979 -0.0002 179.8692 -179.4519 0.4176 0.0051 -179.8708 179.4677 -0.4082 0.0013 -179.9677 179.9876 0.0186 -0.0152 179.9619 -179.9966 -0.0195 -0.0013 179.9676 -179.8706 0.0983 0.0046 -179.9725 179.8806 -0.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 247 264 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 44 44 44 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= 19306 NPrTT= 96721 LenC2= 14839 LenP2D= 44525. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 6.48D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 247 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00384 0.00561 0.00579 0.01082 0.01332 0.01362 0.01564 0.01725 0.01794 0.01821 0.01894 0.01939 0.01966 0.01982 0.02068 0.02079 0.02082 0.02086 0.02091 0.02097 0.02114 0.02124 0.02127 0.02129 0.02140 0.02149 0.02185 0.02216 0.02330 0.02568 0.02985 0.03290 0.04321 0.04384 0.04755 0.05237 0.05431 0.05559 0.05571 0.05808 0.05848 0.09616 0.09688 0.12747 0.12882 0.15063 0.15772 0.15916 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16009 0.16015 0.16059 0.20767 0.21579 0.21930 0.22002 0.22004 0.22279 0.22599 0.22971 0.24373 0.24614 0.24742 0.24911 0.24991 0.24997 0.25013 0.25157 0.25400 0.26106 0.27129 0.28142 0.29954 0.30827 0.31215 0.33059 0.33280 0.33820 0.34047 0.34195 0.34226 0.34260 0.34282 0.34286 0.34296 0.34315 0.34338 0.34789 0.35165 0.35180 0.35206 0.35270 0.35360 0.35393 0.35422 0.35688 0.37213 0.38394 0.39063 0.39662 0.40988 0.41669 0.42617 0.43217 0.44517 0.44861 0.45539 0.45883 0.45975 0.46278 0.46699 0.47198 0.47452 0.49157 0.51185 0.63138 0.69403 0.76112 RFO step: Lambda=-2.28839019D-07. 1 2 3 0.00157652 0.00000153 0.00000000 0.00000074 0.00000008 0.00000008 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 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 3.44037 3.40416 3.44273 3.45249 2.68563 2.82189 2.59171 2.67787 2.82046 2.59242 2.57263 2.55470 2.53701 2.68630 2.67148 2.68749 2.67113 2.91206 2.08294 2.08337 2.65590 2.68877 2.91173 2.08627 2.07977 2.65585 2.66260 2.06631 2.66289 2.06635 2.66950 2.06673 2.08512 2.08576 2.08550 2.67074 2.06696 2.08628 2.08534 2.08467 2.07592 2.68323 2.06755 2.06735 2.68244 2.06772 2.06752 1.55276 1.54304 2.12789 2.00404 2.15050 2.14591 2.00551 2.13110 1.96686 2.01537 1.96032 2.22034 2.10252 1.96656 2.21289 2.10370 1.96024 1.88676 1.86961 1.94291 1.94026 1.85942 1.94248 2.21863 2.12207 1.96484 2.11607 2.20227 1.95669 1.87249 1.86378 1.94689 1.93006 1.89034 1.94901 2.21555 2.11862 1.96057 2.20088 2.12172 2.06008 2.12556 2.09753 2.06150 2.11947 2.10222 2.05682 2.11900 2.10737 1.94538 1.90987 1.94545 1.88563 1.88890 1.88672 2.05953 2.11690 2.10675 1.90701 1.95575 1.93446 1.88499 1.88657 1.89317 2.04670 2.11857 2.11788 2.11613 2.08109 2.08596 2.10871 2.08488 2.08959 2.11461 2.08215 2.08643 2.10840 2.08489 2.08990 0.00026 -3.13896 -0.01459 3.12379 -0.00057 -3.13937 0.00772 -3.13927 -3.12688 0.01818 -0.02572 3.11933 1.54145 -2.59138 -0.59369 -1.55627 0.59408 2.59178 0.02590 -3.11230 3.12646 -0.01174 3.11598 -0.03429 0.01294 -3.13734 -1.40063 0.74253 2.76615 1.69969 -2.44034 -0.41672 -0.01329 3.13343 -3.11670 0.03001 -3.13133 0.00031 3.13604 -3.13779 -0.00493 0.01360 -3.13021 -3.13119 0.00818 3.13086 -0.01699 -0.00702 3.12832 -0.00649 3.13249 -3.14001 -0.00103 -3.13058 0.01297 0.00172 -3.13792 -1.03443 -3.11901 1.07820 3.13024 1.04566 -1.04031 1.06016 -1.02442 -3.11040 3.13550 -0.00556 -0.00350 3.13862 0.02431 -3.10855 -3.12095 0.02937 3.12148 1.03305 -1.08455 1.02101 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0.00004 -0.00010 0.00009 0.00001 0.00003 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00003 0.00001 -0.00012 0.00015 0.00005 0.00003 -0.00006 -0.00006 0.00011 0.00000 -0.00012 -0.00004 0.00005 0.00000 0.00000 0.00004 -0.00004 -0.00004 0.00001 0.00003 0.00004 -0.00005 0.00001 -0.00004 -0.00003 0.00006 -0.00004 0.00028 0.00023 -0.00047 0.00013 0.00041 0.00045 0.00004 0.00007 -0.00084 -0.00093 -0.00089 -0.00043 -0.00052 -0.00048 -0.00007 0.00003 -0.00045 -0.00035 0.00009 0.00000 -0.00034 -0.00043 0.00040 0.00050 0.00061 0.00085 0.00096 0.00107 0.00055 -0.00001 0.00013 -0.00043 0.00001 -0.00051 0.00013 0.00048 0.00004 0.00001 0.00000 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00004 -0.00004 0.00000 0.00005 0.00009 0.00003 -0.00007 -0.00007 -0.00016 0.00007 0.00004 0.00007 0.00017 0.00015 0.00017 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00003 -0.00003 -0.00037 0.00007 -0.00048 -0.00004 -0.00002 -0.00008 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-0.00088 0.00037 0.00030 0.00023 0.00024 0.00011 0.00004 0.00005 0.00022 0.00015 0.00016 0.00053 0.00032 0.00007 -0.00014 -0.00005 -0.00007 -0.00001 -0.00003 0.00001 0.00002 0.00007 0.00008 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00018 0.00013 0.00004 0.00003 0.00005 0.00005 -0.00002 0.00003 -0.00003 0.00002 3.44024 3.40400 3.44251 3.45292 2.68576 2.82184 2.59179 2.67787 2.82034 2.59239 2.57259 2.55451 2.53696 2.68610 2.67136 2.68732 2.67112 2.91208 2.08288 2.08330 2.65582 2.68889 2.91175 2.08617 2.07973 2.65577 2.66258 2.06626 2.66282 2.06629 2.66950 2.06669 2.08501 2.08571 2.08541 2.67067 2.06690 2.08623 2.08522 2.08459 2.07587 2.68309 2.06751 2.06730 2.68232 2.06768 2.06747 1.55279 1.54311 2.12788 2.00390 2.15064 2.14597 2.00555 2.13101 1.96715 2.01549 1.96038 2.22023 2.10257 1.96668 2.21283 2.10363 1.96020 1.88680 1.86960 1.94285 1.94029 1.85947 1.94250 2.21864 2.12205 1.96488 2.11616 2.20214 1.95674 1.87264 1.86382 1.94682 1.92983 1.89041 1.94899 2.21551 2.11868 1.96036 2.20107 2.12175 2.06010 2.12555 2.09751 2.06155 2.11948 2.10215 2.05683 2.11900 2.10736 1.94542 1.90980 1.94541 1.88567 1.88889 1.88674 2.05952 2.11692 2.10674 1.90696 1.95572 1.93445 1.88508 1.88655 1.89318 2.04679 2.11868 2.11768 2.11608 2.08115 2.08595 2.10872 2.08493 2.08953 2.11457 2.08216 2.08645 2.10842 2.08485 2.08993 0.00022 -3.13896 -0.01455 3.12364 0.00035 -3.13888 0.00669 -3.14005 -3.12660 0.01846 -0.02573 3.11934 1.54102 -2.59189 -0.59413 -1.55639 0.59388 2.59164 0.02587 -3.11212 3.12614 -0.01185 3.11638 -0.03405 0.01275 -3.13768 -1.40261 0.74060 2.76439 1.69834 -2.44164 -0.41784 -0.01238 3.13409 -3.11637 0.03010 -3.13209 0.00011 3.13612 -3.13647 -0.00486 0.01363 -3.13022 -3.13117 0.00816 3.13088 -0.01700 -0.00698 3.12832 -0.00711 3.13227 -3.14048 -0.00111 -3.13037 0.01312 0.00176 -3.13795 -1.03453 -3.11915 1.07810 3.13016 1.04555 -1.04039 1.06004 -1.02458 -3.11052 3.13545 -0.00563 -0.00350 3.13861 0.02365 -3.10796 -3.12183 0.02974 3.12178 1.03327 -1.08431 1.02112 -1.06738 3.09822 -1.08367 3.11101 0.99343 3.13917 -0.00087 0.00015 -3.13988 0.00154 3.14121 -3.13387 0.00580 -0.00152 3.14131 3.13821 -0.00215 -0.00202 -3.14119 3.13906 -0.00010 0.00010 -3.14146 3.14015 -0.00141 0.00301 -3.14101 -3.13665 0.00252 0.00060 -3.14103 3.14096 -0.00067 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000022 0.008490 0.001576 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.188423e-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 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 9 10 11 12 12 12 13 15 15 16 16 17 17 18 18 18 19 19 20 20 20 21 22 22 23 24 24 25 10 11 13 14 7 9 11 8 12 14 6 14 21 10 15 13 16 18 26 27 17 21 20 28 29 19 22 30 24 31 23 32 33 34 35 25 36 37 38 39 40 23 41 42 25 43 44 1.8206 1.8014 1.8218 1.827 1.4212 1.4933 1.3715 1.4171 1.4925 1.3718 1.3614 1.3519 1.3425 1.4215 1.4137 1.4222 1.4135 1.541 1.1022 1.1025 1.4054 1.4228 1.5408 1.104 1.1006 1.4054 1.409 1.0934 1.4091 1.0935 1.4126 1.0937 1.1034 1.1037 1.1036 1.4133 1.0938 1.104 1.1035 1.1032 1.0985 1.4199 1.0941 1.094 1.4195 1.0942 1.0941 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 10 13 7 7 9 8 8 12 6 5 3 3 10 4 4 13 3 3 3 18 18 26 1 1 7 1 1 3 4 4 4 20 20 28 2 2 8 2 2 4 7 7 22 8 8 24 10 10 23 9 9 9 33 33 34 13 13 25 12 12 12 37 37 38 6 6 11 15 15 23 17 17 22 16 16 25 19 19 24 1 2 3 3 3 4 4 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 14 9 11 11 12 14 14 14 21 10 15 15 13 16 16 18 26 27 26 27 27 7 17 17 3 21 21 20 28 29 28 29 29 8 19 19 4 5 5 22 30 30 24 31 31 23 32 32 33 34 35 34 35 35 25 36 36 37 38 39 38 39 39 11 40 40 23 41 41 22 42 42 25 43 43 24 44 44 88.9666 88.4098 121.9193 114.8231 123.2144 122.9516 114.9072 122.103 112.6928 115.4719 112.3181 127.2159 120.4656 112.6754 126.7894 120.5333 112.3136 108.1035 107.1205 111.3204 111.1688 106.5371 111.2957 127.1182 121.5859 112.5771 121.2419 126.1807 112.11 107.2857 106.7869 111.5484 110.5843 108.3082 111.6702 126.9417 121.3879 112.3324 126.1011 121.5657 118.034 121.7855 120.1795 118.1154 121.4364 120.448 117.8471 121.4097 120.7432 111.4621 109.4275 111.4658 108.0385 108.2257 108.1008 118.0027 121.2895 120.7077 109.2636 112.056 110.8363 108.0018 108.0925 108.4707 117.2672 121.3851 121.3458 121.2455 119.2379 119.5165 120.8202 119.4551 119.7246 121.1581 119.2983 119.5436 120.8025 119.4552 119.7424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 11 11 10 10 14 14 13 13 9 9 11 11 7 7 7 11 11 11 7 7 9 9 12 12 14 14 8 8 8 14 14 14 8 8 12 12 14 6 6 5 5 3 3 15 15 3 3 10 10 4 4 16 16 4 4 13 13 3 3 3 26 26 26 27 27 27 1 1 7 7 1 1 3 3 4 4 4 28 28 28 29 29 29 2 2 8 8 7 7 30 30 8 8 31 31 10 10 32 32 13 13 36 36 15 15 41 41 16 16 43 1 1 1 1 2 2 2 2 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 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 22 22 22 22 24 24 24 10 10 11 11 13 13 14 14 7 7 7 7 9 9 9 9 9 9 11 11 11 11 8 8 8 8 12 12 12 12 12 12 14 14 14 14 6 14 14 21 21 10 10 10 10 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 18 18 18 18 18 17 17 17 17 21 21 21 21 20 20 20 20 20 20 20 20 20 19 19 19 19 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 23 23 23 23 25 25 25 7 17 3 21 8 19 4 5 10 15 10 15 18 26 27 18 26 27 1 21 1 21 13 16 13 16 20 28 29 20 28 29 2 5 2 5 21 2 4 11 40 1 17 1 17 22 30 22 30 2 19 2 19 24 31 24 31 33 34 35 33 34 35 33 34 35 23 32 23 32 6 40 6 40 37 38 39 37 38 39 37 38 39 25 36 25 36 23 41 23 41 25 43 25 43 22 42 22 42 24 44 24 44 17 42 17 42 19 44 19 0.0151 -179.8493 -0.8362 178.9801 -0.0327 -179.8728 0.4426 -179.8671 -179.1568 1.0414 -1.4739 178.7243 88.3188 -148.4753 -34.016 -89.1675 34.0385 148.4978 1.4838 -178.3216 179.133 -0.6724 178.5327 -1.9647 0.7411 -179.7563 -80.2503 42.5436 158.4885 97.385 -139.8211 -23.8761 -0.7616 179.5321 -178.5739 1.7197 -179.4122 0.018 179.6818 -179.7824 -0.2827 0.779 -179.348 -179.4041 0.4689 179.3848 -0.9734 -0.4025 179.2393 -0.3717 179.4786 -179.9092 -0.0589 -179.3688 0.743 0.0984 -179.7898 -59.2683 -178.706 61.7764 179.3498 59.912 -59.6056 60.7428 -58.695 -178.2126 179.651 -0.3185 -0.2006 179.8299 1.3929 -178.107 -178.8172 1.6829 178.8475 59.1893 -62.1401 58.4996 -61.1586 177.512 -62.1025 178.2394 56.91 179.8307 -0.0682 0.0048 -179.8942 0.0911 179.9818 -179.5566 0.3341 -0.0872 179.9828 179.8022 -0.1278 -0.115 -179.9763 179.8547 -0.0066 0.0071 -179.9881 179.9066 -0.0886 0.1707 -179.9685 -179.7197 0.1412 0.0353 -179.9695 179.9652 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.3600999999997 AuxInfo=1/0/N:18,20,9,12,22,24,23,25,15,16,17,19,21,7,8,10,13,11,14,6,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:44SSNNN2N2C3C3CC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3;s1s7;s1s3;s4;s2s8;s2s4s5;s7;s8;s10;s9;s13;s12;s6s11;s15;s17s22;s16;s19s24;s9;s9;s12;s12;s15;s16;s17;s18;s18;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.583796 0.000000 2.507976 6.049267 0.000000 6.444208 2.627574 7.083393 0.000000 4.406593 2.646059 4.663396 2.441690 0.000000 3.018996 2.617114 3.613495 3.569902 1.390485 0.000000 2.543140 6.832561 1.376700 8.195751 5.833287 4.637820 0.000000 7.060624 2.629630 8.078907 1.406275 3.604451 4.469333 9.077112 0.000000 3.905721 6.838306 1.446089 7.381704 4.954084 4.240811 2.481295 8.539187 0.000000 1.727084 6.308650 2.303381 8.061592 5.870608 4.529391 1.389365 8.755684 3.677088 0.000000 1.694738 4.759144 1.297682 5.953308 3.598366 2.405031 2.243183 6.866868 2.412103 2.443622 0.000000 7.453256 4.048130 7.677764 1.450192 3.102953 4.449724 8.907180 2.472327 7.711515 8.968805 6.687786 0.000000 6.358258 1.780315 7.770578 2.355257 3.786115 4.221535 8.603202 1.406636 8.456089 8.084606 6.493272 3.706511 0.000000 5.058942 1.789755 5.770418 1.388737 1.288772 2.200313 6.837591 2.345282 6.194301 6.673239 4.600531 2.530060 2.538831 0.000000 3.895172 8.232788 2.479470 9.521584 7.123263 5.988134 1.402106 10.446905 2.996536 2.428633 3.583204 10.156239 10.001354 8.180627 0.000000 8.445596 3.955386 9.447934 2.509201 4.899599 5.846166 10.464533 1.391814 9.853410 10.144850 8.248323 2.979259 2.408987 3.685053 11.830450 0.000000 2.838767 7.328194 3.619952 9.282766 7.183612 5.814577 2.431044 9.869078 4.899102 1.401915 3.840432 10.264073 9.073643 7.896793 2.834738 11.245670 0.000000 4.627151 7.304098 2.418070 7.683902 5.343751 4.768210 3.266500 8.867760 