Gaussian 09 GINC-KIMIK2068 CBGUSER 000191123 EM64L-G09RevD.01 23-Oct-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 282.19609999999983 1 1 AuxInfo=1/0/N:19,9,20,16,11,10,15,21,14,17,13,18,22,12,7,8,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:38O1NNN2N2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s3s9;s2s5;s4s12;s2s4;s3;s3;s15;s6s7s13;s16;s17s19;s5s6;s1s8s17;s9;s9;s10;s10;s11;s11;s14;s15;s16;s19;s20;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14941.inp" -scrdir="/scratch/" chk=000191123.chk nprocshared=4 mem=3GB #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 000191123 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 16 14 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 (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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 19 19 20 21 22 10 12 14 11 15 16 13 14 12 21 18 21 18 35 36 22 37 38 10 11 23 24 25 26 27 28 13 18 29 17 30 19 31 20 22 20 32 33 34 1.2138 1.4705 1.3963 1.4396 1.5018 1.3728 1.3848 1.4033 1.3346 1.3769 1.3632 1.3876 1.3664 1.3629 1.0136 1.0145 1.3792 1.0108 1.0172 1.5366 1.5303 1.1188 1.1098 1.1192 1.1208 1.121 1.1213 1.4381 1.4305 1.0832 1.4049 1.1099 1.3898 1.1025 1.3937 1.5189 1.4058 1.0995 1.099 1.1072 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 11 11 15 13 12 18 18 18 35 22 22 37 10 10 10 11 11 23 2 2 2 9 9 25 3 3 3 9 9 27 2 2 5 4 4 12 2 2 4 3 3 17 3 3 19 15 15 20 6 6 7 16 16 20 17 17 19 5 5 6 1 1 8 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 14 15 16 16 14 21 21 35 36 36 37 38 38 11 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 5 13 13 12 18 18 4 29 29 17 30 30 19 31 31 20 22 22 7 13 13 20 32 32 19 33 33 6 34 34 8 17 17 126.1137 127.568 106.2136 119.6223 120.165 120.2075 106.0896 113.1596 119.1263 120.5772 120.0168 117.4506 124.2008 119.0008 115.7393 114.4956 107.9483 110.3665 107.5191 111.7504 104.118 112.3278 108.8333 108.9316 109.6293 110.9774 105.9184 113.8048 107.7224 109.0135 110.1044 109.7305 106.1661 129.7151 105.7335 124.5421 110.0898 132.6463 117.2386 111.8692 121.7116 126.4123 120.1169 119.1555 120.7271 120.3992 118.169 121.4314 120.3595 117.2022 122.2653 118.723 118.2014 123.0132 120.2193 119.5926 120.1874 118.6953 120.9705 120.3304 127.5685 116.6601 115.7638 123.484 120.421 116.0864 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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 14 14 14 10 10 14 14 10 10 12 12 15 15 15 16 16 16 11 11 16 16 11 11 15 15 14 14 13 13 21 21 12 12 21 21 18 18 35 35 36 36 37 37 38 38 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 2 2 5 5 4 4 12 12 3 3 30 30 3 3 31 31 15 15 22 22 15 15 20 20 16 16 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 10 10 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 14 14 12 12 21 21 18 18 21 21 18 18 18 18 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 20 9 25 26 9 25 26 5 13 5 13 4 29 4 29 9 27 28 9 27 28 17 30 17 30 19 31 19 31 12 18 2 29 2 13 6 34 7 13 5 34 6 13 6 13 1 17 1 17 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 28 4 18 4 18 6 7 6 7 20 22 20 22 20 32 20 32 19 33 19 33 1 8 1 8 17 33 17 33 -99.3671 139.0465 24.0008 84.8764 -36.7099 -151.7557 4.0413 -177.0442 -179.4605 -0.546 177.1283 -1.9799 0.6974 -178.4108 130.1839 -107.4456 7.3437 -50.6405 71.7299 -173.4807 178.987 -1.2789 -0.1882 179.546 -179.4343 0.3353 -0.2636 179.506 0.1643 -177.9081 -0.5266 178.5307 -177.9602 3.3083 -4.3478 176.7035 -179.9104 -2.6945 4.2496 -176.7936 -9.7604 173.1657 -173.4474 9.4788 -169.5869 11.4819 -1.8767 179.1921 80.5122 -158.3571 -41.7027 -159.7977 -38.667 77.9874 -46.61 74.5208 -168.8248 -76.9324 162.0183 45.5143 163.1379 42.0886 -74.4154 49.4766 -71.5727 171.9232 0.2584 178.6638 179.2447 -2.3499 179.8362 -3.0755 1.8723 178.9606 0.4329 -174.8932 -179.297 5.3769 0.4735 -179.8375 -179.2884 0.4006 -0.2218 -179.5229 174.8615 -4.4395 52.6498 -128.384 -122.5805 56.3857 -0.2267 179.079 -179.9138 -0.6082 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12361 LenP2D= 40347. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.20D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00358 0.00437 0.00650 0.00785 0.01073 0.01431 0.01465 0.01615 0.01636 0.01734 0.01756 0.01807 0.01912 0.01961 0.02001 0.02024 0.02085 0.02094 0.02103 0.02140 0.02162 0.02176 0.02183 0.02278 0.02371 0.02604 0.02996 0.03730 0.04071 0.04459 0.04777 0.05396 0.05577 0.06152 0.06751 0.09003 0.09457 0.09855 0.12708 0.13437 0.14646 0.15193 0.15585 0.15842 0.15994 0.15998 0.16003 0.16009 0.16031 0.16080 0.16297 0.21471 0.21945 0.22687 0.23270 0.23436 0.23698 0.24345 0.24499 0.24752 0.24920 0.24961 0.25138 0.25406 0.26523 0.27795 0.29409 0.29768 0.30684 0.31382 0.31463 0.31541 0.31621 0.31775 0.32508 0.32710 0.33016 0.33361 0.33703 0.33749 0.33839 0.35064 0.35619 0.36631 0.37759 0.39531 0.41156 0.42506 0.42675 0.44482 0.45117 0.45214 0.45354 0.45359 0.45724 0.46082 0.46744 0.47675 0.48263 0.48980 0.49796 0.50309 0.50459 0.52365 0.54939 0.69372 0.85843 1.82385 RFO step: Lambda=-6.35154569D-07. 1 2 3 0.00143638 0.00000163 0.00000000 0.00000090 0.00000059 0.00000059 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.39551 2.78749 2.64180 2.66034 2.85864 2.59116 2.61190 2.65338 2.54607 2.58065 2.58002 2.61126 2.59264 2.57398 1.92674 1.92710 2.59418 1.94722 1.93255 2.92858 2.92089 2.09175 2.09107 2.08552 2.08733 2.08808 2.08293 2.68450 2.70060 2.05724 2.66374 2.06206 2.63907 2.06133 2.66918 2.87073 2.67980 2.06365 2.06769 2.06712 2.19036 2.23859 1.85269 2.08446 2.09281 2.10575 1.81610 1.94823 2.07363 2.08720 2.09229 2.09247 2.12472 2.05066 2.06628 2.03864 1.87680 1.91657 1.83947 1.93794 1.84137 1.98052 1.89578 1.86608 1.90024 1.93749 1.88080 2.01218 1.86835 1.85960 1.91108 1.92168 1.88635 2.23079 1.84125 2.21100 1.93923 2.30845 2.03439 1.97542 2.13398 2.17331 2.11126 2.05731 2.11455 2.10078 2.04191 2.14049 2.07500 2.04115 2.16156 2.08051 2.06350 2.13895 2.08920 2.07720 2.11677 2.08215 2.09835 2.10202 2.23284 2.03082 2.01941 2.18540 2.05895 2.03842 -1.79725 2.37002 0.34478 1.27616 -0.83975 -2.86499 -0.04965 3.07459 -3.13553 -0.01128 -3.07572 0.09767 0.00810 -3.10170 2.22746 -1.92517 0.08983 -0.93386 1.19670 -3.07149 -3.10497 0.04890 0.05650 -3.07282 3.11001 -0.02711 -0.05155 3.09451 -0.00643 3.08120 -0.00108 3.10789 3.08340 -0.03735 -0.02148 3.13739 3.09596 -0.06794 0.07522 -3.08356 -0.11197 3.05294 -3.09299 0.07192 -2.79125 0.38208 0.03969 -3.07016 1.27251 -2.89727 -0.82960 -2.94887 -0.83545 1.23221 -0.95370 1.15971 -3.05581 -1.11594 3.05980 0.98815 3.08529 0.97784 -1.09381 1.09980 -1.00765 -3.07929 0.01135 -3.08561 3.13585 0.03889 -3.06790 0.05059 0.01741 3.13590 -0.00777 -3.04142 3.12115 0.08750 -0.00180 -3.13608 3.13506 