Gaussian 09 GINC-KIMIK2027 CBGUSER 000210856 EM64L-G09RevD.01 20-Nov-2017 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 670.9216100000004 0 1 AuxInfo=1/0/N:26,24,25,9,22,23,10,8,13,20,18,14,15,19,17,12,16,11,21,3,2,1,7,4,5,6/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42IIIO1OO1NCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s4s7s10;;s13;s13;s1s11s15;s2s11;s14;s3s15;s17s19;s5s6s14;s18;s18;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s13;s13;s14;s20;s22;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19915.inp" -scrdir="/scratch/" chk=000210856.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 000210856 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 42 127 127 127 16 16 16 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 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 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 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 13 14 14 14 15 15 17 18 18 19 20 22 22 23 23 24 24 25 25 26 16 17 19 12 21 42 21 8 11 12 9 27 28 10 29 30 12 31 32 16 17 14 15 33 34 18 21 35 16 19 20 22 23 20 36 24 37 25 38 26 39 26 40 41 2.1183 2.1078 2.108 1.2076 1.3772 0.9946 1.2063 1.4938 1.4303 1.4154 1.5456 1.1114 1.1098 1.5372 1.1043 1.104 1.5187 1.1067 1.1067 1.4098 1.4066 1.5426 1.5023 1.1193 1.1162 1.5134 1.5198 1.1287 1.4053 1.4041 1.3934 1.4029 1.4022 1.3937 1.0987 1.3966 1.0931 1.3979 1.0896 1.3989 1.0892 1.3982 1.0886 1.0884 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 8 8 11 7 7 7 9 9 27 8 8 8 10 10 29 9 9 9 12 12 31 7 7 16 4 4 7 14 14 14 15 15 33 13 13 13 18 18 21 13 13 16 1 1 11 2 2 11 14 14 22 3 3 15 17 17 19 5 5 6 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 11 12 12 9 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 16 17 17 7 10 10 15 33 34 33 34 34 18 21 35 21 35 35 16 19 19 11 15 15 11 20 20 22 23 23 15 20 20 19 36 36 6 14 14 24 37 37 25 38 38 26 39 39 26 40 40 25 41 41 112.8315 120.577 113.8085 125.3564 104.4687 110.03 110.2861 111.8745 111.9049 108.2533 106.9626 110.7174 110.7969 110.9116 110.9909 106.5148 107.2088 112.1426 112.1543 109.6836 109.4989 106.1454 120.9788 120.1443 118.8767 124.1073 128.3378 107.537 112.2235 109.1077 110.2712 110.0397 111.4749 103.3417 110.7308 109.88 108.9031 110.2133 109.2938 107.7558 121.2619 121.1063 117.631 118.9572 119.5064 121.5358 123.5493 116.0277 120.4165 120.8028 119.3747 119.8154 122.5387 115.5546 121.9068 119.6168 120.0991 120.2833 119.9713 108.7938 131.2287 119.9929 119.8686 120.126 119.9295 120.3046 119.7658 120.1802 119.7818 120.0378 120.2177 119.8161 119.9661 119.8628 120.048 120.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D112 D113 D114 D115 42 42 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 7 7 17 17 7 7 16 16 15 15 15 33 33 33 34 34 34 14 14 33 33 34 34 13 13 21 21 35 35 13 13 18 18 35 35 13 13 19 19 13 13 16 16 2 2 11 11 14 14 23 23 14 14 22 22 3 3 15 15 18 18 37 37 18 18 38 38 22 22 39 39 23 23 40 40 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 21 21 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 6 14 9 27 28 9 27 28 16 17 16 17 4 10 4 10 10 29 30 10 29 30 10 29 30 12 31 32 12 31 32 12 31 32 4 7 4 7 4 7 1 15 1 15 2 20 2 20 18 21 35 18 21 35 18 21 35 16 19 16 19 16 19 22 23 22 23 22 23 5 6 5 6 5 6 1 11 1 11 3 20 3 20 19 36 19 36 24 37 24 37 25 38 25 38 17 36 17 36 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 41 3.9815 -176.8278 -175.7233 64.0368 -55.3159 -1.2543 -121.4942 119.153 98.5477 -81.58 -75.2451 104.6272 179.7489 1.179 -6.0909 175.3392 0.7995 -120.1526 121.8946 119.797 -1.1551 -119.1079 -118.5202 120.5277 2.5749 -0.1608 -120.6064 120.064 120.6679 0.2223 -119.1073 -121.1328 118.4216 -0.908 -179.0782 -0.5879 -57.0821 121.4082 59.02 -122.4897 -2.0157 178.2731 178.1104 -1.6008 0.1978 -178.8412 -179.9272 1.0338 151.984 -86.0304 31.7832 29.7558 151.7413 -90.4451 -83.0923 38.8932 156.7069 -83.0838 97.2619 38.6133 -141.041 152.6582 -26.9962 69.48 -109.5514 -52.31 128.6586 -170.5526 10.416 106.4533 -74.4789 -131.2536 47.8142 -12.0702 166.9976 1.8346 -178.4557 -178.4995 1.2102 -0.6155 179.4028 179.718 -0.2637 -179.2312 0.4392 -0.1224 179.548 -178.6901 2.5904 0.3371 -178.3825 178.6715 -1.268 -0.3696 179.6908 179.7463 0.0765 -0.2709 -179.9407 -0.0186 -179.8527 178.6977 -1.1365 0.084 -179.9997 -179.9761 -0.0598 -0.2676 179.9219 179.5661 -0.2444 0.2348 -179.9548 -179.6813 0.1291 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 245 252 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 42 42 42 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= 17205 NPrTT= 86040 LenC2= 14808 LenP2D= 46016. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 295 RedAO= T EigKep= 3.87D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 245 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00190 0.00198 0.00437 0.00631 0.00819 0.01029 0.01377 0.01511 0.01609 0.01776 0.01845 0.01895 0.01959 0.02024 0.02065 0.02080 0.02093 0.02105 0.02111 0.02112 0.02115 0.02119 0.02151 0.02183 0.02527 0.02666 0.03185 0.03693 0.03857 0.04155 0.04654 0.04883 0.05078 0.05165 0.05262 0.05528 0.05647 0.06104 0.06705 0.06918 0.07344 0.08125 0.08650 0.09584 0.10026 0.10899 0.13427 0.13537 0.13776 0.13967 0.15590 0.15899 0.15983 0.15996 0.16000 0.16000 0.16012 0.16531 0.20423 0.20597 0.21481 0.21853 0.21991 0.22014 0.23003 0.23491 0.23656 0.23964 0.24633 0.24924 0.25001 0.25022 0.25058 0.25296 0.25408 0.26521 0.27445 0.27706 0.29023 0.29627 0.30631 0.30782 0.31172 0.31624 0.31685 0.32132 0.32235 0.32447 0.32644 0.32868 0.33075 0.33194 0.33362 0.33845 0.34488 0.34845 0.34910 0.34976 0.35007 0.35796 0.40047 0.40403 0.41273 0.41644 0.41724 0.42938 0.44419 0.45184 0.45649 0.45859 0.46021 0.46288 0.47115 0.48537 0.49121 0.49256 0.58552 0.88379 1.01556 RFO step: Lambda=-3.03996973D-08. 1 2 0.00083833 0.00000031 0.00000020 0.00000003 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 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 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 D112 D113 D114 D115 4.08587 4.05490 4.08182 2.37317 2.65102 1.88361 2.36210 2.80795 2.69231 2.66275 2.93840 2.08660 2.09399 2.92621 2.08633 2.08267 2.90077 2.08113 2.09205 2.69044 2.68238 2.97350 2.87310 2.08937 2.08315 2.89886 2.88246 2.08111 2.69784 2.69680 2.65675 2.68127 2.67844 2.66732 2.06180 2.66855 2.07030 2.67056 2.07335 2.67299 2.07074 2.67116 2.07060 2.07062 1.90379 2.14292 1.98532 2.15481 1.79635 1.92734 1.92502 1.96259 1.95605 1.89532 1.82218 1.90882 1.94899 1.91800 1.97507 1.88975 1.82978 1.99173 1.95865 1.91906 1.88385 1.87807 2.12986 2.10332 2.04984 2.18665 2.23326 1.86304 2.00502 1.85444 1.88708 1.91729 1.92155 1.87303 1.90940 1.93829 1.89795 1.95277 1.89792 1.86595 2.12996 2.13627 2.01677 2.02193 2.10157 2.15904 2.10180 2.06565 2.11542 2.12172 2.08158 2.07870 2.14046 2.00297 2.13903 2.08503 2.09747 2.10056 2.12350 1.93526 2.22442 2.09875 2.08764 2.09659 2.10501 2.08584 2.09233 2.10139 2.08833 2.09346 2.09528 2.09149 2.09642 2.08722 2.09822 2.09774 -0.00930 3.13455 2.87568 0.77720 -1.31780 -0.28245 -2.38093 1.80726 1.64268 -1.51910 -1.48077 1.64064 -3.12500 -0.00504 -0.00007 3.11988 0.44411 -1.60768 2.58420 2.51815 0.46636 -1.62495 -1.62400 2.60739 0.51609 -0.45670 -2.55736 1.58354 1.58878 -0.51189 -2.65417 -2.57965 1.60287 -0.53941 -2.86995 0.29404 -0.72169 2.44230 1.32231 -1.79689 0.03271 3.13591 -3.08929 