Gaussian 09 GINC-KIMIK2034 CBGUSER 000092461 EM64L-G09RevD.01 19-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,8,9,5,7,6,3,4,10,2,1/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7s8;s1s2s4;s2;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2551.inp" -scrdir="/scratch/" chk=000092461.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 000092461 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 10 6 10 11 4 5 6 13 7 10 14 8 15 16 17 18 9 19 20 9 21 22 23 24 12 25 26 27 28 29 1.2214 1.4482 1.3967 1.4466 1.5371 1.5375 1.5269 1.0963 1.523 1.5218 1.0993 1.5225 1.0966 1.0979 1.0951 1.0941 1.5243 1.0962 1.0976 1.5233 1.0966 1.0957 1.0968 1.096 1.5193 1.0946 1.0955 1.0951 1.0949 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 10 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 15 2 2 2 3 3 17 4 4 4 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 1 1 2 2 2 2 12 12 25 11 11 11 27 27 28 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 11 11 11 11 11 11 12 12 12 12 12 12 10 11 11 5 6 13 6 13 13 7 10 14 10 14 14 8 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 2 4 4 12 25 26 25 26 26 27 28 29 28 29 29 112.8234 121.6401 125.4505 113.3269 102.3529 110.7109 110.9369 108.5003 110.95 115.589 102.7523 109.239 114.8136 108.4284 105.4353 112.2069 109.3435 110.62 109.6388 108.6404 106.2099 103.02 108.0738 110.8738 111.6646 113.1427 109.7941 113.5005 110.6346 108.3472 109.287 108.2404 106.565 110.6345 109.9001 109.5664 109.9888 109.5857 107.0958 111.2819 109.7498 109.4814 109.7385 109.6182 106.8682 128.0738 125.6606 106.1954 111.1784 109.1125 108.2527 111.1807 108.8347 108.1884 111.0791 111.05 110.3592 107.7368 108.2779 108.2253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 11 11 11 6 6 11 11 6 6 6 10 10 10 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 10 10 10 14 14 14 3 3 7 7 14 14 3 3 3 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 25 25 25 26 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 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 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 3 17 18 3 17 18 1 4 1 4 12 25 26 12 25 26 7 10 14 7 10 14 7 10 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17 18 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 27 28 29 27 28 29 27 28 29 19.6847 -98.6124 141.0107 -163.5139 78.189 -42.1879 179.6155 2.5579 2.9585 -174.0991 -86.3769 36.603 154.1282 90.0035 -147.0166 -29.4914 40.8085 -85.0267 163.3805 160.334 34.4989 -77.0939 -81.364 152.8009 41.2081 -47.9125 -169.7859 73.5859 -162.3962 75.7305 -40.8978 75.4826 -46.3907 -163.019 -32.9915 82.7611 -152.7635 88.1939 -156.0536 -31.5782 -151.1239 -35.3713 89.1041 -42.9579 -166.2292 77.2935 76.4516 -46.8197 -163.297 -165.9592 70.7695 -45.7078 159.3187 -23.5322 32.9829 -149.868 -86.2896 90.8596 57.5086 -64.1448 178.4383 179.2134 57.56 -59.8569 -65.1171 173.2295 55.8126 51.7754 -69.8893 173.1076 175.7823 54.1175 -62.8856 -68.5364 169.7988 52.7957 -59.2302 62.4412 179.5176 62.371 -175.9577 -58.8813 179.8515 -58.4771 58.5993 -58.7744 61.1056 -178.8769 179.4423 -60.6777 59.3398 60.3729 -179.7471 -59.7296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 174 174 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5459 LenP2D= 19065. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.64D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 174 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00183 0.00344 0.00540 0.00555 0.00716 0.00813 0.01048 0.01570 0.02229 0.02426 0.03499 0.03697 0.04086 0.04266 0.04302 0.04345 0.04731 0.04843 0.04922 0.04946 0.05446 0.05559 0.05589 0.05692 0.05738 0.05889 0.06058 0.06301 0.07480 0.07710 0.07993 0.08085 0.08350 0.08378 0.08394 0.08883 0.09735 0.09920 0.11991 0.12200 0.12804 0.14659 0.15815 0.16049 0.16176 0.17168 0.19100 0.22259 0.22446 0.23693 0.25248 0.25495 0.27570 0.27804 0.28674 0.29209 0.29415 0.29801 0.30460 0.31129 0.33775 0.33906 0.33955 0.34041 0.34046 0.34091 0.34106 0.34117 0.34145 0.34172 0.34203 0.34225 0.34245 0.34280 0.34338 0.34376 0.35177 0.37447 0.39500 0.43640 0.81053 RFO step: Lambda=-1.04651781D-07. 