Gaussian 09 GINC-KIMIK2020 CBGUSER 000139095 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 206.1778999999999 0 1 AuxInfo=1/0/N:16,17,14,15,5,4,3,13,2,12,11,9,8,7,6,10,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s1s6;s7s10;s6;s7s12;s8;s8;s9s14;s9s15;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12565.inp" -scrdir="/scratch/" chk=000139095.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000139095 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 17 10 33 34 3 6 18 19 8 20 21 5 7 22 23 9 24 25 10 12 11 13 14 15 16 17 11 26 13 27 28 16 29 17 30 31 32 1.4105 1.0117 1.0125 1.5748 1.5217 1.0964 1.0984 1.5218 1.0969 1.0977 1.575 1.5217 1.0969 1.0979 1.5216 1.097 1.0979 1.3985 1.4045 1.4045 1.3984 1.4047 1.3985 1.3986 1.4046 1.3968 1.0886 1.3968 1.0878 1.0872 1.3967 1.0876 1.3968 1.0872 1.0873 1.0877 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 33 3 3 3 6 6 18 2 2 2 8 8 20 5 5 5 7 7 22 4 4 4 9 9 24 2 2 10 4 4 11 3 3 14 5 5 16 1 1 6 7 7 10 6 6 13 7 7 12 8 8 16 8 8 17 9 9 14 9 9 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 34 34 6 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 12 12 11 13 13 14 15 15 16 17 17 6 11 11 10 26 26 13 27 27 12 28 28 16 29 29 17 30 30 14 31 31 15 32 32 119.0797 118.6096 117.8416 114.5536 109.8919 107.7274 110.7189 108.4351 105.0192 114.542 109.3605 108.3635 109.593 108.9635 105.6333 114.5497 109.3919 108.2354 109.6656 108.9376 105.6757 114.5448 109.3941 108.243 109.6718 108.9178 105.6854 120.0679 119.2984 118.9331 119.2998 120.0668 118.933 119.2986 120.0686 118.9318 120.0743 119.2998 118.9293 122.0121 118.3149 119.1919 119.8589 119.694 119.4696 119.8543 120.4461 118.4683 119.1954 120.5197 118.9699 119.8552 120.4368 118.5011 119.1962 120.5226 118.9663 119.1963 120.523 118.967 119.855 120.4237 118.4855 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 34 34 6 6 6 18 18 18 19 19 19 3 3 18 18 19 19 2 2 20 20 21 21 7 7 7 22 22 22 23 23 23 5 5 22 22 23 23 4 4 24 24 25 25 2 2 12 12 2 2 10 10 4 4 13 13 4 4 11 11 3 3 15 15 3 3 14 14 5 5 17 17 5 5 16 16 1 1 6 6 6 6 27 27 8 8 29 29 8 8 30 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 10 10 10 10 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 17 6 11 6 11 8 20 21 8 20 21 8 20 21 10 12 10 12 10 12 14 15 14 15 14 15 9 24 25 9 24 25 9 24 25 11 13 11 13 11 13 16 17 16 17 16 17 1 11 1 11 13 27 13 27 10 26 10 26 12 28 12 28 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 7 26 7 26 7 28 7 28 9 31 9 31 9 32 9 32 -17.2419 170.7838 -173.0314 14.9943 -25.0348 -148.4828 96.8342 -150.411 86.141 -28.5419 95.6985 -27.7495 -142.4324 -64.8601 100.1273 60.0816 -134.931 174.7982 -20.2144 100.1469 -64.8385 -136.5299 58.4847 -21.3941 173.6205 -25.0045 -148.5846 96.7181 -148.5781 87.8418 -26.8556 96.7412 -26.8389 -141.5362 100.1145 -64.8741 -136.4585 58.5529 -21.2466 173.7647 -64.9012 100.1028 58.5301 -136.4659 173.7459 -21.2501 -23.1762 148.7299 171.782 -16.312 -149.0176 18.1135 16.141 -176.728 -149.0334 19.598 16.1262 -175.2424 148.7462 -18.027 -16.2971 176.9297 -149.0252 18.2364 16.1317 -176.6068 148.7425 -18.03 -16.2975 176.9299 148.7414 -18.0376 -16.3178 176.9032 -149.0245 18.0859 16.152 -176.7376 172.4728 3.8157 0.2667 -168.3903 0.2521 167.2318 -167.1315 -0.1519 0.2649 167.2511 -167.2415 -0.2553 0.2443 -167.114 167.2242 -0.1341 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 203 204 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8930 LenP2D= 30740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.21D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00374 0.01447 0.01512 0.01623 0.01654 0.01725 0.01746 0.01933 0.01982 0.02010 0.02033 0.02097 0.02106 0.02110 0.02128 0.02140 0.02153 0.02162 0.02176 0.02251 0.02637 0.02927 0.03640 0.05214 0.05368 0.05509 0.05841 0.06152 0.06736 0.07565 0.08291 0.08359 0.09199 0.09283 0.09363 0.11031 0.12178 0.13591 0.14535 0.15595 0.15729 0.15737 0.15776 0.15860 0.15881 0.15933 0.15949 0.16027 0.18708 0.19872 0.21513 0.22258 0.22379 0.22460 0.22854 0.23422 0.23557 0.24532 0.24746 0.25471 0.26376 0.28521 0.30184 0.30207 0.32806 0.33848 0.33904 0.33930 0.33948 0.34029 0.34030 0.34062 0.34391 0.34978 0.35026 0.35087 0.35097 0.35120 0.35136 0.35158 0.39247 0.41071 0.41305 0.41789 0.42882 0.43601 0.43929 0.44627 0.45270 0.45553 0.45591 0.45691 0.45725 0.45855 0.49945 RFO step: Lambda=-9.24028323D-07. 1 2 3 0.00105973 0.00000107 0.00000000 0.00004491 0.00004490 0.00004490 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 2.64562 1.91874 1.92004 3.05308 2.88375 2.09687 2.08929 2.88088 2.09185 2.08969 3.06898 2.87873 2.09021 2.09062 2.87846 2.09079 2.09005 2.70604 2.67533 2.67157 2.68092 2.68251 2.68048 2.68151 2.68239 2.68807 2.07617 2.67222 2.07423 2.07124 2.67206 2.07216 2.66804 2.07375 2.07378 2.07329 2.10540 2.09681 2.05907 1.97586 1.87751 1.88730 1.98055 1.88814 1.84831 1.95803 1.86829 1.90001 1.95201 1.91143 1.87118 1.97217 1.87768 1.87971 1.93294 1.92535 1.87221 1.97438 1.87729 1.87971 1.93497 1.92146 1.87218 2.11503 2.09943 2.04319 2.08752 2.11681 2.05728 2.10719 2.10921 2.04465 2.12074 2.09963 2.04252 2.10176 2.09150 2.08099 2.11771 2.08053 2.07118 2.12869 2.06735 2.07654 2.08157 2.09769 2.09221 2.10398 2.08446 2.08371 2.10296 2.08879 2.08077 2.10480 2.08617 2.08303 2.10781 2.08380 2.08208 -0.25004 3.03586 3.11938 0.12209 -0.29539 -2.44293 1.82297 -2.49783 1.63781 -0.37947 1.79635 -0.35119 -2.36847 -1.16861 1.72507 0.97785 -2.41165 3.02332 -0.36618 1.71322 -1.19747 -2.47035 0.90215 -0.39858 2.97392 -0.10971 -2.25257 2.01775 -2.24884 1.89149 -0.12137 2.02125 -0.12161 -2.13447 1.47060 -1.44462 -2.70460 0.66336 -0.63455 2.73341 -1.42671 1.49338 0.68378 -2.67931 2.75260 -0.61050 -0.35539 2.64275 3.02645 -0.25859 -2.65807 0.32585 0.24554 -3.05373 -2.67758 0.28410 0.24529 -3.07621 2.65888 -0.31865 -0.26013 3.04552 -2.65812 0.32340 0.26082 -3.04084 2.65446 -0.32953 -0.26421 3.03498 2.67123 -0.32421 -0.25577 3.03197 -2.67706 0.31584 0.25268 -3.03760 3.01639 0.05377 0.01738 -2.94523 0.01508 2.99313 -2.96804 0.01002 -0.00050 2.99520 -2.98209 0.01361 0.00748 -2.98557 2.99219 -0.00086 -0.00011 -0.00002 0.00000 -0.00022 -0.00005 