Gaussian 09 GINC-KIMIK2034 CBGUSER 000227416 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,3,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:31O1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8s9;s3;s1s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14318.inp" -scrdir="/scratch/" chk=000227416.chk nprocshared=4 mem=7500MB #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 000227416 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 30 31 4 5 11 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 12 28 29 1.2275 1.3785 1.015 1.0146 1.5383 1.5364 1.5324 1.1004 1.5299 1.0949 1.0995 1.5272 1.0957 1.096 1.5304 1.0986 1.0951 1.528 1.0986 1.0963 1.5301 1.0974 1.0979 1.5291 1.0987 1.0941 1.0955 1.0984 1.5095 1.0971 1.0964 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 30 4 4 4 5 5 11 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 12 12 28 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 30 31 31 5 11 13 11 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 2 11 11 122.7329 120.7654 116.5001 116.4692 109.7366 105.9432 111.4616 105.2994 107.3014 115.3789 111.3807 106.6046 110.8161 107.397 104.504 117.7162 109.1008 109.956 109.039 106.9758 103.0422 114.4622 107.2145 111.897 106.3328 110.9037 105.3838 117.4263 107.0448 110.0314 107.4928 108.8164 105.3192 116.7771 109.4481 107.4214 109.4248 107.3912 105.7907 114.9607 106.5451 110.7003 107.8974 111.3331 104.7303 114.6493 110.7047 106.4105 111.6809 107.2803 105.4921 111.9944 110.093 110.2354 107.0293 110.3053 107.0137 123.7558 124.4353 111.809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 31 31 5 5 5 11 11 11 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 3 3 28 28 29 29 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 1 11 1 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 12 28 29 12 28 29 12 28 29 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 1 2 1 2 1 2 -179.4528 0.5752 0.0746 -179.8974 43.876 -83.578 163.0057 171.6731 44.2191 -69.1972 -72.7902 159.7558 46.3395 63.767 -61.1155 -173.4376 -63.1812 171.9363 59.6142 -179.2112 55.9063 -56.4157 174.67 55.7182 -62.1155 -54.7989 -173.7507 68.4156 59.9988 -58.953 -176.7867 -103.2846 139.0448 23.967 24.4523 -93.2183 151.7039 138.0244 20.3537 -94.7241 -62.4464 176.6694 62.7215 62.4667 -58.4175 -172.3654 173.257 52.3728 -61.5751 69.709 -55.2676 -169.6777 -172.1189 62.9045 -51.5056 -58.0497 176.9737 62.5636 -46.069 -165.5341 81.1492 74.5813 -44.8838 -158.2005 -171.8382 68.6966 -44.6201 -68.7887 58.6548 172.7963 56.1997 -176.3568 -62.2153 170.582 -61.9745 52.167 102.7947 -24.1501 -139.2821 -138.4936 94.5616 -20.5704 -24.1016 -151.0463 93.8217 -30.6477 149.3242 90.0972 -89.931 -153.8227 26.1491 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 186 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5841 LenP2D= 20224. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 1.87D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00283 0.00337 0.00393 0.00566 0.00645 0.01031 0.01908 0.01960 0.01996 0.02097 0.03128 0.03181 0.03266 0.03499 0.03596 0.04043 0.04167 0.04431 0.04534 0.04611 0.04683 0.04738 0.04781 0.05068 0.05388 0.05396 0.05537 0.06785 0.07099 0.07297 0.08029 0.08729 0.08887 0.08943 0.08996 0.09132 0.09289 0.09324 0.09376 0.12526 0.12592 0.12803 0.12844 0.13051 0.14659 0.14913 0.15751 0.16013 0.17644 0.18690 0.20691 0.22029 0.23034 0.24478 0.26125 0.27581 0.27714 0.28462 0.28810 0.29204 0.29425 0.29547 0.29954 0.30314 0.33536 0.33691 0.33730 0.33833 0.33843 0.33847 0.33887 0.33946 0.34056 0.34072 0.34094 0.34130 0.34209 0.34227 0.34306 0.34493 0.35304 0.36652 0.45218 0.45395 0.49506 0.81749 RFO step: Lambda=-1.25046290D-07. 1 2 0.00112103 0.00000079 0.00000066 0.00000031 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 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 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 2.39449 2.62348 1.92394 1.92785 2.94494 2.93587 2.93527 2.09748 2.94188 2.09446 2.09637 2.92532 2.09200 2.09566 2.93398 2.09495 2.09519 2.93618 2.09740 2.09743 2.93377 2.09915 2.09760 2.94298 2.09485 2.09187 2.09628 2.09484 2.89771 2.09583 2.09242 2.13102 2.06965 2.08252 2.02475 1.90861 1.87078 1.95961 1.83952 1.84873 2.02680 1.92334 1.86199 1.90010 1.90182 1.84040 2.06997 1.88791 1.87440 1.89652 1.88547 1.83594 2.01917 1.89374 1.91981 1.86332 1.91634 1.84223 2.03915 1.86658 1.92057 1.88442 1.90122 1.84119 2.06434 1.88714 1.88149 1.88888 1.88107 1.84995 2.00573 1.87332 1.92303 1.90609 1.90460 1.84391 2.02061 1.91260 1.86568 1.91314 1.89876 1.84435 1.96573 1.89454 1.92971 1.86607 1.93895 1.86432 2.11919 2.14377 2.02010 3.12504 -0.03279 -0.01633 3.10902 0.72801 -1.44230 2.85142 2.96562 0.79531 -1.19415 -1.32096 2.79192 0.80246 1.15729 -1.01096 -2.98438 -1.05502 3.05991 1.08649 -3.05966 1.05528 -0.91815 2.89052 0.82770 -1.21192 -1.11929 3.10108 1.06146 0.87973 -1.18309 3.06047 -1.76278 2.42782 0.42066 0.41944 -1.67314 2.60288 