1.515639 4.406179 3.207402 7.918640 8.856271 6.571180 3.604553 10.142839 5.552500 0.000000 7.209101 2.839961 8.878099 3.662809 5.142160 5.435581 9.592017 2.447567 9.671626 8.924587 7.583287 4.910424 1.387073 3.916758 10.993705 2.820139 9.777798 10.085926 0.000000 8.003148 4.808924 8.089318 2.450836 3.760023 5.060899 9.334704 3.285332 8.031239 9.460269 7.169707 1.514793 4.469522 3.349221 10.539417 3.599621 10.763219 7.950125 5.595565 0.000000 2.732941 3.905673 2.456451 4.628508 2.208929 1.294157 3.645205 5.667502 2.948298 3.866316 1.452651 5.262124 5.508691 3.335115 4.915200 7.020104 5.247147 3.556430 6.729503 5.762192 0.000000 4.482581 9.029717 3.709765 10.567468 8.228210 6.998719 2.402060 11.389441 4.388401 2.775730 4.630591 11.308220 10.809999 9.196871 1.398189 12.780971 2.433495 4.919467 11.691576 11.714883 6.046778 0.000000 4.071304 8.635948 4.143414 10.460670 8.252173 6.924451 2.774348 11.131296 5.160543 2.399229 4.728871 11.354320 10.397801 9.072207 2.428698 12.516874 1.399396 5.741013 11.145871 11.812897 6.180574 1.394702 0.000000 9.110416 4.526658 10.386510 3.750536 6.009178 6.777773 11.301054 2.410525 10.923067 10.835162 9.138301 4.374729 2.758124 4.735677 12.691094 1.399190 11.830797 11.241074 2.424025 4.916649 8.019001 13.545957 13.155633 0.000000 8.567288 4.091456 10.134295 4.197118 6.109998 6.606810 10.910248 2.799599 10.842533 10.288615 8.848220 5.168931 2.386444 4.828489 12.312152 2.433531 11.164824 11.216036 1.393318 5.770668 7.895029 13.048473 12.528763 1.400445 0.000000 4.257796 6.493536 2.107327 6.739072 4.373452 3.895124 3.328067 7.961433 1.094182 4.371041 2.621274 6.949093 8.011283 5.642286 3.968119 9.231878 5.667559 2.163628 9.281975 7.353759 2.648542 5.343743 6.049130 10.361535 10.384220 0.000000 4.559259 7.783908 2.097580 8.348001 5.930848 5.207958 2.650249 9.508347 1.094850 3.983706 3.251411 8.644939 9.414924 7.168525 2.678353 10.819237 5.022326 2.154412 10.616189 9.017316 3.928241 4.039899 5.018573 11.888823 11.797965 1.728299 0.000000 8.342622 4.692703 8.622089 2.126488 4.052950 5.368517 9.844069 2.666089 8.647338 9.880685 7.625497 1.095405 4.019473 3.370048 11.095621 2.702544 11.159552 8.925564 5.046269 2.162973 6.210397 12.240738 12.267618 4.057796 5.049573 7.832258 9.539702 0.000000 7.186690 4.383808 7.114297 2.081298 2.811933 4.187127 8.396851 3.324417 7.006550 8.594848 6.233361 1.097591 4.403244 2.676523 9.584020 3.971495 9.933539 7.283910 5.687218 2.128236 4.788500 10.791809 10.944512 5.352426 6.073774 6.159807 7.880401 1.736862 0.000000 4.728269 8.829441 2.814942 9.865441 7.428974 6.428258 2.190456 10.891296 2.773161 3.426760 4.076362 10.359522 10.569629 8.573908 1.084764 12.256256 3.918999 3.257018 11.639223 10.689610 5.242584 2.144076 3.400693 13.200657 12.920688 3.744136 2.162579 11.298715 9.707003 0.000000 9.144835 4.800942 9.915320 2.831961 5.266710 6.378156 11.014574 2.173089 10.176458 10.810410 8.774988 2.738030 3.411029 4.177895 12.349599 1.084887 11.973508 10.412752 3.904318 3.218919 7.460372 13.373433 13.202426 2.139323 3.402495 9.483733 11.132386 2.177489 3.738297 12.695051 0.000000 3.103445 7.257754 4.478625 9.425596 7.502858 6.112610 3.419356 9.864306 5.834977 2.175254 4.448013 10.516563 8.941051 8.061212 3.920004 11.212448 1.085284 6.477240 9.504107 11.048991 5.757606 3.417180 2.164794 11.675502 10.897391 6.534433 6.034680 11.379716 10.280224 5.004166 12.012255 0.000000 4.744993 7.885884 2.688473 8.500765 6.160661 5.434781 3.080589 9.615489 2.168766 4.207230 3.616753 8.828588 9.492877 7.335945 3.139582 10.913322 5.158580 1.094627 10.658661 8.813593 4.265525 4.308517 5.175996 11.950557 11.836251 3.079044 2.524136 9.858659 8.256035 2.794044 11.240918 6.107908 0.000000 5.669002 8.066788 3.370205 8.146632 5.889548 5.518848 4.219238 9.407447 2.154947 5.435320 4.167113 8.195710 9.534770 7.145114 4.360991 10.625448 6.555008 1.094342 10.813728 8.156451 4.316728 5.676525 6.632331 11.795178 11.880228 2.487861 2.479716 9.170783 7.481933 3.782845 10.793879 7.512347 1.771459 0.000000 4.449316 6.583804 2.696177 6.887596 4.641344 4.161128 3.692373 8.051160 2.168310 4.583648 3.048948 7.134407 8.068485 5.815550 4.315450 9.303296 5.802097 1.094598 9.298241 7.056096 3.096347 5.574482 6.201197 10.395356 10.393584 2.537912 3.072547 8.177780 6.593286 4.166456 9.570750 6.612866 1.767342 1.771497 0.000000 6.984547 3.065263 8.892107 4.516772 5.624252 5.658498 9.462691 3.433867 9.820595 8.657993 7.597226 5.849838 2.161635 4.501963 10.852967 3.905182 9.380777 10.273896 1.085043 6.528233 6.928812 11.432848 10.771258 3.408327 2.154773 9.527836 10.737852 6.057726 6.555137 11.579053 4.989286 8.998661 10.759421 11.079789 9.523019 0.000000 8.839930 5.844648 8.684827 3.395751 4.543160 5.882803 9.981168 4.237072 8.460258 10.223841 7.866871 2.155803 5.493795 4.293462 11.121623 4.364921 11.560431 8.326379 6.595148 1.094533 6.441730 12.353309 12.548302 5.678097 6.662752 7.719790 9.398710 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4.768937 3.216655 7.060705 8.551922 6.178491 4.429823 9.576316 5.990358 1.103602 9.859324 7.091435 3.233695 5.707074 6.375840 10.753891 10.883265 2.558112 3.116420 8.047973 6.303108 4.227152 9.702241 6.814829 1.788053 1.786913 0.000000 7.343157 3.112381 9.389334 4.546752 5.806891 6.073659 9.964117 3.461777 10.378007 9.115023 8.024126 5.947914 2.183648 4.539665 11.360576 3.966087 9.797126 10.902192 1.093787 6.581736 7.405982 11.908610 11.205326 3.456494 2.184620 10.043083 11.256194 6.133058 6.613767 12.094759 5.059502 9.371301 11.384819 11.730917 10.185044 0.000000 8.621469 5.947346 8.526335 3.459055 4.412603 5.701863 9.844183 4.273818 8.373010 10.051740 7.619030 2.171496 5.546426 4.351422 11.019253 4.357967 11.375342 8.252498 6.646343 1.104013 6.228785 12.233195 12.397488 5.677312 6.686278 7.648496 9.358890 2.522068 2.529053 11.093868 3.714057 11.699227 9.137230 8.410648 7.353061 7.624494 0.000000 8.446669 5.054992 8.883021 2.800797 4.408964 5.642610 10.080229 3.109960 9.018004 10.041138 7.793079 2.206548 4.314349 3.859116 11.355293 3.051146 11.268488 8.946324 5.230078 1.103516 6.480798 12.448427 12.413843 4.227038 5.177354 8.402831 10.057717 2.580715 3.114436 11.591780 2.607914 11.431164 9.724802 9.297122 7.983519 6.211621 1.785949 0.000000 7.212728 4.762465 7.343090 2.804908 3.321937 4.453333 8.570201 3.735252 7.388371 8.665623 6.360809 2.190960 4.697272 3.290010 9.785555 4.274811 9.938816 7.206057 5.880588 