0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00014 -0.00008 -0.00004 -0.00002 -0.00011 -0.00002 -0.00001 0.00018 -0.00003 -0.00007 0.00005 0.00001 0.00004 0.00002 0.00004 -0.00011 0.00003 -0.00011 0.00003 -0.00001 -0.00011 0.00000 -0.00012 0.00002 0.00002 0.00001 -0.00004 0.00006 -0.00003 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00001 -0.00010 0.00002 0.00006 0.00002 0.00002 -0.00001 -0.00010 0.00003 0.00009 0.00002 -0.00003 -0.00001 -0.00006 0.00004 0.00006 0.00001 -0.00005 -0.00001 0.00004 -0.00002 -0.00001 -0.00001 -0.00003 0.00005 -0.00002 0.00004 -0.00001 -0.00002 0.00004 -0.00001 0.00001 0.00004 -0.00004 0.00002 0.00003 -0.00004 0.00004 -0.00001 -0.00002 -0.00004 0.00004 0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00004 0.00005 0.00001 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 -0.00004 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00003 0.00001 -0.00002 0.00004 0.00004 -0.00001 0.00006 0.00006 0.00001 0.00001 0.00001 -0.00004 0.00006 0.00000 0.00005 -0.00002 0.00003 -0.00004 -0.00002 0.00003 0.00000 0.00005 -0.00004 0.00002 0.00001 0.00006 -0.00001 0.00004 -0.00008 -0.00003 -0.00005 0.00000 -0.00010 -0.00005 -0.00005 0.00001 0.00009 0.00004 0.00003 -0.00002 -0.00006 -0.00002 -0.00003 0.00001 0.00006 0.00002 0.00003 -0.00001 0.00010 0.00004 0.00005 -0.00002 -0.00009 -0.00004 -0.00004 0.00001 0.00006 0.00000 0.00001 -0.00005 0.00000 0.00006 -0.00005 0.00001 -0.00001 0.00005 -0.00005 0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00013 0.00001 0.00004 0.00010 0.00008 0.00015 0.00003 0.00013 0.00009 0.00005 0.00005 -0.00002 0.00006 0.00008 0.00003 0.00006 0.00004 0.00014 0.00001 0.00000 0.00004 -0.00001 0.00005 0.00004 0.00000 0.00001 0.00007 -0.00016 0.00007 0.00003 -0.00011 0.00001 -0.00010 0.00005 0.00006 0.00005 -0.00015 -0.00006 -0.00009 -0.00005 0.00010 -0.00024 0.00028 -0.00023 0.00013 -0.00017 -0.00013 0.00000 0.00024 -0.00005 0.00010 -0.00056 -0.00004 0.00014 0.00023 0.00020 0.00005 -0.00052 0.00016 -0.00024 0.00041 0.00003 0.00017 0.00008 -0.00003 -0.00002 0.00002 0.00002 0.00007 0.00005 0.00001 -0.00002 0.00010 -0.00003 0.00001 0.00005 0.00007 -0.00003 -0.00009 0.00017 0.00000 0.00005 0.00005 -0.00002 -0.00008 0.00008 -0.00002 -0.00003 0.00005 0.00002 0.00001 0.00005 -0.00005 0.00000 0.00012 -0.00003 -0.00005 0.00007 0.00003 0.00002 -0.00073 0.00039 -0.00036 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0.00023 -0.00033 0.00037 -0.00003 -0.00051 0.00066 0.00002 -0.00005 0.00027 -0.00013 -0.00004 0.00032 -0.00026 0.00015 0.00000 -0.00012 -0.00021 0.00023 0.00002 -0.00009 0.00017 -0.00008 0.00007 0.00002 -0.00005 0.00011 0.00000 -0.00001 -0.00013 0.00021 0.00000 0.00028 -0.00042 0.00248 0.00178 -0.00068 -0.00068 -0.00116 -0.00112 -0.00112 -0.00159 -0.00139 -0.00139 -0.00187 0.00039 0.00032 0.00101 0.00094 0.00063 0.00056 0.00067 0.00061 0.00066 0.00060 0.00068 0.00061 0.00269 0.00328 0.00256 0.00359 0.00417 0.00345 0.00271 0.00329 0.00258 -0.00115 -0.00220 -0.00145 -0.00251 -0.00139 -0.00245 -0.00236 -0.00146 -0.00224 -0.00134 -0.00249 -0.00159 -0.00083 -0.00011 -0.00072 0.00000 -0.00006 0.00014 -0.00007 0.00012 -0.00085 -0.00074 0.00008 0.00019 0.00091 0.00063 -0.00016 -0.00044 0.00025 0.00023 0.00036 0.00034 -0.00014 -0.00045 -0.00016 -0.00047 0.00113 0.00038 0.00018 -0.00058 -0.00078 -0.00019 0.00001 0.00060 0.00071 0.00054 0.00002 -0.00015 0.00012 0.00042 -0.00008 0.00022 -0.00040 0.00036 -0.00040 0.00036 -0.00004 -0.00064 0.00028 -0.00033 2.64541 1.91873 1.92006 3.05227 2.88380 2.09691 2.08930 2.88096 2.09178 2.08970 3.06843 2.87869 2.09010 2.09060 2.87836 2.09076 2.09008 2.70651 2.67517 2.67140 2.68097 2.68246 2.68059 2.68149 2.68247 2.68786 2.07624 2.67198 2.07433 2.07123 2.67178 2.07217 2.66783 2.07380 2.07384 2.07332 2.10503 2.09707 2.05876 1.97582 1.87792 1.88748 1.98066 1.88750 1.84829 1.95764 1.86843 1.90044 1.95214 1.91103 1.87134 1.97153 1.87814 1.88020 1.93230 1.92541 1.87255 1.97406 1.87791 1.88005 1.93433 1.92132 1.87237 2.11537 2.09910 2.04317 2.08796 2.11635 2.05751 2.10686 2.10958 2.04462 2.12023 2.10029 2.04254 2.10171 2.09177 2.08087 2.11767 2.08085 2.07092 2.12883 2.06734 2.07643 2.08136 2.09792 2.09223 2.10389 2.08463 2.08362 2.10303 2.08881 2.08072 2.10491 2.08617 2.08301 2.10768 2.08401 2.08208 -0.24976 3.03544 3.12186 0.12387 -0.29607 -2.44361 1.82182 -2.49895 1.63669 -0.38106 1.79496 -0.35258 -2.37034 -1.16822 1.72540 0.97886 -2.41071 3.02395 -0.36562 1.71389 -1.19686 -2.46969 0.90275 -0.39790 2.97453 -0.10702 -2.24929 2.02031 -2.24525 1.89566 -0.11792 2.02396 -0.11832 -2.13190 1.46945 -1.44683 -2.70605 0.66085 -0.63594 2.73096 -1.42906 1.49193 0.68154 -2.68065 2.75011 -0.61209 -0.35623 2.64265 3.02572 -0.25859 -2.65813 0.32598 0.24547 -3.05361 -2.67843 0.28336 0.24537 -3.07602 2.65979 -0.31802 -0.26029 3.04508 -2.65788 0.32363 0.26119 -3.04049 2.65433 -0.32997 -0.26437 3.03452 2.67237 -0.32383 -0.25559 3.03140 -2.67784 0.31566 0.25269 -3.03699 3.01710 0.05432 0.01740 -2.94539 0.01520 2.99355 -2.96812 0.01024 -0.00089 2.99556 -2.98249 0.01397 0.00744 -2.98622 2.99246 -0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000046 0.004692 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.399370e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 1 1 2 2 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 14 14 15 15 16 17 10 33 34 3 6 18 19 8 20 21 5 7 22 23 9 24 25 10 12 11 13 14 15 16 17 11 26 13 27 28 16 29 17 30 31 32 1.4 1.0154 1.016 1.6156 1.526 1.1096 1.1056 1.5245 1.107 1.1058 1.624 1.5234 1.1061 1.1063 1.5232 1.1064 1.106 1.432 1.4157 1.4137 1.4187 1.4195 1.4184 1.419 1.4195 1.4225 1.0987 1.4141 1.0976 1.0961 1.414 1.0965 1.4119 1.0974 1.0974 1.0971 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = -0.0001|-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 = -0.0001|-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 10 10 33 3 3 3 6 6 18 2 2 2 8 8 20 5 5 5 7 7 22 4 4 4 9 9 24 2 2 10 4 4 11 3 3 14 5 5 16 1 1 6 7 7 10 6 6 13 7 7 12 8 8 16 8 8 17 9 9 14 9 9 15 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 33 34 34 6 18 19 18 19 19 8 20 21 20 21 21 7 22 23 22 23 23 