0.01391 0.01273 -3.10101 3.13504 0.02130 3.06657 -1.05259 0.99597 0.94293 3.10696 -1.12767 -1.06311 1.10092 -3.13370 -1.28911 1.87412 0.80001 -2.31995 2.85906 -0.26090 1.25053 -1.83828 -0.90498 2.28940 -2.96205 0.23233 2.06107 -1.07810 -2.08298 1.06103 -0.00690 3.13711 -0.06765 3.11401 3.05369 -0.04783 0.07221 -3.11226 -3.04905 0.04967 -3.13370 -0.00951 -0.01940 3.10479 -3.08821 0.07506 0.00069 -3.11924 3.08621 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0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00008 -0.00032 -0.00028 -0.00032 -0.00036 -0.00032 -0.00036 -0.00016 -0.00013 -0.00011 -0.00009 0.00042 0.00009 0.00038 0.00005 0.00049 0.00052 0.00041 0.00040 0.00043 0.00032 0.00040 0.00044 0.00033 -0.00044 -0.00032 -0.00053 -0.00047 -0.00035 -0.00055 -0.00036 -0.00024 -0.00045 -0.00012 0.00022 -0.00022 0.00012 -0.00014 0.00020 0.00009 0.00001 0.00006 -0.00001 0.00013 0.00000 0.00016 0.00003 0.00048 0.00023 0.00027 0.00049 0.00024 0.00028 0.00049 0.00024 0.00028 -0.00001 0.00021 0.00009 0.00031 -0.00010 0.00012 -0.00080 -0.00100 -0.00069 -0.00088 -0.00048 -0.00068 0.00113 0.00104 0.00107 0.00099 0.00093 0.00085 0.00013 0.00021 -0.00008 0.00000 -0.00026 -0.00021 -0.00005 0.00000 -0.00016 -0.00005 -0.00003 0.00008 -0.00012 -0.00011 0.00008 0.00009 0.00012 0.00015 -0.00008 -0.00005 0.00006 -0.00005 0.00001 -0.00010 -0.00004 0.00003 -0.00006 0.00001 0.00004 0.00007 0.00001 0.00004 0.00000 0.00005 -0.00007 -0.00002 0.00000 -0.00005 -0.00003 -0.00008 4.08582 4.05491 4.08183 2.37317 2.65098 1.88362 2.36213 2.80798 2.69231 2.66272 2.93843 2.08656 2.09403 2.92624 2.08636 2.08262 2.90079 2.08109 2.09210 2.69048 2.68230 2.97340 2.87315 2.08939 2.08316 2.89883 2.88250 2.08110 2.69783 2.69682 2.65677 2.68128 2.67843 2.66732 2.06180 2.66852 2.07032 2.67058 2.07334 2.67299 2.07074 2.67115 2.07060 2.07061 1.90378 2.14287 1.98531 2.15488 1.79623 1.92731 1.92515 1.96262 1.95605 1.89530 1.82217 1.90882 1.94895 1.91798 1.97503 1.88986 1.82964 1.99173 1.95874 1.91905 1.88381 1.87817 2.12991 2.10325 2.04986 2.18666 2.23322 1.86307 2.00514 1.85452 1.88714 1.91718 1.92146 1.87297 1.90951 1.93828 1.89815 1.95252 1.89795 1.86589 2.12993 2.13631 2.01676 2.02196 2.10155 2.15903 2.10183 2.06560 2.11543 2.12167 2.08164 2.07870 2.14055 2.00288 2.13904 2.08502 2.09748 2.10055 2.12352 1.93528 2.22438 2.09875 2.08760 2.09663 2.10501 2.08588 2.09229 2.10140 2.08833 2.09346 2.09528 2.09147 2.09644 2.08722 2.09819 2.09777 -0.00931 3.13447 2.87535 0.77693 -1.31812 -0.28281 -2.38124 1.80690 1.64252 -1.51923 -1.48088 1.64055 -3.12458 -0.00495 0.00031 3.11993 0.44460 -1.60716 2.58461 2.51855 0.46679 -1.62462 -1.62360 2.60782 0.51641 -0.45714 -2.55768 1.58302 1.58831 -0.51223 -2.65472 -2.58002 1.60263 -0.53986 -2.87007 0.29426 -0.72191 2.44242 1.32217 -1.79668 0.03280 3.13592 -3.08923 0.01390 0.01286 -3.10100 3.13520 0.02133 3.06705 -1.05236 0.99624 0.94342 3.10720 -1.12739 -1.06262 1.10116 -3.13342 -1.28912 1.87433 0.80010 -2.31963 2.85895 -0.26078 1.24973 -1.83928 -0.90566 2.28851 -2.96253 0.23165 2.06220 -1.07706 -2.08191 1.06202 -0.00598 3.13796 -0.06752 3.11422 3.05361 -0.04783 0.07196 -3.11246 -3.04910 0.04967 -3.13386 -0.00956 -0.01944 3.10487 -3.08833 0.07495 0.00076 -3.11914 3.08633 -0.05189 -0.00399 3.14098 3.08380 -0.04048 -0.01809 3.14082 0.00387 -3.13697 3.12367 -0.01718 0.00259 -3.14056 3.14079 -0.00236 -0.00528 3.13844 3.13556 -0.00391 0.00206 3.14152 -3.13797 0.00149 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.003540 0.000838 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.338568e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 13 13 13 13 14 14 14 15 15 17 18 18 19 20 22 22 23 23 24 24 25 25 26 16 17 19 12 21 42 21 8 11 12 9 27 28 10 29 30 12 31 32 16 17 14 15 33 34 18 21 35 16 19 20 22 23 20 36 24 37 25 38 26 39 26 40 41 2.1621 2.1458 2.16 1.2558 1.4029 0.9968 1.25 1.4859 1.4247 1.4091 1.5549 1.1042 1.1081 1.5485 1.104 1.1021 1.535 1.1013 1.1071 1.4237 1.4195 1.5735 1.5204 1.1056 1.1024 1.534 1.5253 1.1013 1.4276 1.4271 1.4059 1.4189 1.4174 1.4115 1.0911 1.4121 1.0956 1.4132 1.0972 1.4145 1.0958 1.4135 1.0957 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 21 8 8 11 7 7 7 9 9 27 8 8 8 10 10 29 9 9 9 12 12 31 7 7 16 4 4 7 14 14 14 15 15 33 13 13 13 18 18 21 13 13 16 1 1 11 2 2 11 14 14 22 3 3 15 17 17 19 5 5 6 18 18 24 18 18 25 22 22 26 23 23 26 24 24 25 5 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 42 11 12 12 9 27 28 27 28 28 10 29 30 29 30 30 12 31 32 31 32 32 16 17 17 7 10 10 15 33 34 33 34 34 18 21 35 21 35 35 16 19 19 11 15 15 11 20 20 22 23 23 15 20 20 19 36 36 6 14 14 24 37 37 25 38 38 26 39 39 26 40 40 25 41 41 109.0794 122.7805 113.7507 123.4616 102.9236 110.4282 110.2953 112.4482 112.0732 108.594 104.4032 109.3675 111.6689 109.8936 113.1633 108.2745 104.8386 114.118 112.2223 109.9542 107.9366 107.6054 122.032 120.5111 117.4472 125.2857 127.9566 106.7444 114.879 106.2518 108.1216 109.8529 110.0969 107.3166 109.4006 111.0559 108.7443 111.8855 108.7427 106.9109 122.0379 122.3991 115.5523 115.8483 120.4112 123.7039 120.424 118.353 121.2044 121.5658 119.2656 119.1007 122.6395 114.7618 122.5575 119.4634 120.1761 120.353 121.6677 110.8821 127.4501 120.2495 119.6131 120.1257 120.6082 119.51 119.8815 120.401 119.6523 119.9467 120.0507 119.8335 120.1158 119.589 120.219 120.1919 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D111 D112 D113 D114 42 42 11 11 11 12 12 12 8 8 12 12 8 8 11 11 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 9 9 31 31 32 32 7 7 17 17 7 7 16 16 15 15 15 33 33 33 34 34 34 14 14 33 33 34 34 13 13 21 21 35 35 13 13 18 18 35 35 13 13 19 19 13 13 16 16 2 2 11 11 14 14 23 23 14 14 22 22 3 3 15 15 18 18 37 37 18 18 38 38 22 22 39 39 23 23 40 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 21 21 8 8 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 18 18 21 21 21 21 21 21 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 6 14 9 27 28 9 27 28 16 17 16 17 4 10 4 10 10 29 30 10 29 30 10 29 30 12 31 32 12 31 32 12 31 32 4 7 4 7 4 7 1 15 1 15 2 20 2 20 18 21 35 18 21 35 18 21 35 16 19 16 19 16 19 22 23 22 23 22 23 5 6 5 6 5 6 1 11 1 11 3 20 3 20 19 36 19 36 24 37 24 37 25 38 25 38 17 36 17 36 26 39 26 39 26 40 26 40 25 41 25 41 24 41 24 -0.5329 179.5965 164.7641 44.5303 -75.5043 -16.1833 -136.4171 103.5483 94.1188 -87.0378 -84.8418 94.0017 -179.0494 -0.2891 -0.0042 178.7562 25.4457 -92.1135 148.0638 144.2794 26.7202 -93.1025 -93.0485 149.3922 29.5695 -26.1667 -146.5259 90.7304 91.0301 -29.329 -152.0728 -147.8031 91.8377 -30.9061 -164.436 16.8474 -41.3499 139.9335 75.7626 -102.954 1.8741 179.6742 -177.0031 0.797 0.7295 -177.6746 179.6246 1.2206 175.7014 -60.3088 57.065 54.0256 178.0154 -64.6107 -60.9115 63.0783 -179.5478 -73.8605 107.3792 45.837 -132.9233 163.812 -14.9483 71.6498 -105.3259 -51.8515 131.1727 -169.7128 13.3114 118.0906 -61.7707 -119.3461 60.7925 -0.3955 179.7431 -3.876 178.4197 174.9638 -2.7405 4.1375 -178.3191 -174.6977 2.8457 -179.548 -0.5449 -1.1118 177.8913 -176.9413 4.3003 0.0393 -178.719 176.8268 -2.9814 -0.2242 179.9676 176.6849 -2.3165 -1.0371 179.9615 0.2243 -179.7367 178.9762 -0.9847 0.1463 -179.945 179.9538 -0.1375 -0.3027 179.8167 179.6581 -0.2225 0.1178 179.9985 -179.7907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 670.9216100000004 