1 2 3 0.00159895 0.00000230 0.00000000 0.00000173 0.00000073 0.00000073 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 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 D92 D93 D94 2.39132 2.79512 2.63102 2.77195 2.94644 2.93333 2.94473 2.08970 2.91381 2.91973 2.10164 2.92036 2.09354 2.09732 2.09840 2.09238 2.92063 2.09085 2.09522 2.92130 2.09814 2.09207 2.09476 2.09166 2.92000 2.09517 2.08832 2.08625 2.08920 2.08864 1.97010 2.15778 2.15242 1.96167 1.78425 1.93590 1.93118 1.91067 1.93779 2.03858 1.79793 1.89297 1.99362 1.88914 1.83952 1.96801 1.90317 1.89934 1.93310 1.89194 1.86516 1.79623 1.94230 1.92871 1.95153 1.95852 1.88659 1.97110 1.88671 1.90115 1.92557 1.90224 1.87451 1.92380 1.91782 1.91623 1.91122 1.92885 1.86508 1.93489 1.91204 1.91223 1.90886 1.92966 1.86481 2.19100 2.22106 1.87078 1.97724 1.90412 1.85227 1.92006 1.92131 1.88571 1.92936 1.94956 1.92109 1.89226 1.88853 1.88127 0.35031 -1.74236 2.44461 -2.87068 1.31983 -0.77638 3.13302 0.01783 0.07054 -3.04464 -1.19055 0.95460 2.98247 1.86348 -2.27456 -0.24669 0.69797 -1.50216 2.83721 2.76894 0.56881 -1.37500 -1.44746 2.63560 0.69179 -0.82731 -2.98216 1.27247 -2.80978 1.31856 -0.71000 1.33223 -0.82262 -2.85118 -0.55752 1.52876 -2.63113 1.53490 -2.66200 -0.53871 -2.62297 -0.53669 1.58660 -0.74720 -2.88267 1.36887 1.35179 -0.78369 -2.81533 -2.88842 1.25929 -0.77236 2.79029 -0.37830 0.56155 -2.60704 -1.50980 1.60480 1.01989 -1.08799 -3.13448 -3.12515 1.05016 -0.99633 -1.08414 3.09117 1.04468 0.90992 -1.19836 3.04439 3.02349 0.91521 -1.12523 -1.20552 2.96938 0.92894 -1.05060 1.05957 3.10831 1.06122 -3.11179 -1.06305 3.11125 -1.06177 0.98697 -1.04358 1.06508 -3.12891 3.10329 -1.07123 1.01796 1.02713 3.13579 -1.05820 0.00015 -0.00004 -0.00007 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00006 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00004 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00001 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00021 0.00004 -0.00010 -0.00008 0.00007 0.00001 0.00002 -0.00001 -0.00008 -0.00001 0.00004 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00003 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00000 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-0.00041 0.00003 -0.00038 0.00011 -0.00031 -0.00005 -0.00046 0.00004 0.00006 0.00004 0.00016 0.00018 0.00016 0.00028 0.00030 0.00028 0.00026 0.00033 0.00025 0.00014 0.00022 0.00014 0.00030 0.00038 0.00030 -0.00013 -0.00025 -0.00015 -0.00010 -0.00022 -0.00011 -0.00005 -0.00017 -0.00006 0.00041 0.00043 0.00052 0.00070 0.00071 0.00081 0.00051 0.00053 0.00062 0.00003 -0.00010 -0.00013 0.00013 0.00006 -0.00002 -0.00002 -0.00003 0.00005 -0.00015 -0.00006 -0.00002 -0.00003 -0.00001 -0.00006 0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00004 -0.00008 -0.00002 -0.00004 0.00000 -0.00003 -0.00003 -0.00008 -0.00007 0.00026 0.00002 -0.00002 -0.00003 0.00006 -0.00006 0.00003 0.00000 -0.00007 -0.00006 0.00003 -0.00006 0.00017 0.00003 0.00000 0.00010 0.00000 -0.00003 -0.00010 0.00013 -0.00011 0.00003 0.00009 -0.00013 -0.00001 0.00002 0.00005 0.00005 -0.00001 -0.00010 -0.00001 0.00002 -0.00007 0.00008 -0.00004 0.00004 -0.00003 -0.00004 -0.00007 0.00004 0.00005 0.00003 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0.00026 0.00023 0.00027 0.00016 0.00013 0.00017 0.00036 0.00033 0.00037 -0.00027 -0.00022 -0.00035 -0.00050 -0.00044 -0.00057 -0.00021 -0.00016 -0.00029 -0.00026 -0.00059 -0.00015 -0.00048 -0.00037 -0.00070 0.00004 0.00014 0.00015 0.00018 0.00028 0.00029 0.00016 0.00026 0.00027 0.00031 0.00040 0.00034 0.00027 0.00036 0.00029 0.00035 0.00044 0.00038 -0.00021 -0.00041 -0.00027 -0.00028 -0.00048 -0.00033 -0.00027 -0.00047 -0.00033 0.00003 -0.00010 0.00009 0.00041 0.00028 0.00046 0.00024 0.00011 0.00029 2.39155 2.79505 2.63080 2.77200 2.94657 2.93332 2.94472 2.08966 2.91379 2.91957 2.10163 2.92035 2.09350 2.09731 2.09835 2.09238 2.92062 2.09082 2.09519 2.92128 2.09811 2.09205 2.09473 2.09162 2.92000 2.09515 2.08827 2.08623 2.08913 2.08863 1.97005 2.15797 2.15246 1.96158 1.78424 1.93583 1.93120 1.91082 1.93779 2.03860 1.79775 1.89287 1.99362 1.88922 1.83970 1.96805 1.90325 1.89926 1.93311 1.89187 1.86517 1.79633 1.94219 1.92864 1.95159 1.95855 1.88656 1.97101 1.88672 1.90118 1.92557 1.90221 1.87460 1.92379 1.91780 1.91624 1.91115 1.92893 1.86508 1.93477 1.91191 1.91232 1.90891 1.92969 1.86488 2.19092 2.22096 1.87095 1.97711 1.90398 1.85254 1.91992 1.92124 1.88595 1.92919 1.94928 1.92118 1.89240 1.88853 1.88151 0.34963 -1.74313 2.44399 -2.86874 1.32169 -0.77438 3.13353 0.01867 0.06843 -3.04643 -1.19500 0.94977 2.97800 1.86192 -2.27649 -0.24827 0.69800 -1.50200 2.83728 2.76895 0.56894 -1.37496 -1.44750 2.63569 0.69178 -0.82720 -2.98215 1.27246 -2.80960 1.31863 -0.70994 1.33229 -0.82266 -2.85124 -0.55726 1.52899 -2.63086 1.53506 -2.66187 -0.53854 -2.62261 -0.53636 1.58697 -0.74747 -2.88289 1.36852 1.35129 -0.78413 -2.81591 -2.88863 1.25913 -0.77265 