1.103161 5.059666 10.922322 10.994921 5.533690 6.222080 6.832494 8.445772 3.114854 2.519474 9.961441 4.057371 10.215429 7.976127 7.548777 6.223811 6.720720 1.786687 1.790552 0.000000 3.836327 5.025321 2.809158 4.819713 2.517024 2.131963 4.198282 6.126592 2.765288 4.714577 2.203955 4.864494 6.353218 3.857004 5.320636 7.350408 6.119278 3.268331 7.714931 5.398197 1.098531 6.584129 6.922345 8.546130 8.707264 2.158463 3.757496 5.746030 4.016710 5.417844 7.511864 6.731383 4.170489 3.824611 2.801358 8.125329 5.793652 6.339909 4.817331 0.000000 5.697438 10.358150 4.689104 11.652418 9.353633 8.100824 3.413476 12.622262 5.160044 3.890737 5.766380 12.156318 12.167513 10.339104 2.165230 14.020785 3.447485 5.606632 13.167974 12.648174 7.119529 1.094102 2.178060 14.893290 14.507302 6.133259 4.605767 13.039999 11.419640 2.493096 14.491911 4.352332 4.910367 6.216583 6.386974 13.001161 13.157680 13.436891 11.874122 7.483193 0.000000 5.058374 9.600620 5.314358 11.390611 9.303286 7.950612 3.904039 12.126850 6.343476 3.408254 5.900444 12.177751 11.412473 10.021545 3.449034 13.539000 2.170775 6.921696 12.205691 12.737510 7.319283 2.180222 1.093994 14.209277 13.602863 7.223018 6.099289 13.048346 11.607354 4.346541 14.175486 2.509703 6.300944 7.782908 7.417716 11.847221 13.424442 13.379054 11.990375 8.001481 2.501378 0.000000 10.349025 5.703135 11.665226 4.682195 7.014166 8.005145 12.631845 3.414656 12.202737 12.161150 10.350329 5.169202 3.894239 5.765661 14.032922 2.166095 13.146649 12.541276 3.447898 5.460004 9.241908 14.891250 14.490315 1.094190 2.178050 11.578119 13.158269 4.714688 6.196110 14.521040 2.498738 12.966519 13.268510 13.086860 11.691416 4.352609 6.101533 4.684717 6.193121 9.497641 15.968325 15.303010 0.000000 9.632281 5.058576 11.436233 5.311275 7.257717 7.888318 12.167869 3.903894 12.253249 11.438636 10.067374 6.352014 3.410248 5.905840 13.579432 3.448322 12.213327 12.697120 2.171438 6.807950 9.223195 14.233645 13.612375 2.180112 1.094084 11.784006 13.174587 6.185518 7.261764 14.231156 4.348967 11.840852 13.283154 13.414632 11.899079 2.509883 7.694451 6.139494 7.253028 9.750678 15.327598 14.297277 2.501792 0.000000 0.4748199 0.0751840 0.0657133 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= 280 280 280 280 280 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 96721 LenC2= 14688 LenP2D= 43891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 279 279 279 279 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1748.37135446985 -1748.29655468872 0.074799781131 -1743.32369009312 4.972864595596 -1748.32006550573 -4.996375412603 -1748.83127748565 -0.511211979919 -1748.82983007331 0.001447412339 -1748.84847957586 -0.018649502554 -1748.84951986323 -0.001040287366 -1748.84986214778 -0.000342284552 -1748.84989381627 -0.000031668486 -1748.84990090133 -0.000007085067 -1748.84996149772 -0.000060596389 -1748.84994129422 0.000020203501 -1748.84996828605 -0.000026991834 -1748.84996916500 -0.000000878946 -1748.84997099896 -0.000001833965 -1748.84997118857 -0.000000189608 -1748.84997119349 -0.000000004921 -1748.84997119392 -0.000000000428 -1748.84997119404 -0.000000000117 -1748.84997119 20 1.744001730965e+03 -8.722917612045e+03 2.910411521506e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. 2.03368913e+00 -1.08224195e+00 -1.00783402e-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 37 38 39 40 41 42 43 44 16 16 7 7 7 7 6 6 6 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 1 1 1 1 -0.043848190 0.063159697 0.008932204 0.006212785 0.031952712 0.004640734 0.034596843 -0.030693093 -0.016270266 0.012801411 0.008979781 -0.007099941 0.034671028 -0.036388018 -0.004495615 -0.026406168 -0.002019296 -0.001033052 0.040014085 -0.010765459 -0.000595525 -0.000107521 0.005334302 0.001791673 0.007033511 -0.022388250 -0.004337335 0.024460217 0.015842415 0.002235650 -0.089444270 -0.011444460 -0.001302148 0.013676495 -0.024138733 -0.007934258 0.006348921 -0.002940052 -0.000352759 -0.054884689 0.031610663 0.004328898 0.008243997 -0.003028517 0.000104898 -0.014699542 -0.010854533 -0.000937149 -0.004997604 0.003576853 0.000501300 0.000568268 -0.008324552 0.007779080 0.004673551 0.009845911 0.001363585 -0.003905710 -0.003695010 0.010604524 0.054070186 -0.024222487 -0.002211645 0.006283628 -0.013585847 -0.001889931 0.000363488 0.017260258 0.002263493 -0.005547039 -0.003213065 -0.000584880 -0.009317039 0.008364597 0.001028997 -0.005886806 0.002086164 -0.002200965 0.005324833 0.003938150 -0.002352090 -0.004431200 0.008151308 -0.001933826 0.005530991 0.000437844 -0.003090560 -0.000264284 -0.006110547 -0.000808872 -0.001603875 -0.006301684 -0.000856575 -0.001996778 0.005290265 0.000663686 0.004811181 0.001278552 0.003357927 0.000824698 -0.005647627 0.000116089 -0.005359816 -0.000111664 0.003301434 0.003560634 0.005093580 0.000648602 -0.001833426 -0.005593163 -0.000776455 -0.004784569 0.001818069 0.004114432 0.004920458 -0.000669920 0.002360531 0.000535839 0.002467267 0.000208725 0.004529758 -0.001535767 -0.000237656 0.002754728 0.003980928 0.000539198 -0.004736811 -0.001328249 -0.000203378 -0.002756197 0.004530677 0.000619219 0.089444270 0.016289066 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1748.89551751380 -1748.89566599180 -0.000148477998 -1748.89566109085 0.000004900945 -1748.89566716154 -0.000006070690 -1748.89585286515 -0.000185703614 -1748.89585691908 -0.000004053930 -1748.89585304237 0.000003876710 -1748.89585735340 -0.000004311026 -1748.89585756035 -0.000000206951 -1748.89585756465 -0.000000004300 -1748.89585756486 -0.000000000210 -1748.89585756497 -0.000000000115 -1748.89585756500 -0.000000000030 -1748.89585757 13 1.742104260017e+03 -8.631168105322e+03 2.865969395517e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.253678 -88.236486 -14.210015 -14.191151 -14.164337 -14.145926 -10.121487 -10.121193 -10.085508 -10.073445 -10.071864 -10.067983 -10.063515 -10.055163 -10.051205 -10.035327 -10.033090 -10.025832 -10.024642 -10.022438 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5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74113 1.22720 0.97980 1.00463 1.11022 0.88470 1.79339 1.79268 1.80747 0.21079 0.21102 0.20882 0.64539 0.63489 0.82157 0.36385 0.37090 0.80721 0.74112 1.22721 0.97963 1.00507 1.10795 0.86229 1.79332 1.79243 1.80780 0.21093 0.21115 0.20894 0.64286 0.62973 0.82375 0.37428 0.38920 0.83375 1.15922 0.83093 0.82779 0.73997 0.97122 