2.41827 0.32568 -1.68149 -1.09246 3.07823 1.08675 1.07156 -1.04093 -3.03241 3.05475 0.94226 -1.04922 1.16917 -0.98369 -2.97651 -3.00493 1.12539 -0.86743 -1.01604 3.11428 1.12146 -0.82683 -2.95046 1.33314 1.27623 -0.84739 -2.84698 -3.01578 1.14378 -0.85580 -1.14189 1.03230 3.02308 1.01011 -3.09889 -1.10811 3.00359 -1.10541 0.88536 1.76368 -0.41022 -2.41910 -2.41377 1.69551 -0.31337 -0.40604 -2.57995 1.69436 -0.77188 2.38620 1.30760 -1.81751 -2.94757 0.21051 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00006 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00005 0.00000 -0.00003 0.00027 -0.00015 -0.00010 0.00001 -0.00003 0.00005 -0.00004 0.00005 -0.00008 -0.00003 0.00004 -0.00005 0.00009 0.00002 -0.00002 0.00000 0.00005 0.00010 -0.00003 0.00004 -0.00003 0.00005 0.00008 -0.00003 -0.00023 0.00002 0.00004 -0.00016 -0.00012 0.00028 -0.00006 -0.00053 -0.00016 0.00057 0.00009 0.00010 -0.00016 -0.00036 0.00025 -0.00003 0.00015 0.00020 -0.00012 -0.00011 -0.00011 -0.00001 0.00000 0.00042 -0.00005 0.00013 -0.00008 0.00000 -0.00004 0.00005 0.00007 -0.00003 -0.00006 -0.00007 0.00003 0.00006 0.00035 -0.00008 -0.00014 -0.00011 -0.00009 0.00005 0.00009 -0.00001 0.00005 -0.00001 -0.00022 0.00009 0.00007 0.00011 -0.00013 -0.00005 -0.00001 0.00001 0.00009 -0.00026 0.00006 0.00000 -0.00001 0.00010 0.00009 0.00003 -0.00011 0.00020 0.00070 -0.00054 -0.00004 0.00021 0.00068 0.00049 0.00048 0.00095 0.00076 0.00025 0.00071 0.00052 0.00028 0.00048 0.00009 0.00056 0.00076 0.00038 0.00011 0.00031 -0.00008 0.00004 0.00015 0.00014 -0.00002 0.00008 0.00008 0.00043 0.00053 0.00053 0.00035 0.00028 0.00019 -0.00027 -0.00034 -0.00043 0.00003 -0.00004 -0.00013 -0.00132 -0.00125 -0.00128 -0.00157 -0.00150 -0.00153 -0.00108 -0.00101 -0.00104 -0.00007 -0.00011 -0.00006 0.00007 0.00003 0.00008 0.00011 0.00007 0.00012 0.00142 0.00138 0.00125 0.00138 0.00133 0.00120 0.00143 0.00138 0.00125 -0.00030 -0.00022 -0.00023 -0.00025 -0.00017 -0.00017 -0.00029 -0.00020 -0.00021 -0.00066 -0.00083 -0.00080 -0.00062 -0.00078 -0.00076 -0.00063 -0.00079 -0.00077 0.00088 0.00038 0.00063 0.00012 0.00075 0.00024 -0.00003 0.00003 -0.00003 0.00003 -0.00005 -0.00022 0.00007 -0.00001 0.00003 -0.00004 -0.00003 0.00013 0.00000 0.00000 -0.00004 0.00001 0.00000 0.00016 -0.00001 -0.00003 -0.00006 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00001 -0.00004 -0.00002 -0.00006 -0.00003 0.00001 0.00002 -0.00050 0.00033 0.00000 0.00012 0.00013 -0.00007 -0.00040 -0.00003 -0.00013 0.00023 0.00018 0.00020 -0.00013 -0.00007 0.00012 0.00014 0.00001 -0.00006 0.00005 0.00009 0.00001 -0.00020 0.00010 -0.00006 0.00031 0.00007 -0.00016 0.00004 -0.00021 -0.00006 0.00017 -0.00003 0.00004 -0.00005 -0.00012 -0.00002 0.00035 -0.00013 0.00004 -0.00021 -0.00004 -0.00006 0.00002 0.00014 -0.00017 0.00009 -0.00004 -0.00005 -0.00018 -0.00010 -0.00002 0.00019 0.00005 0.00007 -0.00019 -0.00009 0.00028 0.00066 0.00049 -0.00013 -0.00031 0.00048 0.00051 0.00035 0.00053 0.00056 0.00040 0.00061 0.00064 0.00048 -0.00014 -0.00017 -0.00012 -0.00029 -0.00031 -0.00027 -0.00034 -0.00036 -0.00032 0.00024 0.00017 0.00015 -0.00006 -0.00012 -0.00015 0.00012 0.00005 0.00003 -0.00100 -0.00084 -0.00082 -0.00115 -0.00099 -0.00097 -0.00069 -0.00053 -0.00051 -0.00088 -0.00118 -0.00106 -0.00095 -0.00125 -0.00113 -0.00095 -0.00126 -0.00114 0.00019 0.00016 0.00018 0.00018 0.00015 0.00017 0.00006 0.00003 0.00005 0.00067 0.00080 0.00092 0.00099 0.00112 0.00124 0.00083 0.00096 0.00108 0.00080 0.00105 0.00096 0.00084 0.00109 0.00101 0.00073 0.00098 0.00089 -0.00128 -0.00156 -0.00152 -0.00137 -0.00165 -0.00161 -0.00157 -0.00185 -0.00181 -0.00191 -0.00174 -0.00201 -0.00184 -0.00179 -0.00161 0.00003 0.00007 -0.00003 -0.00001 0.00022 -0.00037 -0.00003 0.00000 -0.00001 0.00001 -0.00007 0.00018 -0.00008 -0.00003 0.00000 -0.00004 0.00009 0.00018 -0.00003 -0.00003 -0.00001 0.00011 -0.00003 0.00003 -0.00003 0.00004 0.00005 -0.00002 -0.00027 0.00000 -0.00002 -0.00019 -0.00011 0.00030 -0.00056 -0.00020 -0.00016 0.00069 0.00022 0.00003 -0.00057 -0.00039 0.00011 0.00020 0.00034 0.00040 -0.00025 -0.00018 0.00001 0.00013 0.00000 0.00036 0.00001 0.00022 -0.00008 -0.00020 0.00006 0.00000 0.00039 0.00003 -0.00022 -0.00004 -0.00019 0.00000 0.00052 -0.00011 -0.00011 -0.00016 -0.00021 0.00003 0.00043 -0.00013 0.00010 -0.00021 -0.00025 0.00003 0.00009 0.00025 -0.00031 0.00004 -0.00005 -0.00005 -0.00009 -0.00035 0.00004 0.00019 0.00003 0.00018 -0.00010 -0.00006 0.00017 0.00086 0.00119 -0.00068 -0.00035 0.00069 0.00118 0.00084 0.00101 0.00150 0.00116 0.00086 0.00135 0.00101 0.00014 0.00031 -0.00003 0.00027 0.00045 0.00011 -0.00023 -0.00006 -0.00039 0.00028 0.00032 0.00029 -0.00008 -0.00004 -0.00007 0.00055 0.00059 0.00056 -0.00065 -0.00055 -0.00062 -0.00143 -0.00133 -0.00141 -0.00066 -0.00057 -0.00064 -0.00220 -0.00244 -0.00234 -0.00252 -0.00276 -0.00267 -0.00204 -0.00227 -0.00218 0.00012 0.00005 0.00012 0.00025 0.00018 0.00025 0.00017 0.00010 0.00017 