AuxInfo=1/0/N:26,24,25,9,22,23,10,8,13,20,18,14,15,19,17,12,16,11,21,3,2,1,7,4,5,6/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42IIIO1OO1NCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s4s7s10;;s13;s13;s1s11s15;s2s11;s14;s3s15;s17s19;s5s6s14;s18;s18;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s13;s13;s14;s20;s22;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.148590 0.000000 6.141389 5.903315 0.000000 3.753740 4.516895 7.089131 0.000000 5.336628 6.970613 3.696104 7.842364 0.000000 6.088261 8.360878 3.509365 8.656133 2.238738 0.000000 3.233463 3.330586 6.328780 2.319139 6.335099 7.652569 0.000000 3.917801 3.737213 7.215409 3.586998 6.599476 8.232106 1.493819 0.000000 4.597208 4.706532 8.621705 3.639609 8.048303 9.609102 2.402977 1.545649 0.000000 4.397104 4.892584 8.616797 2.457618 8.530208 9.807965 2.367560 2.477566 1.537188 0.000000 3.060451 3.114231 4.899325 2.927227 5.185142 6.387959 1.430344 2.539924 3.772503 3.757556 0.000000 3.551186 4.109802 7.233224 1.207557 7.521160 8.621461 1.415408 2.437608 2.459846 1.518721 2.528296 0.000000 3.276632 6.430747 3.350299 5.582882 3.326632 3.207114 5.004983 5.915913 7.101366 6.976568 3.836363 5.701344 0.000000 3.646633 7.176961 4.021661 6.622533 2.356962 2.486282 5.646831 6.226669 7.462150 7.602503 4.585028 6.513898 1.542642 0.000000 3.064947 4.929351 3.098311 4.590290 3.525468 4.113538 3.764978 4.730477 6.001296 5.926753 2.456581 4.605617 1.502307 2.527793 0.000000 2.118253 4.418705 4.394015 3.472152 4.383394 5.314905 2.471723 3.475591 4.646518 4.556628 1.409830 3.306629 2.534327 3.315643 1.405256 0.000000 4.383691 2.107814 4.317599 3.779564 5.229674 6.453901 2.458671 3.326528 4.621659 4.692005 1.406591 3.501101 4.326733 5.122866 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0.9005 0.9391 4.3216 4.5132 -187.1745 -179.4587 -198.2135 -2.7740 18.4650 4.9902 1.1078 8.8235 -9.9313 -2.7740 18.4650 4.9902 -118.5011 169.1985 67.3669 -62.9220 110.5155 56.0207 -97.3350 36.0178 47.6868 28.0850 -11764.1484 -5287.7689 -1182.3087 30.2482 194.4550 235.2358 -207.4479 -231.7238 -210.0025 -2804.8539 -2318.7656 -1111.5213 -25.6847 -108.1643 111.1805 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 0 670.9216100000004 AuxInfo=1/0/N:26,24,25,9,22,23,10,8,13,20,18,14,15,19,17,12,16,11,21,3,2,1,7,4,5,6/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42IIIO1OO1NCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s4s7s10;;s13;s13;s1s11s15;s2s11;s14;s3s15;s17s19;s5s6s14;s18;s18;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s13;s13;s14;s20;s22;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.136303 0.000000 6.283135 6.035468 0.000000 3.871239 4.272966 7.047650 0.000000 4.789199 6.974145 5.007147 7.563108 0.000000 5.866548 7.634985 3.572932 8.319841 2.317677 0.000000 3.208486 3.288962 6.410895 2.367897 5.784282 6.972411 0.000000 3.855525 3.786979 7.364384 3.627353 5.819694 7.402977 1.485902 0.000000 4.834098 4.317392 8.683230 3.658996 7.356770 8.938417 2.378911 1.554937 0.000000 4.452987 4.680946 8.666451 2.510924 7.879906 9.235540 2.363905 2.452239 1.548483 0.000000 3.063669 3.115108 4.988830 2.924622 4.883951 5.746797 1.424707 2.555395 3.744459 3.744308 0.000000 3.618147 3.883345 7.242442 1.255828 7.039817 8.107378 1.409065 2.424851 2.443676 1.535020 2.495804 0.000000 3.379718 6.536628 3.450275 5.760047 3.521164 3.144709 5.069476 5.944314 7.285160 7.105731 3.906588 5.831897 0.000000 3.668849 7.324513 4.388270 6.758548 2.412491 2.491542 5.656146 6.187396 7.616993 7.659797 4.642579 6.588927 1.573506 0.000000 3.136571 5.016455 3.166595 4.683804 3.652408 3.695161 3.816863 4.777098 6.115078 6.009164 2.514127 4.677464 1.520379 2.607756 0.000000 2.162149 4.437953 4.463548 3.564964 4.094184 4.803386 2.491673 3.484292 4.758641 4.621219 1.423717 3.365401 2.579254 3.344194 1.427634 0.000000 4.403743 2.145761 4.380128 3.672282 5.232423 5.758731 2.469435 3.405879 4.497179 4.640008 1.419453 3.408490 4.391360 5.237232 2.871137 2.429982 0.000000 4.569290 8.806353 5.267504 7.878297 3.509742 3.129859 7.007741 7.557821 8.928487 8.862364 6.052695 7.813162 2.536273 1.534010 3.922904 4.682408 6.691673 0.000000 4.445519 4.409832 2.160008 5.113865 4.174916 3.813886 4.260050 5.233876 6.544379 6.539855 2.835698 5.155537 2.583262 3.633453 1.427084 2.415011 2.433294 4.926013 0.000000 4.963600 3.073450 3.035110 4.713231 4.936325 4.914410 3.761073 4.693357 5.879801 5.985153 2.461540 4.662282 3.888979 4.840407 2.489344 2.804856 1.405889 6.229325 1.411483 0.000000 4.773581 7.217265 4.063945 7.527531 1.402860 1.249971 6.096781 6.453115 7.979699 8.272749 4.992631 7.230701 2.554834 1.525331 3.099624 3.963872 5.272626 2.534603 3.620913 4.700800 0.000000 5.840481 9.571544 5.133223 8.877030 4.282555 3.098729 8.109842 8.745512 10.146372 10.062627 7.020656 8.914860 3.220451 2.577815 4.657933 5.679301 7.456668 1.418867 5.378280 6.757433 3.073570 0.000000 4.519791 9.582787 6.579849 8.136513 4.343777 4.455026 7.369703 7.832059 9.088729 8.946423 6.635353 8.047859 3.501686 2.547141 4.812449 5.253822 7.496012 1.417367 6.004611 7.239639 3.694745 2.445047 0.000000 6.833241 10.932314 6.352489 9.966268 5.545949 4.401784 9.342351 9.983736 11.340868 11.182380 8.308404 10.062601 4.475628 3.871014 5.965658 6.930159 8.803753 2.454798 6.720386 8.114499 4.426080 1.412135 2.819646 0.000000 5.747293 10.943196 7.570257 9.313072 5.597355 5.445527 8.709000 9.196087 10.407003 10.190682 7.986829 9.304045 4.683734 3.854134 6.088474 6.587497 8.838254 2.458822 7.232479 8.521265 4.881511 2.827082 1.413201 2.444034 0.000000 6.798743 11.562769 7.475567 10.167291 6.110200 5.427777 9.613399 10.189851 11.463802 11.245092 8.738886 10.241886 5.085556 4.375390 6.583238 7.326109 9.426246 2.842720 7.544657 8.910691 5.181320 2.452855 2.448634 1.414484 1.413517 0.000000 4.602054 3.323147 7.165922 4.386592 5.608351 7.194671 2.138325 1.104179 2.224467 3.369565 2.778849 3.258108 6.166908 6.343880 4.915577 3.818810 3.214809 7.795310 5.130712 4.432429 6.346873 8.906771 8.215119 10.207957 9.612533 10.529069 0.000000 3.374407 4.768850 7.561451 4.198304 5.319254 7.104497 2.139624 1.108093 2.222764 3.003486 2.978233 3.051928 5.710815 5.714441 4.764276 3.481650 4.040249 6.999679 5.458017 5.177451 6.045407 8.267375 7.137051 9.449236 8.480331 9.549072 1.796483 0.000000 5.743661 3.848041 8.895332 4.053394 7.906873 9.406311 2.893326 2.185256 1.104039 2.186358 4.131209 2.950368 7.901367 8.307389 6.610030 5.340163 4.555707 9.687240 6.818798 5.949249 8.539502 10.843522 9.958131 12.089022 11.303166 12.303163 2.390747 3.073140 0.000000 5.269692 5.323268 9.556607 4.577146 7.718809 9.488317 3.305677 2.213143 1.102103 2.225986 4.641679 3.378492 7.940918 8.099626 6.879050 5.508086 5.473607 9.351700 7.413068 6.827092 8.463705 10.632896 9.387908 11.784564 10.676664 11.809971 2.807976 2.435208 1.787908 0.000000 5.426713 4.924877 9.325336 2.777241 8.902882 10.171938 3.224557 3.390212 2.237026 1.101289 4.531981 2.173236 7.979831 8.642305 6.836888 5.498711 5.234944 9.841733 7.249940 6.579810 9.255631 11.005621 9.942310 12.120843 11.165061 12.198161 4.162840 4.053683 2.430073 2.831429 0.000000 4.179058 5.689365 9.139583 2.930993 8.017510 9.446487 2.962146 2.983117 2.218125 1.107066 4.275153 2.151412 7.186332 7.644476 6.277645 4.865100 5.373069 8.718951 7.013499 6.651915 8.402542 9.980096 8.629034 11.010464 9.803601 10.935689 4.028112 3.153734 3.081736 2.461371 1.782119 0.000000 