Gaussian 09 GINC-KIMIK2160 CBGUSER 000110792 EM64L-G09RevD.01 9-Aug-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 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,12,10,8,11,7,5,9,6,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.2/rA:27OOON2C3CC3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s3s5;s4s7;s4s9;s2;s11;s12;s6;s8;s8;s10;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30952.inp" -scrdir="/scratch/" chk=000110792.chk nprocshared=12 mem=21GB #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 000110792 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 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 6 8 6 12 9 27 10 11 6 7 9 15 8 10 16 17 11 18 13 14 19 20 21 22 23 24 25 26 1.4515 1.4486 1.4206 1.4214 1.3534 0.972 1.353 1.3607 1.4876 1.3826 1.3793 1.0965 1.4771 1.3734 1.0937 1.093 1.3873 1.0833 1.4942 1.5138 1.0954 1.0958 1.0952 1.0948 1.0947 1.0937 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 9 10 6 6 7 1 1 1 2 2 5 5 5 8 1 1 1 7 7 16 3 3 5 4 4 7 4 4 9 2 2 2 14 14 19 11 11 11 21 21 22 12 12 12 24 24 25 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 27 11 7 9 9 2 5 15 5 15 15 8 10 10 7 16 17 16 17 17 5 11 11 7 18 18 9 13 13 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 109.8371 111.5643 109.3931 116.9553 109.187 129.8243 120.9849 111.1359 103.9342 107.7985 112.5449 110.6602 110.4838 109.8509 119.2094 130.9253 104.0725 108.647 108.4507 111.8934 112.7288 110.7135 121.5216 122.4157 116.0626 122.1611 115.7526 122.0863 124.625 115.6342 119.7407 109.0114 110.329 109.7877 109.1375 109.5927 108.9674 111.0298 110.4376 110.4489 107.8053 107.8095 109.2238 110.9644 110.6126 110.6109 108.8212 108.8282 106.8891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 6 6 6 12 12 12 6 6 6 27 27 11 11 10 10 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 3 3 5 5 4 4 4 9 9 9 2 2 2 19 19 19 20 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 6 6 6 8 8 8 6 6 6 12 12 12 9 9 10 10 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 2 5 15 7 16 17 1 5 15 14 19 20 5 11 7 18 9 13 1 2 15 1 2 15 8 10 8 10 3 11 3 11 1 16 17 1 16 17 4 18 4 18 4 13 4 13 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 103.9846 -17.3102 -134.5895 17.4881 -101.8724 137.7228 63.8922 179.9976 -55.8444 179.3966 -60.7729 59.3373 -1.1363 178.7523 -0.331 179.5906 -0.0149 -179.9086 10.273 -110.0752 125.6694 -170.4386 69.2132 -55.0421 0.2784 179.0431 -179.0841 -0.3195 0.6762 -179.219 179.8923 -0.003 -10.7414 106.387 -128.0483 170.6858 -72.1858 53.3788 0.4992 -179.4174 178.9613 -0.9553 -179.7176 0.172 0.1766 -179.9337 -0.2273 119.3026 -119.7699 179.8734 -60.5967 60.3309 -179.8729 -58.9937 59.2403 59.5622 -179.5586 -61.3246 -59.6933 61.1859 179.4199 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 148 162 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 27 27 27 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= 31209 LenC2= 5685 LenP2D= 19338. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.13D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00223 0.00583 0.00813 0.01255 0.01421 0.01466 0.01553 0.01661 0.01883 0.02209 0.02270 0.02347 0.02420 0.02996 0.05446 0.05463 0.05698 0.05735 0.05798 0.06534 0.07321 0.07400 0.07468 0.08154 0.09167 0.10806 0.11252 0.11303 0.13622 0.14864 0.15754 0.15948 0.16000 0.16002 0.16024 0.16057 0.16181 0.16303 0.22030 0.22274 0.22494 0.23426 0.24240 0.24665 0.25060 0.25162 0.26323 0.31067 0.31351 0.33345 0.34022 0.34077 0.34189 0.34205 0.34237 0.34242 0.34274 0.34292 0.34369 0.34390 0.34426 0.34991 0.35687 0.36233 0.37973 0.39342 0.42830 0.43822 0.45416 0.47334 0.50811 0.52493 0.53649 0.54901 0.56496 RFO step: Lambda=-5.80112158D-07. 