0.00209 0.00218 0.00216 0.00237 0.00246 0.00244 0.00226 0.00234 0.00233 0.00050 0.00083 0.00074 0.00059 0.00092 0.00083 0.00044 0.00078 0.00068 -0.00195 -0.00239 -0.00233 -0.00199 -0.00242 -0.00236 -0.00220 -0.00264 -0.00258 -0.00103 -0.00136 -0.00139 -0.00172 -0.00104 -0.00138 2.39452 2.62356 1.92391 1.92785 2.94515 2.93551 2.93524 2.09748 2.94188 2.09447 2.09631 2.92550 2.09193 2.09564 2.93397 2.09490 2.09528 2.93636 2.09736 2.09740 2.93377 2.09926 2.09757 2.94301 2.09482 2.09191 2.09632 2.09482 2.89744 2.09583 2.09240 2.13083 2.06954 2.08281 2.02419 1.90841 1.87062 1.96030 1.83974 1.84876 2.02623 1.92295 1.86210 1.90030 1.90216 1.84080 2.06972 1.88774 1.87442 1.89665 1.88547 1.83630 2.01918 1.89395 1.91973 1.86312 1.91639 1.84222 2.03953 1.86661 1.92035 1.88438 1.90103 1.84119 2.06485 1.88702 1.88138 1.88872 1.88086 1.84998 2.00617 1.87319 1.92313 1.90588 1.90435 1.84394 2.02070 1.91284 1.86538 1.91319 1.89871 1.84430 1.96564 1.89419 1.92975 1.86626 1.93898 1.86450 2.11909 2.14372 2.02026 3.12590 -0.03160 -0.01701 3.10868 0.72870 -1.44111 2.85227 2.96663 0.79681 -1.19299 -1.32010 2.79327 0.80347 1.15743 -1.01065 -2.98441 -1.05475 3.06036 1.08660 -3.05989 1.05522 -0.91854 2.89080 0.82802 -1.21163 -1.11937 3.10104 1.06139 0.88028 -1.18250 3.06103 -1.76342 2.42727 0.42003 0.41802 -1.67448 2.60147 2.41761 0.32511 -1.68213 -1.09466 3.07580 1.08441 1.06904 -1.04369 -3.03508 3.05271 0.93999 -1.05140 1.16929 -0.98364 -2.97639 -3.00467 1.12558 -0.86717 -1.01587 3.11438 1.12163 -0.82474 -2.94828 1.33531 1.27860 -0.84494 -2.84454 -3.01352 1.14613 -0.85347 -1.14139 1.03313 3.02381 1.01070 -3.09796 -1.10728 3.00403 -1.10463 0.88605 1.76173 -0.41261 -2.42143 -2.41575 1.69309 -0.31573 -0.40824 -2.58259 1.69178 -0.77291 2.38484 1.30621 -1.81923 -2.94861 0.20914 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000057 0.000013 0.004263 0.001121 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.279308e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 30 31 4 5 11 13 6 14 15 7 16 17 8 18 19 9 20 21 10 22 23 10 24 25 26 27 12 28 29 1.2671 1.3883 1.0181 1.0202 1.5584 1.5536 1.5533 1.1099 1.5568 1.1083 1.1094 1.548 1.107 1.109 1.5526 1.1086 1.1087 1.5538 1.1099 1.1099 1.5525 1.1108 1.11 1.5574 1.1085 1.107 1.1093 1.1085 1.5334 1.1091 1.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 12 12 30 4 4 4 5 5 11 3 3 3 6 6 14 3 3 3 7 7 16 4 4 4 8 8 18 5 5 5 9 9 20 6 6 6 10 10 22 7 7 7 10 10 24 8 8 8 9 9 26 3 3 3 12 12 28 1 1 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 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 30 31 31 5 11 13 11 13 13 6 14 15 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 20 21 20 21 21 10 22 23 22 23 23 10 24 25 24 25 25 9 26 27 26 27 27 12 28 29 28 29 29 2 11 11 122.0985 118.5821 119.3193 116.0094 109.3553 107.188 112.2776 105.3965 105.9246 116.1268 110.1992 106.6843 108.8675 108.9665 105.447 118.6007 108.1695 107.3955 108.6625 108.0294 105.1915 115.6899 108.5032 109.9968 106.7605 109.7979 105.552 116.8346 106.9469 110.0407 107.9693 108.9317 105.4923 118.2778 108.1249 107.8014 108.2248 107.7773 105.9942 114.9201 107.3336 110.1818 109.2109 109.1254 105.6482 115.7723 109.5838 106.8959 109.6151 108.7911 105.6734 112.6281 108.5493 110.5642 106.9178 111.0935 106.8177 121.4208 122.8293 115.7431 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 31 31 5 5 5 11 11 11 13 13 13 4 4 4 11 11 11 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 14 14 14 15 15 15 3 3 3 16 16 16 17 17 17 4 4 4 18 18 18 19 19 19 5 5 5 20 20 20 21 21 21 6 6 6 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 3 3 28 28 29 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 12 12 12 12 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 1 11 1 11 6 14 15 6 14 15 6 14 15 7 16 17 7 16 17 7 16 17 12 28 29 12 28 29 12 28 29 8 18 19 8 18 19 8 18 19 9 20 21 9 20 21 9 20 21 10 22 23 10 22 23 10 22 23 10 24 25 10 24 25 10 24 25 9 26 27 9 26 27 9 26 27 8 26 27 8 26 27 8 26 27 1 2 1 2 1 179.0518 -1.8786 -0.9357 178.134 41.7119 -82.6375 163.3746 169.9175 45.568 -68.4198 -75.6853 159.9653 45.9774 66.3079 -57.9235 -170.9924 -60.4484 175.3202 62.2512 -175.3056 60.463 -52.6059 165.6148 47.4238 -69.4379 -64.1303 177.6786 60.817 50.4049 -67.7862 175.3522 -100.9997 139.1038 24.1018 24.0323 -95.8641 149.1338 138.5565 18.66 -96.342 -62.5932 176.3699 62.2664 61.3958 -59.6411 -173.7445 175.0244 53.9875 -60.1159 66.9887 -56.3614 -170.5416 -172.1696 64.4803 -49.6999 -58.2151 178.4348 64.2547 -47.374 -169.0489 76.3835 73.1227 -48.5521 -163.1197 -172.7913 65.5339 -49.0337 -65.4252 59.1467 173.2095 57.875 -177.5531 -63.4903 172.0929 -63.3352 50.7276 101.0516 -23.5041 -138.6045 -138.2986 97.1456 -17.9547 -23.2645 -147.8203 97.0794 -44.2256 136.7192 74.9197 -104.1355 -168.8832 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 150.11309999999997 