2.981765 7.002930 4.293983 5.495883 4.361924 4.140179 5.165627 6.126942 7.333948 6.950528 4.183010 5.698327 1.105648 2.161515 2.162353 2.798545 4.884739 2.672053 3.364284 4.570343 3.476018 3.456745 3.251737 4.483494 4.328597 4.851456 6.532185 5.849524 8.036712 7.961893 7.798575 6.897881 0.000000 4.443992 6.990755 2.787553 6.483319 4.020478 2.937554 5.933899 6.873801 8.217173 8.019135 4.667752 6.669620 1.102358 2.184064 2.162989 3.464043 4.886489 2.757243 2.684979 4.091363 2.801197 2.918991 3.927986 4.145825 4.909962 5.002097 7.016072 6.719372 8.760804 8.926912 8.839064 8.158725 1.778544 0.000000 2.949196 7.156809 5.194693 6.363715 2.359775 3.312995 5.111631 5.478432 6.873353 6.966641 4.319886 6.050495 2.191443 1.101275 2.831170 3.071429 5.147101 2.156768 4.034099 5.045732 2.125253 3.456912 2.601366 4.609500 4.011923 4.835685 5.718484 4.871490 7.641586 7.254984 7.996496 6.868175 2.503676 3.086167 0.000000 6.053537 3.119977 3.044007 5.483248 5.632998 5.377570 4.636829 5.496010 6.597574 6.759619 3.447754 5.477249 4.759338 5.699912 3.472090 3.895713 2.170022 7.046219 2.176948 1.091058 5.378729 7.425705 8.144883 8.776097 9.393302 9.677263 5.097328 6.072187 6.510783 7.568855 7.251807 7.516010 5.492001 4.774446 6.000729 0.000000 6.237854 9.225943 4.327427 8.956376 4.187836 2.467657 8.140203 8.815156 10.259554 10.231807 6.932613 9.009668 3.201607 2.787160 4.484607 5.684886 7.160358 2.179372 4.923630 6.293386 2.852555 1.095557 3.437969 2.178834 3.922514 3.445081 8.865494 8.443822 10.864108 10.819454 11.145637 10.266110 3.702241 2.616787 3.826429 6.834280 0.000000 3.809164 9.239355 6.981690 7.590739 4.306207 4.932805 6.766791 7.122461 8.307036 8.174990 6.213239 7.407777 3.679737 2.735359 4.756750 4.894759 7.225121 2.178237 6.067644 7.175799 3.954924 3.439105 1.097171 3.916817 2.178505 3.441844 7.583367 6.349638 9.229855 8.525978 9.189803 7.782347 3.341788 4.364277 2.330819 8.154193 4.344147 0.000000 7.822291 11.598117 6.593066 10.793087 6.294319 4.841320 10.215548 10.900766 12.278235 12.116690 9.110967 10.941474 5.227697 4.749373 6.685009 7.761205 9.489137 3.444888 7.277587 8.678555 5.113670 2.173932 3.915421 1.095787 3.437914 2.179218 11.077522 10.413848 12.986653 12.761390 13.033621 11.987197 5.300560 4.706341 5.580733 9.242033 2.504176 5.012591 0.000000 6.070800 11.613131 8.577887 9.696792 6.373111 6.457472 9.163296 9.586573 10.703723 10.442762 8.581144 9.670816 5.539814 4.722805 6.876216 7.207915 9.542868 3.448599 8.100898 9.343232 5.802492 3.922786 2.176784 3.439145 1.095714 2.180103 10.082875 8.803609 11.657060 10.887303 11.411312 9.947682 5.063575 5.867551 4.686291 10.261521 5.018203 2.504918 4.346429 0.000000 7.765952 12.635207 8.428038 11.117848 7.162160 6.430640 10.650212 11.232056 12.476724 12.216310 9.797776 11.230022 6.137026 5.470959 7.643479 8.379861 10.495382 3.938441 8.591648 9.967702 6.247654 3.445551 3.442551 2.182087 2.180925 1.095722 11.597011 10.572133 13.336468 12.800489 13.157936 11.861876 5.845313 6.003556 5.909537 10.719782 4.349988 4.347948 2.512983 2.514327 0.000000 5.710974 7.160608 5.156491 8.247280 0.996765 2.388035 6.365835 6.310679 7.851892 8.500938 5.445807 7.684404 4.294854 3.281317 4.316656 4.823219 5.585141 4.283029 4.561300 5.194943 1.968684 4.842581 5.190811 6.082020 6.366678 6.754342 5.936507 5.882184 8.302235 8.210409 9.499995 8.719457 5.221784 4.637734 3.349583 5.733698 4.586450 5.228484 6.717432 7.169772 7.775247 0.000000 0.1250057 0.0700313 0.0493934 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 289 289 289 290 290 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17205 NPrTT= 86040 LenC2= 14685 LenP2D= 45502. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 295 RedAO= T EigKep= 4.33D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 288 288 288 288 288 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1046.57353271582 -1046.10841925129 0.465113464533 -1046.64871822273 -0.540298971442 -1046.89033532411 -0.241617101377 -1046.96496864690 -0.074633322791 -1046.99561283107 -0.030644184172 -1046.99842212413 -0.002809293058 -1046.99902074396 -0.000598619829 -1046.99907912735 -0.000058383392 -1046.99908433239 -0.000005205042 -1046.99908562204 -0.000001289648 -1046.99908582922 -0.000000207185 -1046.99908584451 -0.000000015286 -1046.99908584884 -0.000000004329 -1046.99908584961 -0.000000000777 -1046.99908584975 -0.000000000134 -1046.99908584972 0.000000000025 -1046.99908584973 -0.000000000007 -1046.99908585 18 1.019119282927e+03 -6.682983837900e+03 2.488301519635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 283249 IEndB= 283249 NGot= 939524096 MDV= 939344808 LenX= 939344808 LenY= 939257342 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. 3.54291487e-01 3.69481949e-01 1.70025727e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 53 53 53 8 8 8 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 0.002073355 0.010841608 0.000800827 0.012113819 0.000709553 0.001798694 -0.006921098 -0.013329025 -0.005885639 -0.009261966 -0.000741571 -0.073165889 0.019967602 -0.001812840 0.023088259 -0.051029113 -0.030496344 -0.035478260 0.000838825 0.003504463 0.015112697 -0.005167675 -0.008213446 -0.001312038 0.006413946 0.005943238 0.008687910 0.007512020 0.009792037 -0.000360909 0.018080934 0.014887418 0.002917530 0.004094079 -0.007827732 0.061595847 -0.003092148 0.004968331 -0.024862515 0.000352298 0.008596168 0.012776812 -0.014394279 -0.000782971 -0.008182933 0.003216587 -0.001286304 0.000119270 -0.001112285 -0.002302331 -0.000861546 0.005041195 -0.004076109 0.004447048 0.003354332 -0.002791887 0.000087358 0.004859182 -0.017039696 0.000627491 0.037101241 0.025428710 0.029472853 -0.001386180 -0.008359540 -0.006654204 0.002880977 0.002378491 0.003817494 -0.007117090 -0.002314069 -0.006199014 0.000262320 0.009476762 0.004405668 -0.007909626 0.006945575 -0.001955397 -0.002410269 0.002791580 -0.001119237 0.001087449 -0.001285278 -0.001802975 -0.001155066 -0.000701576 -0.000210881 -0.000606051 -0.001277177 -0.000140629 -0.002467095 -0.001167700 -0.001687308 -0.000848669 -0.002190430 -0.001771925 0.001220515 -0.005122174 0.008457297 0.003266146 0.002049935 0.006397588 -0.009892389 -0.006649799 -0.011262162 -0.001254967 0.004523015 0.000062727 -0.000260046 -0.000504497 -0.000307091 0.003077291 -0.000107132 0.002620459 -0.003420364 -0.001011668 -0.002634357 -0.000024662 0.004552364 0.002226157 -0.003717163 0.003442862 -0.000767432 -0.003365911 0.000559185 -0.002897646 0.073165889 0.013304485 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1047.02052590376 -1047.02055460454 -0.000028700772 -1047.02055386347 0.000000741067 -1047.02055478921 -0.000000925745 -1047.02055483955 -0.000000050333 -1047.02055484981 -0.000000010262 -1047.02055485094 -0.000000001130 -1047.02055485094 0.000000000005 -1047.02055485096 -0.000000000021 -1047.02055485 9 1.018062452251e+03 -6.630274992464e+03 2.462554055912e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 283249 IEndB= 283249 NGot= 939524096 MDV= 939344808 LenX= 939344808 LenY= 939257342 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. (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 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 -18.819079 -18.774973 -18.737649 -14.044552 -10.044882 -10.003551 -9.985076 -9.983592 -9.981278 -9.980685 -9.960635 -9.950256 -9.944721 -9.939471 -9.927309 -9.926417 -9.918180 -9.913799 -9.912111 -9.911682 -9.910897 -9.910221 -9.906714 -1.024601 -0.954137 -0.944426 -0.884719 -0.824692 -0.789514 -0.761670 -0.748352 -0.728134 -0.706717 -0.679244 -0.676293 -0.660511 -0.656973 -0.652977 -0.645123 -0.619706 -0.574721 -0.569869 -0.558984 -0.553935 -0.551762 -0.524383 -0.511635 -0.481182 -0.468968 -0.459923 -0.455159 -0.444592 -0.435996 -0.425667 -0.419407 -0.409547 -0.399836 -0.397487 -0.395932 -0.391034 -0.385078 -0.380554 -0.376479 -0.370290 -0.363973 -0.355255 -0.353791 -0.346718 -0.340550 -0.335975 -0.332909 -0.329794 -0.328525 -0.322066 -0.307187 -0.305013 -0.299849 -0.291760 -0.286463 -0.282553 -0.253161 -0.251467 -0.246776 -0.244779 -0.237488 -0.230560 -0.229625 -0.226743 -0.223753 -0.218922 -0.204798 -0.109794 -0.079257 -0.077605 -0.068205 -0.067123 -0.064067 -0.042855 -0.038485 -0.026766 0.016168 0.019517 0.024399 0.032732 0.034771 0.039709 0.045594 0.047081 0.050569 0.054449 0.061125 0.076117 0.090280 0.092804 0.105729 0.111940 0.114956 0.119688 0.123509 0.128507 0.132141 0.136653 0.140811 0.142137 0.146316 0.154520 0.159601 0.163522 0.168234 0.169869 0.176359 0.182583 0.193593 0.196080 0.198619 0.206808 0.211256 0.214111 0.215860 0.221313 0.226965 0.236146 0.241268 0.249295 0.256345 0.259864 0.271242 0.273877 0.278174 0.281833 0.284453 0.294546 0.295222 0.306001 0.314836 0.317791 0.322806 0.328195 0.331542 0.335687 0.337755 0.341599 0.346406 0.352593 0.357641 0.359959 0.367431 0.372801 0.377425 0.381419 0.391240 0.393820 0.400804 0.404159 0.407556 0.411285 0.416546 0.420451 0.422006 0.428072 0.432985 0.440205 0.446667 0.452188 0.455401 0.459115 0.462964 0.473934 0.480489 0.490467 0.493432 0.503716 0.508700 0.520625 0.521919 0.531168 0.546585 0.551696 0.570730 0.576358 0.602926 0.607490 0.617838 0.619465 0.627094 0.634999 0.652870 0.668100 0.675098 0.684301 0.692771 0.706164 0.724571 0.733695 0.764692 0.777816 0.778860 0.786514 0.802925 0.808315 0.819735 0.827399 0.839544 0.851796 0.863401 0.870147 0.880776 0.893046 0.911231 0.916151 0.932083 0.943062 0.945179 0.962399 0.972409 0.983602 0.985930 1.003982 1.012479 1.020521 1.031322 1.052304 1.059510 1.067114 1.074812 1.079535 1.095998 1.115161 1.117943 1.148819 1.167943 1.183896 1.191139 1.229613 1.241575 1.257920 1.281775 1.286894 1.299806 1.343264 1.352028 1.365669 1.393860 1.436996 1.508142 1.546307 1.624303 1.715589 1.719306 13.094228 13.824693 14.235268 22.256868 22.338805 22.437085 22.449579 22.513549 22.541015 22.550579 22.553521 22.556830 22.600242 22.630881 22.643422 22.653835 22.668972 22.673037 22.679917 22.697140 22.776813 22.787775 31.549560 41.452619 41.540945 41.569952 29.115953 29.116695 29.117088 22.044855 15.956717 15.957571 15.955532 15.955613 15.956565 15.955907 15.955055 15.958594 15.953571 15.955584 15.955753 15.955250 15.957773 15.955891 15.954649 15.955698 15.956095 15.955780 15.954219 2.510795 2.402234 2.856834 2.061558 1.493504 1.470079 1.454017 1.435509 1.440460 1.356856 1.582986 1.327183 1.606979 0.591067 1.358428 1.026757 1.431042 1.444247 1.629679 1.401917 1.413091 1.430188 1.554322 1.498553 1.236319 1.118452 1.324215 1.370893 1.301236 1.232486 1.384711 1.893476 1.522368 1.508776 1.336518 1.147082 1.379050 1.077138 1.294345 1.250621 1.377814 1.465422 1.494062 1.413054 1.506132 1.982129 1.455172 1.207157 1.257465 1.211695 1.081024 1.471415 1.349544 1.288489 1.250411 1.029634 2.099531 0.681994 0.838509 0.942120 0.860534 1.416872 1.176372 1.142020 1.091781 1.116678 1.814707 2.297111 1.248390 1.565570 1.439974 1.296270 1.300012 2.124522 1.380157 1.614094 2.096057 0.731617 0.477469 0.441352 0.493103 0.689268 0.494217 0.415669 0.775335 0.430756 0.972820 0.690588 1.351694 1.653030 1.183554 1.218211 1.211198 1.737957 1.547463 1.267466 1.074095 1.537581 1.319393 1.408968 1.254807 1.270999 1.376553 1.393870 1.374636 1.474171 1.510458 1.421880 1.443983 1.654744 1.211683 1.196908 1.195111 1.375638 1.232162 1.306449 1.271137 1.320385 1.601001 1.497637 1.438661 1.346527 1.421723 1.470944 1.406876 1.369207 1.615503 1.430726 1.676499 1.384195 1.556998 1.752953 1.554430 1.721364 1.952443 1.793989 1.768389 1.559922 1.803176 2.110249 1.969516 2.043587 1.627855 2.060853 1.608862 2.043930 1.722384 1.702642 1.895642 2.135123 1.901690 2.106800 1.902553 1.902288 1.969507 2.238807 2.007652 1.837086 1.924342 1.860330 2.146175 1.859123 1.825572 1.965895 1.905350 2.128196 2.239655 2.090638 1.902150 1.824039 2.275710 2.085044 2.856847 2.503761 3.008897 2.336296 2.261675 2.231106 2.338120 3.053937 2.656650 2.351811 2.080789 2.014400 2.163403 1.986364 2.209280 2.433067 2.334881 2.365875 2.268201 1.811714 2.273030 1.883801 2.023370 2.259988 2.499372 2.772820 2.250146 2.305009 2.474311 2.655246 2.412532 2.406874 2.716588 2.877868 2.962724 2.842957 2.847709 2.550248 2.833402 2.776869 2.577055 2.957854 2.702636 2.522461 2.614740 2.850824 3.018222 2.920833 2.715909 2.887695 2.680596 2.690843 2.620689 2.610115 2.607629 2.860106 2.717858 2.686920 2.429636 2.673988 2.459149 2.457136 2.383357 2.708150 2.760182 2.656682 2.707996 2.924293 2.736520 3.090843 4.051808 4.765784 5.134546 5.242839 2.865791 2.960990 3.029950 57.402500 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.03829 0.96711 1.06526 0.71005 1.04913 0.80906 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0.81416 0.75562 0.53782 0.91057 0.90682 0.78402 0.13830 0.01626 0.20227 0.51461 0.23644 0.51417 0.24140 0.51397 0.24492 0.51341 0.25407 0.50925 0.23300 0.50772 0.24293 0.50677 0.20998 0.50875 0.22054 0.51122 0.21742 0.51113 0.21058 0.51136 0.21825 0.51571 0.25381 0.51582 0.25627 0.51600 0.25561 0.51569 0.25414 0.47256 0.14993 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 I I I O O O 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 0.112386 0.139401 0.147318 -0.217264 -0.413020 -0.226167 -0.318949 -0.386436 -0.436105 -0.509808 0.775025 0.182010 -0.695551 -0.308706 0.765686 -0.680653 -0.514336 0.495765 -0.619539 -0.097779 0.162633 -0.362928 -0.424676 -0.243033 -0.227567 -0.240258 0.248958 0.244428 0.241109 0.232512 0.257755 0.249354 0.283250 0.270707 0.271352 0.278293 0.270394 0.230480 0.227903 0.228383 0.230166 0.377508 0.00000 4.17259573e-02 3.16808225e-01 1.74386010e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1061 0.8052 4.4324 4.5062 -181.3026 -185.7858 -196.4772 -6.2220 22.6707 6.7814 6.5526 2.0694 -8.6220 -6.2220 22.6707 6.7814 -196.4801 141.7914 132.8157 -70.1312 71.3140 77.0882 -93.4468 5.3213 46.7208 24.8928 -12518.7688 -4585.6617 -1595.5365 118.4440 274.3640 216.8799 -353.7113 -294.1054 -484.3661 -2882.1835 -2641.6455 -1026.2512 -20.5778 -54.3931 154.6580 0 -1047.0205549 7.525E-9 1.845E-5 4.871719,1.5385312,-6.4102502,-4.6258695,16.8551063,5.0418039 C01 [X(C19H16I3N1O3)] 0.041726 0.3168082 1.7438601 @ -0.000002060 -0.000006526 0.000013947 0.000001288 -0.000003635 -0.000033622 -0.000001418 0.000007629 -0.000029643 -0.000010112 0.000034668 0.000005035 0.000003492 -0.000013904 -0.000014816 -0.000005855 -0.000030592 -0.000027331 0.000026852 0.000001789 -0.000039915 -0.000015300 -0.000026487 0.000015853 0.000011695 -0.000018152 0.000001707 0.000029761 0.000035765 0.000001203 0.000009506 -0.000034830 -0.000009677 0.000007807 -0.000038920 0.000023139 -0.000025040 0.000007795 0.000032315 0.000001552 0.000031025 -0.000033842 0.000010801 0.000011679 -0.000006160 -0.000022291 0.000014602 -0.000004511 0.000002601 