1 2 3 0.00188233 0.00000409 0.00000000 0.00000277 0.00000093 0.00000093 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 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 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 2.77717 2.82945 2.77321 2.81026 2.64034 1.89026 2.59044 2.58554 2.83785 2.65703 2.65230 2.10183 2.86439 2.65981 2.09060 2.08827 2.69918 2.06901 2.85176 2.88445 2.08948 2.10112 2.07970 2.08955 2.08949 2.08847 2.08672 2.08500 1.92359 1.97695 1.88573 2.09946 1.93821 2.23337 2.10827 1.99946 1.83193 1.85973 1.87140 1.88270 2.02327 1.89766 2.06413 2.32021 1.83070 1.90224 1.86762 1.96134 1.99086 1.90572 2.12475 2.09999 2.05828 2.12037 2.02392 2.13889 2.11006 2.06632 2.10665 1.87613 1.88926 1.90218 1.95080 1.94876 1.89530 1.90760 1.93556 1.94186 1.91180 1.90900 1.85732 1.92156 1.93948 1.92828 1.89019 1.89223 1.89089 2.01667 -0.03111 -2.18611 0.06135 -2.04243 2.18206 1.13047 -3.12759 -0.93700 3.07674 -1.09649 0.96186 -0.34245 2.77916 -0.04998 3.08692 0.01814 -3.10418 -0.01447 -2.14774 2.03189 3.03878 0.90551 -1.19805 0.05346 -3.13369 -3.00706 0.08897 -0.04201 3.11910 3.00358 -0.11849 -0.06955 1.99464 -2.10737 3.12686 -1.09214 1.08904 -0.00319 -3.13978 3.07945 -0.05714 -3.05731 0.06456 0.06505 -3.09626 0.01073 2.12020 -2.09928 -3.11163 -1.00216 1.06155 3.12399 -1.06503 1.03446 1.05322 -3.13581 -1.03631 -1.07382 1.02035 3.11984 0.00026 0.00006 -0.00020 0.00014 0.00019 -0.00005 0.00006 -0.00015 -0.00010 0.00009 -0.00013 -0.00001 -0.00001 -0.00010 0.00000 0.00000 0.00009 -0.00001 -0.00003 -0.00003 0.00000 -0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 -0.00001 -0.00004 -0.00004 -0.00007 0.00003 0.00005 0.00000 -0.00004 0.00000 -0.00002 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00008 0.00006 0.00000 0.00000 0.00000 -0.00005 0.00007 -0.00002 -0.00006 0.00000 0.00000 0.00004 0.00003 -0.00001 0.00000 -0.00002 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 -0.00003 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00003 0.00000 0.00002 0.00000 0.00002 0.00002 0.00004 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 0.00008 -0.00020 -0.00031 -0.00012 -0.00008 -0.00006 0.00004 0.00019 -0.00001 -0.00003 0.00014 0.00017 0.00022 0.00000 0.00014 0.00022 0.00004 0.00000 0.00010 0.00009 0.00016 0.00003 0.00002 0.00004 0.00004 0.00003 0.00004 0.00007 0.00010 0.00017 0.00002 -0.00002 0.00026 -0.00018 0.00000 0.00001 0.00013 -0.00006 -0.00002 -0.00005 0.00004 0.00014 -0.00016 0.00000 -0.00005 0.00017 0.00039 -0.00034 -0.00015 0.00034 -0.00049 0.00015 -0.00005 0.00010 -0.00005 -0.00008 0.00000 0.00008 -0.00005 0.00016 0.00015 -0.00001 0.00000 -0.00024 -0.00020 -0.00002 0.00003 0.00024 0.00010 -0.00014 -0.00014 0.00002 -0.00005 0.00006 0.00003 0.00009 0.00263 0.00270 0.00268 -0.00260 -0.00303 -0.00292 -0.00034 -0.00037 -0.00049 0.00036 0.00041 0.00030 0.00034 0.00030 0.00001 -0.00010 -0.00003 0.00003 -0.00179 -0.00176 -0.00165 -0.00094 -0.00092 -0.00081 0.00019 0.00074 -0.00060 -0.00005 -0.00093 -0.00089 -0.00001 0.00003 0.00145 0.00159 0.00142 0.00077 0.00091 0.00075 0.00002 0.00014 0.00074 0.00086 0.00005 -0.00001 0.00002 -0.00004 0.00101 0.00116 0.00099 0.00107 0.00122 0.00105 -0.00004 -0.00004 0.00005 -0.00020 -0.00020 -0.00012 0.00012 0.00012 0.00020 0.00065 0.00018 -0.00039 0.00034 0.00033 0.00000 0.00011 -0.00025 -0.00036 0.00015 -0.00019 -0.00002 -0.00011 -0.00024 -0.00003 -0.00001 0.00010 -0.00004 -0.00006 -0.00009 -0.00005 -0.00008 -0.00006 -0.00006 0.00007 -0.00002 -0.00003 -0.00005 -0.00009 -0.00005 -0.00046 0.00014 0.00019 -0.00017 -0.00002 -0.00028 -0.00008 0.00002 0.00011 0.00018 0.00002 0.00002 -0.00004 0.00005 0.00007 -0.00017 0.00005 0.00039 -0.00041 0.00005 -0.00006 -0.00005 0.00011 -0.00001 0.00001 -0.00001 -0.00016 0.00028 -0.00010 -0.00021 -0.00023 -0.00020 0.00023 0.00019 0.00018 0.00016 -0.00014 0.00003 0.00023 -0.00008 -0.00020 -0.00002 -0.00003 0.00003 -0.00008 -0.00002 0.00011 0.00187 0.00193 0.00194 -0.00205 -0.00246 -0.00246 0.00024 0.00005 0.00026 0.00056 0.00058 0.00057 0.00102 0.00110 0.00055 -0.00059 -0.00006 -0.00118 -0.00106 -0.00075 -0.00109 -0.00105 -0.00074 -0.00107 -0.00019 0.00030 -0.00020 0.00030 0.00020 0.00013 0.00023 0.00016 0.00135 0.00140 0.00145 0.00076 0.00081 0.00086 -0.00067 0.00055 -0.00003 0.00118 -0.00036 0.00079 -0.00029 0.00086 0.00296 0.00326 0.00293 0.00184 0.00214 0.00182 0.00023 0.00010 0.00024 0.00051 0.00037 0.00052 -0.00003 -0.00016 -0.00002 0.00068 0.00027 -0.00058 0.00004 0.00021 -0.00008 0.00005 -0.00021 -0.00017 0.00014 -0.00022 0.00012 0.00007 -0.00003 -0.00003 0.00013 0.00032 0.00000 -0.00005 0.00001 0.00004 0.00008 -0.00003 -0.00004 0.00011 0.00001 0.00000 0.00000 -0.00002 0.00005 -0.00029 0.00016 0.00017 0.00009 -0.00020 -0.00028 -0.00007 0.00014 0.00005 0.00016 -0.00003 0.00007 0.00010 -0.00011 0.00008 -0.00022 0.00022 0.00078 -0.00076 -0.00010 0.00028 -0.00054 0.00026 -0.00006 0.00012 -0.00007 -0.00024 0.00028 -0.00002 -0.00026 -0.00006 -0.00005 0.00022 0.00019 -0.00006 -0.00004 -0.00016 0.00006 0.00046 0.00002 -0.00034 -0.00016 -0.00001 -0.00002 -0.00002 0.00001 0.00020 0.00449 0.00463 0.00463 -0.00465 -0.00549 -0.00538 -0.00011 -0.00032 -0.00023 0.00092 0.00100 0.00087 0.00136 0.00140 0.00056 -0.00069 -0.00009 -0.00115 -0.00285 -0.00251 -0.00273 -0.00199 -0.00166 -0.00188 0.00000 0.00104 -0.00080 0.00024 -0.00073 -0.00076 0.00022 0.00019 0.00280 0.00299 0.00287 0.00153 0.00172 0.00161 -0.00064 0.00069 0.00071 0.00205 -0.00030 0.00078 -0.00026 0.00083 0.00397 0.00442 0.00393 0.00291 0.00336 0.00287 0.00019 0.00006 0.00029 0.00030 0.00017 0.00041 0.00008 -0.00005 0.00019 2.77785 2.82972 2.77263 2.81029 2.64055 1.89019 2.59049 2.58533 2.83768 2.65717 2.65209 2.10195 2.86446 2.65978 2.09056 2.08840 2.69950 2.06901 2.85171 2.88446 2.08952 2.10120 2.07967 2.08951 2.08960 2.08848 2.08672 2.08500 1.92357 1.97700 1.88544 2.09962 1.93838 2.23346 2.10807 1.99918 1.83186 1.85987 1.87145 1.88286 2.02324 1.89773 2.06423 2.32010 1.83078 1.90202 1.86784 1.96212 1.99010 1.90561 2.12503 2.09945 2.05854 2.12031 2.02403 2.13883 2.10982 2.06659 2.10662 1.87587 1.88920 1.90213 1.95101 1.94895 1.89524 1.90756 1.93540 1.94193 1.91227 1.90902 1.85698 1.92140 1.93947 1.92826 1.89017 1.89223 1.89109 2.02117 -0.02648 -2.18149 0.05670 -2.04793 2.17668 1.13037 -3.12791 -0.93722 3.07766 -1.09550 0.96273 -0.34110 2.78056 -0.04942 3.08623 0.01805 -3.10533 -0.01731 -2.15025 2.02915 3.03679 0.90386 -1.19993 0.05347 -3.13264 -3.00786 0.08922 -0.04274 3.11834 3.00380 -0.11831 -0.06675 1.99762 -2.10450 3.12840 -1.09041 1.09065 -0.00384 -3.13909 3.08016 -0.05509 -3.05762 0.06535 0.06479 -3.09543 0.01469 2.12462 -2.09535 -3.10873 -0.99880 1.06442 3.12418 -1.06498 1.03475 1.05352 -3.13563 -1.03591 -1.07373 1.02030 3.12003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000264 0.000048 0.008851 0.001881 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.945700e-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 1 1 2 2 3 3 4 4 5 5 5 6 7 7 8 8 9 10 11 12 12 12 13 13 13 14 14 14 6 8 6 12 9 27 10 11 6 7 9 15 8 10 16 17 11 18 13 14 19 20 21 22 23 24 25 26 1.4696 1.4973 1.4675 1.4871 1.3972 1.0003 1.3708 1.3682 1.5017 1.406 1.4035 1.1122 1.5158 1.4075 1.1063 1.1051 1.4283 1.0949 1.5091 1.5264 1.1057 1.1119 1.1005 1.1057 1.1057 1.1052 1.1042 1.1033 -DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 6 6 9 10 6 6 7 1 1 1 2 2 5 5 5 8 1 1 1 7 7 16 3 3 5 4 4 7 4 4 9 2 2 2 14 14 19 11 11 11 21 21 22 12 12 12 24 24 25 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 8 12 27 11 7 9 9 2 5 15 5 15 15 8 10 10 7 16 17 16 17 17 5 11 11 7 18 18 9 13 13 14 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 110.2134 113.2708 108.0445 120.2904 111.051 127.9625 120.7949 114.5604 104.9619 106.5547 107.2233 107.8707 115.9248 108.7281 118.266 132.9381 104.8912 108.9905 107.0066 112.3765 114.0677 109.1895 121.7391 120.3208 117.9306 121.488 115.962 122.5494 120.8975 118.3912 120.7019 107.4941 108.2469 108.9867 111.7724 111.6555 108.5928 109.2973 110.8993 111.2605 109.5383 109.3778 106.4168 110.097 111.1243 110.4821 108.3 108.4167 108.3402 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 6 6 6 12 12 12 6 6 6 27 27 11 11 10 10 7 7 7 9 9 9 6 6 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 3 3 5 5 4 4 4 9 9 9 2 2 2 19 19 19 20 20 1 1 1 1 1 1 2 2 2 2 2 2 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 6 6 6 8 8 8 6 6 6 12 12 12 9 9 10 10 11 11 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 14 14 2 5 15 7 16 17 1 5 15 14 19 20 5 11 7 18 9 13 1 2 15 1 2 15 8 10 8 10 3 11 3 11 1 16 17 1 16 17 4 18 4 18 4 13 4 13 21 22 23 21 22 23 24 25 26 24 25 26 24 25 