0.99373 1.10704 0.04426 0.11921 0.38733 1.15921 0.83094 0.82886 0.72764 0.96920 0.99421 1.11267 0.02723 0.12398 0.39129 1.15980 0.83018 0.89140 0.79599 0.85925 1.09688 0.93681 -0.03507 0.22290 0.30653 1.15989 0.83012 0.90175 0.81212 0.89475 1.14116 0.82671 -0.04508 0.24036 0.28116 1.17433 0.81399 0.76576 0.25505 0.89425 0.85671 0.84457 -0.24779 -0.16360 0.18490 1.17433 0.81400 0.76577 0.25791 0.89844 0.85431 0.84329 -0.25005 -0.18509 0.18644 1.17432 0.81423 0.73685 0.66147 0.97957 0.72332 0.93167 0.20674 0.04901 0.10945 1.17435 0.81389 0.73950 0.69620 0.83372 0.93479 0.83578 0.00841 0.06563 0.27530 1.17445 0.81405 0.76755 0.50987 0.89219 0.85872 0.80400 0.00831 -0.03592 0.23279 1.17432 0.81423 0.73792 0.65400 0.98590 0.71830 0.92959 0.18774 0.05846 0.11125 1.17435 0.81390 0.73751 0.71527 0.83022 0.93701 0.83569 -0.00123 0.06869 0.27726 1.17449 0.81406 0.78286 0.44738 0.87084 0.85306 0.81067 0.04063 0.16920 0.22440 1.17433 0.81410 0.75070 0.53997 0.89292 0.95168 0.78617 0.01490 0.16223 0.24068 1.17434 0.81411 0.75145 0.53047 0.89276 0.95269 0.78458 0.01452 0.15918 0.24317 1.17437 0.81409 0.75347 0.55685 0.90956 0.94112 0.76764 0.00340 0.13592 0.20762 1.17422 0.81440 0.72540 0.69023 0.94062 0.91521 0.86309 0.21208 0.18977 0.11601 1.17437 0.81410 0.75368 0.54718 0.91092 0.93937 0.76746 0.00346 0.13236 0.21152 1.17422 0.81439 0.72578 0.68887 0.93672 0.91839 0.86242 0.21556 0.19706 0.12005 1.17427 0.81419 0.75720 0.49261 0.86036 0.93768 0.83412 0.06574 0.12165 0.21787 1.17442 0.81412 0.75862 0.54391 0.95310 0.90262 0.74438 0.13056 -0.03348 0.22117 1.17443 0.81414 0.75969 0.54276 0.92127 0.93121 0.74506 0.04753 0.06527 0.22255 1.17442 0.81413 0.75774 0.54279 0.95194 0.90350 0.74578 0.13407 -0.03754 0.22633 1.17443 0.81415 0.75896 0.53964 0.91857 0.93301 0.74729 0.04281 0.07033 0.22709 0.51324 0.24102 0.51251 0.23874 0.51240 0.25014 0.50895 0.22199 0.51248 0.22904 0.51271 0.22505 0.51021 0.22376 0.50786 0.24861 0.50564 0.24382 0.50828 0.25503 0.51084 0.22664 0.50641 0.24985 0.50948 0.25235 0.50806 0.25052 0.50635 0.22867 0.51161 0.23244 0.51131 0.22915 0.51220 0.23542 0.51193 0.23259 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S N N N N C C C 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 H H H H 0.384335 0.358579 -0.180705 -0.165224 -0.064680 -0.042938 0.621826 0.640638 -0.386620 -0.377565 -0.026018 -0.371714 -0.388666 -0.187593 -0.327676 -0.317257 -0.264035 -0.641035 -0.254429 -0.653469 -0.275686 -0.209409 -0.223905 -0.213141 -0.226288 0.245747 0.248747 0.237458 0.269062 0.258473 0.262235 0.266030 0.243527 0.250540 0.236686 0.262520 0.243741 0.238164 0.241422 0.264975 0.255953 0.259535 0.252372 0.255486 1.00000 9.32782824e-01 -1.11826400e+00 -6.21864941e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3709 -2.8423 -0.1581 3.7047 -15.8679 -118.3011 -163.8097 -4.3586 -0.2772 4.0229 83.4583 -18.9749 -64.4835 -4.3586 -0.2772 4.0229 51.8493 -29.0394 -10.3713 16.6690 19.8609 -1.2938 5.3036 -25.6770 4.4492 5.2978 -11613.4123 -2473.1136 -327.4654 122.7968 27.0185 105.8306 49.4769 1.6972 9.7768 -2498.5471 -3235.4816 -549.7996 120.5395 -0.4818 64.5058 0 -1748.8958576 6.202E-9 3.853E-5 62.0492276,-14.1073404,-47.9418872,-3.2405101,-0.2060665,2.9908931 C01 [X(C19H19N4S2)] 0.9775055 -1.2041826 -0.103387 @ 0.000031540 -0.000025989 0.000000544 -0.000091227 0.000080401 0.000049163 0.000004072 -0.000112957 -0.000034204 0.000010622 0.000002752 0.000035219 -0.000015674 0.000107349 0.000011900 -0.000018406 -0.000065405 -0.000039217 0.000033613 0.000153281 0.000046139 0.000068800 0.000075231 0.000008782 0.000022234 -0.000015093 -0.000032152 0.000038860 -0.000075285 -0.000011934 -0.000003098 0.000090587 0.000038222 -0.000028981 0.000038871 -0.000060223 -0.000043513 -0.000028169 -0.000040425 0.000054405 -0.000182137 -0.000019039 -0.000053930 -0.000002687 -0.000007967 -0.000017370 0.000018683 0.000003185 -0.000038528 -0.000017278 -0.000001652 0.000007037 0.000003310 0.000056269 0.000012786 -0.000004040 -0.000023856 -0.000012423 -0.000007521 0.000039939 -0.000050389 -0.000014183 -0.000048572 0.000004041 0.000045981 0.000006478 0.000025324 -0.000049516 -0.000008077 0.000016325 0.000020783 -0.000003575 0.000004483 -0.000044831 -0.000005645 0.000017163 0.000000629 0.000031051 -0.000026039 0.000002408 0.000016165 0.000014550 -0.000007618 0.000036350 -0.000012017 0.000000956 0.000029580 -0.000005066 0.000015468 0.000004662 0.000008403 0.000029013 -0.000001315 0.000007535 -0.000015291 -0.000005837 -0.000034826 -0.000012983 -0.000019515 -0.000005267 0.000016849 -0.000000147 0.000030915 0.000002401 -0.000019440 -0.000009926 -0.000018493 -0.000003459 0.000011533 0.000018470 -0.000000037 0.000043562 -0.000013825 -0.000019718 -0.000026838 -0.000003921 -0.000017290 0.000017670 0.000016386 0.000016331 -0.000016398 0.000005168 0.000004704 -0.000006545 -0.000022550 -0.000005844 0.000014257 0.000005074 -0.000001522 0.000016730 -0.000010277 -0.000004022 348.3600999999997 AuxInfo=1/0/N:18,20,9,12,22,24,23,25,15,16,17,19,21,7,8,10,13,11,14,6,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:44SSNNN2N2C3C3CC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3;s1s7;s1s3;s4;s2s8;s2s4s5;s7;s8;s10;s9;s13;s12;s6s11;s15;s17s22;s16;s19s24;s9;s9;s12;s12;s15;s16;s17;s18;s18;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2107 CBGUSER 000150617 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H19N4S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 348.3600999999997 1 1 AuxInfo=1/0/N:18,20,9,12,22,24,23,25,15,16,17,19,21,7,8,10,13,11,14,6,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:44SSNNN2N2C3C3CC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3;s1s7;s1s3;s4;s2s8;s2s4s5;s7;s8;s10;s9;s13;s12;s6s11;s15;s17s22;s16;s19s24;s9;s9;s12;s12;s15;s16;s17;s18;s18;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18934.inp" -scrdir="/scratch/" chk=000150617-Freq.chk nprocshared=8 mem=21GB #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 000150617 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 32 32 14 14 14 14 12 12 12 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 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 2 2 0 0 0 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000160 0.000040 0.047447 0.010597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.580654e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2274.1985783920 304 700 304 96 96 