0.00078 -0.04459 3.13591 2.98111 -0.12158 0.79084 -2.38012 -2.23693 0.87530 0.04944 -3.13115 -3.09963 0.00297 0.00012 -0.00002 0.00003 0.00000 0.00005 0.00001 0.00001 0.00002 -0.00006 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00006 -0.00004 -0.00004 -0.00006 -0.00002 0.00003 -0.00003 0.00004 -0.00010 0.00001 -0.00008 -0.00003 -0.00008 0.00003 -0.00008 -0.00004 0.00004 -0.00005 0.00007 0.00002 0.00011 -0.00002 -0.00002 -0.00003 0.00005 -0.00008 0.00003 -0.00009 0.00006 0.00003 0.00004 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00003 -0.00021 0.00007 0.00005 0.00004 0.00010 -0.00003 -0.00024 0.00009 0.00007 0.00009 0.00004 -0.00004 -0.00009 0.00010 0.00001 0.00002 -0.00001 -0.00003 0.00001 -0.00003 0.00002 0.00000 -0.00002 0.00002 -0.00003 0.00001 0.00002 0.00003 0.00001 -0.00004 -0.00003 0.00001 0.00002 -0.00001 -0.00002 0.00003 0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00003 0.00002 0.00002 -0.00003 0.00007 0.00005 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00003 0.00004 0.00006 -0.00002 0.00000 -0.00005 -0.00003 -0.00005 -0.00001 0.00001 -0.00002 0.00002 0.00004 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 -0.00001 0.00000 0.00001 0.00002 0.00007 0.00000 0.00003 -0.00004 0.00000 0.00002 0.00004 -0.00003 -0.00002 0.00001 -0.00001 0.00001 0.00004 0.00008 0.00000 0.00002 0.00009 0.00001 0.00003 0.00006 -0.00002 0.00001 -0.00005 -0.00003 -0.00004 -0.00001 0.00004 0.00003 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00007 -0.00001 0.00006 0.00001 -0.00001 0.00001 0.00000 0.00007 -0.00016 -0.00005 0.00008 0.00001 -0.00004 0.00000 -0.00002 -0.00010 -0.00006 0.00014 0.00009 -0.00014 -0.00004 0.00001 0.00002 0.00009 0.00008 -0.00001 -0.00002 -0.00010 0.00019 -0.00016 0.00006 -0.00013 0.00005 -0.00008 0.00008 -0.00014 0.00004 -0.00002 -0.00003 0.00003 -0.00008 0.00003 -0.00001 0.00013 -0.00002 -0.00003 -0.00002 0.00030 -0.00039 0.00008 -0.00026 0.00029 -0.00002 0.00010 -0.00008 0.00011 -0.00001 0.00001 -0.00009 0.00019 -0.00024 -0.00019 -0.00033 -0.00051 0.00054 -0.00009 0.00046 -0.00013 0.00011 0.00022 0.00003 0.00018 -0.00046 -0.00008 0.00019 0.00035 -0.00005 0.00022 -0.00050 -0.00022 -0.00003 -0.00005 0.00006 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0.00148 -0.00057 0.00065 0.00038 0.00019 0.00051 0.00032 0.00006 0.00009 0.00004 -0.00003 0.00012 0.00008 0.00001 0.00004 -0.00001 -0.00002 -0.00011 -0.00009 0.00008 0.00003 0.00001 0.00002 0.00005 -0.00014 -0.00005 0.00002 0.00017 -0.00013 0.00009 0.00003 -0.00015 -0.00004 -0.00012 -0.00012 -0.00004 0.00003 -0.00005 -0.00011 0.00002 -0.00004 0.00008 0.00007 0.00010 -0.00003 -0.00002 -0.00006 -0.00019 0.00019 0.00000 0.00014 -0.00024 0.00009 0.00000 -0.00005 -0.00010 -0.00007 -0.00002 0.00010 0.00018 0.00008 -0.00003 0.00021 0.00001 -0.00010 -0.00024 0.00009 0.00000 -0.00032 0.00006 -0.00009 0.00000 0.00041 -0.00005 -0.00008 0.00001 0.00011 -0.00018 0.00023 -0.00010 -0.00002 0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 -0.00008 -0.00009 0.00016 0.00001 0.00001 -0.00002 0.00002 0.00033 -0.00039 0.00009 0.00004 -0.00013 -0.00008 -0.00002 0.00011 0.00005 -0.00009 0.00002 0.00005 0.00002 -0.00008 0.00009 -0.00002 -0.00006 0.00049 0.00067 0.00074 0.00050 0.00067 0.00075 -0.00039 0.00105 -0.00040 0.00104 -0.00058 -0.00080 -0.00059 -0.00080 -0.00038 -0.00066 -0.00071 -0.00099 -0.00127 -0.00132 -0.00080 -0.00046 -0.00018 0.00016 0.00062 0.00078 0.00001 0.00016 0.00084 0.00071 -0.00015 0.00007 0.00157 -0.00016 -0.00041 -0.00015 -0.00026 -0.00051 0.00076 0.00050 0.00001 0.00027 -0.00014 0.00012 -0.00048 -0.00075 0.00035 0.00008 -0.00011 -0.00026 -0.00008 -0.00028 -0.00042 -0.00024 -0.00032 -0.00047 -0.00028 0.00037 0.00055 0.00064 0.00041 0.00059 0.00067 0.00049 0.00067 0.00076 -0.00120 -0.00109 0.00022 0.00033 0.00017 -0.00009 0.00004 -0.00022 0.00022 0.00060 -0.00014 0.00024 0.00012 -0.00001 -0.00004 -0.00017 -0.00008 0.00034 -0.00044 -0.00001 0.00067 0.00092 0.00103 0.00128 -0.00009 -0.00051 0.00005 -0.00038 0.00013 -0.00007 -0.00002 0.00005 0.00013 0.00004 0.00001 0.00001 -0.00011 -0.00008 0.00003 -0.00001 -0.00006 -0.00001 0.00002 0.00003 0.00014 -0.00006 -0.00006 0.00000 0.00006 0.00006 -0.00008 0.00009 -0.00027 0.00001 -0.00020 -0.00004 -0.00018 0.00007 -0.00008 -0.00013 0.00006 -0.00012 0.00011 0.00006 0.00022 -0.00005 -0.00005 -0.00008 0.00011 -0.00020 0.00008 -0.00012 0.00005 0.00006 0.00009 -0.00013 0.00001 -0.00008 -0.00001 0.00001 0.00036 -0.00016 -0.00022 -0.00012 -0.00050 0.00043 -0.00033 0.00055 -0.00012 -0.00021 0.00028 -0.00006 0.00018 -0.00005 -0.00013 0.00010 0.00037 0.00006 0.00004 -0.00027 -0.00032 -0.00004 -0.00003 0.00009 -0.00001 -0.00005 0.00003 -0.00010 -0.00001 0.00012 0.00003 0.00010 -0.00013 -0.00005 0.00003 0.00002 -0.00003 0.00000 0.00007 0.00007 -0.00007 0.00000 -0.00002 -0.00001 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00020 0.00017 0.00007 0.00010 -0.00014 0.00099 0.00071 0.00075 0.00078 0.00050 0.00054 0.00054 0.00152 0.00072 0.00170 -0.00093 -0.00111 -0.00111 -0.00129 0.00123 0.00162 0.00146 0.00113 0.00152 0.00136 -0.00023 0.00002 -0.00013 0.00012 -0.00024 0.00012 -0.00035 0.00002 0.00115 0.00046 -0.00002 0.00017 0.00143 0.00025 -0.00058 -0.00036 -0.00054 -0.00087 0.00094 0.00071 -0.00039 -0.00005 0.00015 0.00049 0.00081 -0.00079 0.00071 -0.00089 -0.00147 -0.00113 -0.00121 -0.00234 -0.00200 -0.00207 -0.00253 -0.00219 -0.00227 0.00002 -0.00056 -0.00003 0.00097 0.00039 0.00092 0.00103 0.00045 0.00099 -0.00182 -0.00125 -0.00085 -0.00028 0.00130 0.00096 0.00058 0.00024 0.00068 0.00024 0.00043 -0.00002 0.00026 0.00000 -0.00013 -0.00038 -0.00076 -0.00013 -0.00028 0.00034 0.00093 0.00240 0.00046 0.00194 0.00030 -0.00032 0.00056 -0.00006 2.39564 2.78742 2.64178 2.66038 2.85877 2.59120 2.61191 2.65339 2.54596 2.58057 2.58005 2.61125 2.59258 2.57397 1.92676 1.92714 2.59432 1.94716 1.93249 2.92859 2.92096 2.09181 2.09099 2.08562 2.08706 2.08808 2.08272 2.68445 2.70042 2.05732 2.66367 2.06193 2.63913 2.06121 2.66928 2.87079 2.68003 2.06360 2.06764 2.06704 2.19047 2.23839 1.85277 2.08434 2.09286 2.10581 1.81619 1.94810 2.07364 2.08712 2.09228 2.09248 2.12508 2.05049 2.06607 2.03852 1.87630 1.91700 1.83914 1.93849 1.84125 1.98030 1.89606 1.86602 1.90041 1.93745 1.88067 2.01228 1.86872 1.85967 1.91112 1.92141 1.88603 2.23075 1.84122 2.21109 1.93921 2.30840 2.03442 1.97532 2.13397 2.17342 2.11130 2.05741 2.11441 2.10073 2.04194 2.14051 2.07497 2.04114 2.16164 2.08057 2.06343 2.13895 2.08917 2.07719 2.11680 2.08213 2.09834 2.10203 2.23287 2.03061 2.01958 2.18548 2.05905 2.03828 -1.79626 2.37073 0.34553 1.27695 -0.83925 -2.86445 -0.04911 3.07612 -3.13481 -0.00958 -3.07665 0.09655 0.00700 -3.10299 