2.79003 -0.37889 0.56140 -2.60752 -1.51017 1.60410 1.01992 -1.08785 -3.13433 -3.12497 1.05044 -0.99604 -1.08398 3.09143 1.04495 0.91023 -1.19796 3.04472 3.02376 0.91556 -1.12494 -1.20517 2.96982 0.92932 -1.05081 1.05916 3.10804 1.06095 -3.11227 -1.06339 3.11097 -1.06224 0.98664 -1.04355 1.06498 -3.12883 3.10370 -1.07095 1.01842 1.02736 3.13590 -1.05791 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000154 0.000017 0.007863 0.001599 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.333363e-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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 11 12 12 12 10 6 10 11 4 5 6 13 7 10 14 8 15 16 17 18 9 19 20 9 21 22 23 24 12 25 26 27 28 29 1.2654 1.4791 1.3923 1.4669 1.5592 1.5523 1.5583 1.1058 1.5419 1.5451 1.1121 1.5454 1.1079 1.1099 1.1104 1.1072 1.5455 1.1064 1.1087 1.5459 1.1103 1.1071 1.1085 1.1069 1.5452 1.1087 1.1051 1.104 1.1056 1.1053 -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 = 0.0|-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 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 6 6 10 4 4 4 5 5 6 3 3 3 7 7 10 3 3 3 8 8 15 2 2 2 3 3 17 4 4 4 9 9 19 5 5 5 9 9 21 7 7 7 8 8 23 1 1 2 2 2 2 12 12 25 11 11 11 27 27 28 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 11 11 11 11 11 11 12 12 12 12 12 12 10 11 11 5 6 13 6 13 13 7 10 14 10 14 14 8 15 16 15 16 16 3 17 18 17 18 18 9 19 20 19 20 20 9 21 22 21 22 22 8 23 24 23 24 24 2 4 4 12 25 26 25 26 26 27 28 29 28 29 29 112.8783 123.6315 123.3244 112.3956 102.2302 110.9191 110.6485 109.4733 111.027 116.8022 103.0139 108.4592 114.226 108.24 105.3966 112.7587 109.0434 108.8239 110.7584 108.4004 106.8656 102.9165 111.2854 110.5072 111.8144 112.2148 108.0936 112.9355 108.1003 108.9277 110.3272 108.9906 107.4015 110.2254 109.8829 109.792 109.5048 110.5148 106.8614 110.8611 109.552 109.5626 109.3694 110.5612 106.8458 125.5351 127.2576 107.1879 113.2875 109.0982 106.1275 110.0115 110.0827 108.0433 110.5443 111.7018 110.0703 108.4186 108.2049 107.789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 11 11 11 6 6 11 11 6 6 6 10 10 10 5 5 5 6 6 6 13 13 13 4 4 4 6 6 6 13 13 13 4 4 4 5 5 5 13 13 13 3 3 3 10 10 10 14 14 14 3 3 7 7 14 14 3 3 3 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 2 2 2 25 25 25 26 26 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 6 6 6 6 6 6 10 10 10 10 11 11 11 11 11 11 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 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 3 17 18 3 17 18 1 4 1 4 12 25 26 12 25 26 7 10 14 7 10 14 7 10 14 8 15 16 8 15 16 8 15 16 2 17 18 2 17 18 2 17 18 9 19 20 9 19 20 9 19 20 1 2 1 2 1 2 9 21 22 9 21 22 9 21 22 8 23 24 8 23 24 8 23 24 7 23 24 7 23 24 7 23 24 27 28 29 27 28 29 27 28 20.0714 -99.8298 140.0659 -164.4779 75.6209 -44.4833 179.5087 1.0216 4.0419 -174.4452 -68.2133 54.6945 170.8828 106.7694 -130.3228 -14.1345 39.9906 -86.0674 162.5603 158.6486 32.5906 -78.7817 -82.9331 151.0088 39.6365 -47.4016 -170.8654 72.9071 -160.9885 75.5477 -40.6798 76.331 -47.1329 -163.3604 -31.9436 87.5915 -150.7529 87.9436 -152.5213 -30.8657 -150.2853 -30.7501 90.9054 -42.8112 -165.1651 78.4305 77.4517 -44.9021 -161.3066 -165.4944 72.1518 -44.2527 159.8718 -21.675 32.1747 -149.3722 -86.505 91.9482 58.4351 -62.3372 -179.5925 -179.0577 60.17 -57.0853 -62.1164 177.1113 59.856 52.1347 -68.661 174.4304 173.2332 52.4374 -64.4711 -69.0713 170.1329 53.2244 -60.195 60.7088 178.0929 60.8036 -178.2926 -60.9085 178.2612 -60.835 56.5491 -59.7929 61.0247 -179.2735 177.8056 -61.3768 58.3249 58.8501 179.6677 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 150.11309999999997 AuxInfo=1/0/N:12,11,8,9,5,7,6,3,4,10,2,1/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7s8;s1s2s4;s2;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.355116 0.000000 3.554865 2.329117 0.000000 2.444373 2.335013 1.537065 0.000000 4.135988 3.114026 1.537485 2.568654 0.000000 3.553290 1.448169 1.526856 2.387049 2.524455 0.000000 2.974653 3.663653 2.589263 1.523004 2.967314 3.785232 0.000000 4.533115 4.241435 2.539916 2.952764 1.522468 3.862637 2.515848 0.000000 3.627162 4.147904 2.974876 2.548456 2.504555 4.226956 1.524336 1.523267 0.000000 1.221407 1.396687 2.389795 1.521807 3.161048 2.370034 2.565303 3.813737 3.259994 0.000000 2.997300 1.446614 3.708245 3.745277 4.292960 2.527414 5.004830 5.490588 5.385400 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136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 1.13242 0.85926 0.96940 0.83223 1.23916 1.08153 1.09438 