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.3600999999997 AuxInfo=1/0/N:18,20,9,12,22,24,23,25,15,16,17,19,21,7,8,10,13,11,14,6,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:44SSNNN2N2C3C3CC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3;s1s7;s1s3;s4;s2s8;s2s4s5;s7;s8;s10;s9;s13;s12;s6s11;s15;s17s22;s16;s19s24;s9;s9;s12;s12;s15;s16;s17;s18;s18;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.678855 0.000000 2.650101 6.386361 0.000000 6.335949 2.669185 7.137801 0.000000 4.350455 2.841837 4.775571 2.377236 0.000000 2.992553 2.961771 3.660524 3.551773 1.361375 0.000000 2.686079 7.124617 1.421174 8.246565 5.940399 4.697628 0.000000 7.092708 2.693507 8.254813 1.417066 3.619703 4.596953 9.255098 0.000000 4.096785 7.290045 1.493279 7.547057 5.188917 4.366606 2.548283 8.801512 0.000000 1.820567 6.499176 2.361110 8.042180 5.900997 4.554711 1.421528 8.876853 3.772863 0.000000 1.801402 5.015506 1.371475 5.899881 3.588122 2.361592 2.353130 6.950813 2.520812 2.537955 0.000000 7.199079 4.111162 7.502172 1.492525 2.875152 4.230291 8.752553 2.556665 7.620459 8.775655 6.416610 0.000000 6.498076 1.821812 8.075727 2.363141 3.886919 4.485141 8.899810 1.422156 8.846470 8.317802 6.715359 3.780070 0.000000 4.965294 1.826981 5.907948 1.371849 1.351891 2.258538 6.947135 2.351059 6.470876 6.683368 4.619791 2.507165 2.544037 0.000000 4.041381 8.538155 2.539396 9.605554 7.270340 6.069150 1.413687 10.647192 3.069083 2.461111 3.708455 10.034930 10.312700 8.326043 0.000000 8.506138 4.047751 9.606609 2.530850 4.891074 5.962486 10.642840 1.413504 10.074242 10.288556 8.323322 3.078038 2.462329 3.704012 12.027787 0.000000 2.894455 7.444165 3.685834 9.230338 7.188201 5.828585 2.467565 9.956387 5.000953 1.405440 3.935284 10.057568 9.260702 7.859717 2.874530 11.368752 0.000000 4.873478 7.831782 2.520303 7.908844 5.631550 4.949146 3.375522 9.186671 1.540996 4.554069 3.362751 7.863529 9.312560 6.916574 3.698446 10.409923 5.704262 0.000000 7.470723 2.893408 9.278507 3.684924 5.276572 5.773950 9.996437 2.465707 10.137921 9.282109 7.908094 5.007244 1.405417 3.942347 11.408080 2.872308 10.096943 10.618265 0.000000 7.846045 4.912648 8.037018 2.516528 3.673045 4.953253 9.292938 3.310731 8.069411 9.366921 7.015211 1.540820 4.512648 3.415149 10.533871 3.577697 10.648978 8.018530 5.633757 0.000000 2.815712 4.297279 2.491855 4.657567 2.286433 1.342526 3.718783 5.827798 3.031111 3.937508 1.422837 5.037267 5.815695 3.478634 5.005897 7.150030 5.319049 3.679487 7.115481 5.654543 0.000000 4.604288 9.269085 3.776169 10.613423 8.339315 7.063180 2.419934 11.556601 4.471782 2.796721 4.754626 11.167082 11.080634 9.288437 1.408986 12.958956 2.463133 5.027689 12.074472 11.682708 6.137380 0.000000 4.159877 8.794921 4.220911 10.451878 8.308280 6.966590 2.810129 11.252476 5.266055 2.413630 4.847963 11.181358 10.615804 9.089730 2.465126 12.665848 1.412640 5.884989 11.487173 11.738533 6.270268 1.419905 0.000000 9.261934 4.609808 10.631123 3.770412 6.040599 6.972026 11.569569 2.420942 11.219471 11.076095 9.304297 4.481058 2.800128 4.755155 12.974309 1.409139 12.053649 11.587277 2.463119 4.899007 8.232667 13.813761 13.399537 0.000000 8.813296 4.161888 10.490007 4.217684 6.202585 6.896995 11.284892 2.809880 11.251670 10.631355 9.127424 5.274312 2.416143 4.852619 12.698563 2.463835 11.484008 11.684131 1.413293 5.778240 8.221716 13.415650 12.867531 1.419486 0.000000 4.400363 6.941050 2.113703 6.910263 4.618063 4.002330 3.376521 8.213462 1.102246 4.438416 2.667333 6.865344 8.383313 5.935012 4.039612 9.433008 5.743363 2.196531 9.714926 7.407651 2.697520 5.423707 6.139152 10.627626 10.756265 0.000000 4.700756 8.193018 2.101098 8.513295 6.162520 5.310621 2.656926 9.760055 1.102474 4.018273 3.329924 8.578347 9.777824 7.431293 2.706810 11.035108 5.065881 2.194796 11.051018 9.090623 3.996809 4.079278 5.071743 12.172382 12.183425 1.766968 0.000000 8.060419 4.710532 8.386890 2.103728 3.784951 5.118110 9.639367 2.719050 8.477626 9.652643 7.308189 1.104006 4.062645 3.291524 10.918802 2.809932 10.923540 8.802866 5.124775 2.200574 5.936425 12.051576 12.057815 4.179785 5.154854 7.653524 9.385521 0.000000 6.741219 4.366116 6.736230 2.094683 2.430234 3.757848 8.043759 3.393803 6.729929 8.201405 5.752976 1.100567 4.437191 2.582651 9.274677 4.088274 9.531838 7.030505 5.755011 2.185816 4.341634 10.462746 10.580413 5.474896 6.174193 5.908498 7.649168 1.787017 0.000000 4.878029 9.172602 2.856431 9.980322 7.608448 6.515924 2.196039 11.110866 2.814875 3.462491 4.189498 10.256801 10.900869 8.763528 1.093444 12.460128 3.967852 3.304087 12.063601 10.709787 5.323086 2.174825 3.453409 13.484653 13.309169 3.801901 2.183783 11.130929 9.425430 0.000000 9.118188 4.881739 9.958743 2.839667 5.183446 6.391312 11.085740 2.192238 10.273595 10.857183 8.737582 2.816267 3.461320 4.175678 12.440681 1.093468 12.007357 10.547182 3.965737 3.158238 7.469494 13.451661 13.259934 2.177847 3.454258 9.563672 11.234279 2.299476 3.858380 12.788498 0.000000 3.117445 7.291903 4.545817 9.324001 7.458213 6.105531 3.463584 9.906950 5.941991 2.184828 4.529819 10.284022 9.074759 7.957222 3.968186 11.306124 1.093664 6.639146 9.780086 10.897838 5.823119 3.456652 2.184303 11.873274 11.187063 6.610886 6.082693 11.126817 9.855133 5.061480 12.024928 0.000000 4.994075 8.375360 2.796710 8.693400 6.410218 5.596089 3.193030 9.912277 2.199185 4.360595 3.779541 8.750392 9.928434 7.635204 3.234399 11.168895 5.320572 1.103400 11.182520 8.850621 4.380928 4.421106 5.328731 12.292184 12.302098 3.117498 2.562890 9.725595 7.973815 2.836092 11.365828 6.281147 0.000000 5.915424 8.643155 3.463100 8.444606 6.242989 5.730400 4.317263 9.779717 2.173557 5.575468 4.319828 8.216479 10.033960 7.566063 4.444501 10.935792 6.699088 1.103734 11.376436 8.319479 4.455464 5.774698 6.767425 12.174371 12.376084 2.529238 2.519341 9.107100 7.323876 3.823122 10.972937 7.668272 1.786045 0.000000 4.724519 7.152169 2.816119 7.117640 4.931847 4.368714 3.830236 8.382678 2.199385 4.768937 3.216655 7.060705 8.551921 6.178492 4.429822 9.576317 5.990358 1.103601 9.859324 7.091435 3.233695 5.707074 6.375840 10.753890 10.883265 2.558112 3.116421 8.047973 6.303108 4.227151 9.702241 6.814829 1.788053 1.786913 0.000000 7.343157 3.112382 9.389334 4.546752 5.806892 6.073659 9.964118 3.461777 10.378007 9.115023 8.024127 5.947914 2.183649 4.539665 11.360577 3.966087 9.797126 10.902192 1.093787 6.581737 7.405983 