2.22868 -1.92355 0.09129 -0.93273 1.19822 -3.07013 -3.10520 0.04892 0.05637 -3.07270 3.10977 -0.02699 -0.05190 3.09453 -0.00529 3.08166 -0.00109 3.10805 3.08483 -0.03710 -0.02207 3.13703 3.09542 -0.06881 0.07616 -3.08285 -0.11236 3.05289 -3.09284 0.07241 -2.79044 0.38130 0.04040 -3.07105 1.27104 -2.89840 -0.83081 -2.95120 -0.83745 1.23014 -0.95623 1.15752 -3.05807 -1.11592 3.05924 0.98812 3.08626 0.97823 -1.09288 1.10084 -1.00719 -3.07831 0.00952 -3.08686 3.13500 0.03861 -3.06660 0.05155 0.01799 3.13614 -0.00708 -3.04118 3.12158 0.08748 -0.00155 -3.13608 3.13493 0.00039 -0.04535 3.13577 2.98083 -0.12124 0.79176 -2.37772 -2.23647 0.87723 0.04974 -3.13147 -3.09907 0.00290 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000240 0.000044 0.005331 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.585872e-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 1 2 2 2 3 3 3 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 9 10 10 11 11 12 13 14 15 15 16 16 17 17 19 19 20 21 22 10 12 14 11 15 16 13 14 12 21 18 21 18 35 36 22 37 38 10 11 23 24 25 26 27 28 13 18 29 17 30 19 31 20 22 20 32 33 34 1.2676 1.4751 1.398 1.4078 1.5127 1.3712 1.3822 1.4041 1.3473 1.3656 1.3653 1.3818 1.372 1.3621 1.0196 1.0198 1.3728 1.0304 1.0227 1.5497 1.5457 1.1069 1.1065 1.1036 1.1046 1.105 1.1022 1.4206 1.4291 1.0886 1.4096 1.0912 1.3965 1.0908 1.4125 1.5191 1.4181 1.092 1.0942 1.0939 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 12 11 11 15 13 12 18 18 18 35 22 22 37 10 10 10 11 11 23 2 2 2 9 9 25 3 3 3 9 9 27 2 2 5 4 4 12 2 2 4 3 3 17 3 3 19 15 15 20 6 6 7 16 16 20 17 17 19 5 5 6 1 1 8 2 2 2 3 3 3 4 5 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 12 14 14 15 16 16 14 21 21 35 36 36 37 38 38 11 23 24 23 24 24 9 25 26 25 26 26 9 27 28 27 28 28 5 13 13 12 18 18 4 29 29 17 30 30 19 31 31 20 22 22 7 13 13 20 32 32 19 33 33 6 34 34 8 17 17 125.4984 128.2615 106.1515 119.4307 119.909 120.6506 104.055 111.6254 118.8105 119.5877 119.8794 119.8897 121.7376 117.494 118.3893 116.8054 107.5328 109.8113 105.3937 111.0358 105.5026 113.4753 108.6203 106.9184 108.8755 111.0102 107.7621 115.2892 107.0486 106.5473 109.4968 110.1041 108.0797 127.8148 105.4961 126.6809 111.1095 132.2642 116.5619 113.1834 122.268 124.5213 120.9666 117.8751 121.1545 120.3657 116.9926 122.6411 118.8886 116.9491 123.8483 119.2043 118.2298 122.5529 119.7022 119.0146 121.2818 119.2985 120.2266 120.437 127.9325 116.3572 115.7036 125.2144 117.9689 116.7928 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 12 12 12 14 14 14 10 10 14 14 10 10 12 12 15 15 15 16 16 16 11 11 16 16 11 11 15 15 14 14 13 13 21 21 12 12 21 21 18 18 35 35 36 36 37 37 38 38 11 11 11 23 23 23 24 24 24 10 10 10 23 23 23 24 24 24 2 2 5 5 4 4 12 12 3 3 30 30 3 3 31 31 15 15 22 22 15 15 20 20 16 16 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 10 10 10 10 10 10 12 12 12 12 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 13 13 14 14 12 12 21 21 18 18 21 21 18 18 18 18 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 20 20 20 9 25 26 9 25 26 5 13 5 13 4 29 4 29 9 27 28 9 27 28 17 30 17 30 19 31 19 31 12 18 2 29 2 13 6 34 7 13 5 34 6 13 6 13 1 17 1 17 2 25 26 2 25 26 2 25 26 3 27 28 3 27 28 3 27 28 4 18 4 18 6 7 6 7 20 22 20 22 20 32 20 32 19 33 19 33 1 8 1 8 17 33 17 -102.9751 135.7921 19.7543 73.1187 -48.1141 -164.1519 -2.8449 176.1612 -179.6526 -0.6465 -176.2257 5.5958 0.4642 -177.7143 127.6239 -110.3041 5.147 -53.5064 68.5656 -175.9833 -177.9016 2.8016 3.2372 -176.0596 178.1905 -1.5534 -2.9538 177.3023 -0.3686 176.5399 -0.0618 178.0687 176.6657 -2.1399 -1.2309 179.7592 177.3856 -3.8927 4.3099 -176.6747 -6.4154 174.9207 -177.2153 4.1209 -159.9269 21.8918 2.274 -175.9073 72.9093 -166.0012 -47.5326 -168.9576 -47.868 70.6005 -54.6428 66.4467 -175.0847 -63.9384 175.3136 56.6169 176.7742 56.0262 -62.6705 63.0141 -57.7339 -176.4306 0.6501 -176.7924 179.671 2.2285 -175.7778 2.8984 0.9977 179.6739 -0.4451 -174.2604 178.8285 5.0132 -0.1032 -179.6844 179.6258 0.0446 -2.5551 179.6743 170.8048 -6.9658 45.3116 -136.3708 -128.1669 50.1508 2.8328 -179.4014 -177.5958 -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 = 0.0|-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 = 0.0001|-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 = 0.0001|-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|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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16.0239 -13.9509 10.4328 8.6364 -2998.2190 -2310.4365 -1096.1978 420.5665 -179.2559 158.1263 -89.4120 -138.2926 -136.6529 -931.6199 -566.3810 -580.2798 86.2278 -65.1756 177.9359 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 0 282.19609999999983 AuxInfo=1/0/N:19,9,20,16,11,10,15,21,14,17,13,18,22,12,7,8,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:38O1NNN2N2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s3s9;s2s5;s4s12;s2s4;s3;s3;s15;s6s7s13;s16;s17s19;s5s6;s1s8s17;s9;s9;s10;s10;s11;s11;s14;s15;s16;s19;s20;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.414037 0.000000 4.209060 3.171334 0.000000 7.102974 2.300121 4.345048 0.000000 4.739891 2.481986 3.379198 3.647339 0.000000 4.800032 4.093994 4.714396 3.774683 2.459523 0.000000 6.515680 4.690381 5.724944 3.108741 4.242845 2.366731 0.000000 2.344866 6.058232 4.805108 6.088317 4.221453 3.108920 4.624698 0.000000 6.512875 2.529585 2.583624 4.463923 4.003637 6.023366 6.875163 7.028123 0.000000 6.710775 1.475076 3.236998 3.724248 3.094729 5.218146 6.118547 6.822653 1.549739 0.000000 5.196495 3.266559 1.512726 5.015899 3.864113 5.748036 6.869728 6.066489 1.545669 2.636521 0.000000 5.533957 1.397979 3.219770 2.329442 1.365620 2.718544 3.697940 4.864358 3.532252 2.554421 3.752302 0.000000 6.028206 2.243559 3.951079 1.404108 2.490112 2.412442 2.447938 4.887931 4.535293 3.678996 4.774262 1.420575 0.000000 7.258467 1.407789 3.894857 1.347324 3.579168 4.512632 4.357828 6.646499 3.334119 2.594146 4.183202 2.243024 2.169252 0.000000 2.903408 3.787771 1.371182 4.839882 2.992210 4.062245 5.484675 3.608300 3.677115 3.991915 2.491366 3.320597 4.060929 4.654938 0.000000 4.946114 3.347574 1.382158 3.832764 4.089425 4.922543 5.340414 5.168358 3.096621 3.764228 2.506745 3.516589 3.778494 3.545498 2.392246 0.000000 2.391857 4.434711 2.419938 4.847572 3.377385 3.480637 4.736092 2.464213 4.856457 5.012925 3.800506 3.657355 3.953751 5.045362 1.409593 2.801984 0.000000 5.678866 3.578754 4.673006 2.590929 2.881567 1.381817 1.362090 4.060841 5.748354 4.935118 5.718904 2.424036 1.429095 3.582672 4.395575 4.537556 3.868071 0.000000 4.697347 4.050545 2.410854 3.818834 4.394436 4.477156 4.572942 4.481425 4.410596 4.820076 3.795929 3.836599 3.657909 4.016463 2.787955 