0.41889 0.23393 0.36283 1.15916 0.83109 0.82195 0.65766 1.01517 0.97226 1.11444 0.15401 0.07085 0.30916 1.17428 0.81406 0.72309 0.57444 0.86353 0.87434 0.90283 0.01812 0.05182 0.12889 1.17423 0.81401 0.72095 0.60258 0.88355 0.87066 0.91075 0.08587 0.00715 0.15168 1.17425 0.81419 0.72376 0.62597 0.88203 0.91106 0.88700 0.09206 0.18936 0.15875 1.17427 0.81417 0.73416 0.63297 0.89405 0.85088 0.91922 0.10207 0.11501 0.22774 1.17423 0.81421 0.72315 0.63521 0.87229 0.92401 0.89094 0.10672 0.18578 0.12322 1.17424 0.81424 0.72433 0.60719 0.88307 0.87445 0.92435 0.12264 0.07105 0.19721 1.17424 0.81425 0.72391 0.61181 0.91509 0.87312 0.89435 0.19182 0.07038 0.14450 1.17449 0.81404 0.78762 0.22609 0.86305 0.85373 0.79439 0.13163 0.07379 0.15748 1.17424 0.81429 0.73636 0.59995 0.79920 0.97004 0.89960 0.03907 0.18885 0.13041 1.17421 0.81436 0.72838 0.66539 0.89412 0.93146 0.90355 0.15443 0.23397 0.17905 0.52211 0.23903 0.51787 0.23379 0.52050 0.27042 0.51756 0.26709 0.52222 0.24453 0.52046 0.25358 0.51445 0.24904 0.51924 0.28417 0.51924 0.28839 0.51983 0.27611 0.51765 0.26155 0.51994 0.27477 0.52026 0.27101 0.51490 0.23869 0.51262 0.24110 0.51588 0.26911 0.51385 0.26624 0.0155 -3.7762 1.0266 3.9133 -68.6950 -79.8246 -71.7246 -3.8743 -0.8351 2.0461 4.7197 -6.4098 1.6902 -3.8743 -0.8351 2.0461 9.8776 -12.5732 1.8381 -6.4774 1.3810 -4.4827 0.4595 1.8593 4.8360 2.2111 -1970.2530 -660.9419 -288.0991 4.4422 -30.3509 -8.8287 6.8674 -7.9752 -5.9051 -442.0820 -376.0571 -154.3814 -0.1490 0.5825 3.9646 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:12,11,8,9,5,7,6,3,4,10,2,1/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7s8;s1s2s4;s2;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363830 0.000000 3.644586 2.376222 0.000000 2.521071 2.365790 1.559190 0.000000 4.224723 3.158088 1.552254 2.585498 0.000000 3.609578 1.479112 1.558281 2.426667 2.558059 0.000000 3.043090 3.697161 2.641348 1.541923 3.004371 3.846761 0.000000 4.629335 4.293104 2.579474 2.976285 1.545385 3.920993 2.545590 0.000000 3.699015 4.176528 3.027099 2.573624 2.535702 4.282070 1.545530 1.545884 0.000000 1.265430 1.392275 2.429654 1.545052 3.205017 2.393206 2.592267 3.865797 3.295166 0.000000 2.941203 1.466853 3.787093 3.785463 4.372602 2.596678 5.033737 5.563197 5.410846 2.516751 0.000000 3.914785 2.516237 4.644292 4.633161 5.533801 3.259741 6.028943 6.788171 6.660477 3.521524 1.545196 0.000000 4.572401 3.309540 1.105823 2.210239 2.185589 2.210808 3.103232 2.959659 3.608595 3.369311 4.688879 5.325279 0.000000 2.970828 2.843620 2.183123 1.112142 3.510708 2.798400 2.165149 3.901266 3.502027 2.129898 4.174132 4.674401 2.412440 0.000000 5.242951 3.841646 2.181521 3.527726 1.107855 2.920317 4.017332 2.197536 3.506481 4.159918 4.933937 5.990344 2.430504 4.316253 0.000000 3.850259 2.817975 2.180139 2.926356 1.109852 2.637690 3.395237 2.168589 2.773077 2.989749 3.782630 5.120907 3.079453 3.954367 1.781171 0.000000 4.173660 2.147853 2.224251 2.923750 3.488761 1.110425 4.428255 4.776224 5.117114 3.007073 3.032420 3.153531 2.430061 2.867313 3.725850 3.721891 0.000000 4.390115 2.135703 2.226857 3.379589 2.641307 1.107240 4.661595 4.168813 4.794284 3.249756 2.817645 3.532070 2.789976 3.871472 2.653118 2.551068 1.795193 0.000000 2.684153 4.033664 3.545979 2.159117 3.964439 4.513048 1.106432 3.506006 2.191098 2.709393 5.205585 6.159555 4.081276 2.555485 5.026047 4.152168 5.047855 5.389358 0.000000 4.030374 4.516977 3.038976 2.171621 3.497927 4.399824 1.108742 2.853047 2.175597 3.509108 5.919109 6.781438 3.107459 2.385310 4.347510 4.143517 4.810059 5.232922 1.785290 0.000000 5.335123 4.942274 2.849438 3.299022 2.188161 4.343361 2.791479 1.110286 2.183721 4.499066 6.307596 7.393637 2.804590 3.990288 2.539582 3.092490 5.013706 4.655574 3.827659 2.649215 0.000000 5.375413 5.049963 3.531312 4.014449 2.184593 4.717496 3.510807 1.107077 2.194288 4.712143 6.182770 7.504750 3.924844 4.984972 2.516947 2.499577 5.645888 4.760861 4.356918 3.837631 1.780846 0.000000 3.232574 3.910009 3.384746 2.892284 2.775646 4.321909 2.182689 2.180640 1.108500 3.059928 4.932339 6.305427 4.204963 3.921657 3.787165 2.550501 5.268026 4.744516 2.477931 3.087759 3.097515 2.531556 0.000000 4.509279 5.255588 4.051224 3.519624 3.503730 5.370707 2.181604 2.194715 1.106857 4.281910 6.466013 7.716634 4.489383 4.314126 4.361560 3.773677 6.168718 5.880701 2.554181 2.462142 2.535584 2.521690 1.779055 0.000000 3.772186 2.108348 4.086295 4.413537 4.354908 2.852924 5.603591 5.650017 5.715730 3.280220 1.108716 2.188474 4.991870 