11.908610 11.205326 3.456493 2.184620 10.043083 11.256194 6.133058 6.613767 12.094759 5.059502 9.371301 11.384819 11.730917 10.185045 0.000000 8.621469 5.947347 8.526336 3.459056 4.412603 5.701863 9.844183 4.273818 8.373010 10.051740 7.619031 2.171496 5.546426 4.351422 11.019253 4.357968 11.375342 8.252497 6.646343 1.104013 6.228785 12.233195 12.397488 5.677312 6.686278 7.648496 9.358890 2.522069 2.529053 11.093868 3.714058 11.699228 9.137230 8.410648 7.353061 7.624494 0.000000 8.446669 5.054993 8.883021 2.800797 4.408964 5.642610 10.080229 3.109960 9.018004 10.041138 7.793080 2.206549 4.314349 3.859116 11.355293 3.051147 11.268488 8.946324 5.230079 1.103516 6.480799 12.448428 12.413843 4.227039 5.177354 8.402831 10.057717 2.580716 3.114436 11.591780 2.607914 11.431164 9.724802 9.297122 7.983519 6.211622 1.785949 0.000000 7.212728 4.762465 7.343091 2.804908 3.321937 4.453332 8.570201 3.735251 7.388371 8.665623 6.360810 2.190960 4.697271 3.290010 9.785555 4.274811 9.938816 7.206058 5.880588 1.103160 5.059667 10.922323 10.994921 5.533689 6.222079 6.832494 8.445773 3.114853 2.519473 9.961441 4.057371 10.215429 7.976127 7.548778 6.223811 6.720719 1.786687 1.790551 0.000000 3.836326 5.025321 2.809158 4.819713 2.517024 2.131963 4.198282 6.126592 2.765288 4.714576 2.203955 4.864494 6.353217 3.857005 5.320635 7.350408 6.119277 3.268331 7.714932 5.398197 1.098531 6.584129 6.922345 8.546131 8.707265 2.158463 3.757495 5.746031 4.016711 5.417843 7.511864 6.731383 4.170488 3.824610 2.801358 8.125329 5.793653 6.339909 4.817332 0.000000 5.697438 10.358150 4.689104 11.652418 9.353633 8.100824 3.413476 12.622262 5.160044 3.890737 5.766380 12.156319 12.167513 10.339104 2.165231 14.020785 3.447486 5.606633 13.167974 12.648174 7.119529 1.094102 2.178060 14.893290 14.507302 6.133259 4.605767 13.039999 11.419641 2.493097 14.491912 4.352332 4.910367 6.216583 6.386975 13.001161 13.157680 13.436892 11.874123 7.483193 0.000000 5.058374 9.600620 5.314358 11.390611 9.303286 7.950612 3.904039 12.126850 6.343476 3.408254 5.900444 12.177751 11.412473 10.021545 3.449034 13.539001 2.170775 6.921696 12.205691 12.737510 7.319283 2.180221 1.093993 14.209277 13.602864 7.223018 6.099288 13.048346 11.607354 4.346541 14.175486 2.509703 6.300943 7.782908 7.417716 11.847221 13.424443 13.379054 11.990375 8.001480 2.501378 0.000000 10.349025 5.703136 11.665226 4.682195 7.014166 8.005145 12.631846 3.414657 12.202738 12.161151 10.350330 5.169202 3.894239 5.765661 14.032923 2.166095 13.146649 12.541276 3.447898 5.460004 9.241908 14.891250 14.490315 1.094191 2.178050 11.578120 13.158269 4.714688 6.196110 14.521040 2.498738 12.966520 13.268510 13.086860 11.691417 4.352609 6.101533 4.684718 6.193121 9.497641 15.968326 15.303011 0.000000 9.632281 5.058576 11.436233 5.311274 7.257717 7.888318 12.167869 3.903894 12.253249 11.438636 10.067374 6.352014 3.410248 5.905839 13.579432 3.448321 12.213327 12.697120 2.171438 6.807950 9.223195 14.233645 13.612375 2.180111 1.094084 11.784006 13.174587 6.185517 7.261764 14.231156 4.348967 11.840853 13.283154 13.414632 11.899078 2.509883 7.694451 6.139494 7.253027 9.750678 15.327599 14.297277 2.501792 0.000000 C19H19N4S2(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 348.3600999999997 AuxInfo=1/0/N:18,20,9,12,22,24,23,25,15,16,17,19,21,7,8,10,13,11,14,6,5,3,4,1,2/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.2,21.2/rA:44SSNNN2N2C3C3CC3C3CC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s3;s4;s3;s1s7;s1s3;s4;s2s8;s2s4s5;s7;s8;s10;s9;s13;s12;s6s11;s15;s17s22;s16;s19s24;s9;s9;s12;s12;s15;s16;s17;s18;s18;s18;s19;s20;s20;s20;s21;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4748199 0.0751840 0.0657133 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= 19306 NPrTT= 96721 LenC2= 14688 LenP2D= 43891. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 7.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 279 279 279 279 279 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1748.43836802281 -1747.51362743557 0.924740587237 -1748.47665133524 -0.963023899662 -1748.77677172271 -0.300120387473 -1748.82897374333 -0.052202020622 -1748.88055123823 -0.051577494903 -1748.89260242385 -0.012051185617 -1748.89523175785 -0.002629333998 -1748.89565616371 -0.000424405865 -1748.89567853911 -0.000022375397 -1748.89568249712 -0.000003958009 -1748.89583978880 -0.000157291679 -1748.89583956184 0.000000226963 -1748.89584017848 -0.000000616639 -1748.89584045466 -0.000000276184 -1748.89584052207 -0.000000067408 -1748.89584052765 -0.000000005587 -1748.89584052822 -0.000000000567 -1748.89584052830 -0.000000000075 -1748.89584052838 -0.000000000088 -1748.89584053 20 1.742104308072e+03 -8.631168167908e+03 2.865969440916e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1089134782. IVT= 300642 IEndB= 300642 NGot= 2818572288 MDV= 1743623667 LenX= 1743623667 LenY= 1743530810 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= 46360 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 2818571540 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1088847407. 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 5.37D+03 6.83D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 1.15D+03 7.06D+00. 132 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 3.49D+00 1.72D-01. 132 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 1.80D-03 4.04D-03. 101 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 2.89D-07 3.05D-05. 20 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.90D-11 5.38D-07. 2 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 3.70D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 651 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 392.