1.396538 2.442628 4.037145 0.000000 3.558794 4.530118 2.798172 4.335508 4.058298 3.701325 4.188153 3.096643 5.148801 5.353892 4.310490 3.879615 3.720096 4.737623 2.430177 2.433899 1.412468 3.634008 1.418091 0.000000 4.337645 3.613818 4.135805 4.101446 1.365288 1.371967 3.611837 3.261992 5.260602 4.429580 4.929635 2.259021 2.720844 4.439410 3.401931 4.708288 3.246077 2.370432 4.621523 3.911676 0.000000 1.267650 5.614933 3.774196 6.021146 3.968422 3.662338 5.256805 1.372780 6.120473 6.154947 4.981814 4.621797 4.923057 6.329072 2.497121 4.311979 1.519127 4.472400 3.862555 2.587107 3.420164 0.000000 7.214545 3.442773 3.478953 5.464671 4.819188 6.993505 7.936968 7.933414 1.106905 2.158813 2.126653 4.481395 5.560655 4.254346 4.500421 4.083177 5.778954 6.782302 5.439907 6.169049 6.123664 6.961565 0.000000 7.064120 2.756126 2.891153 4.223381 4.649269 6.384266 6.865782 7.449125 1.106545 2.188273 2.200319 3.898902 4.606705 3.072422 4.173620 2.890076 5.182637 5.889122 4.182154 5.179086 5.827262 6.579191 1.761941 0.000000 7.808578 2.105558 4.273176 4.089951 3.964836 6.016970 6.725713 7.857486 2.173998 1.103611 3.545315 3.325834 4.291608 2.838630 5.092291 4.659829 6.092768 5.618901 5.719449 6.352794 5.284093 7.240493 2.396738 2.551876 0.000000 6.347425 2.084277 3.471547 4.361090 2.667121 5.043293 6.331672 6.552561 2.202097 1.104567 2.833721 2.636548 3.980750 3.421382 3.890517 4.309868 4.969624 5.043588 5.302127 5.576851 4.027596 5.894081 2.578592 3.110009 1.783755 0.000000 5.584402 4.246615 2.118820 5.846379 4.941018 6.710133 7.733431 6.712841 2.179468 3.563646 1.104962 4.801933 5.723295 4.997653 3.117699 2.829544 4.357200 6.653167 4.135468 4.770919 5.943444 5.523469 2.420333 2.519275 4.332818 3.835101 0.000000 4.870133 3.657356 2.110222 5.600523 3.666219 5.741968 7.199564 5.928594 2.185230 2.879474 1.102238 3.927019 5.131925 4.808111 2.506226 3.377381 3.913262 5.953363 4.519617 4.738682 4.721190 4.822697 2.473287 3.108444 3.799671 2.638091 1.786565 0.000000 8.153687 2.191678 4.476079 2.159374 4.577922 5.596159 5.267436 7.661626 3.439895 2.913900 4.538395 3.282523 3.227393 1.088647 5.432738 4.005232 5.917423 4.616643 4.605494 5.531956 5.510718 7.272767 4.204283 2.914038 2.827789 3.907112 5.201996 5.270508 0.000000 2.731615 4.225022 2.114228 5.597293 3.062197 4.450400 6.197642 3.853945 3.901805 4.155022 2.648870 3.744225 4.714664 5.306199 1.091196 3.364537 2.183843 5.015637 3.877976 3.430399 3.514192 2.697357 4.531291 4.623258 5.238460 3.780363 3.275339 2.190603 6.082924 0.000000 5.986759 3.479047 2.113958 3.968808 4.788639 5.775755 5.964888 6.251324 2.846142 3.729991 2.653488 4.026839 4.263402 3.449674 3.356197 1.090810 3.891395 5.224250 2.187123 3.441900 5.561400 5.398405 3.740993 2.280692 4.439402 4.485164 2.760539 3.704046 3.605658 4.222818 0.000000 5.636998 4.628911 3.391466 3.928770 5.264649 5.094060 4.676397 5.231011 5.080047 5.496458 4.655955 4.525552 4.066617 4.263986 3.879447 2.149949 3.442131 4.426798 1.092037 2.193571 5.444463 4.767206 6.099836 4.639177 6.281033 6.111243 4.896653 5.481320 4.702000 4.968846 2.514832 0.000000 3.870235 5.368012 3.892320 4.790764 4.759828 3.817071 3.971197 2.926913 6.204930 6.323421 5.404521 4.591956 4.164167 5.429717 3.426782 3.427668 2.179069 3.745092 2.186388 1.094174 4.336686 2.830301 7.241812 6.186816 7.293512 6.539245 5.846446 5.809807 6.238827 4.345995 4.357155 2.539450 0.000000 4.014890 4.541808 4.709167 5.194548 2.094435 2.093003 4.456805 3.077593 5.923514 5.150103 5.429305 3.256264 3.814107 5.480451 3.743437 5.456799 3.579239 3.336454 5.376686 4.491326 1.093875 3.306511 6.692002 6.605523 6.017640 4.563266 6.403648 5.023900 6.536747 3.581832 6.367178 6.263192 4.858552 0.000000 6.603157 5.594215 6.427837 4.124138 4.806225 2.562378 1.019588 4.487616 7.747880 6.986514 7.630878 4.488807 3.362332 5.355801 6.010946 6.108857 5.108744 2.065497 5.235414 4.628961 3.923601 5.356117 8.805321 7.794692 7.628007 7.102160 8.492084 7.882997 6.281668 6.662186 6.813939 5.349709 4.223285 4.577501 0.000000 7.309863 4.797499 6.055477 2.826655 4.853275 3.292555 1.019780 5.518550 6.999699 6.268571 7.151091 4.056252 2.659493 4.166603 6.026114 5.480317 5.354323 2.068625 4.726048 4.618378 4.433672 6.050968 8.061518 6.841134 6.764205 6.636286 7.970661 7.604125 4.930513 6.819179 5.943978 4.624449 4.417066 5.356456 1.765162 0.000000 3.247419 5.577236 4.847631 5.357674 3.802285 2.214323 3.640709 1.030426 6.890094 6.511113 6.128707 4.305584 4.130059 6.050398 3.804190 5.079922 2.675692 3.141573 4.333093 3.037869 2.703964 2.105823 7.853054 7.255996 7.486773 6.300127 6.877340 6.071611 7.093069 4.176631 6.121620 5.000058 2.808420 2.738223 3.480226 4.569586 0.000000 2.579362 6.994146 5.723240 7.047995 5.000919 3.820616 5.362671 1.022660 7.936693 7.712787 6.924985 5.764671 5.809219 7.624228 4.461308 6.149981 3.393375 4.886515 5.463764 4.062094 3.951297 2.055865 8.799870 8.408760 8.745122 7.357837 7.545504 6.690666 8.652365 4.546750 7.237718 6.190293 3.795569 3.528259 5.070683 6.294989 1.763424 0.000000 0.3935090 0.3176301 0.2330678 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= 246 247 247 247 247 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 12443 LenP2D= 40846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.12D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 244 244 246 246 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -999.779039687589 -999.776619172151 0.002420515438 -999.752982664847 0.023636507304 -998.786730898083 0.966251766763 -998.786970804652 -0.000239906568 -999.108940536646 -0.321969731995 -998.994294144076 0.114646392571 -996.456485503568 2.537808640508 -999.928833109991 -3.472347606423 -1000.01913174256 -0.090298632568 -1000.07579273716 -0.056660994598 -1000.08294816193 -0.007155424769 -1000.09015310391 -0.007204941980 -1000.09075041658 -0.000597312669 -1000.09081933811 -0.000068921532 -1000.09084939103 -0.000030052925 -1000.09085312044 -0.000003729411 -1000.09085475516 -0.000001634717 -1000.09085500944 -0.000000254283 -1000.09085503954 -0.000000030093 -1000.09085504320 -0.000000003663 -1000.09085504336 -0.000000000157 -1000.09085504345 -0.000000000094 -1000.09085504346 -0.000000000005 -1000.09085504 24 9.956159600102e+02 -6.030911869168e+03 2.174090231682e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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. -7.77723764e-01 -2.00845561e+00 6.52579416e-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 8 7 7 7 7 7 7 7 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 -0.052584022 0.012178363 -0.050708771 0.008261036 0.000080264 0.005715500 -0.001071196 0.003830375 -0.000158427 0.005172889 0.002569352 0.008978267 0.004935820 -0.012984888 -0.006155714 0.003770652 -0.000465047 0.001974281 0.003404091 -0.003043375 -0.002393526 -0.001609905 0.000426339 0.001684160 -0.000114199 -0.015574046 -0.007072394 0.010027636 -0.003475261 -0.007971794 -0.012026194 -0.003924291 -0.012854514 0.000934829 0.013728987 0.010638824 -0.001864688 -0.007626352 -0.011152922 -0.011481988 0.012894204 -0.016419004 0.001628204 0.001176301 -0.011234677 0.000908203 -0.009834119 -0.002176885 0.000412734 0.011706064 -0.007082713 -0.007594214 0.001888696 -0.001720511 -0.001449947 -0.007746040 0.014006501 0.000342618 0.004382489 0.010661471 -0.001646590 0.005004131 0.001856866 0.047666864 -0.006439625 0.043769478 -0.000660882 0.007223760 0.002725347 0.001129259 0.001403460 -0.002330846 -0.005479404 0.006263745 0.004025822 -0.000170324 -0.003574171 0.009433774 0.006978908 0.005071047 0.003699606 -0.001375578 -0.002392935 0.011944909 0.001343948 -0.003238236 0.000861663 -0.002164970 -0.007340813 0.011250057 -0.001191376 0.007769676 -0.003621605 0.000074898 -0.000427338 -0.005164781 0.000728653 -0.001610809 -0.002907949 0.002244920 -0.006594208 0.005194418 -0.002352309 0.006584873 -0.001803309 0.000380664 -0.005729160 0.002643749 0.009074051 -0.005605633 0.004076018 -0.004583092 0.003444223 -0.002210369 0.052584022 0.011131100 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1000.10290972040 -1000.10297179450 -0.000062074099 -1000.10296502129 0.000006773210 -1000.10297333239 -0.000008311105 -1000.10304257502 -0.000069242633 -1000.10304404450 -0.000001469481 -1000.10304260262 0.000001441883 -1000.10304531839 -0.000002715773 -1000.10304540005 -0.000000081656 -1000.10304540219 -0.000000002142 -1000.10304540276 -0.000000000568 -1000.10304540276 0.000000000000 -1000.10304540285 -0.000000000085 -1000.10304540 13 9.955190698607e+02 -6.088167668956e+03 2.202577175226e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212162 IEndB= 212162 NGot= 402653184 MDV= 402521419 LenX= 402521419 LenY= 402457474 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.864164 -14.262017 -14.195000 -14.145727 -14.139731 -14.129717 -14.128846 -14.125186 -10.138178 -10.129106 -10.127504 -10.121184 -10.108550 -10.099724 -10.095051 -10.093495 -10.093262 -10.088956 -10.086581 -10.083479 -10.063893 -10.061731 -1.097496 -1.082697 -1.075334 -1.028588 -0.986773 -0.955396 -0.952536 -0.928332 -0.917411 -0.888104 -0.870748 -0.827752 -0.806437 -0.779307 -0.754407 -0.733634 -0.725528 -0.717078 -0.681742 -0.664730 -0.650038 -0.636845 -0.627508 -0.620028 -0.614775 -0.605961 -0.594797 -0.585967 -0.581392 -0.572275 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57.412473 57.400407 57.398643 57.395362 57.399622 57.399752 57.401827 57.379572 57.397163 57.387935 57.394370 80.071253 80.071880 80.073320 80.071885 80.068120 80.070105 80.068864 105.844722 9.955190698607D+02 PT11278.100S 2017-10-23T02:16:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N N N N N N 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 -0.175948 -0.192134 -0.065789 -0.047986 -0.076635 -0.082438 -0.591190 -0.609607 -0.399934 -0.405753 -0.373827 0.198562 -0.101000 -0.218129 -0.231484 -0.098900 0.282907 0.171886 -0.177126 -0.293005 -0.353338 0.122912 0.262997 0.236923 0.259710 0.255949 0.285509 0.249736 0.288098 0.335776 0.277603 0.272564 0.300444 0.262400 0.349935 0.358740 0.359237 0.362335 1.00000 -14.12972 -14.12885 -14.12519 -10.13818 -10.12911 -10.12750 -10.12118 -10.10855 -10.09972 -10.09505 -10.09350 -10.09326 -10.08896 -10.08658 -10.08348 -10.06389 -10.06173 -1.09750 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.86416 -14.26202 -14.19500 -14.14573 -14.13973 -14.12972 -14.12885 -14.12519 -10.13818 -10.12911 -10.12750 -10.12118 -10.10855 -10.09972 -10.09505 -10.09350 -10.09326 -10.08896 -10.08658 -10.08348 -10.06389 -10.06173 -1.09750 -1.08270 -1.07533 -1.02859 -0.98677 -0.95540 -0.95254 -0.92833 -0.91741 -0.88810 -0.87075 -0.82775 -0.80644 -0.77931 -0.75441 -0.73363 -0.72553 -0.71708 -0.68174 -0.66473 -0.65004 -0.63685 -0.62751 -0.62003 -0.61477 -0.60596 -0.59480 -0.58597 -0.58139 -0.57227 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13257 0.85912 0.97927 0.86984 1.04259 1.30214 1.01496 0.27091 0.44210 0.30695 1.15922 0.83095 0.82800 0.72562 1.10314 0.97725 1.00171 0.37974 0.06770 0.10372 1.15930 0.83091 0.84384 0.69992 1.03999 1.00965 1.00803 0.37671 0.04490 0.06172 1.15985 0.83021 0.88923 0.79495 0.90119 0.89453 1.09977 0.28117 -0.04920 0.25914 1.15974 0.83030 0.88151 0.76970 0.91409 0.92271 1.09612 0.29769 -0.09663 0.26776 1.15969 0.83043 0.87398 0.76332 0.90622 1.11177 0.92755 0.30367 0.27421 -0.03489 1.15906 0.83131 0.82201 0.75180 1.14628 1.01019 0.99734 0.45511 0.21403 0.21792 1.15914 0.83125 0.82819 0.74288 1.03094 0.98151 1.12449 0.26630 0.20184 0.44222 1.17427 0.81424 0.72477 0.63760 0.83740 0.88664 0.94554 0.01865 0.13160 0.22747 1.17428 0.81427 0.73132 0.67560 0.89828 0.92235 0.82842 0.09941 0.14544 0.10398 1.17435 0.81417 0.73919 0.66129 0.94505 0.86469 0.81885 0.14180 0.08546 0.11569 1.17427 0.81401 0.76645 0.26429 0.84817 0.83324 0.91719 0.20911 -0.11154 0.10301 1.17419 0.81399 0.75250 0.38004 0.87197 0.89073 0.88271 0.23797 -0.06262 0.14714 1.17441 0.81414 0.77815 0.45706 0.81285 0.96402 0.78944 0.20077 0.13702 0.11133 1.17444 0.81388 0.77334 0.51867 0.73380 0.82631 1.00668 0.16727 0.04789 0.18259 1.17439 0.81413 0.77115 0.47273 0.77120 0.98355 0.83161 0.19140 0.11015 -0.01879 1.17438 0.81387 0.76399 0.44044 0.76013 0.92313 0.91693 0.21917 -0.06644 -0.23868 1.17442 0.81403 0.77909 0.25338 0.78098 0.91669 0.84844 0.13896 0.14954 -0.04794 1.17438 0.81410 0.75999 0.54348 0.74296 0.91313 0.96170 0.20088 -0.05872 0.12093 1.17445 0.81396 0.76339 0.57736 0.70128 0.94112 0.94611 0.19055 0.08306 0.10026 1.17446 0.81414 0.78018 0.50096 0.76899 0.90821 0.87626 0.19997 0.16693 0.17310 1.17449 0.81404 0.78907 0.24482 0.82455 0.88061 0.79553 0.07201 0.14075 0.12785 0.50540 0.22667 0.51279 0.25028 0.50985 0.22798 0.50562 0.23330 0.50789 0.21030 0.51050 0.24456 0.50927 0.19898 0.50438 0.17185 0.50975 0.20607 0.50624 0.21730 0.50680 0.19332 0.51277 0.21351 0.48327 0.16626 0.48243 0.15457 0.47162 0.15115 0.48258 0.15638 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 O N N N N N N N 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 -0.220452 -0.177057 -0.074965 -0.060835 -0.042997 -0.115950 -0.605057 -0.608769 -0.398187 -0.393341 -0.360533 0.181810 -0.088628 -0.239189 -0.244885 -0.101514 0.293075 0.192402 -0.172820 -0.291532 -0.363205 0.136263 0.267934 0.236931 0.262165 0.261082 0.281813 0.244931 0.291748 0.323777 0.284180 0.276468 0.299875 0.273722 0.350473 0.362999 0.377229 0.361037 1.00000 -6.24917038e-01 -1.94468542e+00 