9 24 25 24 25 25 10 12 12 11 13 13 14 15 15 16 17 17 6 11 11 10 26 26 13 27 27 12 28 28 16 29 29 17 30 30 14 31 31 15 32 32 120.6307 120.1382 117.9761 113.2086 107.5731 108.1344 113.477 108.1826 105.9006 112.1869 107.0454 108.8628 111.8422 109.5169 107.2108 112.997 107.583 107.6993 110.7496 110.3143 107.2696 113.1234 107.5609 107.6992 110.8658 110.0916 107.2677 121.1823 120.2885 117.0664 119.6063 121.2844 117.8735 120.7332 120.8487 117.1496 121.5096 120.2997 117.0279 120.422 119.834 119.2322 121.3357 119.2056 118.6699 121.9648 118.4502 118.9772 119.2651 120.189 119.8746 120.549 119.4309 119.3876 120.4905 119.6791 119.2194 120.5962 119.5289 119.3487 120.7684 119.393 119.2945 -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 = 0.0001|-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|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 33 33 34 34 6 6 6 18 18 18 19 19 19 3 3 18 18 19 19 2 2 20 20 21 21 7 7 7 22 22 22 23 23 23 5 5 22 22 23 23 4 4 24 24 25 25 2 2 12 12 2 2 10 10 4 4 13 13 4 4 11 11 3 3 15 15 3 3 14 14 5 5 17 17 5 5 16 16 1 1 6 6 6 6 27 27 8 8 29 29 8 8 30 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 10 10 10 10 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 8 8 8 8 8 8 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 11 11 11 11 13 13 13 13 16 16 16 16 17 17 17 6 11 6 11 8 20 21 8 20 21 8 20 21 10 12 10 12 10 12 14 15 14 15 14 15 9 24 25 9 24 25 9 24 25 11 13 11 13 11 13 16 17 16 17 16 17 1 11 1 11 13 27 13 27 10 26 10 26 12 28 12 28 16 29 16 29 17 30 17 30 14 31 14 31 15 32 15 32 7 26 7 26 7 28 7 28 9 31 9 31 9 32 9 -14.3262 173.942 178.7273 6.9955 -16.9245 -139.9698 104.4486 -143.115 93.8397 -21.7419 102.9233 -20.1219 -135.7035 -66.9564 98.8395 56.0265 -138.1776 173.2234 -20.9808 98.1601 -68.61 -141.5404 51.6894 -22.837 170.3929 -6.2861 -129.0626 115.6088 -128.8491 108.3743 -6.9543 115.8089 -6.9677 -122.2963 84.2592 -82.7709 -154.9621 38.0078 -36.3573 156.6126 -81.7442 85.5645 39.1779 -153.5133 157.7122 -34.9791 -20.3625 151.4187 173.4026 -14.8161 -152.2962 18.6697 14.0682 -174.9659 -153.4142 16.2776 14.0542 -176.2541 152.3429 -18.2573 -14.9042 174.4956 -152.2993 18.5296 14.9441 -174.227 152.0896 -18.8804 -15.1382 173.8918 153.0505 -18.5756 -14.6547 173.7192 -153.3845 18.0965 14.4774 -174.0415 172.8264 3.0809 0.9961 -168.7494 0.8637 171.494 -170.0562 0.5741 -0.0284 171.6126 -170.8613 0.7798 0.4287 -171.0607 171.4398 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 0 206.1778999999999 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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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15906 0.83131 0.81136 0.78616 0.97609 1.18880 0.98172 0.21424 0.53104 0.22408 1.17428 0.81416 0.72338 0.66994 0.89947 0.84785 0.92070 0.16502 0.11609 0.26533 1.17427 0.81417 0.72357 0.67391 0.87933 0.86545 0.92660 0.13295 0.15041 0.23152 1.17428 0.81417 0.72457 0.67610 0.88308 0.85708 0.93036 0.13072 0.14604 0.24744 1.17428 0.81417 0.72445 0.67504 0.89321 0.84054 0.93639 0.16124 0.10753 0.26026 1.17426 0.81398 0.74574 0.38589 0.88636 0.83625 0.90418 -0.01859 0.09181 -0.20266 1.17437 0.81396 0.75610 0.39046 0.90035 0.76848 0.92205 -0.17189 0.18671 -0.29008 1.17436 0.81395 0.75573 0.39349 0.89992 0.77514 0.91979 -0.15811 0.19188 -0.27075 1.17437 0.81397 0.75569 0.39432 0.86960 0.80607 0.91821 -0.06401 0.09808 -0.26996 1.17438 0.81388 0.76473 0.36798 0.89105 0.82210 0.87006 -0.01352 0.13647 -0.12312 1.17427 0.81400 0.74300 0.54972 0.90777 0.82900 0.92120 0.15942 0.26903 0.24907 1.17438 0.81400 0.75373 0.53067 0.90348 0.78889 0.92957 0.09527 0.24523 0.17222 1.17431 0.81405 0.74539 0.54373 0.91476 0.80642 0.92522 0.16554 0.24707 0.11530 1.17437 0.81400 0.75433 0.53235 0.92067 0.77097 0.93333 0.13391 0.23338 0.14984 1.17435 0.81400 0.75092 0.54865 0.91975 0.78532 0.92731 0.10061 0.23851 0.15090 1.17436 0.81400 0.75151 0.54288 0.90585 0.79130 0.93447 0.10560 0.24264 0.14046 1.17438 0.81401 0.75376 0.53161 0.90782 0.79442 0.92229 0.14353 0.22054 0.15027 0.52099 0.27803 0.51890 0.25841 0.51738 0.26498 0.51920 0.26651 0.51726 0.26473 0.52012 0.27199 0.51734 0.26503 0.51951 0.26795 0.52092 0.24987 0.52187 0.24472 0.52120 0.24827 0.52054 0.24254 0.52151 0.24785 0.52154 0.24773 0.52161 0.24608 0.50044 0.20511 0.49981 0.20442 1.2961 0.7847 -1.1215 1.8851 -89.4311 -111.2437 -89.3163 -2.3642 -3.7645 -7.7588 7.2326 -14.5800 7.3474 -2.3642 -3.7645 -7.7588 15.3689 2.7307 -7.0552 6.9669 9.4449 -8.6245 4.0601 6.8293 -6.5357 -9.0918 -1821.4829 -1478.9658 -718.0921 33.7369 -41.3837 2.5155 -23.0880 -17.7363 -29.7798 -550.3847 -412.6505 -340.6222 -18.9795 -15.4982 19.2867 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 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,5,4,3,13,2,12,11,9,8,7,6,10,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s1s6;s7s10;s6;s7s12;s8;s8;s9s14;s9s15;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966043 0.000000 3.444843 1.615620 0.000000 4.926337 5.648195 5.880836 0.000000 5.422174 5.861341 5.654582 1.624032 0.000000 2.457815 1.526017 2.623383 4.298163 4.794089 0.000000 3.740230 4.295556 4.799177 1.523357 2.625106 2.857378 0.000000 3.666947 2.606629 1.524494 4.805557 4.300813 2.823238 4.021768 0.000000 4.712390 4.774868 4.297168 2.626900 1.523214 4.006954 2.821556 2.857746 0.000000 1.400004 2.577232 3.273457 3.814948 4.433525 1.431975 2.472589 3.195095 3.827282 0.000000 2.442311 3.820857 4.319743 2.539134 3.396535 2.462406 1.413735 3.765450 3.240077 1.422467 0.000000 3.718487 2.551910 3.540162 3.804922 4.411336 1.415726 2.444109 3.402753 3.878894 2.428941 2.789607 0.000000 4.232944 3.818776 4.545998 2.564720 3.409844 2.474582 1.418680 3.973856 3.344814 2.833170 2.426242 1.414080 0.000000 3.355282 3.524878 2.559486 4.428909 3.820823 3.392627 3.893696 1.419523 2.460775 3.128849 3.396286 4.097882 4.335301 0.000000 4.678265 3.253123 2.560025 4.444915 3.810964 3.203620 3.846702 1.418447 2.461440 3.835799 4.099152 3.159448 3.513010 2.421701 0.000000 3.948575 4.510081 3.812638 3.405955 2.567689 3.937888 3.330727 2.460656 1.418993 3.461799 3.116328 4.301576 4.063548 1.413991 2.804432 