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,3,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:31O1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8s9;s3;s1s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299458 0.000000 2.878106 3.677156 0.000000 4.353587 4.870209 1.538325 0.000000 3.112344 3.958184 1.536408 2.614171 0.000000 5.385270 6.191188 2.593165 1.529911 3.057654 0.000000 4.119206 4.205399 2.622117 3.267566 1.527205 3.664938 0.000000 6.357245 6.853338 3.568043 2.573256 3.560316 1.530354 3.551521 0.000000 5.415321 5.334687 3.264826 3.172325 2.610883 3.253892 1.527968 2.574994 0.000000 6.137469 6.505824 3.688312 3.259850 3.070332 2.606321 2.577703 1.530066 1.529055 0.000000 2.425096 2.392666 1.532394 2.511333 2.536062 3.910109 3.162787 4.748903 3.926136 4.778216 0.000000 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1S 2S 31 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 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 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13244 0.85925 0.97075 0.83627 1.23589 1.11750 1.05658 0.41444 0.39140 0.21785 1.15915 0.83125 0.82843 0.72047 1.04012 1.10688 0.99746 0.30572 0.41866 0.21326 1.17430 0.81411 0.72486 0.56274 0.85564 0.89465 0.87910 0.03190 0.05930 0.01061 1.17426 0.81413 0.72404 0.62393 0.87381 0.91222 0.89030 0.05874 0.20590 0.16854 1.17423 0.81416 0.71964 0.65665 0.93260 0.86115 0.89339 0.17026 0.06311 0.18302 1.17426 0.81420 0.72503 0.61309 0.87166 0.89934 0.90601 0.07130 0.14278 0.16881 1.17426 0.81420 0.72528 0.60633 0.88336 0.89152 0.89962 0.14073 0.16428 0.14050 1.17429 0.81421 0.72763 0.59857 0.89208 0.86603 0.90861 0.18037 0.07555 0.19931 1.17426 0.81420 0.72588 0.60231 0.86832 0.91658 0.89224 0.07420 0.15894 0.17554 1.17426 0.81423 0.72617 0.60843 0.89606 0.87469 0.90540 0.11266 0.09112 0.16569 1.17421 0.81410 0.72672 0.64592 0.88014 0.92635 0.90016 0.12421 0.24405 0.17539 1.17454 0.81402 0.79407 0.21023 0.86529 0.76928 0.85753 0.12371 0.12660 0.04208 0.51902 0.24374 0.52195 0.28258 0.52135 0.27149 0.52198 0.27517 0.51735 0.23129 0.52064 0.28865 0.51947 0.27412 0.51970 0.27908 0.52205 0.27719 0.51976 0.27882 0.52091 0.27650 0.52144 0.27460 0.52254 0.27724 0.51930 0.27766 0.52080 0.28865 0.51360 0.24105 0.51871 0.26058 0.49627 0.19050 0.49308 0.18314 -0.2947 1.1993 3.4331 3.6485 -73.7415 -73.5820 -74.8549 6.3601 11.8887 0.2935 0.3179 0.4775 -0.7954 6.3601 11.8887 0.2935 43.0090 -6.2709 3.2091 12.4009 27.6323 34.1285 5.2595 3.7827 0.0602 2.2971 -2212.1126 -665.2605 -316.7193 115.8163 105.4850 -11.1361 -2.0358 19.2165 7.8438 -477.0791 -453.6111 -164.7449 14.5723 3.2265 13.1888 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 0 150.11309999999997 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,3,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:31O1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8s9;s3;s1s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316685 0.000000 2.990373 3.701955 0.000000 4.388815 4.969928 1.558394 0.000000 3.513438 3.956429 1.553597 2.639254 0.000000 5.518250 6.288286 2.643640 1.556778 3.089714 0.000000 4.579606 4.237399 2.666937 3.338806 1.548012 3.731798 0.000000 6.597058 6.971636 3.628464 2.632428 3.589863 1.552593 3.609776 0.000000 5.803262 5.415373 3.316705 3.245703 2.642356 3.321679 1.553760 2.634017 0.000000 6.522170 6.598891 3.761684 3.334189 3.117901 2.665440 2.622723 1.552486 1.557356 0.000000 2.462442 2.475459 1.553278 2.538852 2.579917 3.968025 3.209454 4.813926 3.961797 4.843325 0.000000 1.267110 1.388288 2.568419 3.907796 3.123999 5.202444 3.854110 6.095098 4.995465 5.934048 1.533401 0.000000 2.608135 4.012326 1.109936 2.163987 2.135712 2.993310 3.549076 4.249175 4.304919 4.527079 2.142589 2.684855 0.000000 4.921377 5.003270 2.202224 1.108343 3.088054 2.183559 3.283582 2.660100 2.867418 3.241601 2.669584 4.179105 3.070428 0.000000 4.450796 5.254524 2.156832 1.109352 3.530774 2.185596 4.375320 3.459614 4.330002 4.381009 2.802046 4.104899 2.355628 1.764668 0.000000 4.246254 5.007615 2.170675 2.858495 1.107040 2.730306 2.172242 3.201800 2.899812 2.796049 3.517713 4.080992 2.439898 3.487678 3.746601 0.000000 2.928111 3.506701 2.161867 3.550573 1.108977 4.086685 2.165372 4.674061 3.559364 4.119849 2.808918 2.758377 2.375126 4.048683 4.286128 1.760338 0.000000 6.185395 7.096255 3.466967 2.178983 4.136482 1.108599 4.827039 2.152261 4.322263 3.559782 4.682435 5.947148 3.628241 2.751334 2.294566 3.751141 5.082452 0.000000 5.291809 6.347845 2.694001 2.198482 2.843777 1.108724 3.772164 2.192236 3.692813 2.924004 4.209035 5.192058 2.739660 3.053749 2.775157 2.166891 3.683724 1.765602 0.000000 5.132164 4.807053 3.566201 4.319679 2.151703 4.477779 1.109894 4.211605 2.170273 2.959420 4.163184 4.542288 4.284030 4.345776 5.365469 2.460839 2.414096 5.584939 4.324980 0.000000 4.353068 3.479643 2.960413 3.767719 2.192220 4.501741 1.109911 4.455839 2.182910 3.555889 2.924728 3.418225 3.892270 3.531104 4.692516 3.093836 2.502742 5.551365 4.657733 1.766879 0.000000 7.039857 