6.58615964e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5884 -4.9429 1.6740 5.4551 -123.7010 -81.8685 -102.4981 11.6256 1.0182 21.9657 -21.0118 20.8207 0.1911 11.6256 1.0182 21.9657 83.5085 -33.1049 46.8945 16.5517 -47.1901 33.3298 18.1928 -13.0113 4.1618 5.2418 -2627.6544 -2255.2958 -1144.8427 387.8097 -189.3470 149.1164 -104.9406 -100.3697 -118.9909 -873.4703 -550.8084 -584.1636 52.2316 -62.1716 171.0174 0 -1000.1030454 7.797E-9 4.997E-5 -15.6217314,15.4796735,0.1420579,8.6433175,0.7569977,16.3309827 C01 [X(C14H16N7O1)] -0.3933474 -2.1073895 0.7686469 @ -0.000059200 0.000019891 -0.000118280 0.000028173 0.000059421 -0.000026104 0.000013779 0.000061244 0.000053266 -0.000065858 -0.000043549 -0.000044869 -0.000084583 -0.000036516 0.000016447 -0.000058832 -0.000043897 0.000038656 -0.000004759 -0.000017757 0.000017845 0.000118705 -0.000011643 0.000023907 0.000012001 0.000037215 0.000179037 0.000036287 0.000030839 -0.000093326 -0.000026511 0.000040952 -0.000025388 -0.000099499 0.000075887 0.000049106 0.000069223 0.000085307 -0.000039215 -0.000022570 -0.000015012 0.000059259 0.000043441 0.000039214 -0.000013945 -0.000017382 -0.000087082 -0.000008128 -0.000011749 -0.000020106 -0.000124163 0.000049890 -0.000034046 -0.000047145 0.000023073 -0.000067738 0.000066612 0.000054522 0.000094818 0.000047644 0.000025311 0.000034346 -0.000001817 -0.000083375 -0.000005343 0.000125799 0.000004021 0.000003432 -0.000042590 -0.000009451 -0.000026866 -0.000054249 0.000017003 -0.000031142 -0.000037274 0.000016336 -0.000068119 0.000081615 -0.000012120 -0.000009112 -0.000059403 -0.000000515 -0.000072798 0.000047794 -0.000022246 -0.000035551 0.000011761 0.000014187 0.000012397 0.000041792 0.000004778 0.000051159 -0.000006614 -0.000019763 0.000007193 -0.000017692 -0.000008566 -0.000006654 -0.000020345 0.000033617 -0.000038663 -0.000013006 0.000011661 0.000006018 -0.000012563 0.000016828 -0.000010721 0.000000444 -0.000013414 0.000055647 -0.000049885 0.000027561 -0.000032665 -0.000004982 282.19609999999983 AuxInfo=1/0/N:19,9,20,16,11,10,15,21,14,17,13,18,22,12,7,8,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:38O1NNN2N2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s3s9;s2s5;s4s12;s2s4;s3;s3;s15;s6s7s13;s16;s17s19;s5s6;s1s8s17;s9;s9;s10;s10;s11;s11;s14;s15;s16;s19;s20;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000191123 EM64L-G09RevD.01 23-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C14H16N7O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.19609999999983 1 1 AuxInfo=1/0/N:19,9,20,16,11,10,15,21,14,17,13,18,22,12,7,8,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:38O1NNN2N2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s3s9;s2s5;s4s12;s2s4;s3;s3;s15;s6s7s13;s16;s17s19;s5s6;s1s8s17;s9;s9;s10;s10;s11;s11;s14;s15;s16;s19;s20;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15892.inp" -scrdir="/scratch/" chk=000191123-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000191123 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 16 14 14 14 14 14 14 14 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 15.9949146 14.0030740 14.0030740 14.0030740 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 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 2 2 2 2 2 2 2 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 (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| 0.000174 0.000063 0.111042 0.027756 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.826585e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1889.9683460313 252 592 252 78 78 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 38 38 38 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 0 282.19609999999983 AuxInfo=1/0/N:19,9,20,16,11,10,15,21,14,17,13,18,22,12,7,8,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:38O1NNN2N2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s3s9;s2s5;s4s12;s2s4;s3;s3;s15;s6s7s13;s16;s17s19;s5s6;s1s8s17;s9;s9;s10;s10;s11;s11;s14;s15;s16;s19;s20;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.414037 0.000000 4.209060 3.171333 0.000000 7.102974 2.300121 4.345048 0.000000 4.739891 2.481986 3.379197 3.647339 0.000000 4.800032 4.093993 4.714395 3.774682 2.459523 0.000000 6.515681 4.690381 5.724944 3.108741 4.242846 2.366731 0.000000 2.344866 6.058232 4.805109 6.088318 4.221453 3.108920 4.624698 0.000000 6.512876 2.529585 2.583624 4.463924 4.003638 6.023366 6.875163 7.028124 0.000000 6.710775 1.475077 3.236998 3.724248 3.094729 5.218145 6.118548 6.822653 1.549739 0.000000 5.196496 3.266559 1.512726 5.015899 3.864113 5.748036 6.869728 6.066490 1.545670 2.636521 0.000000 5.533958 1.397979 3.219770 2.329442 1.365620 2.718543 3.697940 4.864358 3.532253 2.554422 3.752303 0.000000 6.028206 2.243558 3.951078 1.404109 2.490111 2.412442 2.447938 4.887931 4.535293 3.678996 4.774262 1.420574 0.000000 7.258467 1.407789 3.894857 1.347323 3.579168 4.512631 4.357828 6.646500 3.334119 2.594146 4.183202 2.243024 2.169252 0.000000 2.903408 3.787771 1.371182 4.839882 2.992210 4.062245 5.484676 3.608300 3.677115 3.991915 2.491366 3.320598 4.060929 4.654939 0.000000 4.946114 3.347574 1.382158 3.832763 4.089425 4.922543 5.340414 5.168359 3.096621 3.764228 2.506745 3.516590 3.778494 3.545498 2.392246 0.000000 2.391857 4.434711 2.419938 4.847572 3.377386 3.480637 4.736093 2.464213 4.856458 5.012925 3.800507 3.657356 3.953751 5.045362 1.409593 2.801984 0.000000 5.678867 3.578754 4.673006 2.590929 2.881568 1.381818 1.362090 4.060842 5.748355 4.935119 5.718904 2.424037 1.429095 3.582672 4.395576 4.537556 3.868072 0.000000 4.697347 4.050544 2.410854 3.818834 4.394436 4.477155 4.572942 4.481425 4.410596 4.820076 3.795929 3.836599 3.657909 4.016463 2.787955 1.396538 2.442628 4.037145 0.000000 3.558794 4.530117 2.798172 4.335507 4.058297 3.701325 4.188153 3.096643 5.148801 5.353891 4.310490 3.879614 3.720095 4.737623 2.430176 2.433899 1.412467 3.634008 1.418091 0.000000 4.337646 3.613819 4.135805 4.101446 1.365288 1.371967 3.611838 3.261993 5.260603 4.429580 4.929636 2.259021 2.720844 4.439411 3.401932 4.708289 3.246078 2.370433 4.621524 3.911676 0.000000 1.267650 5.614932 3.774197 6.021145 3.968422 3.662337 5.256805 1.372780 6.120474 6.154947 4.981814 4.621796 4.923057 6.329072 2.497121 4.311979 1.519126 4.472401 3.862555 2.587107 3.420165 0.000000 7.214546 3.442773 3.478953 5.464671 4.819188 6.993505 7.936969 7.933415 1.106904 2.158813 2.126653 4.481396 5.560654 4.254346 4.500421 4.083176 5.778955 6.782303 5.439907 6.169048 6.123664 6.961565 0.000000 7.064121 2.756127 2.891153 4.223381 4.649270 6.384267 6.865782 7.449126 1.106546 2.188274 2.200319 3.898903 4.606705 3.072423 4.173620 2.890075 5.182637 5.889123 4.182154 5.179086 5.827263 