0.000058883 -0.000009279 0.000012382 -0.000015121 0.000014542 -0.000000992 0.000016414 -0.000023840 -0.000003050 -0.000012577 -0.000044686 0.000005610 0.000010895 0.000009270 -0.000018521 0.000009107 0.000002671 0.000007595 -0.000006836 0.000034501 0.000007578 0.000009244 0.000013966 -0.000014065 0.000001058 0.000030629 0.000002356 0.000010676 0.000026897 -0.000001370 -0.000008224 -0.000016898 0.000000779 -0.000011897 0.000017488 0.000007847 -0.000023505 -0.000018239 -0.000007954 -0.000024841 -0.000009718 -0.000012620 -0.000008027 0.000010934 -0.000011438 0.000010517 0.000012650 0.000006157 0.000015807 -0.000001724 0.000004217 0.000018304 -0.000014255 -0.000003185 -0.000014658 0.000018737 -0.000002768 0.000010674 -0.000035691 0.000004617 0.000005316 -0.000002778 -0.000007313 -0.000006651 0.000024665 -0.000004698 0.000011962 0.000010923 0.000002497 -0.000001448 0.000039555 -0.000003582 0.000003630 0.000033429 0.000006642 -0.000030608 -0.000017433 670.9216100000004 AuxInfo=1/0/N:26,24,25,9,22,23,10,8,13,20,18,14,15,19,17,12,16,11,21,3,2,1,7,4,5,6/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42IIIO1OO1NCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s4s7s10;;s13;s13;s1s11s15;s2s11;s14;s3s15;s17s19;s5s6s14;s18;s18;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s13;s13;s14;s20;s22;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000210856 EM64L-G09RevD.01 20-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C19H16I3NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 670.9216100000004 0 1 AuxInfo=1/0/N:26,24,25,9,22,23,10,8,13,20,18,14,15,19,17,12,16,11,21,3,2,1,7,4,5,6/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42IIIO1OO1NCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s4s7s10;;s13;s13;s1s11s15;s2s11;s14;s3s15;s17s19;s5s6s14;s18;s18;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s13;s13;s14;s20;s22;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4305.inp" -scrdir="/scratch/" chk=000210856-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 000210856 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 42 127 127 127 16 16 16 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 1 126.9004000 126.9004000 126.9004000 15.9949146 15.9949146 15.9949146 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 5 5 5 0 0 0 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 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| 0.000532 0.000117 0.088026 0.026571 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -8.872952e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2102.6379079564 295 673 295 91 91 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 42 42 42 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 0 670.9216100000004 AuxInfo=1/0/N:26,24,25,9,22,23,10,8,13,20,18,14,15,19,17,12,16,11,21,3,2,1,7,4,5,6/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42IIIO1OO1NCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s4s7s10;;s13;s13;s1s11s15;s2s11;s14;s3s15;s17s19;s5s6s14;s18;s18;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s13;s13;s14;s20;s22;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.136304 0.000000 6.283136 6.035468 0.000000 3.871240 4.272967 7.047650 0.000000 4.789200 6.974145 5.007147 7.563109 0.000000 5.866547 7.634984 3.572932 8.319840 2.317677 0.000000 3.208487 3.288961 6.410895 2.367897 5.784283 6.972411 0.000000 3.855526 3.786979 7.364385 3.627353 5.819694 7.402977 1.485903 0.000000 4.834099 4.317391 8.683230 3.658996 7.356771 8.938416 2.378911 1.554936 0.000000 4.452987 4.680945 8.666451 2.510924 7.879906 9.235539 2.363905 2.452239 1.548484 0.000000 3.063670 3.115107 4.988830 2.924622 4.883951 5.746796 1.424706 2.555396 3.744459 3.744308 0.000000 3.618147 3.883345 7.242442 1.255829 7.039817 8.107378 1.409064 2.424851 2.443676 1.535020 2.495804 0.000000 3.379719 6.536628 3.450275 5.760047 3.521165 3.144709 5.069476 5.944315 7.285161 7.105731 3.906589 5.831898 0.000000 3.668849 7.324512 4.388269 6.758548 2.412492 2.491541 5.656146 6.187396 7.616993 7.659796 4.642579 6.588926 1.573505 0.000000 3.136572 5.016454 3.166594 4.683804 3.652408 3.695161 3.816863 4.777099 6.115078 6.009164 2.514127 4.677464 1.520379 2.607756 0.000000 2.162150 4.437953 4.463548 3.564965 4.094184 4.803385 2.491673 3.484293 4.758641 4.621219 1.423718 3.365401 2.579254 3.344193 1.427634 0.000000 4.403744 2.145760 4.380128 3.672282 5.232423 5.758731 2.469435 3.405880 4.497179 4.640008 1.419453 3.408490 4.391360 5.237232 2.871137 2.429982 0.000000 4.569290 8.806352 5.267504 7.878297 3.509742 3.129859 7.007741 7.557821 8.928487 8.862363 6.052695 7.813162 2.536273 1.534011 3.922904 4.682408 6.691673 0.000000 4.445520 4.409832 2.160008 5.113866 4.174917 3.813885 4.260050 5.233877 6.544380 6.539854 2.835698 5.155537 2.583262 3.633452 1.427084 2.415011 2.433295 4.926013 0.000000 4.963601 3.073450 3.035109 4.713232 4.936326 4.914410 3.761073 4.693358 5.879801 5.985153 2.461540 4.662282 3.888979 4.840406 2.489344 2.804856 1.405890 6.229325 1.411483 0.000000 4.773581 7.217264 4.063945 7.527531 1.402859 1.249971 6.096781 6.453115 7.979698 8.272749 4.992631 7.230701 2.554834 1.525332 3.099624 3.963871 5.272626 2.534604 3.620912 4.700800 0.000000 5.840481 9.571543 5.133222 8.877030 4.282554 3.098729 8.109842 8.745512 10.146372 10.062626 7.020656 8.914860 3.220451 2.577814 4.657933 5.679300 7.456667 1.418867 5.378279 6.757432 3.073570 0.000000 4.519791 9.582786 6.579849 8.136512 4.343777 4.455026 7.369703 7.832059 9.088729 8.946422 6.635353 8.047858 3.501686 2.547141 4.812449 5.253821 7.496012 1.417367 6.004611 7.239639 3.694745 2.445047 0.000000 6.833241 10.932314 6.352490 9.966268 5.545949 4.401784 9.342352 9.983737 11.340869 11.182380 8.308405 10.062601 4.475628 3.871015 5.965659 6.930159 8.803753 2.454799 6.720386 8.114499 4.426080 1.412135 2.819647 0.000000 5.747293 10.943196 7.570258 9.313072 5.597355 5.445527 8.709001 9.196088 10.407004 10.190682 7.986829 9.304045 4.683734 3.854135 6.088475 6.587497 8.838254 2.458823 7.232479 8.521265 4.881512 2.827082 1.413201 2.444034 0.000000 6.798742 11.562768 7.475567 10.167291 6.110200 5.427776 9.613399 10.189851 11.463801 11.245092 8.738886 10.241885 5.085556 4.375390 6.583238 7.326108 9.426246 2.842720 7.544656 8.910690 5.181321 2.452855 2.448634 1.414484 1.413517 0.000000 4.602055 3.323146 7.165923 4.386592 5.608352 7.194671 2.138325 1.104179 2.224467 3.369565 2.778850 3.258108 6.166908 6.343880 4.915577 3.818810 3.214808 7.795310 5.130712 4.432430 6.346873 8.906771 8.215119 10.207957 9.612533 10.529069 0.000000 3.374408 4.768849 7.561451 4.198304 5.319255 7.104497 2.139625 1.108092 2.222764 3.003485 2.978234 3.051927 5.710815 5.714441 4.764277 3.481650 4.040249 6.999679 5.458018 5.177452 6.045407 8.267375 7.137051 9.449237 8.480332 9.549071 1.796483 0.000000 5.743662 3.848040 8.895332 4.053394 7.906874 9.406310 2.893327 2.185256 1.104039 2.186358 4.131209 2.950368 7.901367 8.307389 6.610030 5.340164 4.555707 9.687240 6.818799 5.949250 8.539502 10.843522 9.958131 12.089023 11.303167 12.303163 2.390747 3.073140 0.000000 5.269692 5.323267 9.556607 4.577147 7.718809 9.488316 3.305678 2.213143 1.102104 2.225987 4.641679 3.378492 7.940918 8.099626 6.879050 5.508086 5.473606 9.351700 7.413068 6.827092 8.463705 10.632895 9.387908 11.784564 10.676664 11.809970 2.807975 2.435207 1.787909 0.000000 