115.5468 -1.7824 -125.255 3.515 -117.0228 125.0229 64.7714 -179.1978 -53.686 176.284 -62.8245 55.1108 -19.6212 159.2343 -2.8637 176.8673 1.0396 -177.8562 -0.8289 -123.0562 116.4186 174.1093 51.882 -68.6432 3.0633 -179.5471 -172.2918 5.0978 -2.4068 178.7114 172.0925 -6.7893 -3.9849 114.2842 -120.7434 179.156 -62.5749 62.3976 -0.183 -179.8961 176.4394 -3.2738 -175.1711 3.6992 3.7272 -177.4025 0.6147 121.4786 -120.2797 -178.2834 -57.4195 60.8222 178.9913 -61.0219 59.27 60.3448 -179.6684 -59.3765 -61.5251 58.4617 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,8,11,7,5,9,6,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.2/rA:27OOON2C3CC3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s3s5;s4s7;s4s9;s2;s11;s12;s6;s8;s8;s10;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.368935 0.000000 4.381872 3.349905 0.000000 4.638455 4.997046 3.666927 0.000000 2.315120 2.419018 2.384568 2.769038 0.000000 1.451477 1.420587 3.039686 4.237827 1.487635 0.000000 2.306703 3.284287 3.647445 2.386428 1.382646 2.340248 0.000000 1.448578 3.242449 4.718412 3.805901 2.341092 2.373219 1.477139 0.000000 3.667601 3.218413 1.353399 2.433374 1.379317 2.596887 2.403712 3.653026 0.000000 3.657397 4.493185 4.116305 1.352975 2.377256 3.638660 1.373412 2.593478 2.763020 0.000000 4.593397 4.439187 2.401928 1.360704 2.347028 3.789286 2.701321 4.164281 1.387299 2.313242 0.000000 2.844012 1.421436 4.502878 6.357201 3.685785 2.350084 4.448551 4.029888 4.541020 5.747392 5.813260 0.000000 6.024328 5.592951 2.858237 2.417299 3.729780 5.081510 4.194685 5.658271 2.492762 3.658560 1.494199 6.950630 0.000000 4.216410 2.390376 5.279945 7.295184 4.807775 3.675969 5.576902 5.223174 5.474075 6.777273 6.695574 1.513781 7.699894 0.000000 2.069322 2.078358 3.024937 4.804843 2.134722 1.096507 3.119896 3.183458 2.918697 4.342168 4.193405 2.589531 5.344251 3.989693 0.000000 2.075469 3.396017 5.302605 4.260697 3.001529 2.961081 2.140751 1.093664 4.253528 3.035865 4.701514 4.113495 6.169276 5.070573 3.920242 0.000000 2.072477 4.223809 5.495502 4.224868 3.152060 3.203826 2.150378 1.092982 4.393556 2.946205 4.760725 4.867023 6.234004 6.136399 3.793070 1.798971 0.000000 4.223627 5.335475 5.198556 2.068279 3.376004 4.494021 2.154185 2.923281 3.845559 1.083319 3.278074 6.515441 4.485388 7.533430 5.229031 3.188129 2.993590 0.000000 2.505921 2.074203 5.276020 6.618276 4.005681 2.622383 4.464715 3.693496 5.088805 5.805448 6.277303 1.095423 7.542825 2.139800 2.951107 3.685643 4.397881 6.433267 0.000000 3.238455 2.067797 4.462215 6.742641 3.989381 2.603109 4.913981 4.581272 4.715278 6.221911 6.068974 1.095773 7.120816 2.145861 2.357952 4.874710 5.308396 7.053189 1.783524 0.000000 6.718035 6.483262 3.936593 2.484318 4.493300 5.925459 4.675542 6.150142 3.404604 3.835749 2.146274 7.869724 1.095172 8.623182 6.256209 6.612235 6.628227 4.447745 8.391630 8.100350 0.000000 6.391771 5.555443 2.851041 3.141076 4.087690 5.318716 4.702995 6.117869 2.804940 4.297691 2.138611 6.901318 1.094802 7.448835 5.629417 6.503319 6.829272 5.150182 7.595732 7.111406 1.769537 0.000000 6.326271 5.941747 2.849816 3.143928 4.086055 5.321758 4.702163 6.123215 2.803268 4.300674 2.138644 7.213315 1.094659 8.040409 5.361595 6.771270 6.624433 5.156460 7.843517 7.218476 1.769468 1.784953 0.000000 4.875904 3.346950 6.229193 8.315533 5.752930 4.498973 6.488465 5.982212 6.469917 7.738917 7.725102 2.161562 8.738699 1.093674 4.671558 5.822683 6.806661 8.462802 2.483898 2.491796 9.677608 8.501640 9.029581 0.000000 4.821718 2.649156 4.900965 7.317827 4.933279 3.977402 5.885582 5.791312 5.328395 6.997184 6.552777 2.158180 7.378671 1.095026 4.197624 5.713807 6.760396 7.843229 3.056653 2.496863 8.344097 7.007782 7.677961 1.779869 0.000000 4.364975 2.651054 5.637771 7.198529 4.940438 3.984864 5.514930 5.121842 5.651606 6.628211 6.737578 2.158167 7.775639 1.095038 4.547913 4.749606 6.075497 7.292008 2.490745 3.061080 8.617429 7.487468 8.254833 1.779956 1.759236 0.000000 3.974635 2.713905 0.971999 4.343434 2.411314 2.544873 3.787907 4.593580 1.910521 4.541201 3.196044 3.695601 3.819261 4.496182 2.375240 5.166460 