0.000000 5.116118 4.296636 3.809673 3.424550 2.552793 3.771298 3.271713 2.457159 1.419460 4.107148 3.866097 3.414691 3.167273 2.802057 1.411865 2.420540 0.000000 2.835966 1.109613 2.219007 6.424641 6.739747 2.215653 5.019378 3.447135 5.682572 2.912818 4.307227 3.402687 4.660335 4.158880 4.294516 5.233703 5.337731 0.000000 4.013564 1.105604 2.223625 6.143616 6.359389 2.145702 4.797387 3.191930 5.301654 3.461893 4.587241 2.623419 4.006098 4.344685 3.457697 5.266730 4.558525 1.767995 0.000000 4.508336 2.209992 1.106959 6.711365 6.382909 3.437932 5.662760 2.192066 4.978047 4.301376 5.333522 4.130826 5.216678 3.404849 2.842981 4.634119 4.235841 2.750488 2.313753 0.000000 3.227933 2.233443 1.105815 6.424493 6.194197 3.228399 5.366861 2.161785 4.838537 3.509917 4.627293 4.376068 5.331406 2.663098 3.455906 4.045135 4.602791 2.342047 3.023650 1.781172 0.000000 5.845990 6.301890 6.646396 1.106089 2.224007 4.925596 2.176686 5.596938 3.385575 4.639466 3.422827 4.147345 2.756143 5.388941 5.017757 4.382767 3.915666 7.123086 6.646567 7.392615 7.293043 0.000000 5.015465 6.272793 6.504136 1.106310 2.225728 4.895383 2.171338 5.463685 3.302263 4.114349 2.706251 4.610384 3.441923 4.846309 5.311712 3.756321 4.338168 6.926926 6.887122 7.422287 6.899938 1.781544 0.000000 5.800308 6.633572 6.314043 2.223932 1.106400 5.588594 3.385440 4.929691 2.178264 5.005622 3.889516 5.372539 4.387082 4.164158 4.631248 2.768236 3.431315 7.435168 7.236905 7.093761 6.707042 2.859876 2.297772 0.000000 6.387726 6.475072 6.268155 2.225509 1.106009 5.448695 3.299102 4.892214 2.168154 5.301428 4.311629 4.827460 3.755715 4.623971 4.107058 3.444227 2.712115 7.434181 6.820180 6.865391 6.923224 2.297976 2.946546 1.781530 0.000000 2.658518 4.677310 4.997180 2.745625 3.531627 3.445305 2.172895 4.366428 3.556836 2.174862 1.098663 3.886988 3.423565 3.649313 4.833538 3.184714 4.489467 5.042510 5.543031 6.062513 5.115218 3.725314 2.476727 3.706880 4.557939 0.000000 4.608790 2.755540 3.777178 4.667395 5.157385 2.165565 3.429434 3.824016 4.565150 3.423201 3.886702 1.097635 2.169869 4.786753 3.365215 5.097439 3.789865 3.627575 2.361726 4.086378 4.734594 4.848827 5.559524 6.185324 5.397689 4.983486 0.000000 5.328796 4.671663 5.350868 2.805772 3.582802 3.456177 2.185820 4.700316 3.753944 3.928947 3.425991 2.178298 1.096053 5.144722 3.944059 4.743839 3.401314 5.569112 4.664521 5.885549 6.226820 2.570065 3.783255 4.619735 3.604168 4.338075 2.491827 0.000000 3.089332 3.781744 2.783785 5.174129 4.681393 3.822760 4.580967 2.178795 3.444003 3.337477 3.778563 4.790857 5.131564 1.096539 3.419475 2.173355 3.898291 4.140113 4.731913 3.671398 2.427879 6.200904 5.416463 4.864200 5.571269 3.833310 5.517298 6.033666 0.000000 5.349960 3.325239 2.790611 5.200105 4.666433 3.526063 4.512906 2.181211 3.444385 4.472234 4.873077 3.287791 3.849650 3.421860 1.097379 3.901561 2.170312 4.388299 3.171662 2.688276 3.822680 5.617135 6.149494 5.567810 4.790384 5.719334 3.122264 4.111746 4.334830 0.000000 4.153802 5.320535 4.672895 3.567202 2.800472 4.662063 3.729057 3.445289 2.180088 3.884075 3.339110 5.104470 4.733338 2.173638 3.901682 1.097395 3.419973 5.915752 6.170014 5.558310 4.715878 4.606061 3.591432 2.575409 3.781105 3.030064 5.995058 5.433016 2.489973 4.998814 0.000000 6.014029 4.992371 4.668439 3.593672 2.772516 4.405095 3.628796 3.441015 2.178822 4.878098 4.525771 3.710662 3.280600 3.898985 2.170930 3.418972 1.097139 6.078020 5.058957 4.957551 5.556483 3.772618 4.613765 3.738287 2.492127 5.202554 3.886328 3.146366 4.995137 2.484386 4.333251 0.000000 1.015352 2.692968 3.256439 5.841503 6.289944 2.679545 4.571559 3.888813 5.445771 2.107004 3.364614 4.060983 4.841131 3.808068 4.997455 4.657387 5.666968 2.209204 3.714839 4.214167 2.885390 6.723516 5.998497 6.717626 7.214561 3.669738 4.782845 5.920964 3.428788 5.528575 4.949697 6.567301 0.000000 1.016041 3.970774 4.293914 5.032385 5.551150 3.378005 4.051260 4.340925 4.997966 2.102559 2.644857 4.527617 4.812356 3.719420 5.369737 4.107289 5.641286 3.810465 5.025960 5.376361 3.952271 6.006196 4.899759 5.746157 6.590486 2.427333 5.489901 5.895218 3.299350 6.147127 4.038641 6.561047 1.741025 0.000000 0.7396952 0.5393639 0.4587729 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= 201 201 201 201 201 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 9316 NPrTT= 47379 LenC2= 8933 LenP2D= 30687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.25D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 200 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.376828159308 -673.476690816014 -0.099862656706 -673.676669229304 -0.199978413290 -673.670950219174 0.005719010130 -673.683727957880 -0.012777738705 -673.684554464224 -0.000826506345 -673.684617805259 -0.000063341035 -673.684624595691 -0.000006790432 -673.684872793506 -0.000248197814 -673.684872973046 -0.000000179540 -673.684873428456 -0.000000455411 -673.684873841326 -0.000000412870 -673.684873871895 -0.000000030569 -673.684873873384 -0.000000001489 -673.684873873624 -0.000000000240 -673.684873873635 -0.000000000011 -673.684873873632 0.000000000003 -673.684873874 17 6.708423089861e+02 -4.023686321363e+03 1.449938179696e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.09924588e-01 3.08726027e-01 -4.41237088e-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 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001947359 -0.003447340 0.008535843 0.000374010 0.006581302 0.009254797 0.001225375 -0.009691710 -0.008674290 0.002103790 0.011043121 -0.003923818 -0.004618564 -0.009634949 0.003584947 0.016987651 -0.016460345 0.016778800 -0.013496653 -0.001794879 -0.009731281 0.020072544 0.003195914 -0.002483700 -0.016895426 0.010686941 0.004982639 0.011174920 0.008825725 -0.024491028 -0.013353943 0.003097605 0.001055223 0.000359333 -0.002513074 -0.001976732 -0.005380247 0.000858677 0.010009437 0.003051254 0.000333786 -0.005049167 0.000002297 -0.001324606 0.005370805 0.000430035 0.001084784 -0.005185944 -0.002306259 0.000706763 0.004202760 0.009460378 -0.001862766 -0.004807691 -0.000078224 0.000566658 0.005517950 0.005876679 -0.002139248 0.006575729 0.001177472 0.000056313 -0.005895290 -0.007360316 0.000690086 0.004665628 -0.000031288 0.001701665 -0.005962569 -0.005664555 0.003100084 -0.006039744 -0.001874338 -0.001062935 0.005565318 -0.002191296 0.000719146 -0.005639800 0.004548073 -0.001450185 0.004522601 -0.004858509 0.001809919 0.004206052 0.004986042 -0.001206241 -0.003848373 0.003514993 -0.003265971 0.005049754 -0.004211681 0.000747947 -0.005424410 -0.005422971 -0.000360676 0.003842958 0.004582782 -0.000430547 -0.000941696 -0.000235997 0.000839036 -0.003645709 0.024491028 0.006793789 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -673.696691418046 -673.696793335764 -0.000101917719 -673.696792165063 0.000001170701 -673.696793873419 -0.000001708356 -673.696483966214 0.000309907205 -673.696484858650 -0.000000892436 -673.696484412495 0.000000446155 -673.696485058339 -0.000000645844 -673.696485074914 -0.000000016575 -673.696485076173 -0.000000001259 -673.696485076368 -0.000000000195 -673.696485076373 -0.000000000005 -673.696485076386 -0.000000000013 -673.696485076 13 6.700473993429e+02 -4.010152763015e+03 1.443706508478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223077879. IVT= 145914 IEndB= 145914 NGot= 939524096 MDV= 720753678 LenX= 720753678 LenY= 720711621 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.000929 -9.935055 -9.902509 -9.898486 -9.897016 -9.896827 -9.896521 -9.895614 -9.894485 -9.891581 -9.888379 -9.888039 -9.887639 -9.887187 -9.885477 -9.881334 -9.876439 -0.832726 -0.770252 -0.748036 -0.724972 -0.676554 -0.673769 -0.658521 -0.644651 -0.606472 -0.590360 -0.542511 -0.530015 -0.527435 -0.518728 -0.495290 -0.464878 -0.448034 -0.421664 -0.416215 -0.403329 -0.393774 -0.388578 -0.380053 -0.377100 -0.370819 -0.360541 -0.355136 -0.340806 -0.335544 -0.315285 -0.313080 -0.309009 -0.295448 -0.293568 -0.287327 -0.285163 -0.272011 -0.265676 -0.246603 -0.210735 -0.191381 -0.183188 -0.156977 -0.036287 -0.027242 -0.022171 0.004245 0.052410 0.081987 0.085442 0.087509 0.100129 0.103287 0.116328 0.122403 0.129517 0.133083 0.136749 0.141620 0.145541 0.156928 0.161199 0.168816 0.182922 0.185032 0.187907 0.195452 0.199736 0.216293 0.223683 0.227695 0.228610 0.234653 0.240729 0.254173 0.260550 0.264635 0.269916 0.287825 0.292059 0.301895 0.303599 0.317226 0.328063 0.329901 0.335119 0.339954 0.346738 0.351221 0.360921 0.367915 0.370432 0.376950 0.388897 0.394952 0.398425 0.402790 0.405322 0.409485 0.411982 0.415989 0.419738 0.427529 0.434879 0.440029 0.443602 0.460529 0.470073 0.486286 0.493735 0.504917 0.530128 0.545807 0.559385 0.572189 0.578727 0.592468 0.597034 0.622360 0.624081 0.639124 0.653565 0.657632 0.673090 0.694604 0.710694 0.722705 0.730203 0.745006 0.759191 0.775401 0.782194 0.797984 0.811420 0.816588 0.824053 0.851091 0.881130 0.893547 0.919355 0.931142 0.934791 0.955822 0.960427 0.987231 1.011970 1.038831 1.048932 1.079000 1.085245 1.090784 1.102498 1.124235 1.146442 1.156874 1.164240 1.187682 1.198379 1.201011 1.221203 1.228092 1.241773 1.267923 1.328014 1.365812 1.431463 1.478720 1.493060 1.527946 1.574644 22.277382 22.430379 22.520569 22.586730 22.594619 22.599177 22.621556 22.636648 22.661120 22.672248 22.683573 22.713399 22.735630 22.742812 22.784510 22.846385 31.529547 22.046554 15.956365 15.958539 15.958361 15.955266 15.956037 15.958153 15.958392 15.955549 15.955044 15.954616 15.954590 15.955001 15.954843 15.954984 15.953827 15.954891 1.826154 1.456450 1.550238 1.412768 1.417022 1.568241 1.586224 1.670566 1.571282 1.461938 1.392843 1.459230 1.494641 1.437408 1.330987 1.317884 1.188890 1.306324 1.155091 1.242320 1.233653 1.276142 1.072551 1.038151 1.191386 1.214986 1.211549 1.275945 1.251604 1.314153 1.220263 1.237212 1.299089 1.332992 1.321013 1.257419 1.339276 1.323284 1.238724 1.208111 1.251292 1.283052 1.444342 1.321342 1.438783 1.511440 1.533608 1.231279 1.640293 1.126774 1.521608 1.050114 1.308040 1.158877 1.145109 1.205194 1.104127 1.219629 1.183314 1.225845 1.309404 1.289295 1.301971 1.358683 1.311967 1.324767 1.245618 1.394776 1.157666 1.548271 1.573990 1.550207 1.150256 0.995794 1.087984 1.149162 1.235695 1.159602 1.132919 1.386524 1.339177 1.364989 1.297598 1.432674 1.407628 1.274364 1.427837 1.592048 1.514582 1.920621 2.160884 1.669909 1.930574 1.926973 1.815021 1.930468 2.104627 2.039998 1.992582 2.105919 2.536369 2.237090 2.439823 1.878545 1.852280 2.069768 2.017563 1.789685 1.724870 2.032991 1.715891 1.813789 2.067788 2.341039 2.204235 2.402952 2.539006 2.359193 2.145869 3.091167 2.373775 1.988722 2.487915 2.689174 2.548854 1.838940 2.498603 2.064877 2.339111 2.133301 2.041500 2.258810 1.958432 2.455788 2.340488 2.145218 2.630726 2.753104 2.743834 2.980396 2.987411 2.976412 3.039257 3.015693 2.974315 2.999974 2.861268 3.055574 2.815269 2.814197 2.845117 3.011974 2.977317 3.016742 2.755305 2.671584 2.570725 2.874444 2.684701 2.789717 2.859701 2.744722 2.663064 2.716787 2.807660 2.847411 3.033306 2.888643 3.058159 3.508215 57.416142 57.400289 57.422047 57.413427 57.405854 57.404505 57.408877 57.400901 57.390048 57.385615 57.393365 57.383669 57.394510 57.394104 57.379792 57.389175 80.071781 6.700473993429D+02 PT2858.100S 2017-07-12T08:19:52.000+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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.703855 -0.596223 -0.572183 -0.583824 -0.587121 0.382773 0.549482 0.504592 0.503645 0.295990 -0.616491 -0.407443 -0.451790 -0.417165 -0.410324 -0.403073 -0.412630 0.200985 0.222692 0.217640 0.214292 0.218001 0.207895 0.217622 0.212544 0.229216 0.233410 0.230530 0.236918 0.230634 0.230729 0.232311 0.294450 0.295770 0.00000 -9.89683 -9.89652 -9.89561 -9.89449 -9.89158 -9.88838 -9.88804 -9.88764 -9.88719 -9.88548 -9.88133 -9.87644 -0.83273 -0.77025 -0.74804 -0.72497 -0.67655 -0.67377 -0.65852 -0.64465 -0.60647 -0.59036 -0.54251 -0.53001 -0.52743 -0.51873 -0.49529 -0.46488 -0.44803 -0.42166 -0.41621 -0.40333 -0.39377 -0.38858 -0.38005 -0.37710 -0.37082 -0.36054 -0.35514 -0.34081 -0.33554 -0.31528 -0.31308 -0.30901 -0.29545 -0.29357 -0.28733 -0.28516 -0.27201 -0.26568 -0.24660 -0.21074 -0.19138 -0.18319 -0.15698 -0.03629 -0.02724 -0.02217 0.00425 0.05241 0.08199 0.08544 0.08751 