5.426713 4.924877 9.325336 2.777241 8.902882 10.171938 3.224557 3.390212 2.237027 1.101289 4.531981 2.173236 7.979831 8.642305 6.836888 5.498712 5.234944 9.841733 7.249941 6.579810 9.255631 11.005621 9.942309 12.120844 11.165061 12.198161 4.162840 4.053683 2.430074 2.831429 0.000000 4.179058 5.689365 9.139583 2.930993 8.017511 9.446486 2.962147 2.983117 2.218125 1.107066 4.275153 2.151412 7.186333 7.644476 6.277645 4.865101 5.373069 8.718951 7.013499 6.651915 8.402542 9.980096 8.629033 11.010465 9.803602 10.935688 4.028112 3.153734 3.081737 2.461371 1.782119 0.000000 2.981765 7.002929 4.293982 5.495883 4.361924 4.140179 5.165627 6.126942 7.333948 6.950528 4.183010 5.698327 1.105648 2.161514 2.162353 2.798545 4.884739 2.672052 3.364283 4.570342 3.476018 3.456745 3.251737 4.483494 4.328598 4.851456 6.532185 5.849524 8.036712 7.961893 7.798575 6.897881 0.000000 4.443992 6.990754 2.787553 6.483318 4.020479 2.937555 5.933899 6.873801 8.217173 8.019135 4.667752 6.669620 1.102357 2.184064 2.162988 3.464042 4.886489 2.757243 2.684978 4.091363 2.801197 2.918991 3.927987 4.145826 4.909962 5.002097 7.016072 6.719372 8.760804 8.926912 8.839064 8.158725 1.778543 0.000000 2.949195 7.156809 5.194693 6.363715 2.359775 3.312995 5.111631 5.478432 6.873353 6.966641 4.319886 6.050495 2.191444 1.101276 2.831171 3.071428 5.147101 2.156768 4.034099 5.045732 2.125254 3.456912 2.601365 4.609501 4.011923 4.835685 5.718485 4.871490 7.641586 7.254984 7.996496 6.868175 2.503676 3.086167 0.000000 6.053538 3.119977 3.044007 5.483248 5.632999 5.377570 4.636828 5.496010 6.597574 6.759619 3.447754 5.477249 4.759338 5.699911 3.472090 3.895714 2.170022 7.046219 2.176948 1.091058 5.378729 7.425705 8.144883 8.776097 9.393302 9.677263 5.097328 6.072188 6.510783 7.568855 7.251807 7.516010 5.492001 4.774446 6.000730 0.000000 6.237854 9.225943 4.327428 8.956376 4.187835 2.467657 8.140203 8.815156 10.259554 10.231807 6.932613 9.009669 3.201607 2.787160 4.484607 5.684886 7.160359 2.179371 4.923630 6.293386 2.852555 1.095556 3.437968 2.178834 3.922514 3.445080 8.865494 8.443822 10.864108 10.819454 11.145637 10.266110 3.702241 2.616788 3.826428 6.834280 0.000000 3.809164 9.239354 6.981690 7.590738 4.306207 4.932805 6.766791 7.122461 8.307036 8.174989 6.213239 7.407777 3.679738 2.735360 4.756750 4.894758 7.225121 2.178237 6.067643 7.175798 3.954925 3.439105 1.097171 3.916818 2.178506 3.441844 7.583368 6.349638 9.229855 8.525977 9.189803 7.782347 3.341788 4.364277 2.330819 8.154193 4.344147 0.000000 7.822291 11.598117 6.593066 10.793087 6.294319 4.841320 10.215549 10.900767 12.278235 12.116690 9.110967 10.941475 5.227697 4.749374 6.685009 7.761205 9.489137 3.444888 7.277588 8.678556 5.113671 2.173933 3.915421 1.095787 3.437914 2.179218 11.077523 10.413848 12.986654 12.761390 13.033622 11.987197 5.300561 4.706342 5.580733 9.242034 2.504177 5.012591 0.000000 6.070800 11.613131 8.577887 9.696792 6.373111 6.457472 9.163296 9.586573 10.703723 10.442762 8.581144 9.670817 5.539814 4.722805 6.876216 7.207915 9.542869 3.448599 8.100898 9.343232 5.802493 3.922786 2.176785 3.439145 1.095715 2.180103 10.082875 8.803609 11.657060 10.887303 11.411313 9.947682 5.063576 5.867552 4.686291 10.261521 5.018203 2.504919 4.346429 0.000000 7.765952 12.635207 8.428037 11.117847 7.162159 6.430640 10.650212 11.232056 12.476724 12.216310 9.797776 11.230022 6.137026 5.470959 7.643479 8.379860 10.495382 3.938441 8.591648 9.967701 6.247654 3.445551 3.442551 2.182087 2.180925 1.095723 11.597011 10.572133 13.336468 12.800489 13.157936 11.861876 5.845313 6.003556 5.909537 10.719782 4.349988 4.347948 2.512983 2.514327 0.000000 5.710975 7.160608 5.156492 8.247281 0.996765 2.388035 6.365835 6.310679 7.851892 8.500938 5.445807 7.684404 4.294855 3.281317 4.316657 4.823218 5.585141 4.283029 4.561301 5.194944 1.968684 4.842581 5.190811 6.082020 6.366678 6.754341 5.936508 5.882184 8.302235 8.210409 9.499995 8.719457 5.221784 4.637735 3.349583 5.733699 4.586450 5.228485 6.717433 7.169772 7.775247 0.000000 C19H16I3NO3 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 0 670.9216100000004 AuxInfo=1/0/N:26,24,25,9,22,23,10,8,13,20,18,14,15,19,17,12,16,11,21,3,2,1,7,4,5,6/E:(2,3)(5,6)/CRV:1.3,2.3,3.3,5.3,6.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,24.1,26.1/rA:42IIIO1OO1NCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;s7;s8;s9;s7;s4s7s10;;s13;s13;s1s11s15;s2s11;s14;s3s15;s17s19;s5s6s14;s18;s18;s22;s23;s24s25;s8;s8;s9;s9;s10;s10;s13;s13;s14;s20;s22;s23;s24;s25;s26;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1250057 0.0700313 0.0493934 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= 17205 NPrTT= 86040 LenC2= 14685 LenP2D= 45502. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 295 RedAO= T EigKep= 4.33D-04 NBF= 295 NBsUse= 295 1.00D-06 EigRej= -1.00D+00 NBFU= 295 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 286 286 287 287 287 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1046.60969305506 -1046.05771684359 0.551976211470 -1046.68019252950 -0.622475685908 -1046.91022814460 -0.230035615102 -1046.98528847866 -0.075060334054 -1047.01644367363 -0.031155194975 -1047.01972390689 -0.003280233255 -1047.02035948328 -0.000635576391 -1047.02043459915 -0.000075115870 -1047.02044251313 -0.000007913984 -1047.02044433107 -0.000001817939 -1047.02044453035 -0.000000199283 -1047.02044453966 -0.000000009304 -1047.02044454245 -0.000000002791 -1047.02044454271 -0.000000000258 -1047.02044454279 -0.000000000083 -1047.02044454283 -0.000000000045 -1047.02044454 17 1.018062937642e+03 -6.630276271574e+03 2.462554981432e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 283729 IEndB= 283729 NGot= 939524096 MDV= 939344328 LenX= 939344328 LenY= 939256862 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. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523377 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 129 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 1.86D-14 1.00D-09 XBig12= 6.63D+02 8.65D+00. AX will form 129 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.86D-14 1.00D-09 XBig12= 1.78D+02 3.49D+00. 126 vectors produced by pass 2 Test12= 1.86D-14 1.00D-09 XBig12= 9.23D-01 1.05D-01. 126 vectors produced by pass 3 Test12= 1.86D-14 1.00D-09 XBig12= 5.83D-04 2.60D-03. 109 vectors produced by pass 4 Test12= 1.86D-14 1.00D-09 XBig12= 1.52D-07 2.77D-05. 21 vectors produced by pass 5 Test12= 1.86D-14 1.00D-09 XBig12= 1.38D-11 2.42D-07. 3 vectors produced by pass 6 Test12= 1.86D-14 1.00D-09 XBig12= 3.23D-15 3.76D-09. InvSVY: IOpt=1 It= 1 EMax= 7.89D-15 Solved reduced A of dimension 640 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 295.