5.402587 5.614205 4.530326 3.547987 4.887881 3.781130 3.788578 5.386524 4.127532 4.982358 0.000000 1.2016046 0.4748540 0.3673976 -9.97751 -9.95693 -9.94441 -9.93873 -9.92765 -9.92392 -9.92162 -9.88754 -9.87614 -1.01338 -1.00398 -0.94894 -0.87703 -0.76393 -0.72958 -0.71077 -0.67580 -0.63697 -0.60996 -0.57842 -0.55298 -0.54883 -0.52863 -0.48246 -0.47200 -0.45552 -0.44962 -0.42677 -0.41536 -0.40099 -0.39252 -0.38031 -0.35542 -0.35229 -0.35058 -0.34470 -0.32967 -0.32356 -0.32217 -0.31064 -0.30764 -0.28261 -0.25084 -0.23693 -0.22973 -0.21157 -0.20708 -0.06027 -0.03427 0.01633 0.05131 0.07835 0.09051 0.09207 0.11066 0.11369 0.12088 0.12740 0.12842 0.14121 0.14881 0.16180 0.16744 0.17119 0.17753 0.18542 0.19069 0.19684 0.20220 0.20608 0.21632 0.22016 0.23644 0.24423 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80921 -18.78198 -18.77815 -13.99816 -10.01380 -9.97751 -9.95693 -9.94441 -9.93873 -9.92765 -9.92392 -9.92162 -9.88754 -9.87614 -1.01338 -1.00398 -0.94894 -0.87703 -0.76393 -0.72958 -0.71077 -0.67580 -0.63697 -0.60996 -0.57842 -0.55298 -0.54883 -0.52863 -0.48246 -0.47200 -0.45552 -0.44962 -0.42677 -0.41536 -0.40099 -0.39252 -0.38031 -0.35542 -0.35229 -0.35058 -0.34470 -0.32967 -0.32356 -0.32217 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156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13234 0.85939 0.94489 0.88885 1.18622 0.97214 1.27378 0.39333 0.17203 0.42625 1.13232 0.85938 0.94219 0.89817 0.99162 1.26741 1.18944 0.16097 0.42303 0.36409 1.13222 0.85950 0.94701 0.87837 1.09419 1.11987 1.27685 0.26658 0.33225 0.47888 1.15981 0.83023 0.89528 0.74824 1.13664 0.92633 0.85316 0.26385 -0.07940 0.26994 1.17419 0.81376 0.75082 0.37285 0.89882 0.93854 0.83588 -0.04226 -0.03573 0.22464 1.17444 0.81391 0.75299 0.57834 0.88180 0.74891 0.90482 0.01229 0.11347 0.15703 1.17428 0.81373 0.75936 0.36960 0.93614 0.90719 0.80752 -0.08797 -0.12625 0.16678 1.17430 0.81408 0.74592 0.63526 0.80564 0.90957 0.92657 0.10950 0.11934 0.17707 1.17426 0.81379 0.76945 0.27692 0.96676 0.80622 0.83667 0.00086 0.07465 0.15550 1.17427 0.81406 0.75600 0.52120 0.90064 0.92892 0.81112 0.17771 0.23929 0.21962 1.17431 0.81397 0.76402 0.32477 0.91399 0.88780 0.79633 0.08816 -0.02047 0.21565 1.17432 0.81423 0.74749 0.57262 0.72198 0.97581 0.92853 0.01694 0.16270 0.10483 1.17415 0.81428 0.72632 0.70391 0.90763 0.91646 0.93252 0.19934 0.17986 0.21450 1.17419 0.81432 0.72740 0.67081 0.91317 0.91862 0.90431 0.18647 0.20334 0.17698 0.52283 0.25498 0.51729 0.24981 0.51691 0.25012 0.52294 0.21316 0.51829 0.25204 0.52331 0.29241 0.50971 0.23803 0.51086 0.25367 0.51119 0.25620 0.51246 0.27605 0.51315 0.26472 0.51216 0.25501 0.48943 0.13406 2.9721 0.0273 1.0432 3.1500 -84.5757 -78.4571 -82.9472 -3.0568 -0.6221 -3.7634 -2.5823 3.5363 -0.9539 -3.0568 -0.6221 -3.7634 38.7891 36.2029 4.9705 -6.5139 -21.7388 5.0978 -2.0155 -0.4039 -4.7221 -9.7502 -2746.2531 -981.9073 -232.5381 27.0928 -20.1063 -38.8743 -5.6369 4.5629 -6.9815 -641.0410 -515.9272 -206.9520 -6.9044 10.4395 -0.4414 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,8,11,7,5,9,6,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.2/rA:27OOON2C3CC3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s3s5;s4s7;s4s9;s2;s11;s12;s6;s8;s8;s10;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.471083 0.000000 4.447284 2.979466 0.000000 4.746424 4.985871 3.701285 0.000000 2.356804 2.390371 2.446491 2.790227 0.000000 1.469616 1.467518 3.062730 4.280843 1.501727 0.000000 2.388701 3.413677 3.726146 2.423991 1.406039 2.397711 0.000000 1.497282 3.480997 4.800965 3.892031 2.375520 2.433558 1.515772 0.000000 3.728047 3.018660 1.397208 2.432942 1.403537 2.611172 2.442852 3.709888 0.000000 3.783282 4.605358 4.187416 1.370802 2.415041 3.714608 1.407511 2.680545 2.793479 0.000000 4.734270 4.355348 2.450993 1.368209 2.426545 3.867821 2.796771 4.291985 1.428343 2.375517 0.000000 3.033702 1.487125 4.222020 6.440739 3.753812 2.467705 4.668027 4.358138 4.449218 5.959399 5.820061 0.000000 6.169752 5.444180 2.906771 2.472423 3.820262 5.159467 4.305447 5.799521 2.553151 3.743903 1.509088 6.870925 0.000000 