0.10013 0.10329 0.11633 0.12240 0.12952 0.13308 0.13675 0.14162 0.14554 0.15693 0.16120 0.16882 0.18292 0.18503 0.18791 0.19545 0.19974 0.21629 0.22368 0.22769 0.22861 0.23465 0.24073 0.25417 0.26055 0.26464 0.26992 0.28782 0.29206 0.30189 0.30360 0.31723 0.32806 0.32990 0.33512 0.33995 0.34674 0.35122 0.36092 0.36792 0.37043 0.37695 0.38890 0.39495 0.39843 0.40279 0.40532 0.40949 0.41198 0.41599 0.41974 0.42753 0.43488 0.44003 0.44360 0.46053 0.47007 0.48629 0.49374 0.50492 0.53013 0.54581 0.55939 0.57219 0.57873 0.59247 0.59703 0.62236 0.62408 0.63912 0.65357 0.65763 0.67309 0.69460 0.71069 0.72270 0.73020 0.74501 0.75919 0.77540 0.78219 0.79798 0.81142 0.81659 0.82405 0.85109 0.88113 0.89355 0.91936 0.93114 0.93479 0.95582 0.96043 0.98723 1.01197 1.03883 1.04893 1.07900 1.08524 1.09078 1.10250 1.12424 1.14644 1.15687 1.16424 1.18768 1.19838 1.20101 1.22120 1.22809 1.24177 1.26792 1.32801 1.36581 1.43146 1.47872 1.49306 1.52795 1.57464 22.27738 22.43038 22.52057 22.58673 22.59462 22.59918 22.62156 22.63665 22.66112 22.67225 22.68357 22.71340 22.73563 22.74281 22.78451 22.84639 31.52955 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -14.00093 -9.93505 -9.90251 -9.89849 -9.89702 -9.89683 -9.89652 -9.89561 -9.89449 -9.89158 -9.88838 -9.88804 -9.88764 -9.88719 -9.88548 -9.88133 -9.87644 -0.83273 -0.77025 -0.74804 -0.72497 -0.67655 -0.67377 -0.65852 -0.64465 -0.60647 -0.59036 -0.54251 -0.53001 -0.52743 -0.51873 -0.49529 -0.46488 -0.44803 -0.42166 -0.41621 -0.40333 -0.39377 -0.38858 -0.38005 -0.37710 -0.37082 -0.36054 -0.35514 -0.34081 -0.33554 -0.31528 -0.31308 -0.30901 -0.29545 -0.29357 -0.28733 -0.28516 -0.27201 -0.26568 -0.24660 -0.21074 -0.19138 -0.18319 -0.15698 -0.03629 -0.02724 -0.02217 0.00425 0.05241 0.08199 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5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 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 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.15903 0.83134 0.80890 0.78501 0.98102 1.20263 0.96834 0.21785 0.54914 0.20549 1.17433 0.81418 0.72241 0.68215 0.89091 0.83472 0.91780 0.16686 0.12275 0.27171 1.17432 0.81418 0.72319 0.68411 0.87460 0.85088 0.92176 0.13205 0.15936 0.24237 1.17433 0.81418 0.72391 0.69233 0.87616 0.84012 0.92934 0.13312 0.15487 0.26373 1.17433 0.81419 0.72393 0.68866 0.88576 0.82859 0.93112 0.15968 0.12026 0.27556 1.17431 0.81400 0.74552 0.40940 0.87834 0.82838 0.89684 -0.02900 0.10743 -0.20346 1.17440 0.81396 0.75688 0.40543 0.89474 0.76406 0.91769 -0.18966 0.19875 -0.31198 1.17440 0.81396 0.75613 0.41036 0.89371 0.76913 0.91453 -0.15636 0.19809 -0.28180 1.17440 0.81397 0.75632 0.41048 0.86848 0.79609 0.91225 -0.08288 0.11296 -0.28841 1.17442 0.81393 0.76361 0.38945 0.88942 0.80796 0.86011 -0.03831 0.14100 -0.10962 1.17430 0.81404 0.74078 0.57337 0.89484 0.82732 0.91691 0.14176 0.27427 0.22439 1.17441 0.81403 0.75292 0.54421 0.89823 0.78422 0.92332 0.10257 0.24193 0.15368 1.17434 0.81409 0.74462 0.56204 0.90439 0.80451 0.91661 0.15657 0.25838 0.13449 1.17440 0.81402 0.75305 0.54545 0.91197 0.77118 0.92506 0.13266 0.24037 0.13196 1.17439 0.81403 0.75087 0.56276 0.91101 0.78037 0.91906 0.09305 0.24539 0.15550 1.17440 0.81402 0.75133 0.55845 0.89862 0.78498 0.92585 0.10296 0.24916 0.16201 1.17440 0.81404 0.75273 0.55146 0.90453 0.78854 0.91487 0.13794 0.22017 0.12977 0.51579 0.28501 0.51553 0.26252 0.51329 0.26920 0.51593 0.27601 0.51465 0.27135 0.51546 0.27554 0.51460 0.27182 0.51507 0.27099 0.51679 0.27086 0.51816 0.26127 0.51733 0.25558 0.51698 0.25788 0.51736 0.25932 0.51790 0.25584 0.51737 0.26190 0.49716 0.20344 0.49708 0.20533 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.708751 -0.597809 -0.576828 -0.602080 -0.602084 0.378247 0.575719 0.507849 0.526333 0.308022 -0.581971 -0.389521 -0.470054 -0.400110 -0.406437 -0.421789 -0.388439 0.199196 0.221945 0.217512 0.208056 0.214003 0.209003 0.213583 0.213935 0.212353 0.220575 0.227091 0.225141 0.223325 0.226261 0.220731 0.299401 0.297592 0.00000 5.00395897e-01 1.67505480e-01 -5.41650884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2719 0.4258 -1.3767 1.9221 -88.6917 -112.7302 -88.4287 -3.6207 -3.9986 -7.0782 7.9252 -16.1133 8.1881 -3.6207 -3.9986 -7.0782 12.0747 -4.0418 -11.4640 3.0122 5.0872 -8.1301 5.7225 5.3437 -3.5790 -6.4194 -1882.9025 -1432.4605 -735.0392 55.2039 -58.4282 32.7512 -40.1339 -32.6541 -46.3002 -559.6458 -419.5397 -342.0151 -24.1611 -12.7134 23.8318 0 -673.6964851 4.253E-9 6.858E-5 5.892166,-11.9798529,6.0876868,-2.6919116,-2.9728537,-5.2624964 C01 [X(C16H17N1)] 0.5003959 0.1675055 -0.5416509 @ -0.000113251 -0.000007041 0.000084121 -0.000051566 -0.000138982 -0.000031131 0.000114420 0.000081685 0.000003591 -0.000095292 0.000030356 -0.000024741 -0.000003516 0.000051736 -0.000050869 0.000039133 -0.000072291 0.000148788 0.000103348 -0.000200349 -0.000154136 0.000002354 0.000074068 0.000066035 -0.000001043 0.000166423 0.000093371 -0.000080503 0.000024526 -0.000299734 -0.000024940 -0.000028665 0.000108778 -0.000094325 -0.000005495 -0.000110260 0.000014460 -0.000057026 0.000118179 -0.000081395 0.000030116 -0.000013929 -0.000148469 0.000038633 -0.000007643 0.000134810 0.000050821 0.000003922 0.000120410 -0.000014192 0.000045526 0.000021916 0.000007450 0.000036528 -0.000043650 0.000024008 0.000011098 0.000001471 0.000020801 -0.000008597 -0.000038324 -0.000013000 -0.000003149 0.000064638 -0.000006941 -0.000007364 0.000036986 0.000038473 0.000025761 0.000035341 -0.000043036 -0.000006277 0.000019347 -0.000054179 -0.000017961 0.000031988 -0.000000143 -0.000040128 -0.000000452 -0.000005391 0.000037674 0.000017235 0.000018772 0.000006293 -0.000009511 -0.000006082 -0.000012550 -0.000007449 -0.000017964 0.000013643 -0.000007114 -0.000019573 -0.000027116 -0.000009262 -0.000017890 0.000006313 -0.000009795 0.000022228 0.000010500 0.000061999 0.000028143 -0.000004534 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,5,4,3,13,2,12,11,9,8,7,6,10,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s1s6;s7s10;s6;s7s12;s8;s8;s9s14;s9s15;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000139095 