4.948001 4.735771 3.624424 3.425473 2.629539 5.895307 6.501517 6.456449 6.109448 5.174094 6.779729 0.000000 2.470447 2.067229 4.380312 4.047697 4.848233 3.456764 5.069122 5.827474 5.410405 2.555417 1.105092 2.186674 5.364818 4.488731 5.556522 4.147262 3.968237 3.767088 5.026529 6.049061 6.656181 6.401010 4.774832 6.385393 1.791500 0.000000 3.668105 2.792010 4.812696 4.497042 5.893273 3.617737 5.851122 7.008287 6.702141 3.428572 2.191743 1.103996 5.427339 4.326694 6.465002 5.591356 3.359284 4.165110 5.846400 6.541298 7.540788 7.825265 6.416995 7.705771 3.106746 2.526190 0.000000 4.648295 2.819632 4.532380 4.815617 5.490928 3.030237 6.310690 6.858151 6.949370 3.994256 2.207546 1.105555 5.037341 4.779461 5.770064 5.220066 2.664300 3.165818 6.601295 6.947414 7.356093 7.589952 6.724305 8.034174 2.561249 3.116030 1.792297 0.000000 4.635855 3.458672 5.668370 5.658506 6.431090 4.260463 6.998241 7.696573 7.546810 4.432738 2.186644 1.105263 6.385006 5.742649 6.854629 5.898834 4.198838 4.369298 7.063852 7.803964 8.368336 8.337870 7.083630 8.592092 2.516984 2.531067 1.789646 1.786193 0.000000 1.7561079 0.6485585 0.5492411 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 5671 NPrTT= 28269 LenC2= 5449 LenP2D= 18944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.87D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.241786027580 -520.243487816985 -0.001701789405 -520.457464523021 -0.213976706036 -520.357480188557 0.099984334464 -520.538659220036 -0.181179031478 -520.556984866902 -0.018325646866 -520.557327004479 -0.000342137577 -520.557378402575 -0.000051398097 -520.557391154323 -0.000012751748 -520.557233897917 0.000157256406 -520.557234122511 -0.000000224594 -520.557234115180 0.000000007332 -520.557234173029 -0.000000057850 -520.557234191323 -0.000000018293 -520.557234191380 -0.000000000057 -520.557234191396 -0.000000000016 -520.557234191 16 5.186689942935e+02 -2.747287523696e+03 9.402951033819e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.09480573e-03 -1.48567480e+00 4.03876628e-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 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 0.016699776 0.053708233 -0.025828748 -0.005373859 0.011731682 -0.014369050 -0.007617016 -0.007495553 0.004990822 -0.005966728 -0.001078359 -0.000930753 0.000232642 -0.002764027 0.000436715 0.003679814 -0.002329937 0.006749906 -0.003847253 0.004228844 0.003547086 -0.003099202 -0.001143364 -0.004622203 -0.002779873 0.002164910 -0.002190532 -0.005155356 -0.046430990 0.018236886 -0.000376515 0.009276306 -0.002154223 0.008570739 -0.001083297 0.004015219 -0.002671243 -0.003067339 0.005415542 0.002121583 0.000488882 0.007775108 0.000680247 -0.007666233 0.000889543 0.005329256 0.003060244 -0.004952258 0.002523048 -0.008603688 0.010184774 0.000844185 -0.007387418 -0.002874636 0.004770239 0.005768323 0.000690755 -0.004427821 -0.000761915 0.006512750 -0.004999085 -0.001779118 0.006620434 -0.004786615 -0.003182882 -0.005366953 0.003690503 0.001679158 -0.006319053 -0.005696940 0.004627646 -0.000768268 0.001062155 -0.006583458 -0.003907506 -0.001319586 0.004264661 -0.005624877 -0.001081597 0.005401987 0.000935345 0.001610649 -0.005006513 0.005095469 0.007383853 -0.000036785 -0.002187295 0.053708233 0.009793466 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -520.567116522082 -520.567210427590 -0.000093905508 -520.567209804595 0.000000622994 -520.567188125954 0.000021678641 -520.567187349298 0.000000776656 -520.567188485173 -0.000001135875 -520.567188513928 -0.000000028755 -520.567188523027 -0.000000009099 -520.567188523074 -0.000000000047 -520.567188523070 0.000000000004 -520.567188523 10 5.178591650888e+02 -2.724535200957e+03 9.294441083871e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181544. IVT= 91604 IEndB= 91604 NGot= 939524096 MDV= 868204413 LenX= 868204413 LenY= 868180256 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= 11935 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 O O O O O O O O O O O O O O O O O O O O O O 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 -18.720593 -14.020972 -9.981258 -9.936491 -9.930016 -9.911941 -9.905540 -9.892672 -9.890008 -9.888436 -9.885931 -9.883504 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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 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 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 1.13251 0.85920 0.97199 0.85251 1.23551 1.06091 1.08456 0.43596 0.26017 0.37294 1.15921 0.83107 0.82346 0.67632 1.00669 