6.579192 1.761940 0.000000 7.808578 2.105558 4.273175 4.089951 3.964837 6.016970 6.725713 7.857486 2.173997 1.103611 3.545315 3.325834 4.291607 2.838630 5.092290 4.659829 6.092768 5.618901 5.719449 6.352793 5.284093 7.240493 2.396738 2.551877 0.000000 6.347426 2.084277 3.471547 4.361089 2.667122 5.043293 6.331672 6.552562 2.202096 1.104566 2.833721 2.636548 3.980750 3.421381 3.890517 4.309867 4.969624 5.043589 5.302127 5.576850 4.027596 5.894081 2.578592 3.110009 1.783754 0.000000 5.584403 4.246615 2.118820 5.846379 4.941018 6.710133 7.733431 6.712842 2.179468 3.563647 1.104963 4.801933 5.723295 4.997653 3.117699 2.829544 4.357200 6.653167 4.135468 4.770919 5.943445 5.523469 2.420333 2.519275 4.332818 3.835101 0.000000 4.870133 3.657356 2.110221 5.600523 3.666219 5.741968 7.199565 5.928595 2.185230 2.879473 1.102237 3.927020 5.131925 4.808111 2.506226 3.377381 3.913263 5.953364 4.519617 4.738682 4.721191 4.822697 2.473287 3.108444 3.799670 2.638091 1.786565 0.000000 8.153687 2.191677 4.476078 2.159374 4.577922 5.596159 5.267436 7.661626 3.439895 2.913900 4.538394 3.282523 3.227392 1.088646 5.432738 4.005232 5.917423 4.616643 4.605494 5.531955 5.510718 7.272767 4.204283 2.914038 2.827788 3.907111 5.201996 5.270507 0.000000 2.731615 4.225021 2.114228 5.597293 3.062197 4.450399 6.197642 3.853945 3.901805 4.155021 2.648870 3.744225 4.714663 5.306198 1.091196 3.364537 2.183843 5.015637 3.877976 3.430399 3.514192 2.697357 4.531291 4.623258 5.238459 3.780363 3.275339 2.190603 6.082923 0.000000 5.986759 3.479046 2.113958 3.968807 4.788639 5.775755 5.964888 6.251325 2.846142 3.729990 2.653488 4.026839 4.263401 3.449674 3.356197 1.090810 3.891396 5.224250 2.187124 3.441900 5.561400 5.398405 3.740992 2.280692 4.439401 4.485164 2.760538 3.704045 3.605657 4.222818 0.000000 5.636997 4.628910 3.391466 3.928769 5.264649 5.094059 4.676397 5.231011 5.080047 5.496458 4.655955 4.525551 4.066616 4.263986 3.879446 2.149949 3.442131 4.426798 1.092037 2.193571 5.444463 4.767205 6.099836 4.639177 6.281032 6.111242 4.896653 5.481319 4.702000 4.968846 2.514832 0.000000 3.870236 5.368012 3.892319 4.790763 4.759828 3.817071 3.971197 2.926913 6.204930 6.323421 5.404520 4.591955 4.164166 5.429717 3.426782 3.427668 2.179069 3.745092 2.186388 1.094174 4.336687 2.830301 7.241812 6.186816 7.293511 6.539244 5.846446 5.809806 6.238826 4.345995 4.357155 2.539449 0.000000 4.014890 4.541808 4.709167 5.194548 2.094435 2.093003 4.456806 3.077594 5.923514 5.150103 5.429305 3.256263 3.814107 5.480451 3.743437 5.456800 3.579239 3.336455 5.376686 4.491325 1.093874 3.306512 6.692003 6.605523 6.017640 4.563266 6.403648 5.023901 6.536747 3.581832 6.367178 6.263192 4.858552 0.000000 6.603157 5.594214 6.427836 4.124138 4.806224 2.562378 1.019588 4.487616 7.747880 6.986513 7.630877 4.488806 3.362332 5.355801 6.010946 6.108856 5.108744 2.065496 5.235413 4.628961 3.923601 5.356116 8.805321 7.794692 7.628007 7.102160 8.492084 7.882997 6.281667 6.662186 6.813938 5.349708 4.223284 4.577501 0.000000 7.309864 4.797499 6.055477 2.826655 4.853276 3.292555 1.019780 5.518551 6.999700 6.268572 7.151092 4.056252 2.659494 4.166603 6.026115 5.480317 5.354324 2.068625 4.726048 4.618378 4.433672 6.050969 8.061519 6.841135 6.764206 6.636286 7.970662 7.604125 4.930514 6.819179 5.943979 4.624449 4.417066 5.356456 1.765162 0.000000 3.247419 5.577235 4.847631 5.357674 3.802285 2.214323 3.640710 1.030426 6.890094 6.511113 6.128707 4.305583 4.130059 6.050398 3.804190 5.079922 2.675692 3.141573 4.333093 3.037868 2.703964 2.105822 7.853054 7.255997 7.486772 6.300127 6.877340 6.071611 7.093068 4.176630 6.121620 5.000057 2.808421 2.738223 3.480226 4.569586 0.000000 2.579362 6.994145 5.723240 7.047994 5.000918 3.820615 5.362671 1.022659 7.936693 7.712786 6.924985 5.764670 5.809218 7.624228 4.461308 6.149981 3.393375 4.886515 5.463763 4.062093 3.951296 2.055864 8.799870 8.408760 8.745121 7.357837 7.545504 6.690666 8.652364 4.546749 7.237717 6.190292 3.795569 3.528259 5.070682 6.294989 1.763423 0.000000 C14H16N7O(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 0 282.19609999999983 AuxInfo=1/0/N:19,9,20,16,11,10,15,21,14,17,13,18,22,12,7,8,6,5,4,3,2,1/CRV:1.3,3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,17.2,18.2,19.2,22.1/rA:38O1NNN2N2N2NNCCCC3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s2s9;s3s9;s2s5;s4s12;s2s4;s3;s3;s15;s6s7s13;s16;s17s19;s5s6;s1s8s17;s9;s9;s10;s10;s11;s11;s14;s15;s16;s19;s20;s21;s7;s7;s8;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3935089 0.3176301 0.2330678 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= 13530 NPrTT= 69888 LenC2= 12443 LenP2D= 40846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.12D-03 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 243 244 245 245 246 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -999.797730647491 -999.785706990859 0.012023656632 -999.725430376774 0.060276614086 -998.916137494773 0.809292882001 -998.915857095866 0.000280398906 -999.213845270508 -0.297988174642 -997.652040184333 1.561805086175 -999.174680622160 -1.522640437828 -999.812413502039 -0.637732879879 -999.886788918020 -0.074375415981 -1000.03347165548 -0.146682737465 -1000.09725644616 -0.063784790672 -1000.10094485504 -0.003688408883 -1000.10294142460 -0.001996569560 -1000.10298209159 -0.000040666990 -1000.10298853206 -0.000006440474 -1000.10298961252 -0.000001080452 -1000.10298975817 -0.000000145658 -1000.10298977346 -0.000000015287 -1000.10298977688 -0.000000003417 -1000.10298977937 -0.000000002491 -1000.10298978067 -0.000000001298 -1000.10298978109 -0.000000000423 -1000.10298978114 -0.000000000047 -1000.10298978117 -0.000000000031 -1000.10298978 25 9.955193461913e+02 -6.088168093146e+03 2.202577411142e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 850000000 NMat= 117 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= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.36D-14 1.00D-09 XBig12= 5.77D+02 1.11D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.36D-14 1.00D-09 XBig12= 1.90D+02 3.39D+00. 114 vectors produced by pass 2 Test12= 1.36D-14 1.00D-09 XBig12= 7.11D-01 5.68D-02. 114 vectors produced by pass 3 Test12= 1.36D-14 1.00D-09 XBig12= 3.27D-04 1.21D-03. 88 vectors produced by pass 4 Test12= 1.36D-14 1.00D-09 XBig12= 6.71D-08 1.61D-05. 11 vectors produced by pass 5 Test12= 1.36D-14 1.00D-09 XBig12= 7.18D-12 2.55D-07. 3 vectors produced by pass 6 Test12= 1.36D-14 1.00D-09 XBig12= 1.63D-15 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 558 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 191.