7.182295 4.061591 2.839402 4.249357 2.171983 4.067966 1.110821 2.854364 2.173204 4.982138 6.395615 4.800575 2.470872 3.535160 4.086487 5.358228 2.488886 3.094217 4.793049 4.719737 0.000000 7.471128 8.003138 4.552471 3.549445 4.438261 2.167116 4.523162 1.110004 3.552181 2.166704 5.837984 7.074237 5.017089 3.695329 4.236782 3.833225 5.468969 2.384077 2.527612 4.961958 5.449213 1.773561 0.000000 6.618017 5.935871 4.346711 4.321796 3.545281 4.369191 2.160874 3.461339 1.108545 2.188690 4.810804 5.736827 5.348222 3.822876 5.386830 3.816167 4.311824 5.329277 4.734433 2.390069 2.517525 3.543677 4.244890 0.000000 5.756218 5.250436 3.192224 2.825705 3.041742 3.214270 2.196889 2.663855 1.106968 2.186410 3.586791 4.832368 4.262404 2.119088 3.799898 3.471762 4.005054 4.083125 3.866685 3.079466 2.453972 2.498063 3.706074 1.765286 0.000000 6.376722 6.682060 3.840146 3.723335 2.891973 2.927605 2.656357 2.189808 2.194493 1.109302 5.081347 5.962481 4.416670 3.913275 4.758034 2.265782 3.738162 3.861658 2.750227 2.674225 3.736770 3.093482 2.517967 2.779318 3.048099 0.000000 7.594816 7.528657 4.850179 4.326450 4.169182 3.562020 3.450504 2.153936 2.183217 1.108544 5.853491 6.957649 5.633808 4.092368 5.333842 3.832201 5.124864 4.296177 3.867638 3.602789 4.296585 2.485326 2.392240 2.302558 2.766050 1.767439 0.000000 2.852885 3.063491 2.176863 2.654125 3.523965 4.186631 4.206846 5.182639 4.731560 5.496686 1.109064 2.138015 2.506606 2.761000 2.474334 4.330935 3.812641 4.667501 4.555440 5.209719 3.945074 5.212780 6.175032 5.611161 4.168125 5.829872 6.490069 0.000000 3.349305 2.555372 2.201575 2.865495 2.845158 4.252444 2.895710 4.766991 3.471938 4.617499 1.107259 2.190763 3.076945 2.564288 3.319216 3.860548 3.204441 5.030147 4.658938 3.897412 2.352349 4.773743 5.857120 4.157302 2.969823 5.019659 5.513985 1.779507 0.000000 3.238110 1.018106 3.959613 5.039387 4.169150 6.381385 4.101280 6.882171 5.111303 6.440714 2.646874 2.113292 4.504616 4.848598 5.400880 5.270341 3.911729 7.209209 6.582780 4.718605 3.169686 6.966585 7.956004 5.501772 4.852706 6.659028 7.283275 3.227736 2.285414 0.000000 2.543748 1.020176 4.539221 5.889365 4.678666 7.164403 5.005411 7.882120 6.287389 7.454093 3.412821 2.079247 4.694948 5.992847 6.140313 5.675821 4.036833 7.974285 7.127528 5.424815 4.259491 8.149147 8.888088 6.761857 6.205109 7.444743 8.383648 3.940572 3.573679 1.759119 0.000000 1.7020276 0.5070451 0.4417765 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 6105 NPrTT= 30199 LenC2= 5820 LenP2D= 20047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 156 156 156 156 156 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.362843071873 -521.353273066313 0.009570005560 -521.631165765161 -0.277892698848 -521.542524135462 0.088641629699 -521.717112760036 -0.174588624574 -521.738173513984 -0.021060753948 -521.738572578283 -0.000399064299 -521.738647247654 -0.000074669371 -521.738657326029 -0.000010078375 -521.738520158599 0.000137167430 -521.738520714922 -0.000000556322 -521.738520693381 0.000000021540 -521.738520740056 -0.000000046675 -521.738520749755 -0.000000009699 -521.738520750169 -0.000000000414 -521.738520750191 -0.000000000022 -521.738520750189 0.000000000001 -521.738520750 17 5.197444374665e+02 -2.742953915243e+03 9.373647219299e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 983040000 MDV= 904048960 LenX= 904048960 LenY= 904023555 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.15941115e-01 4.71845597e-01 1.35068962e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.016477794 -0.010866846 -0.048226661 0.013424713 0.010442626 0.004846993 0.001922172 -0.000546920 -0.002534022 0.006441343 -0.006336644 -0.002733948 -0.003693098 0.002214376 -0.002884002 -0.006801646 -0.005069292 0.008532375 0.002459031 0.002803105 -0.000985310 -0.004599751 -0.001357301 -0.010633624 0.001037694 0.010068400 0.000607987 -0.008733839 0.000685325 0.008612819 -0.006159545 -0.004582948 -0.001757963 -0.009214720 0.010903652 0.043770671 0.003924821 -0.003173782 -0.004262624 -0.002986266 0.005643484 0.005683619 0.004344895 -0.005844550 0.002455469 -0.007729776 -0.002951122 -0.003273476 0.007786637 -0.002150603 -0.001548626 -0.003812867 -0.006558578 -0.000503810 0.002720536 0.001922936 -0.007207865 0.000064846 0.005239718 -0.005151646 0.006929033 0.002784193 0.004803797 0.000299128 -0.000011246 0.007678198 -0.007754838 -0.002340138 -0.002743992 -0.000859618 0.006769201 0.003031885 -0.000619620 -0.006349193 0.005683185 0.003158139 0.000096838 -0.007360403 -0.006872930 0.003382174 -0.000408141 -0.000334248 -0.007516675 0.004011014 -0.002093273 0.003630313 0.005310289 -0.003555982 -0.000906874 0.002010242 0.004831234 -0.000023626 -0.004822429 0.048226661 0.008693437 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -521.748953352090 -521.748993849875 -0.000040497785 -521.748993329071 0.000000520804 -521.748994065277 -0.000000736206 -521.748994124337 -0.000000059060 -521.748994131454 -0.000000007116 -521.748994131488 -0.000000000035 -521.748994131494 -0.000000000006 -521.748994131499 -0.000000000005 -521.748994131 9 5.189448582863e+02 -2.714274739085e+03 9.234634176004e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=81000801. IVT= 95400 IEndB= 95400 NGot= 983040000 MDV= 904048960 LenX= 904048960 LenY= 904023555 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.726327 -14.020841 -10.000401 -9.902138 -9.895634 -9.886079 -9.885678 -9.884575 -9.884498 -9.884334 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 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 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 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0.87307 0.88207 0.89060 0.13739 0.16713 0.13886 1.17434 0.81424 0.72596 0.61697 0.88215 0.85436 0.90367 0.17766 0.07516 0.19851 1.17432 0.81423 0.72417 0.62464 0.85436 0.91120 0.88199 0.07565 0.15288 0.17316 1.17432 0.81425 0.72439 0.62921 0.88767 0.86239 0.89696 0.11659 0.09459 0.16490 1.17427 0.81414 0.72558 0.65865 0.86205 0.92494 0.89036 0.10630 0.24070 0.16769 1.17463 0.81405 0.79340 0.25272 0.86458 0.77501 0.81118 0.12738 0.09371 0.07511 0.51369 0.24378 0.51657 0.29505 0.51638 0.27779 0.51678 0.28459 0.51380 0.26681 0.51561 0.29281 0.51440 0.28825 0.51461 0.28644 0.51621 0.29686 0.51412 0.29225 0.51521 0.28606 0.51642 0.28449 0.51702 0.28859 0.51423 0.29139 0.51590 0.29313 0.50805 0.25592 0.51461 0.27590 0.49380 0.19489 0.48844 0.18063 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.263108 -0.617268 -0.029900 -0.431348 -0.418338 -0.379803 -0.427403 -0.423019 -0.386613 -0.365269 -0.564691 0.218242 0.242523 0.188378 0.205829 0.198633 0.219390 0.191574 0.197355 0.198947 0.186931 0.193628 0.198732 0.199085 0.194393 0.194386 0.190978 0.236027 0.209485 0.311307 0.330938 0.00000 -3.37763852e-01 8.83962064e-01 1.14889841e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8585 2.2468 2.9202 3.7832 -75.9962 -74.2594 -75.1889 10.2062 10.1826 -0.2696 -0.8481 0.8888 -0.0407 10.2062 10.1826 -0.2696 27.9207 3.3497 -5.9625 7.7888 42.9195 27.0277 3.5626 6.3860 2.3511 -0.7303 -2355.3689 -709.9840 -304.3803 189.9956 81.1733 27.3558 -9.9926 -3.5993 -4.1340 -516.3435 -479.7556 -167.8503 -0.7824 10.4990 23.4267 0 -521.7489941 2.228E-9 2.502E-5 -0.6305059,0.6607709,-0.0302651,7.5880319,7.5705328,-0.2004683 C01 [X(C10H19N1O1)] -0.3377639 0.8839621 1.1488984 @ 0.000011053 -0.000012072 -0.000016997 0.000029428 0.000046617 -0.000026287 0.000059399 0.000072440 -0.000041473 -0.000050145 -0.000055587 0.000073112 -0.000022317 -0.000074188 -0.000033146 0.000002709 0.000012403 -0.000002934 0.000019842 0.000013398 0.000015253 0.000025016 0.000001256 -0.000016044 0.000001345 0.000023779 -0.000004873 -0.000026027 -0.000007281 0.000028390 0.000039365 -0.000020463 -0.000004845 -0.000077738 -0.000004618 0.000031629 -0.000010491 -0.000011826 0.000006750 0.000023776 0.000027217 -0.000017929 0.000009484 0.000015374 -0.000005508 -0.000011400 -0.000026012 0.000016004 -0.000007391 -0.000004084 -0.000003259 -0.000019646 0.000014635 -0.000000449 0.000002357 0.000004735 -0.000005549 0.000012236 0.000005521 0.000012405 -0.000003009 -0.000018794 0.000006010 -0.000003183 0.000011198 0.000030015 0.000003790 0.000017455 0.000008187 0.000006532 0.000008673 -0.000022215 -0.000007566 0.000019932 0.000008762 -0.000013013 0.000023332 0.000004837 -0.000001157 -0.000006916 0.000019877 -0.000019306 -0.000012625 -0.000006690 0.000014801 -0.000002787 -0.000014692 -0.000000177 -0.000030695 -0.000014326 0.000011430 -0.000030017 -0.000024013 150.11309999999997 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,3,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:31O1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8s9;s3;s1s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000227416 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C10H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,3,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:31O1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8s9;s3;s1s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14962.inp" -scrdir="/scratch/" chk=000227416-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 000227416 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 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000471 0.000091 0.087472 0.030963 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.919520e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 750.1174756695 158 364 158 47 47 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 31 31 31 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 0 150.11309999999997 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,3,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:31O1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8s9;s3;s1s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.316685 0.000000 2.990373 3.701956 0.000000 