4.427262 2.430250 4.710429 7.279056 4.810582 3.772683 5.786770 5.615288 5.212189 6.956502 6.530829 1.526387 7.378631 0.000000 2.080464 2.095820 3.283201 4.904224 2.225474 1.112242 3.178958 3.185592 3.090179 4.433152 4.380286 2.648888 5.554997 4.028036 0.000000 2.131617 3.840196 5.414904 4.328806 3.105552 3.146533 2.190482 1.106296 4.342843 3.085864 4.832464 4.635591 6.310239 5.725056 4.040329 0.000000 2.104971 4.396608 5.592827 4.385010 3.164021 3.179978 2.210191 1.105066 4.466067 3.110216 4.933643 5.136093 6.429946 6.494591 3.657614 1.802425 0.000000 4.381030 5.519209 5.278307 2.095690 3.429239 4.597032 2.199563 3.035442 3.886269 1.094872 3.337649 6.808305 4.566834 7.827970 5.322176 3.227817 3.220465 0.000000 2.712077 2.112779 5.054314 6.742641 4.083490 2.729502 4.702188 4.046005 5.030267 6.050956 6.327733 1.105704 7.516572 2.191910 3.021124 4.175605 4.743992 6.768799 0.000000 3.354003 2.126897 4.351071 6.813777 4.054278 2.683228 5.066568 4.783915 4.700730 6.377728 6.119325 1.111863 7.119971 2.195145 2.379375 5.257707 5.405291 7.262545 1.800772 0.000000 6.859821 6.366758 3.984794 2.528763 4.568016 5.997545 4.766819 6.279341 3.450810 3.898516 2.141542 7.824499 1.100531 8.356719 6.444313 6.723411 6.831423 4.503817 8.398503 8.115276 0.000000 6.490444 5.377178 2.836436 3.215243 4.182616 5.393749 4.814806 6.244369 2.853203 4.392425 2.165761 6.761616 1.105741 7.042057 5.854989 6.644856 7.006667 5.241377 7.476250 7.090918 1.802162 0.000000 6.509560 5.738865 2.933431 3.212170 4.179428 5.391205 4.831563 6.289957 2.881339 4.409810 2.170266 7.081849 1.105711 7.625443 5.569468 6.939247 6.837397 5.269796 7.806719 7.163993 1.800353 1.770973 0.000000 5.109278 3.401471 5.733448 8.333973 5.788355 4.616862 6.722401 6.391243 6.260187 7.948735 7.603005 2.170379 8.457464 1.105171 4.734634 6.474091 7.192600 8.790265 2.538120 2.547208 9.446478 8.123872 8.662498 0.000000 5.002698 2.698255 4.249463 7.246465 4.911219 4.057317 6.058289 6.140101 5.022066 7.127544 6.325941 2.182682 6.977490 1.104245 4.207509 6.354858 7.041136 8.080902 3.111343 2.542821 8.001822 6.555294 7.133184 1.790849 0.000000 4.587146 2.673768 4.949188 7.163028 4.919366 4.074272 5.742768 5.573576 5.314105 6.821703 6.510108 2.173891 7.363703 1.103335 4.587234 5.485131 6.536667 7.626323 2.536896 3.109197 8.271134 6.953038 7.759757 1.791427 1.789815 0.000000 4.031910 2.171045 1.000284 4.360376 2.484065 2.598549 3.854751 4.655862 1.954121 4.594648 3.242462 3.289386 3.860829 3.727185 2.813130 5.216512 5.504783 5.674137 4.190956 3.443486 4.921372 3.698343 3.933205 4.737416 3.280291 4.040703 0.000000 1.0754096 0.4944042 0.3579318 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= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 31209 LenC2= 5679 LenP2D= 19200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.09D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.173441253308 -668.240920916474 -0.067479663165 -668.384194725348 -0.143273808874 -668.392879973247 -0.008685247898 -668.398921168585 -0.006041195339 -668.399949074050 -0.001027905465 -668.399990025883 -0.000040951834 -668.399992602224 -0.000002576341 -668.400015917617 -0.000023315392 -668.400016115471 -0.000000197855 -668.400016124311 -0.000000008840 -668.400016253614 -0.000000129304 -668.400016258053 -0.000000004439 -668.400016258149 -0.000000000096 -668.400016258199 -0.000000000050 -668.400016258193 0.000000000006 -668.400016258 16 6.664504427183e+02 -3.402865634016e+03 1.147446043558e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503499. IVT= 104260 IEndB= 104260 NGot= 2818572288 MDV= 2722397438 LenX= 2722397438 LenY= 2722369441 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.16932226e+00 1.07246360e-02 4.10429721e-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 8 8 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 0.019691294 0.003040480 0.017267086 -0.024653093 -0.013042470 -0.017634601 -0.011285216 -0.031935658 0.005671274 0.000963827 -0.003133251 0.000799515 0.014137144 0.001877301 -0.002942729 -0.007896780 0.004736773 0.010163432 -0.001333562 0.003842249 -0.004832938 0.000857422 