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.804 -23.021 183.599 15.218 27.658 158.349 485.392 -68.519 376.749 54.944 121.740 359.334 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7103.200S 2017-10-23T02:46:31.000+02:00 -18.86416 -14.26202 -14.19500 -14.14572 -14.13974 -14.12970 -14.12884 -14.12516 -10.13818 -10.12910 -10.12751 -10.12117 -10.10855 -10.09972 -10.09504 -10.09349 -10.09327 -10.08897 -10.08656 -10.08348 -10.06389 -10.06172 -1.09750 -1.08269 -1.07534 -1.02858 -0.98677 -0.95539 -0.95254 -0.92834 -0.91740 -0.88810 -0.87075 -0.82775 -0.80644 -0.77931 -0.75441 -0.73363 -0.72553 -0.71707 -0.68174 -0.66473 -0.65004 -0.63684 -0.62751 -0.62003 -0.61478 -0.60596 -0.59480 -0.58597 -0.58139 -0.57228 -0.56625 -0.55051 -0.54232 -0.53666 -0.52481 -0.52259 -0.51753 -0.50871 -0.50162 -0.49515 -0.48705 -0.47768 -0.47087 -0.46421 -0.46229 -0.44978 -0.43118 -0.41132 -0.38576 -0.37788 -0.36714 -0.35635 -0.35280 -0.33328 -0.33016 -0.32211 -0.25451 -0.22845 -0.18722 -0.16730 -0.14881 -0.13506 -0.09501 -0.08864 -0.07027 -0.05401 -0.05221 -0.04544 -0.04116 -0.03266 -0.02956 -0.02527 -0.02283 -0.02003 -0.01096 -0.00518 -0.00318 0.00545 0.00955 0.01503 0.02001 0.02785 0.03504 0.04349 0.04637 0.05367 0.06125 0.06581 0.08104 0.08715 0.09388 0.09855 0.10103 0.10736 0.11434 0.11880 0.12594 0.13126 0.13440 0.14263 0.14840 0.15460 0.15742 0.16467 0.16606 0.17003 0.17954 0.18406 0.18633 0.18829 0.19219 0.20713 0.20968 0.22050 0.22830 0.23113 0.23967 0.24211 0.24538 0.25442 0.26066 0.27093 0.27866 0.28744 0.29062 0.29708 0.30522 0.31886 0.33143 0.34490 0.34843 0.35379 0.36235 0.36689 0.36962 0.38607 0.39416 0.40060 0.40703 0.41568 0.42547 0.42811 0.43906 0.44909 0.45902 0.46533 0.47925 0.48940 0.51222 0.52563 0.53012 0.54931 0.55815 0.57242 0.59387 0.60315 0.61723 0.62777 0.64434 0.64913 0.67505 0.69061 0.69688 0.70403 0.71853 0.72534 0.73194 0.74199 0.75547 0.76243 0.76944 0.78285 0.78840 0.79817 0.81198 0.83291 0.84112 0.85014 0.86995 0.88507 0.89168 0.90931 0.91975 0.94600 0.94893 0.95397 0.96896 0.98125 1.01102 1.01761 1.04364 1.05364 1.06791 1.09097 1.09504 1.13339 1.15205 1.17921 1.21924 1.22545 1.25539 1.29229 1.34814 1.36955 1.40440 1.42538 1.47989 1.56938 22.15449 22.23881 22.31879 22.33995 22.35376 22.39235 22.39521 22.42168 22.44635 22.46697 22.49237 22.50565 22.56254 22.59023 31.29512 31.33705 31.33954 31.36635 31.42181 31.43789 31.46362 41.42554 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 O N N N N N N N 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 -0.220455 -0.177107 -0.075120 -0.060866 -0.043131 -0.116110 -0.605171 -0.608816 -0.398184 -0.393385 -0.360402 0.181907 -0.088479 -0.239263 -0.244831 -0.101421 0.293476 0.192621 -0.172813 -0.291590 -0.363161 0.136174 0.267932 0.236933 0.262178 0.261066 0.281769 0.244885 0.291767 0.323699 0.284080 0.276488 0.299850 0.273715 0.350473 0.363001 0.377251 0.361041 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 O N N N N N N N C C C C C C C C C C C C C C -0.220455 -0.177107 -0.075120 -0.060866 -0.043131 -0.116110 0.108303 0.129476 0.106680 0.129859 0.166251 0.181907 -0.088479 0.052503 0.078868 0.182659 0.293476 0.192621 0.103675 0.008260 -0.089446 0.136174 1.00000 1.63613981e+00 -5.63767194e-01 1.48055508e+00 2.33803806e+02 -2.30210827e+01 1.83599495e+02 1.52176647e+01 2.76584943e+01 1.58348760e+02 -9.5928 -5.4450 -0.0010 -0.0008 -0.0004 8.5173 37.5189 43.4279 64.6981 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 37.4545 43.3570 64.6883 71.2441 82.7340 106.3060 134.7837 149.2329 161.1591 187.1108 198.1715 220.3522 261.2902 282.5778 297.9364 323.5858 334.6632 360.1545 389.9171 427.5427 452.4830 508.6135 532.0229 539.1860 559.4821 563.2351 568.7868 573.8154 597.9466 603.9935 622.1121 647.7673 668.3859 676.4219 685.3991 700.8328 707.7007 725.0011 746.7185 790.5768 811.0444 819.7776 828.7555 850.1028 866.0431 892.7339 901.7671 936.0923 938.1006 948.4555 960.6988 997.6726 1013.3458 1020.1292 1056.8610 1072.4723 1092.8856 1101.8904 1126.2233 1148.5021 1171.9967 1181.4072 1199.6218 1222.1973 1225.4710 1262.0319 1266.2173 1305.4202 1312.4422 1322.2850 1327.1860 1344.6888 1362.6351 1370.5824 1371.9504 1375.3599 1380.6996 1389.6082 1435.9520 1437.7657 1456.8092 1459.0847 1464.8662 1479.2473 1494.0997 1540.4027 1566.3315 1583.8275 1588.8502 1619.6488 1641.1361 1647.8939 3001.3037 3024.2386 3028.2038 3056.7397 3088.3058 3102.3221 3170.5168 3172.0595 3191.4423 3204.0156 3212.3291 3228.7925 3373.6980 3523.3432 3589.5255 3670.6773 6.3484 4.9803 6.8063 6.7181 5.2251 6.0417 5.5956 5.1166 4.1721 5.0726 3.2947 5.2230 3.0499 3.7148 2.9863 3.4857 3.9240 4.1484 2.8573 3.2189 3.1072 8.7847 3.6077 3.4029 1.4427 2.1301 3.2914 3.3520 1.3305 3.8418 1.3950 3.7473 7.4043 2.1897 5.6114 6.1240 3.7807 1.7457 1.9703 5.9297 1.5470 3.1600 1.5749 4.8128 2.1165 2.3995 1.6566 1.4000 1.5761 2.1115 2.3061 1.3808 5.3907 3.4752 2.4567 2.6361 1.8618 1.8834 1.9616 2.4352 3.7037 1.9131 1.1955 1.6885 2.0573 1.2385 1.8703 6.1592 4.8381 1.3945 1.8558 1.8089 1.3797 1.9273 2.9644 2.7852 1.7657 2.1567 2.0288 2.6655 1.1398 1.6500 1.5578 1.6365 1.7836 7.1827 5.5745 2.1065 3.3463 3.4645 2.3046 1.6927 1.0626 1.0628 1.0620 1.0982 1.1055 1.1043 1.0923 1.0928 1.0929 1.0951 1.1003 1.0990 1.0582 1.0454 1.0940 1.1052 0.0052 0.0055 0.0168 0.0201 0.0211 0.0402 0.0599 0.0671 0.0638 0.1046 0.0762 0.1494 0.1227 0.1748 0.1562 0.2150 0.2589 0.3170 0.2559 0.3467 0.3748 1.3389 0.6016 0.5829 0.2661 0.3981 0.6274 0.6503 0.2803 0.8258 0.3181 0.9264 1.9489 0.5903 1.5531 1.7722 1.1156 0.5406 0.6473 2.1836 0.5996 1.2512 0.6373 2.0492 0.9353 1.1267 0.7937 0.7228 0.8172 1.1191 1.2540 0.8098 3.2614 2.1308 1.6167 1.7864 1.3102 1.3473 1.4659 1.8926 2.9974 1.5732 1.0137 1.4861 1.8204 1.1622 1.7667 6.1840 4.9100 1.4365 1.9260 1.9271 1.5093 2.1331 3.2875 3.1042 1.9832 2.4537 2.4648 3.2464 1.4253 2.0697 1.9694 2.1098 2.3459 10.0417 8.0580 3.1134 4.9772 5.3547 3.6571 2.7083 5.6393 5.7270 5.7377 6.0457 6.2124 6.2619 6.4691 6.4786 6.5584 6.6235 6.6898 6.7503 7.0964 7.6460 8.3049 8.7737 4.9045 0.1937 0.5799 3.0916 1.5224 9.1445 13.6708 17.4829 0.5930 4.1004 3.1083 1.1678 5.5384 2.6628 0.7010 2.6445 1.0353 14.9282 3.5073 3.7260 2.6034 3.5260 1.8225 6.2945 1.3976 2.4121 7.4415 11.1748 147.1843 20.4363 2.2374 78.5109 10.2587 40.9325 5.7862 7.1096 2.3533 94.0684 214.4186 20.6195 20.2338 2.5304 13.6543 3.1070 5.7208 4.1780 6.7697 9.2010 10.1575 14.0154 0.5208 0.4710 6.6878 3.7295 7.7537 0.2651 2.8184 6.3876 5.7769 16.7155 38.7141 19.2287 1.4975 27.5493 28.1411 3.9298 10.7838 30.9837 35.2664 7.5728 25.6153 12.3989 1.6476 56.7430 35.9244 43.7460 4.4568 2.0300 12.9411 47.9863 26.5421 17.2195 24.0736 29.2174 17.4086 51.5186 0.5697 35.9579 84.5206 15.0528 495.7616 282.5821 9.7838 12.2456 5.9427 14.4678 2.4389 3.2267 0.2851 3.1394 1.5186 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