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H17N)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 206.1778999999999 0 1 AuxInfo=1/0/N:16,17,14,15,5,4,3,13,2,12,11,9,8,7,6,10,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s1s6;s7s10;s6;s7s12;s8;s8;s9s14;s9s15;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15983.inp" -scrdir="/scratch/" chk=000139095-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 000139095 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 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000399 0.000126 0.096519 0.029703 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.164857e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.7023595328 204 476 204 60 60 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 34 34 34 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 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,5,4,3,13,2,12,11,9,8,7,6,10,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s1s6;s7s10;s6;s7s12;s8;s8;s9s14;s9s15;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.966043 0.000000 3.444844 1.615620 0.000000 4.926336 5.648195 5.880835 0.000000 5.422174 5.861342 5.654582 1.624032 0.000000 2.457815 1.526017 2.623382 4.298163 4.794089 0.000000 3.740230 4.295556 4.799177 1.523357 2.625106 2.857378 0.000000 3.666947 2.606629 1.524495 4.805557 4.300813 2.823238 4.021768 0.000000 4.712390 4.774868 4.297169 2.626900 1.523214 4.006954 2.821557 2.857746 0.000000 1.400004 2.577233 3.273457 3.814948 4.433525 1.431976 2.472589 3.195095 3.827283 0.000000 2.442311 3.820858 4.319744 2.539134 3.396535 2.462407 1.413734 3.765450 3.240077 1.422467 0.000000 3.718487 2.551909 3.540161 3.804922 4.411336 1.415726 2.444109 3.402752 3.878894 2.428941 2.789607 0.000000 4.232944 3.818776 4.545998 2.564720 3.409844 2.474582 1.418680 3.973856 3.344814 2.833170 2.426242 1.414080 0.000000 3.355283 3.524878 2.559487 4.428908 3.820822 3.392626 3.893696 1.419522 2.460774 3.128849 3.396286 4.097881 4.335301 0.000000 4.678265 3.253124 2.560025 4.444915 3.810964 3.203619 3.846702 1.418447 2.461441 3.835799 4.099152 3.159447 3.513009 2.421701 0.000000 3.948576 4.510082 3.812638 3.405954 2.567689 3.937888 3.330727 2.460656 1.418993 3.461800 3.116328 4.301576 4.063548 1.413991 2.804432 0.000000 5.116118 4.296637 3.809673 3.424550 2.552793 3.771298 3.271714 2.457159 1.419460 4.107149 3.866098 3.414691 3.167274 2.802056 1.411865 2.420540 0.000000 2.835966 1.109612 2.219007 6.424641 6.739747 2.215652 5.019377 3.447135 5.682572 2.912818 4.307227 3.402686 4.660335 4.158880 4.294515 5.233703 5.337731 0.000000 4.013565 1.105605 2.223625 6.143616 6.359389 2.145702 4.797387 3.191930 5.301654 3.461893 4.587242 2.623419 4.006098 4.344685 3.457697 5.266731 4.558526 1.767996 0.000000 4.508336 2.209992 1.106959 6.711365 6.382909 3.437932 5.662760 2.192067 4.978048 4.301376 5.333523 4.130826 5.216678 3.404850 2.842982 4.634119 4.235841 2.750488 2.313753 0.000000 3.227934 2.233444 1.105816 6.424493 6.194197 3.228400 5.366861 2.161786 4.838537 3.509917 4.627294 4.376068 5.331406 2.663099 3.455906 4.045135 4.602791 2.342047 3.023650 1.781172 0.000000 5.845991 6.301890 6.646396 1.106090 2.224008 4.925596 2.176686 5.596938 3.385576 4.639466 3.422827 4.147345 2.756143 5.388941 5.017757 4.382767 3.915667 7.123085 6.646567 7.392616 7.293044 0.000000 5.015465 6.272793 6.504137 1.106309 2.225728 4.895383 2.171339 5.463685 3.302264 4.114349 2.706251 4.610384 3.441922 4.846308 5.311712 3.756321 4.338168 6.926925 6.887123 7.422287 6.899939 1.781544 0.000000 5.800308 6.633573 6.314043 2.223932 1.106400 5.588594 3.385440 4.929691 2.178264 5.005622 3.889516 5.372539 4.387082 4.164157 4.631248 2.768236 3.431315 7.435167 7.236905 7.093761 6.707042 2.859877 2.297772 0.000000 6.387726 6.475073 6.268155 2.225510 1.106009 5.448696 3.299103 4.892214 2.168153 5.301428 4.311629 4.827460 3.755715 4.623971 4.107058 3.444226 2.712115 7.434181 6.820180 6.865391 6.923225 2.297976 2.946546 1.781531 0.000000 2.658518 4.677310 4.997180 2.745625 3.531627 3.445305 2.172895 4.366428 3.556836 2.174862 1.098662 3.886988 3.423565 3.649313 4.833538 3.184715 4.489468 5.042509 5.543031 6.062513 5.115219 3.725314 2.476727 3.706880 4.557940 0.000000 4.608790 2.755540 3.777177 4.667395 5.157385 2.165564 3.429434 3.824016 4.565150 3.423201 3.886702 1.097635 2.169868 4.786753 3.365214 5.097439 3.789866 3.627575 2.361726 4.086378 4.734594 4.848827 5.559524 6.185324 5.397689 4.983486 0.000000 5.328796 4.671664 5.350868 2.805772 3.582802 3.456177 2.185820 4.700316 3.753945 3.928948 3.425991 2.178298 1.096053 5.144721 3.944059 4.743838 3.401315 5.569112 4.664521 5.885550 6.226821 2.570065 3.783255 4.619735 3.604168 4.338075 2.491827 0.000000 3.089332 3.781744 2.783785 5.174129 4.681393 3.822760 4.580967 2.178795 3.444004 3.337477 3.778563 4.790856 5.131564 1.096540 3.419476 2.173356 3.898291 4.140113 4.731913 3.671398 2.427879 6.200904 5.416463 4.864200 5.571269 3.833310 5.517297 6.033666 0.000000 5.349960 3.325240 2.790611 5.200105 4.666433 3.526063 4.512907 2.181211 3.444385 4.472235 4.873078 3.287791 3.849650 3.421859 1.097379 3.901561 2.170312 4.388299 3.171662 2.688276 3.822680 5.617135 6.149495 5.567810 4.790384 5.719334 3.122264 4.111746 4.334830 0.000000 4.153802 5.320535 4.672896 3.567201 2.800472 4.662064 3.729057 3.445289 2.180089 3.884075 3.339110 5.104469 4.733338 2.173638 3.901683 1.097396 3.419973 5.915751 6.170014 5.558311 4.715878 4.606061 3.591432 2.575409 3.781105 3.030064 5.995058 5.433016 2.489973 4.998814 0.000000 6.014029 4.992371 4.668439 3.593672 2.772516 4.405095 3.628797 3.441015 2.178822 4.878099 4.525771 3.710662 3.280600 3.898985 2.170930 3.418972 1.097140 6.078020 5.058957 4.957551 5.556483 3.772619 4.613765 3.738288 2.492128 5.202554 3.886328 3.146367 4.995137 2.484386 4.333251 0.000000 1.015352 2.692967 3.256438 5.841502 6.289944 2.679544 4.571559 3.888813 5.445771 2.107004 3.364614 4.060983 4.841130 3.808067 4.997454 4.657387 5.666968 2.209204 3.714840 4.214167 2.885390 6.723515 5.998497 6.717625 7.214561 3.669737 4.782844 5.920964 3.428787 5.528574 4.949697 6.567300 0.000000 1.016041 3.970775 4.293915 5.032385 5.551149 3.378005 4.051260 4.340926 4.997966 2.102559 2.644858 4.527617 4.812356 3.719420 5.369737 4.107290 5.641287 3.810466 5.025961 5.376362 3.952271 6.006196 4.899760 5.746156 6.590486 2.427333 5.489901 5.895219 3.299350 6.147128 4.038641 6.561048 1.741026 0.000000 C16H17N 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 0 206.1778999999999 AuxInfo=1/0/N:16,17,14,15,5,4,3,13,2,12,11,9,8,7,6,10,1/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3/rA:34NCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;s4;s2;s4;s3;s5;s1s6;s7s10;s6;s7s12;s8;s8;s9s14;s9s15;s2;s2;s3;s3;s4;s4;s5;s5;s11;s12;s13;s14;s15;s16;s17;s1;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7396952 0.5393639 0.4587728 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= 9316 NPrTT= 47379 LenC2= 8933 LenP2D= 30687. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.25D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 200 200 200 200 201 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -673.406856865766 -673.498203465014 -0.091346599248 -673.684447926286 -0.186244461272 -673.675143528679 0.009304397607 -673.695671256975 -0.020527728296 -673.696496837769 -0.000825580794 -673.696582086796 -0.000085249028 -673.696594115901 -0.000012029104 -673.696594898740 -0.000000782839 -673.696539335541 0.000055563199 -673.696540211679 -0.000000876137 -673.696539992298 0.000000219381 -673.696540288634 -0.000000296336 -673.696540293062 -0.000000004428 -673.696540294257 -0.000000001195 -673.696540294368 -0.000000000111 -673.696540294359 0.000000000010 -673.696540294374 -0.000000000015 -673.696540294 18 6.700470756855e+02 -4.010152296491e+03 1.443706320979e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078219. IVT= 146254 IEndB= 146254 NGot= 939524096 MDV= 720753338 LenX= 720753338 LenY= 720711281 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 939523548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222941947. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 8.64D-15 1.00D-09 XBig12= 4.84D+02 7.87D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 8.64D-15 1.00D-09 XBig12= 1.76D+02 1.62D+00. 102 vectors produced by pass 2 Test12= 8.64D-15 1.00D-09 XBig12= 7.85D-01 9.60D-02. 102 vectors produced by pass 3 Test12= 8.64D-15 1.00D-09 XBig12= 1.97D-04 1.03D-03. 60 vectors produced by pass 4 Test12= 8.64D-15 1.00D-09 XBig12= 2.38D-08 1.27D-05. 3 vectors produced by pass 5 Test12= 8.64D-15 1.00D-09 XBig12= 2.50D-12 1.22D-07. 3 vectors produced by pass 6 Test12= 8.64D-15 1.00D-09 XBig12= 1.25D-15 2.53D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 474 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 161.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.417 8.640 116.979 3.078 -9.234 163.140 436.967 27.060 179.527 18.224 -37.410 382.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2931.700S 2017-07-12T08:32:21.000+02:00 -14.00094 -9.93506 -9.90252 -9.89848 -9.89702 -9.89684 -9.89651 -9.89560 -9.89448 -9.89157 -9.88840 -9.88805 -9.88765 -9.88721 -9.88547 -9.88135 -9.87643 -0.83273 -0.77026 -0.74803 -0.72497 -0.67655 -0.67377 -0.65853 -0.64465 -0.60647 -0.59036 -0.54251 -0.53002 -0.52743 -0.51873 -0.49529 -0.46488 -0.44804 -0.42166 -0.41621 -0.40333 -0.39377 -0.38858 -0.38005 -0.37711 -0.37081 -0.36054 -0.35514 -0.34081 -0.33554 -0.31528 -0.31308 -0.30901 -0.29546 -0.29357 -0.28733 -0.28516 -0.27201 -0.26568 -0.24660 -0.21074 -0.19138 -0.18318 -0.15698 -0.03629 -0.02725 -0.02217 0.00424 0.05240 0.08198 0.08543 0.08750 0.10012 0.10328 0.11633 0.12241 0.12952 0.13308 0.13677 0.14161 0.14554 0.15693 0.16119 0.16881 0.18292 0.18503 0.18791 0.19545 0.19973 0.21627 0.22367 0.22770 0.22860 0.23463 0.24074 0.25415 0.26054 0.26463 0.26990 0.28780 0.29206 0.30188 0.30359 0.31723 0.32805 0.32990 0.33513 0.33994 0.34672 0.35107 0.36090 0.36791 0.37043 0.37692 0.38877 0.39493 0.39838 0.40275 0.40530 0.40948 0.41195 0.41597 0.41973 0.42752 0.43489 0.44000 0.44359 0.46050 0.47005 0.48631 0.49370 0.50492 0.53014 0.54581 0.55937 0.57221 0.57875 0.59248 0.59704 0.62237 0.62406 0.63911 0.65355 0.65764 0.67308 0.69461 0.71067 0.72270 0.73022 0.74500 0.75919 0.77542 0.78220 0.79800 0.81141 0.81660 0.82405 0.85110 0.88111 0.89355 0.91935 0.93115 0.93479 0.95582 0.96044 0.98722 1.01196 1.03884 1.04892 1.07899 1.08523 1.09074 1.10251 1.12420 1.14640 1.15689 1.16426 1.18768 1.19837 1.20100 1.22122 1.22810 1.24176 1.26794 1.32792 1.36580 1.43146 1.47873 1.49305 1.52794 1.57462 22.27738 22.43037 22.52057 22.58673 22.59462 22.59917 22.62156 22.63665 22.66112 22.67225 22.68356 22.71340 22.73563 22.74281 22.78450 22.84638 31.52954 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 N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.708790 -0.598498 -0.576445 -0.602088 -0.601958 0.378116 0.575962 0.507867 0.526191 0.308037 -0.581930 -0.389287 -0.470200 -0.400284 -0.406438 -0.421920 -0.388261 0.199310 0.222109 0.217438 0.207983 0.213975 0.208992 0.213539 0.213919 0.212426 0.220519 0.227104 0.225259 0.223322 0.226313 0.220714 0.299405 0.297598 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 N C C C C C C C C C C C C C C C C -0.111786 -0.177079 -0.151025 -0.179121 -0.174499 0.378116 0.575962 0.507867 0.526191 0.308037 -0.369504 -0.168768 -0.243096 -0.175025 -0.183116 -0.195607 -0.167547 0.00000 4.69731428e-01 -2.57140224e-01 5.34178008e-01 2.04417452e+02 8.64017450e+00 1.16979147e+02 3.07796205e+00 -9.23399622e+00 1.63139801e+02 -19.2756 -10.4641 -0.0007 -0.0005 0.0011 15.7892 63.4285 76.1381 123.2066 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.1212 76.0638 123.1763 152.4038 188.8600 233.7424 242.2685 277.4134 297.3873 314.6211 331.1612 337.2070 361.4658 400.1535 421.2579 426.0988 449.8116 486.7755 507.4639 526.5213 556.9272 584.4439 629.6719 660.2827 679.0373 715.8413 720.4682 734.4609 753.6500 779.8305 789.5348 794.0510 803.6298 820.0233 852.9278 866.4517 881.6435 883.4379 913.4992 929.4616 941.0361 944.8723 973.4295 984.8923 1010.9222 1033.9251 1097.5148 1124.2101 1155.3044 1161.2644 1165.2666 1169.8527 1185.6301 1190.4381 1194.0312 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