0.011584591 -0.003341014 0.010543893 0.019874623 -0.002262940 -0.017212060 0.016391882 -0.008018901 -0.041076307 -0.009491746 -0.008182556 0.030817803 -0.001037680 -0.000438145 -0.006229487 -0.003366908 -0.000817526 -0.003223228 -0.004477052 -0.005470378 0.010571887 -0.001721979 0.011812406 0.001268141 0.006544035 -0.008312266 0.001240306 0.007425898 0.002374746 -0.002609783 0.007959032 -0.002326331 0.000488613 0.007661331 0.003416282 0.001758834 -0.002417415 0.011816583 -0.001567648 0.004576409 -0.001415260 0.001785903 -0.008354517 -0.000990741 0.000098464 -0.007268549 0.004945619 0.006394207 0.000338489 0.001883525 -0.000673261 -0.006712070 0.000171180 0.000356537 0.003562819 -0.005075928 0.016786150 -0.006456617 0.001740607 0.041076307 0.010520204 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -668.420932973361 -668.421080776482 -0.000147803121 -668.421081138743 -0.000000362261 -668.421082323931 -0.000001185189 -668.421091085178 -0.000008761247 -668.421091491018 -0.000000405840 -668.421091448980 0.000000042038 -668.421091627475 -0.000000178495 -668.421091635115 -0.000000007640 -668.421091635440 -0.000000000325 -668.421091635484 -0.000000000045 -668.421091635524 -0.000000000039 -668.421091636 12 6.653007909060e+02 -3.373591203066e+03 1.133676167543e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98503499. IVT= 104260 IEndB= 104260 NGot= 2818572288 MDV= 2722397438 LenX= 2722397438 LenY= 2722369441 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 1.13243 0.85932 0.95018 0.90035 1.12231 0.96840 1.30665 0.38217 0.19236 0.45430 1.13243 0.85931 0.94535 0.92195 0.99031 1.19160 1.21779 0.22768 0.40774 0.40168 1.13230 0.85945 0.94767 0.89971 1.06775 1.09346 1.29509 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0.29443 0.50703 0.24669 0.50557 0.25723 0.50617 0.25930 0.50744 0.27978 0.50912 0.27196 0.50811 0.25548 0.46564 0.15703 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 O O 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 -0.268459 -0.295847 -0.420172 -0.030503 0.100794 -0.081007 0.231883 -0.396905 0.093687 -0.500706 0.071472 -0.207472 -0.754618 -0.677548 0.227762 0.232215 0.232627 0.256099 0.232660 0.190583 0.246283 0.237201 0.234527 0.212786 0.218919 0.236417 0.377322 0.00000 1.28965376e+00 1.37605032e-01 2.27684709e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2780 0.3498 0.5787 3.3470 -82.6081 -77.8396 -82.9838 -4.3455 -0.2604 -1.3377 -1.4643 3.3042 -1.8399 -4.3455 -0.2604 -1.3377 47.9959 30.7810 3.7104 -12.1468 -32.0101 3.7129 -0.5922 -0.6278 -7.9531 -5.1475 -2655.5543 -1134.7483 -199.8916 43.5062 -36.4853 -1.7079 -35.9979 -13.2477 -34.4420 -641.3689 -492.7306 -232.8711 -17.8934 -3.5460 15.8091 0 -668.4210916 7.315E-9 1.043E-4 -1.0886587,2.456609,-1.3679503,-3.2307828,-0.1935751,-0.9945388 C01 [X(C10H13N1O3)] 1.2896538 0.137605 0.2276847 @ 0.000143270 0.000233160 -0.000040043 -0.000249967 0.000094584 0.000061190 0.000064468 -0.000233295 -0.000004339 0.000080054 -0.000167084 0.000051310 0.000115803 -0.000153696 0.000015651 -0.000074239 -0.000447898 -0.000048604 -0.000136152 0.000078959 -0.000103419 -0.000067157 0.000008162 -0.000037342 0.000142841 0.000369272 -0.000004277 0.000086419 0.000070691 0.000125125 -0.000223604 0.000054314 -0.000116073 0.000256874 -0.000006719 0.000053270 -0.000019005 0.000040458 -0.000019268 -0.000073906 -0.000002382 -0.000031890 0.000005514 0.000043784 0.000001215 0.000020883 0.000018452 0.000007808 -0.000022773 -0.000016991 0.000007396 0.000016468 -0.000014224 -0.000034934 -0.000036686 0.000010013 0.000004222 -0.000027104 0.000005388 -0.000004753 0.000015349 0.000000780 0.000007000 0.000033297 -0.000007885 0.000051443 -0.000009181 -0.000018871 0.000018690 -0.000005850 -0.000001821 0.000007528 0.000007009 0.000003402 0.000012970 0.000010981 0.000004000 0.000009688 -0.000053603 0.000035445 0.000010435 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,8,11,7,5,9,6,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.2/rA:27OOON2C3CC3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s3s5;s4s7;s4s9;s2;s11;s12;s6;s8;s8;s10;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000110792 