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 388.400 4.265 333.095 -33.670 1.469 165.024 622.502 19.515 659.795 -78.312 -4.764 292.135 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7975.500S 2017-11-20T16:08:03.000+01:00 -18.81907 -18.77498 -18.73765 -14.04454 -10.04488 -10.00355 -9.98506 -9.98357 -9.98126 -9.98068 -9.96062 -9.95025 -9.94472 -9.93946 -9.92730 -9.92641 -9.91817 -9.91380 -9.91211 -9.91168 -9.91089 -9.91022 -9.90671 -1.02460 -0.95414 -0.94442 -0.88471 -0.82468 -0.78951 -0.76166 -0.74835 -0.72813 -0.70671 -0.67924 -0.67629 -0.66051 -0.65696 -0.65297 -0.64512 -0.61970 -0.57471 -0.56986 -0.55898 -0.55393 -0.55176 -0.52438 -0.51163 -0.48117 -0.46897 -0.45992 -0.45515 -0.44459 -0.43599 -0.42566 -0.41940 -0.40954 -0.39983 -0.39748 -0.39592 -0.39103 -0.38508 -0.38055 -0.37647 -0.37028 -0.36397 -0.35525 -0.35379 -0.34671 -0.34055 -0.33597 -0.33290 -0.32979 -0.32851 -0.32206 -0.30718 -0.30501 -0.29985 -0.29175 -0.28646 -0.28255 -0.25315 -0.25147 -0.24677 -0.24476 -0.23748 -0.23056 -0.22962 -0.22674 -0.22375 -0.21892 -0.20480 -0.10978 -0.07925 -0.07760 -0.06819 -0.06711 -0.06406 -0.04286 -0.03849 -0.02676 0.01618 0.01950 0.02434 0.03272 0.03476 0.03973 0.04556 0.04708 0.05056 0.05446 0.06117 0.07613 0.09028 0.09281 0.10573 0.11195 0.11496 0.11970 0.12352 0.12851 0.13215 0.13665 0.14082 0.14214 0.14633 0.15455 0.15961 0.16353 0.16825 0.16988 0.17636 0.18259 0.19359 0.19608 0.19863 0.20681 0.21125 0.21412 0.21587 0.22133 0.22696 0.23616 0.24128 0.24932 0.25638 0.25987 0.27126 0.27392 0.27820 0.28185 0.28449 0.29457 0.29523 0.30602 0.31486 0.31781 0.32281 0.32818 0.33155 0.33566 0.33775 0.34161 0.34641 0.35259 0.35765 0.35995 0.36743 0.37282 0.37741 0.38142 0.39130 0.39382 0.40084 0.40416 0.40754 0.41129 0.41657 0.42044 0.42201 0.42810 0.43303 0.44022 0.44671 0.45220 0.45539 0.45911 0.46297 0.47395 0.48052 0.49048 0.49343 0.50375 0.50875 0.52062 0.52193 0.53118 0.54659 0.55170 0.57075 0.57638 0.60292 0.60748 0.61784 0.61941 0.62710 0.63499 0.65285 0.66811 0.67507 0.68431 0.69277 0.70619 0.72457 0.73370 0.76468 0.77783 0.77890 0.78655 0.80292 0.80831 0.81976 0.82740 0.83954 0.85182 0.86341 0.87015 0.88077 0.89309 0.91123 0.91616 0.93210 0.94308 0.94520 0.96239 0.97244 0.98358 0.98594 1.00399 1.01248 1.02052 1.03133 1.05230 1.05953 1.06715 1.07483 1.07952 1.09602 1.11518 1.11797 1.14883 1.16794 1.18390 1.19115 1.22962 1.24156 1.25798 1.28180 1.28692 1.29980 1.34326 1.35205 1.36567 1.39386 1.43703 1.50815 1.54629 1.62431 1.71559 1.71932 13.09423 13.82469 14.23533 22.25688 22.33881 22.43709 22.44958 22.51356 22.54102 22.55059 22.55353 22.55684 22.60025 22.63089 22.64343 22.65384 22.66898 22.67305 22.67992 22.69715 22.77682 22.78779 31.54957 41.45262 41.54094 41.56995 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 I I I O O O 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 0.112526 0.139413 0.147330 -0.217229 -0.413050 -0.226139 -0.318821 -0.386405 -0.436171 -0.509774 0.775061 0.181903 -0.695364 -0.308715 0.766003 -0.681100 -0.514358 0.495997 -0.619701 -0.097626 0.162570 -0.363232 -0.424742 -0.243034 -0.227564 -0.240280 0.248996 0.244340 0.241126 0.232516 0.257760 0.249337 0.283179 0.270665 0.271341 0.278254 0.270481 0.230521 0.227916 0.228391 0.230180 0.377501 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 I I I O O O N C C C C C C C C C C C C C C C C C C C 0.112526 0.139413 0.147330 -0.217229 -0.035550 -0.226139 -0.318821 0.106931 0.037470 -0.002677 0.775061 0.181903 -0.141521 -0.037374 0.766003 -0.681100 -0.514358 0.495997 -0.619701 0.180628 0.162570 -0.092751 -0.194221 -0.015118 0.000827 -0.010100 0.00000 -1.35612205e-01 -7.84828832e-01 1.58387626e+00 3.88399547e+02 4.26528227e+00 3.33094975e+02 -3.36698136e+01 1.46850048e+00 1.65023618e+02 -6.9387 -3.0980 -0.0006 -0.0005 -0.0003 5.6445 14.1223 17.3005 18.9369 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.7825 17.2206 18.6833 26.3907 34.0064 47.6446 60.5705 63.9249 66.5243 80.8343 86.0637 97.2640 103.4695 139.0500 144.8280 153.8585 158.2813 161.0196 170.9039 183.1343 233.8009 280.6629 287.8587 311.0114 316.5160 349.1614 374.5872 405.0539 420.8207 432.7496 496.8392 507.7029 515.1266 529.6045 549.6236 576.3241 601.8361 614.2426 624.8479 631.5659 641.7432 659.3343 674.2150 706.4470 712.2760 717.9757 746.3031 767.9254 806.2074 815.9883 847.6856 857.1774 874.1920 879.9876 892.2604 925.1395 930.5514 977.2036 981.0691 990.6069 992.4457 999.3104 1003.8928 1014.8080 1029.3061 1035.8120 1056.4699 1073.2515 1084.0239 1122.5981 1159.4005 1165.1420 1173.3673 1191.8588 1192.3166 1195.6881 1213.0999 1217.1459 1220.0110 1241.5023 1267.2759 1271.3791 1279.8508 1308.0061 1317.2044 1322.6406 1334.9328 1342.2511 1365.0292 1369.3861 1388.1962 1413.8371 1445.1477 1447.7963 1465.6895 1474.0032 1482.0757 1496.1760 1509.4441 1541.5047 1593.0487 1610.7551 1654.6625 1662.3009 2976.8246 3006.5872 3010.6397 3022.1537 3051.0373 3065.9893 3083.5276 3088.5327 3101.1289 3118.6627 3128.3756 3140.4805 3151.4691 3165.2729 3186.3445 3499.4918 8.4975 8.1819 9.9456 7.1115 4.1767 5.8783 6.4767 6.6450 6.4038 11.8089 38.1194 10.9889 28.6068 4.7380 3.0938 6.2663 6.2186 50.7847 2.2187 7.3730 5.2013 6.0447 4.5624 4.6824 5.6329 8.9508 4.6289 2.8407 5.2198 5.0956 3.5343 4.3793 3.3399 4.3291 4.0807 3.8727 4.4484 5.6870 2.7211 2.5616 4.0101 3.8638 6.3237 2.0203 2.9504 4.4406 6.1590 2.0321 3.4067 2.9668 2.6320 1.2558 3.8218 1.4236 1.4199 1.5359 2.3085 2.7138 1.4219 5.7846 3.1140 1.9581 2.7433 6.0936 2.2077 2.3247 2.4459 1.6926 1.6114 4.4777 1.2627 1.7077 1.0619 1.4208 1.2989 2.2669 2.0724 1.4414 1.7582 1.6590 1.4217 2.7091 1.3282 2.2645 1.3938 1.9578 1.9282 1.6287 2.0403 2.1557 4.0128 4.1331 2.1208 1.0879 1.1079 1.0910 2.2256 1.1044 8.3563 9.0913 6.0102 5.9946 11.9654 8.1014 1.0634 1.0661 1.0616 1.0645 1.0986 1.0875 1.0967 1.0993 1.1018 1.0870 1.0868 1.0919 1.0957 1.1014 1.0933 1.0637 0.0010 0.0014 0.0020 0.0029 0.0028 0.0079 0.0140 0.0160 0.0167 0.0455 0.1664 0.0613 0.1804 0.0540 0.0382 0.0874 0.0918 0.7758 0.0382 0.1457 0.1675 0.2805 0.2227 0.2669 0.3325 0.6429 0.3827 0.2746 0.5446 0.5622 0.5140 0.6651 0.5222 0.7154 0.7263 0.7579 0.9493 1.2642 0.6260 0.6020 0.9730 0.9896 1.6936 0.5941 0.8819 1.3487 2.0211 0.7061 1.3046 1.1639 1.1143 0.5437 1.7208 0.6495 0.6660 0.7745 1.1778 1.5269 0.8064 3.3445 1.8071 1.1521 1.6289 3.6974 1.3781 1.4695 1.6084 1.1487 1.1156 3.3247 1.0001 1.3659 0.8614 1.1892 1.0879 1.9095 1.7968 1.2581 1.5419 1.5065 1.3453 2.5800 1.2818 2.2827 1.4248 2.0180 2.0245 1.7289 2.2399 2.3817 4.5562 4.8677 2.6096 1.3435 1.4023 1.3966 2.8804 1.4567 11.2175 12.7282 8.9866 9.1636 19.3017 13.1895 5.5521 5.6781 5.6693 5.7281 6.0253 6.0234 6.1435 6.1783 6.2429 6.2289 6.2667 6.3449 6.4118 6.5018 6.5400 7.6754 1.3074 0.8963 0.2881 0.8502 0.1920 0.2042 1.7390 2.0610 0.9628 2.0887 0.0384 0.6697 0.2174 2.6303 0.6248 0.0456 1.7298 0.0306 0.2591 1.5579 0.5207 0.1622 4.1199 0.0836 1.4947 6.6397 2.7351 0.0362 8.6035 8.1814 0.9674 0.6980 0.5691 11.5191 34.0144 7.9485 26.3729 6.2639 57.9499 25.7728 17.8731 53.1282 32.0526 57.8187 17.8304 39.0678 2.6298 35.2163 9.3632 12.4582 28.0702 0.4582 2.2013 11.8974 2.0703 5.5003 13.5703 35.3914 0.7163 2.3407 8.1289 15.8372 48.3632 6.5329 6.9045 6.9373 194.4477 1.5200 6.3636 8.5102 3.7009 39.3451 0.2798 38.2921 17.5226 0.0642 44.8754 10.6403 20.2263 2.7031 16.9121 26.3638 4.4081 6.8625 2.5891 4.7548 50.2644 15.6773 22.6487 50.9678 10.1485 248.3302 12.7853 6.5530 15.3003 11.7428 33.3404 3.5530 29.7609 33.1224 2.0851 8.3428 263.2580 126.6887 41.7917 13.4891 7.7712 28.1496 17.8176 3.1590 2.7083 16.4281 21.4401 8.1337 0.8620 20.4425 19.0159 27.8612 0.2372 22.4075 53 53 53 8 8 8 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 0.03 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.08 0.05 -0.03 -0.01 -0.18 0.32 -0.13 0.29 0.04 -0.05 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.04 -0.03 -0.02 0.00 0.00 0.00 0.03 -0.03 -0.02 0.00 0.02 -0.01 0.03 0.06 0.00 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 -0.01 -0.01 -0.01 -0.02 -0.03 -0.01 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