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 776.604 -2.513 283.617 -0.105 -14.412 117.786 1733.169 -2.177 609.879 0.526 -57.627 186.424 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3759.500S Sat Sep 2 22:38:09 2017 -88.25368 -88.23648 -14.21002 -14.19115 -14.16434 -14.14593 -10.12149 -10.12119 -10.08551 -10.07345 -10.07186 -10.06798 -10.06352 -10.05516 -10.05120 -10.03533 -10.03309 -10.02583 -10.02464 -10.02244 -10.02112 -10.01383 -10.01279 -10.00782 -9.99082 -7.85443 -7.83715 -5.87668 -5.87201 -5.86502 -5.85930 -5.85503 -5.84767 -1.06846 -1.05914 -1.03202 -0.91316 -0.90999 -0.89749 -0.87737 -0.85460 -0.82462 -0.81410 -0.80494 -0.79430 -0.78405 -0.77020 -0.73685 -0.71517 -0.69828 -0.69596 -0.67247 -0.66276 -0.65317 -0.63231 -0.61746 -0.59899 -0.59418 -0.57783 -0.56355 -0.55714 -0.54797 -0.54262 -0.53321 -0.53062 -0.52453 -0.51593 -0.51161 -0.50634 -0.50576 -0.49601 -0.49058 -0.48255 -0.47203 -0.46592 -0.45839 -0.45344 -0.45050 -0.44247 -0.43981 -0.43913 -0.43243 -0.42765 -0.42612 -0.42159 -0.41638 -0.41123 -0.40962 -0.39465 -0.37998 -0.36628 -0.33962 -0.33539 -0.32239 -0.31325 -0.29795 -0.23765 -0.16030 -0.15669 -0.14738 -0.14292 -0.13927 -0.12866 -0.12662 -0.10895 -0.08911 -0.07163 -0.04346 -0.02843 -0.02228 -0.01841 -0.01036 -0.00775 -0.00503 -0.00316 0.00668 0.00930 0.01339 0.02340 0.02899 0.03094 0.03552 0.04178 0.04316 0.04928 0.05160 0.05179 0.06142 0.06552 0.07237 0.07700 0.08134 0.08934 0.09365 0.10013 0.10299 0.11131 0.11620 0.12479 0.13216 0.13425 0.13758 0.14083 0.14698 0.15181 0.15251 0.15904 0.16236 0.16728 0.17092 0.17765 0.18132 0.19191 0.19369 0.19392 0.20976 0.21458 0.22012 0.22606 0.22739 0.23666 0.23721 0.24226 0.24623 0.24799 0.25155 0.25655 0.25809 0.25833 0.26306 0.26507 0.26858 0.27492 0.27708 0.28541 0.28735 0.29157 0.29478 0.30321 0.30510 0.30642 0.31092 0.31522 0.31939 0.32284 0.32613 0.33038 0.34098 0.34334 0.34852 0.36659 0.37572 0.37836 0.38955 0.40354 0.40397 0.41445 0.41787 0.42644 0.43830 0.45402 0.46260 0.48195 0.48898 0.49591 0.49975 0.50363 0.50666 0.50836 0.51440 0.51736 0.52141 0.53646 0.54813 0.57032 0.57177 0.58829 0.59739 0.59855 0.61225 0.61495 0.62501 0.65678 0.73893 0.75854 0.76234 0.77383 0.78120 0.78650 0.80292 0.81283 0.82765 0.83373 0.83942 0.84309 0.85704 0.86618 0.87731 0.89440 0.89628 0.90364 0.92436 0.93862 0.94359 0.95265 0.96392 0.97728 0.98345 0.99038 0.99342 0.99788 1.01119 1.01812 1.03280 1.04483 1.05388 1.07271 1.07933 1.11148 1.11894 1.13637 1.17290 1.18323 1.20536 1.21824 1.31485 1.35493 1.37124 1.39560 1.44274 1.47063 4.96202 4.97946 4.99362 5.01309 5.12352 5.12875 7.38478 7.41011 22.16854 22.18190 22.27082 22.32530 22.39538 22.41352 22.42231 22.43463 22.45147 22.46450 22.50148 22.51588 22.52237 22.52988 22.54247 22.55583 22.56910 22.65451 22.66675 31.34448 31.38693 31.40052 31.45281 191.65608 191.68677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 S S N N N N C C C 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 H H H H 0.384323 0.358580 -0.180798 -0.165181 -0.064684 -0.042946 0.621890 0.640601 -0.386576 -0.377557 -0.025998 -0.371663 -0.388647 -0.187588 -0.327678 -0.317270 -0.264048 -0.641037 -0.254425 -0.653499 -0.275656 -0.209413 -0.223897 -0.213145 -0.226292 0.245740 0.248738 0.237445 0.269045 0.258467 0.262230 0.266036 0.243525 0.250539 0.236684 0.262516 0.243741 0.238167 0.241426 0.264960 0.255950 0.259532 0.252374 0.255490 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 S S N N N N C C C C C C C C C C C C C C C C C C C 0.384323 0.358580 -0.180798 -0.165181 -0.064684 -0.042946 0.621890 0.640601 0.107902 -0.377557 -0.025998 0.134827 -0.388647 -0.187588 -0.069211 -0.055040 0.001988 0.089711 0.008091 0.069835 -0.010696 0.046538 0.035635 0.039230 0.029198 1.00000 -1.00569115e+00 1.17965046e+00 -1.15035984e-01 7.76604106e+02 -2.51308917e+00 2.83617356e+02 -1.05110244e-01 -1.44120546e+01 1.17785834e+02 -5.2782 -0.0024 -0.0013 -0.0011 0.2238 3.0756 17.3126 24.6464 29.4774 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.0023 24.5538 29.4433 48.4891 60.2988 74.8032 86.5176 93.6083 108.1131 137.6747 175.7458 180.1639 184.7597 206.1712 209.9319 231.5942 258.3892 269.1441 287.9038 289.0756 307.5599 347.9067 383.1882 404.2468 413.5147 417.3806 427.6572 439.0852 444.0302 484.5327 493.2753 522.8579 527.4675 530.4408 536.0037 595.4957 607.1212 620.0718 628.7683 660.1795 682.5672 686.0614 725.4727 727.0658 738.9225 764.4572 765.2272 771.0562 780.6642 822.1105 847.9620 858.7328 861.7114 879.4460 929.4130 936.5162 951.4911 952.5291 995.8732 998.5006 1020.0819 1023.7060 1028.4754 1030.9806 1040.3198 1053.5036 1087.5009 1090.1521 1126.1287 1138.8830 1141.4317 1142.8237 1152.3413 1182.8393 1184.9452 1224.8765 1241.0396 1270.2418 1273.3344 1277.6928 1293.4505 1301.6533 1315.8311 1339.7099 1346.5057 1366.0040 1397.3698 1399.3036 1400.9477 1402.4937 1421.3671 1440.8418 1448.8919 1453.4827 1455.5926 1467.6802 1471.3813 1474.9278 1481.7134 1484.3365 1494.7011 1508.4434 1551.4086 1589.1834 1589.8758 1595.7914 1598.3230 3000.3238 3000.4321 3035.9671 3043.0673 3086.7627 3093.8208 3095.5988 3102.1263 3104.1725 3111.9137 3118.4576 3153.5419 3155.0937 3162.2003 3163.0409 3172.9901 3173.2515 3185.0038 3186.0924 4.5021 5.3222 6.8575 3.1205 5.9034 3.4124 3.7407 3.6865 5.4632 6.3815 3.8931 4.0748 4.8761 1.1087 1.2846 4.6305 3.5455 3.8216 3.8559 4.1769 3.7193 3.4617 4.1452 4.4740 4.1668 8.4496 8.7271 3.6253 4.1086 7.9959 7.9000 4.3671 4.1284 4.8551 4.8495 5.4026 8.0690 5.4758 5.9914 5.6908 6.0630 5.7941 3.3033 3.4905 5.4444 1.3977 1.3652 1.7056 1.5354 1.9507 2.6259 1.3573 1.3449 1.4742 2.7374 2.6220 1.3667 1.3666 1.3357 1.3422 3.4184 2.8851 4.5400 4.8847 2.7150 3.3669 1.9826 1.9687 2.4342 1.6794 1.6769 1.5025 2.7140 1.1017 1.1204 2.1216 1.7703 1.3517 1.6506 1.4360 2.6249 3.0480 1.7139 1.7751 1.8999 1.4966 1.2500 1.9694 2.5044 4.2512 4.5584 2.4559 2.4611 2.5877 2.7161 1.0592 1.0848 1.2923 1.0498 1.2137 1.7948 1.2225 6.3311 7.0385 7.0618 6.6721 6.7386 1.0360 1.0361 1.0635 1.0611 1.1021 1.1008 1.0902 1.0991 1.0998 1.1031 1.1029 1.0868 1.0871 1.0904 1.0904 1.0956 1.0959 1.1008 1.1009 0.0008 0.0019 0.0035 0.0043 0.0126 0.0112 0.0165 0.0190 0.0376 0.0713 0.0708 0.0779 0.0981 0.0278 0.0334 0.1463 0.1395 0.1631 0.1883 0.2057 0.2073 0.2469 0.3586 0.4308 0.4198 0.8673 0.9404 0.4118 0.4773 1.1060 1.1325 0.7034 0.6767 0.8049 0.8209 1.1288 1.7524 1.2404 1.3956 1.4613 1.6643 1.6068 1.0243 1.0871 1.7515 0.4812 0.4710 0.5974 0.5513 0.7768 1.1124 0.5897 0.5884 0.6718 1.3932 1.3549 0.7290 0.7306 0.7805 0.7884 2.0957 1.7814 2.8294 3.0591 1.7312 2.2017 1.3815 1.3785 1.8188 1.2834 1.2872 1.1562 2.1233 0.9081 0.9269 1.8754 1.6065 1.2850 1.5768 1.3812 2.5874 3.0426 1.7484 1.8771 2.0295 1.6454 1.4380 2.2720 2.8960 4.9268 5.4260 3.0039 3.0440 3.2210 3.3906 1.3442 1.3837 1.6563 1.3580 1.5755 2.3625 1.6389 8.9780 10.4732 10.5171 10.0106 10.1427 5.4947 5.4955 5.7755 5.7893 6.1870 6.2077 6.1554 6.2316 6.2437 6.2941 6.3195 6.3680 6.3758 6.4243 6.4277 6.4991 6.5015 6.5795 6.5842 0.1178 0.6900 1.1173 0.2703 0.0188 0.1202 0.8096 0.6207 1.2718 0.0657 0.4544 0.2792 0.3468 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