0.96843 1.10263 0.15560 0.08665 0.31188 1.17434 0.81408 0.72196 0.59569 0.84856 0.86375 0.89797 0.02480 0.05538 0.13991 1.17430 0.81403 0.71914 0.62220 0.87216 0.85971 0.90112 0.08413 0.01200 0.14043 1.17430 0.81421 0.72269 0.64128 0.87270 0.90357 0.87899 0.09484 0.18858 0.15242 1.17434 0.81421 0.73173 0.65471 0.88194 0.83828 0.90847 0.10408 0.11355 0.20665 1.17428 0.81423 0.72205 0.65151 0.86371 0.91594 0.88278 0.10930 0.18215 0.12553 1.17430 0.81426 0.72277 0.62852 0.87240 0.86471 0.91698 0.12290 0.07469 0.18719 1.17429 0.81427 0.72262 0.63062 0.90969 0.86133 0.88515 0.19062 0.07139 0.14493 1.17458 0.81406 0.78804 0.25760 0.85380 0.83795 0.78139 0.13066 0.06598 0.15728 1.17430 0.81431 0.73341 0.62027 0.78424 0.97562 0.88135 0.03672 0.19765 0.12678 1.17425 0.81440 0.72680 0.67922 0.88207 0.92430 0.89996 0.15305 0.23064 0.18616 0.51766 0.24957 0.51238 0.24982 0.51568 0.27984 0.51262 0.27919 0.51497 0.25855 0.51469 0.26318 0.50980 0.25540 0.51452 0.29087 0.51354 0.30052 0.51480 0.28616 0.51268 0.27196 0.51520 0.28276 0.51452 0.27609 0.50788 0.23841 0.50928 0.25669 0.51194 0.27243 0.50900 0.27008 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 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 -0.266262 -0.121931 -0.136443 -0.199210 -0.443588 -0.427949 -0.441479 -0.378712 -0.404898 0.138655 -0.344647 -0.670854 0.232771 0.237800 0.204480 0.208185 0.226481 0.222130 0.234793 0.194608 0.185941 0.199036 0.215363 0.202044 0.209397 0.253709 0.234037 0.215626 0.220918 0.00000 3.86453852e-02 -1.54213693e+00 4.81253718e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0982 -3.9197 1.2232 4.1073 -68.1919 -80.7104 -71.9384 -3.8036 -0.7849 2.1077 5.4217 -7.0968 1.6751 -3.8036 -0.7849 2.1077 14.4227 -17.8960 2.6891 -6.3045 1.4080 -4.4829 0.8459 0.4791 6.1412 1.7225 -2021.2249 -687.8867 -295.3018 10.5212 -29.6793 -7.0171 15.9431 -9.0395 5.3092 -457.0895 -387.6322 -158.5583 2.2854 1.8678 5.4117 0 -520.5671885 9.811E-9 4.672E-5 4.0308733,-5.2763001,1.2454268,-2.8278491,-0.5835419,1.5670486 C01 [X(C10H17N1O1)] 0.0386454 -1.5421369 0.4812537 @ 0.000026088 0.000154794 -0.000018345 0.000025241 0.000075445 0.000142605 0.000000453 -0.000057637 -0.000020151 0.000053766 0.000086025 -0.000003443 -0.000004086 -0.000001632 0.000010009 -0.000019980 0.000030206 -0.000026946 -0.000005323 0.000012818 0.000023341 0.000004392 0.000006800 -0.000013596 -0.000022479 0.000006035 -0.000001306 -0.000070423 -0.000308792 0.000022766 -0.000012593 0.000017695 -0.000098567 0.000028164 -0.000019893 0.000001166 0.000013078 0.000005133 -0.000011874 -0.000016232 -0.000027310 0.000002753 0.000000559 0.000015458 -0.000019661 -0.000004758 0.000008684 -0.000003713 0.000000142 -0.000001305 -0.000033577 0.000001331 0.000004383 -0.000015717 0.000001189 -0.000017263 0.000013299 0.000007118 -0.000014409 -0.000005720 0.000009895 0.000002973 -0.000004212 -0.000000843 0.000006749 0.000013057 0.000002218 0.000009637 0.000026800 0.000012613 -0.000004576 0.000009006 0.000006338 -0.000006243 0.000021532 -0.000002478 -0.000003818 0.000021816 -0.000000135 -0.000001450 -0.000007287 -0.000024146 0.000008799 -0.000025285 -0.000009108 0.000012694 0.000001250 150.11309999999997 AuxInfo=1/0/N:12,11,8,9,5,7,6,3,4,10,2,1/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7s8;s1s2s4;s2;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000092461 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C10H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 150.11309999999997 0 1 AuxInfo=1/0/N:12,11,8,9,5,7,6,3,4,10,2,1/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7s8;s1s2s4;s2;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3186.inp" -scrdir="/scratch/" chk=000092461-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 000092461 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000301 0.000059 0.016058 0.004677 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.214217e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.6647219047 154 356 154 46 46 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 29 29 29 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,8,9,5,7,6,3,4,10,2,1/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7s8;s1s2s4;s2;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.363830 0.000000 3.644587 2.376223 0.000000 2.521071 2.365790 1.559190 0.000000 4.224723 3.158089 1.552253 2.585498 0.000000 3.609578 1.479112 1.558282 2.426666 2.558060 0.000000 3.043091 3.697162 2.641348 1.541924 3.004370 3.846761 0.000000 4.629335 4.293104 2.579473 