4.388815 4.969928 1.558393 0.000000 3.513437 3.956429 1.553597 2.639254 0.000000 5.518249 6.288286 2.643640 1.556777 3.089714 0.000000 4.579606 4.237399 2.666937 3.338806 1.548013 3.731798 0.000000 6.597058 6.971636 3.628464 2.632427 3.589864 1.552593 3.609776 0.000000 5.803262 5.415373 3.316704 3.245702 2.642356 3.321679 1.553760 2.634017 0.000000 6.522170 6.598891 3.761684 3.334189 3.117901 2.665441 2.622723 1.552486 1.557356 0.000000 2.462442 2.475459 1.553278 2.538851 2.579916 3.968025 3.209454 4.813926 3.961796 4.843325 0.000000 1.267110 1.388288 2.568420 3.907796 3.123999 5.202443 3.854110 6.095098 4.995464 5.934048 1.533401 0.000000 2.608135 4.012326 1.109936 2.163987 2.135711 2.993309 3.549075 4.249176 4.304919 4.527079 2.142590 2.684855 0.000000 4.921376 5.003270 2.202223 1.108343 3.088054 2.183559 3.283582 2.660101 2.867417 3.241601 2.669583 4.179104 3.070428 0.000000 4.450796 5.254524 2.156832 1.109352 3.530774 2.185596 4.375320 3.459613 4.330001 4.381009 2.802046 4.104898 2.355628 1.764669 0.000000 4.246254 5.007616 2.170675 2.858495 1.107041 2.730306 2.172241 3.201800 2.899811 2.796049 3.517713 4.080992 2.439898 3.487678 3.746601 0.000000 2.928111 3.506701 2.161868 3.550573 1.108977 4.086685 2.165371 4.674061 3.559364 4.119849 2.808918 2.758377 2.375126 4.048683 4.286128 1.760338 0.000000 6.185394 7.096256 3.466967 2.178984 4.136483 1.108599 4.827039 2.152260 4.322263 3.559782 4.682436 5.947149 3.628241 2.751336 2.294566 3.751141 5.082453 0.000000 5.291809 6.347846 2.694001 2.198482 2.843778 1.108724 3.772165 2.192237 3.692813 2.924005 4.209035 5.192059 2.739660 3.053750 2.775157 2.166891 3.683725 1.765602 0.000000 5.132165 4.807053 3.566202 4.319679 2.151704 4.477779 1.109894 4.211606 2.170273 2.959420 4.163184 4.542288 4.284030 4.345776 5.365469 2.460839 2.414096 5.584939 4.324980 0.000000 4.353067 3.479643 2.960413 3.767719 2.192220 4.501741 1.109912 4.455840 2.182910 3.555890 2.924727 3.418225 3.892270 3.531104 4.692516 3.093835 2.502741 5.551366 4.657734 1.766879 0.000000 7.039857 7.182295 4.061591 2.839402 4.249357 2.171983 4.067966 1.110821 2.854364 2.173205 4.982138 6.395615 4.800575 2.470873 3.535160 4.086487 5.358229 2.488886 3.094218 4.793050 4.719738 0.000000 7.471128 8.003138 4.552471 3.549446 4.438261 2.167117 4.523162 1.110004 3.552181 2.166704 5.837985 7.074237 5.017089 3.695330 4.236783 3.833225 5.468970 2.384078 2.527612 4.961958 5.449213 1.773562 0.000000 6.618016 5.935871 4.346710 4.321795 3.545281 4.369191 2.160874 3.461339 1.108545 2.188689 4.810803 5.736826 5.348222 3.822875 5.386830 3.816166 4.311823 5.329277 4.734433 2.390069 2.517525 3.543678 4.244890 0.000000 5.756218 5.250435 3.192223 2.825705 3.041743 3.214270 2.196889 2.663856 1.106968 2.186411 3.586791 4.832367 4.262404 2.119088 3.799898 3.471762 4.005054 4.083125 3.866686 3.079466 2.453972 2.498064 3.706075 1.765286 0.000000 6.376721 6.682060 3.840145 3.723334 2.891974 2.927605 2.656357 2.189808 2.194493 1.109302 5.081346 5.962481 4.416669 3.913275 4.758033 2.265781 3.738162 3.861657 2.750227 2.674224 3.736770 3.093482 2.517967 2.779318 3.048099 0.000000 7.594815 7.528657 4.850179 4.326449 4.169183 3.562020 3.450504 2.153936 2.183218 1.108544 5.853490 6.957648 5.633808 4.092368 5.333842 3.832201 5.124865 4.296176 3.867638 3.602789 4.296586 2.485326 2.392239 2.302559 2.766051 1.767439 0.000000 2.852884 3.063491 2.176863 2.654125 3.523965 4.186631 4.206846 5.182639 4.731559 5.496686 1.109063 2.138015 2.506605 2.761000 2.474334 4.330935 3.812640 4.667502 4.555440 5.209719 3.945073 5.212780 6.175033 5.611161 4.168125 5.829872 6.490069 0.000000 3.349305 2.555372 2.201575 2.865495 2.845158 4.252444 2.895710 4.766991 3.471938 4.617499 1.107258 2.190762 3.076945 2.564287 3.319216 3.860548 3.204441 5.030147 4.658939 3.897412 2.352349 4.773744 5.857121 4.157302 2.969823 5.019659 5.513986 1.779507 0.000000 3.238111 1.018106 3.959613 5.039387 4.169150 6.381384 4.101280 6.882172 5.111303 6.440714 2.646874 2.113292 4.504617 4.848597 5.400880 5.270341 3.911729 7.209210 6.582781 4.718605 3.169685 6.966585 7.956005 5.501772 4.852706 6.659027 7.283275 3.227737 2.285413 0.000000 2.543748 1.020176 4.539221 5.889364 4.678665 7.164402 5.005410 7.882120 6.287389 7.454092 3.412821 2.079247 4.694948 5.992846 6.140313 5.675821 4.036832 7.974285 7.127528 5.424815 4.259490 8.149147 8.888088 6.761856 6.205108 7.444743 8.383648 3.940571 3.573679 1.759119 0.000000 C10H19NO 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 0 150.11309999999997 AuxInfo=1/0/N:10,8,9,6,7,4,5,11,3,12,2,1/E:(2,3)(4,5)(6,7)/CRV:10.3,12.1/rA:31O1NCCCCCCCCCC3HHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s7;s8s9;s3;s1s2s11;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7020276 0.5070452 0.4417765 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= 6105 NPrTT= 30199 LenC2= 5820 LenP2D= 20047. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 158 RedAO= T EigKep= 2.11D-03 NBF= 158 NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158 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= 157 157 157 157 157 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 0 1 -521.394952358016 -521.338468404898 0.056483953118 -521.613294770800 -0.274826365902 -521.530023695374 0.083271075427 -521.709150952852 -0.179127257478 -521.748330708120 -0.039179755268 -521.748906275105 -0.000575566985 -521.749132669410 -0.000226394306 -521.749144422920 -0.000011753509 -521.749013336825 0.000131086095 -521.749014134853 -0.000000798028 -521.749013928015 0.000000206838 -521.749014200915 -0.000000272900 -521.749014212541 -0.000000011627 -521.749014213227 -0.000000000685 -521.749014213232 -0.000000000006 -521.749014213247 -0.000000000015 -521.749014213 17 5.189448817473e+02 -2.714274774101e+03 9.234634024709e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=81001069. IVT= 95668 IEndB= 95668 NGot= 939524096 MDV= 860532788 LenX= 860532788 LenY= 860507383 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= 12561 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= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=80914383. 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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 5.43D-15 1.04D-09 XBig12= 1.11D+02 4.70D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 5.43D-15 1.04D-09 XBig12= 1.96D+01 1.33D+00. 93 vectors produced by pass 2 Test12= 5.43D-15 1.04D-09 XBig12= 4.31D-02 2.15D-02. 93 vectors produced by pass 3 Test12= 5.43D-15 1.04D-09 XBig12= 1.44D-05 3.69D-04. 39 vectors produced by pass 4 Test12= 5.43D-15 1.04D-09 XBig12= 7.13D-10 2.69D-06. 3 vectors produced by pass 5 Test12= 5.43D-15 1.04D-09 XBig12= 2.24D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 414 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 129.537 -5.602 111.525 -1.638 -4.535 97.840 178.065 -6.566 185.747 -5.786 -22.126 184.936 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1488.700S Sun Jan 7 21:41:06 2018 -18.72633 -14.02083 -10.00040 -9.90214 -9.89565 -9.88608 -9.88567 -9.88457 -9.88449 -9.88433 -9.88430 -9.87975 -0.93874 -0.82349 -0.74281 -0.70614 -0.68810 -0.64990 -0.60424 -0.59166 -0.53581 -0.51576 -0.50511 -0.48640 -0.46791 -0.43107 -0.41793 -0.40878 -0.38316 -0.37548 -0.36799 -0.36057 -0.35692 -0.35063 -0.33094 -0.32081 -0.30757 -0.29808 -0.28882 -0.28677 -0.28004 -0.27263 -0.25687 -0.25313 -0.24366 -0.22626 -0.19627 -0.01809 0.04723 0.07473 0.09011 0.09695 0.10224 0.10761 0.11464 0.12459 0.13048 0.13475 0.13989 0.14970 0.15723 0.16372 0.16560 0.17166 0.17872 0.18056 0.18144 0.18606 0.19765 0.20674 0.21645 0.21703 0.23763 0.24237 0.25040 0.27366 0.27915 0.28677 0.29905 0.30653 0.31102 0.31884 0.33241 0.33501 0.34545 0.34874 0.35378 0.35785 0.38055 0.38409 0.41015 0.41690 0.42125 0.43570 0.44308 0.45567 0.45650 0.47330 0.48612 0.49836 0.50107 0.50870 0.52178 0.52976 0.54708 0.57311 0.58057 0.59886 0.60852 0.66479 0.72247 0.76237 0.77443 0.79345 0.81009 0.86179 0.87231 0.88577 0.91126 0.93713 0.94086 0.97278 0.98557 1.01140 1.02463 1.05168 1.06360 1.08231 1.10002 1.11339 1.11797 1.13376 1.14199 1.16619 1.17066 1.19689 1.23907 1.25930 1.27394 1.29713 1.35742 1.40897 1.43371 1.51507 1.53709 1.71467 22.43006 22.50188 22.55052 22.57345 22.64411 22.66253 22.67902 22.69103 22.70356 22.70929 31.44578 41.57051 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 O N C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.263112 -0.617303 -0.030556 -0.430933 -0.417971 -0.379904 -0.427552 -0.422929 -0.386308 -0.365373 -0.564689 0.218329 0.242646 0.188335 0.205786 0.198614 0.219324 0.191556 0.197374 0.198924 0.186932 0.193593 0.198719 0.199029 0.194325 0.194389 0.190979 0.236032 0.209529 0.311284 0.330932 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N C C C C C C C C C C -0.263112 0.024913 0.212090 -0.036812 -0.000033 0.009026 -0.041696 -0.030618 0.007046 0.019995 -0.119128 0.218329 0.00000 3.33906070e-01 9.52236132e-01 -1.09402120e+00 1.29536977e+02 -5.60151767e+00 1.11524929e+02 -1.63782903e+00 -4.53455728e+00 9.78404513e+01 -16.9826 0.0006 0.0007 0.0008 8.2639 16.4030 25.2300 43.6916 76.0223 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.6924 41.8534 75.4567 134.5832 193.5172 200.9070 234.2356 249.1178 271.3406 334.9841 351.5621 379.4702 423.8457 462.5465 472.7955 496.3193 523.4835 566.0114 594.2529 665.3094 703.2956 757.3771 775.0477 782.7244 839.5946 855.7465 870.7852 891.7132 918.4586 960.8746 982.4325 1005.4839 1014.4134 1045.8104 1059.1083 1102.3578 1111.1708 1116.6485 1130.3336 1148.6155 1168.5563 1202.3872 1222.8051 1231.3945 1256.1471 1257.6191 1269.5929 1287.6057 1299.1823 1330.0347 1337.2974 1339.9179 1343.9387 1347.0844 1361.3245 1364.4525 1368.4581 1379.3403 1446.3043 1461.2597 1464.7074 1465.7610 1470.1094 1473.4252 1489.9446 1497.9886 1593.0699 1639.7200 2949.4588 2955.3743 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