2.976285 1.545385 3.920993 2.545589 0.000000 3.699015 4.176528 3.027098 2.573623 2.535702 4.282070 1.545529 1.545883 0.000000 1.265430 1.392275 2.429655 1.545052 3.205017 2.393205 2.592267 3.865797 3.295165 0.000000 2.941203 1.466853 3.787094 3.785463 4.372603 2.596677 5.033738 5.563197 5.410846 2.516751 0.000000 3.914786 2.516237 4.644293 4.633162 5.533802 3.259741 6.028944 6.788171 6.660478 3.521525 1.545197 0.000000 4.572402 3.309541 1.105823 2.210239 2.185590 2.210809 3.103232 2.959659 3.608594 3.369311 4.688880 5.325280 0.000000 2.970828 2.843620 2.183123 1.112142 3.510708 2.798400 2.165149 3.901266 3.502026 2.129898 4.174132 4.674402 2.412440 0.000000 5.242951 3.841646 2.181521 3.527726 1.107855 2.920318 4.017332 2.197536 3.506481 4.159918 4.933937 5.990345 2.430505 4.316253 0.000000 3.850259 2.817975 2.180138 2.926356 1.109853 2.637690 3.395238 2.168589 2.773077 2.989748 3.782630 5.120906 3.079453 3.954367 1.781171 0.000000 4.173660 2.147854 2.224251 2.923751 3.488762 1.110426 4.428255 4.776225 5.117114 3.007074 3.032421 3.153531 2.430062 2.867313 3.725851 3.721891 0.000000 4.390115 2.135703 2.226857 3.379588 2.641307 1.107240 4.661595 4.168813 4.794283 3.249756 2.817646 3.532070 2.789976 3.871472 2.653118 2.551068 1.795194 0.000000 2.684153 4.033664 3.545979 2.159118 3.964439 4.513048 1.106433 3.506006 2.191098 2.709393 5.205585 6.159556 4.081276 2.555485 5.026047 4.152168 5.047855 5.389358 0.000000 4.030374 4.516977 3.038976 2.171621 3.497926 4.399824 1.108742 2.853046 2.175597 3.509108 5.919109 6.781438 3.107458 2.385310 4.347509 4.143517 4.810059 5.232922 1.785291 0.000000 5.335123 4.942274 2.849438 3.299021 2.188160 4.343361 2.791478 1.110286 2.183721 4.499066 6.307596 7.393637 2.804589 3.990288 2.539582 3.092491 5.013706 4.655574 3.827659 2.649214 0.000000 5.375413 5.049964 3.531311 4.014448 2.184593 4.717497 3.510807 1.107077 2.194289 4.712143 6.182770 7.504751 3.924844 4.984971 2.516946 2.499578 5.645888 4.760861 4.356919 3.837631 1.780846 0.000000 3.232575 3.910009 3.384745 2.892284 2.775646 4.321910 2.182690 2.180639 1.108500 3.059928 4.932339 6.305428 4.204963 3.921658 3.787164 2.550501 5.268027 4.744516 2.477932 3.087760 3.097514 2.531556 0.000000 4.509279 5.255587 4.051223 3.519624 3.503729 5.370707 2.181603 2.194714 1.106857 4.281909 6.466013 7.716634 4.489383 4.314126 4.361560 3.773677 6.168718 5.880700 2.554181 2.462142 2.535584 2.521690 1.779055 0.000000 3.772186 2.108348 4.086295 4.413536 4.354908 2.852923 5.603591 5.650017 5.715731 3.280220 1.108716 2.188473 4.991870 4.948001 4.735772 3.624424 3.425474 2.629540 5.895307 6.501517 6.456449 6.109448 5.174094 6.779729 0.000000 2.470447 2.067229 4.380312 4.047697 4.848234 3.456764 5.069123 5.827474 5.410405 2.555418 1.105092 2.186675 5.364819 4.488731 5.556523 4.147262 3.968237 3.767088 5.026529 6.049062 6.656181 6.401011 4.774833 6.385393 1.791500 0.000000 3.668105 2.792010 4.812696 4.497041 5.893273 3.617737 5.851122 7.008287 6.702141 3.428572 2.191743 1.103996 5.427339 4.326694 6.465002 5.591356 3.359284 4.165110 5.846399 6.541298 7.540788 7.825265 6.416995 7.705771 3.106746 2.526190 0.000000 4.648295 2.819632 4.532380 4.815617 5.490928 3.030237 6.310691 6.858152 6.949370 3.994256 2.207546 1.105555 5.037342 4.779461 5.770065 5.220066 2.664300 3.165819 6.601295 6.947414 7.356093 7.589952 6.724306 8.034174 2.561249 3.116030 1.792297 0.000000 4.635855 3.458671 5.668370 5.658505 6.431090 4.260462 6.998241 7.696572 7.546809 4.432738 2.186643 1.105262 6.385006 5.742648 6.854629 5.898833 4.198837 4.369298 7.063851 7.803963 8.368335 8.337870 7.083630 8.592091 2.516984 2.531066 1.789646 1.786193 0.000000 C10H17NO 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 0 150.11309999999997 AuxInfo=1/0/N:12,11,8,9,5,7,6,3,4,10,2,1/CRV:10.3,12.1/rA:29O1NCCCCCCCC3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s2s3;s4;s5;s7s8;s1s2s4;s2;s11;s3;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.7561080 0.6485584 0.5492411 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= 5671 NPrTT= 28269 LenC2= 5449 LenP2D= 18944. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 1.87D-03 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 153 153 153 153 153 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -520.268376044727 -520.223036867109 0.045339177618 -520.453581895787 -0.230545028679 -520.380244787308 0.073337108479 -520.533196010439 -0.152951223131 -520.566931424572 -0.033735414133 -520.567112436318 -0.000181011746 -520.567208360890 -0.000095924572 -520.567210236954 -0.000001876064 -520.567237188814 -0.000026951859 -520.567237338717 -0.000000149904 -520.567237458088 -0.000000119371 -520.567237505061 -0.000000046973 -520.567237520568 -0.000000015506 -520.567237521667 -0.000000001099 -520.567237521680 -0.000000000013 -520.567237521671 0.000000000009 -520.567237522 17 5.178589382461e+02 -2.724534900044e+03 9.294440023712e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181804. IVT= 91864 IEndB= 91864 NGot= 939524096 MDV= 868204153 LenX= 868204153 LenY= 868179996 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= 11935 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= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523648 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73098402. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 5.52D-15 1.11D-09 XBig12= 1.38D+02 6.42D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 5.52D-15 1.11D-09 XBig12= 5.15D+01 1.82D+00. 87 vectors produced by pass 2 Test12= 5.52D-15 1.11D-09 XBig12= 1.12D-01 3.06D-02. 87 vectors produced by pass 3 Test12= 5.52D-15 1.11D-09 XBig12= 5.59D-05 9.41D-04. 39 vectors produced by pass 4 Test12= 5.52D-15 1.11D-09 XBig12= 2.49D-09 4.18D-06. 3 vectors produced by pass 5 Test12= 5.52D-15 1.11D-09 XBig12= 9.87D-14 2.62D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 390 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.24 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 127.403 -5.299 110.828 -2.294 -1.118 92.504 174.953 -12.322 207.313 -8.933 -9.640 158.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1321.800S 2017-06-20T00:10:45.000+02:00 -18.72060 -14.02098 -9.98126 -9.93649 -9.93001 -9.91194 -9.90555 -9.89267 -9.89001 -9.88844 -9.88594 -9.88351 -0.93313 -0.85795 -0.75769 -0.70540 -0.67858 -0.66232 -0.62604 -0.58580 -0.54391 -0.53884 -0.49582 -0.46953 -0.44767 -0.42146 -0.41282 -0.40458 -0.39237 -0.38943 -0.37506 -0.35427 -0.34503 -0.33825 -0.33022 -0.32383 -0.32108 -0.31506 -0.30498 -0.30152 -0.29476 -0.27351 -0.26067 -0.25562 -0.19674 -0.18932 -0.00916 0.07638 0.08149 0.08616 0.09619 0.10272 0.11179 0.11338 0.12089 0.13501 0.13895 0.14247 0.14698 0.15181 0.16215 0.16817 0.16979 0.17940 0.18404 0.18874 0.19455 0.20361 0.20644 0.20929 0.22165 0.22735 0.23050 0.23516 0.24186 0.26009 0.27554 0.28235 0.29042 0.29301 0.30559 0.31063 0.32178 0.32856 0.34796 0.35476 0.36590 0.37449 0.38688 0.40204 0.41683 0.41904 0.43061 0.44975 0.45494 0.46239 0.47585 0.48990 0.50766 0.52097 0.52756 0.54107 0.57691 0.58660 0.61644 0.65084 0.70394 0.73765 0.74062 0.76853 0.83194 0.84550 0.84943 0.87871 0.89327 0.90725 0.93417 0.98191 0.99536 1.00193 1.01506 1.03486 1.05733 1.06604 1.07654 1.08832 1.09634 1.11709 1.12007 1.13290 1.16250 1.17080 1.18439 1.20763 1.23779 1.28385 1.32399 1.38575 1.42967 1.47833 1.49909 1.72381 22.42623 22.50839 22.52264 22.57264 22.62224 22.62826 22.64628 22.67676 22.68410 22.69263 31.51054 41.58399 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 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 -0.266272 -0.122067 -0.136372 -0.199555 -0.443472 -0.428008 -0.441318 -0.378674 -0.405094 0.138886 -0.344584 -0.670881 0.232794 0.237847 0.204449 0.208152 0.226506 0.222136 0.234795 0.194603 0.185936 0.199041 0.215404 0.202074 0.209383 0.253698 0.234038 0.215628 0.220925 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 -0.266272 -0.122067 0.096422 0.038292 -0.030871 0.020635 -0.011920 0.006304 0.012385 0.138886 0.118497 -0.000290 0.00000 6.34717019e-02 -1.56065321e+00 4.13887355e-01 1.27402925e+02 -5.29892436e+00 1.10827893e+02 -2.29384445e+00 -1.11844874e+00 9.25036645e+01 -12.3275 -1.2737 -0.0009 -0.0005 0.0003 16.0260 53.0706 71.3058 98.4255 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.0417 71.2785 98.3855 136.8658 170.2767 210.2398 242.1271 302.8942 316.2149 325.4383 370.8365 414.2834 448.6820 521.6371 544.4277 561.8843 646.8069 693.7067 753.6697 778.2686 790.7783 836.9591 850.4774 879.1023 909.0904 929.6539 950.8291 984.0425 996.7842 1030.9638 1063.5009 1068.8638 1079.3152 1083.2674 1113.9942 1118.4729 1152.2583 1162.2198 1199.1419 1216.0301 1233.9915 1245.1801 1260.5035 1275.8132 1300.5313 1305.5936 1308.9559 1321.7934 1335.5662 1345.7880 1351.7917 1355.1658 1359.9854 1386.2722 1403.4833 1455.5019 1461.6143 1463.6274 1468.8951 1472.5355 1475.4506 1482.0040 1492.7562 1636.8485 2947.7848 2949.9253 2964.6285 2965.7866 2975.7918 2978.9864 2980.5607 2983.6724 3010.1740 3016.5356 3029.9615 3034.0084 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