EM64L-G09RevD.01 9-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C10H13NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 182.11189999999993 0 1 AuxInfo=1/0/N:14,13,12,10,8,11,7,5,9,6,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.2/rA:27OOON2C3CC3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s3s5;s4s7;s4s9;s2;s11;s12;s6;s8;s8;s10;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30269.inp" -scrdir="/scratch/" chk=000110792-Freq.chk nprocshared=8 mem=21GB #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 000110792 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 16 16 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 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 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 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| 0.000372 0.000099 0.051428 0.012515 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.143767e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 906.1931503347 166 388 166 52 52 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 27 27 27 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,8,11,7,5,9,6,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.2/rA:27OOON2C3CC3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s3s5;s4s7;s4s9;s2;s11;s12;s6;s8;s8;s10;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.471083 0.000000 4.447283 2.979466 0.000000 4.746425 4.985871 3.701285 0.000000 2.356804 2.390371 2.446491 2.790227 0.000000 1.469616 1.467518 3.062729 4.280843 1.501728 0.000000 2.388701 3.413677 3.726145 2.423991 1.406039 2.397712 0.000000 1.497283 3.480997 4.800964 3.892030 2.375519 2.433558 1.515772 0.000000 3.728047 3.018659 1.397207 2.432943 1.403537 2.611172 2.442852 3.709887 0.000000 3.783282 4.605358 4.187416 1.370803 2.415041 3.714608 1.407510 2.680544 2.793479 0.000000 4.734270 4.355348 2.450992 1.368210 2.426545 3.867821 2.796771 4.291985 1.428343 2.375517 0.000000 3.033702 1.487125 4.222019 6.440739 3.753812 2.467704 4.668027 4.358138 4.449217 5.959399 5.820060 0.000000 6.169752 5.444180 2.906771 2.472423 3.820262 5.159467 4.305447 5.799520 2.553152 3.743903 1.509088 6.870925 0.000000 4.427262 2.430250 4.710429 7.279057 4.810582 3.772683 5.786771 5.615288 5.212189 6.956502 6.530829 1.526387 7.378631 0.000000 2.080464 2.095821 3.283201 4.904224 2.225475 1.112242 3.178959 3.185592 3.090179 4.433152 4.380286 2.648889 5.554997 4.028037 0.000000 2.131618 3.840197 5.414904 4.328806 3.105552 3.146534 2.190482 1.106297 4.342843 3.085863 4.832464 4.635591 6.310239 5.725057 4.040330 0.000000 2.104971 4.396608 5.592827 4.385010 3.164020 3.179978 2.210190 1.105066 4.466067 3.110216 4.933643 5.136092 6.429946 6.494591 3.657614 1.802425 0.000000 4.381030 5.519209 5.278306 2.095689 3.429238 4.597033 2.199563 3.035442 3.886269 1.094872 3.337649 6.808305 4.566833 7.827970 5.322176 3.227817 3.220465 0.000000 2.712076 2.112779 5.054314 6.742641 4.083490 2.729501 4.702188 4.046005 5.030267 6.050955 6.327732 1.105704 7.516572 2.191910 3.021125 4.175606 4.743991 6.768799 0.000000 3.354002 2.126897 4.351071 6.813778 4.054279 2.683228 5.066568 4.783916 4.700730 6.377728 6.119325 1.111863 7.119971 2.195145 2.379376 5.257708 5.405291 7.262545 1.800772 0.000000 6.859822 6.366758 3.984794 2.528763 4.568016 5.997545 4.766819 6.279341 3.450810 3.898516 2.141543 7.824499 1.100531 8.356719 6.444313 6.723411 6.831423 4.503817 8.398503 8.115276 0.000000 6.490445 5.377179 2.836436 3.215244 4.182617 5.393750 4.814806 6.244369 2.853204 4.392425 2.165762 6.761616 1.105742 7.042058 5.854990 6.644856 7.006667 5.241377 7.476251 7.090919 1.802162 0.000000 6.509560 5.738865 2.933431 3.212170 4.179428 5.391205 4.831563 6.289957 2.881340 4.409810 2.170266 7.081849 1.105711 7.625442 5.569468 6.939247 6.837397 5.269796 7.806719 7.163993 1.800353 1.770973 0.000000 5.109278 3.401472 5.733448 8.333974 5.788355 4.616862 6.722401 6.391244 6.260187 7.948735 7.603004 2.170380 8.457464 1.105171 4.734635 6.474092 7.192600 8.790265 2.538120 2.547208 9.446478 8.123873 8.662498 0.000000 5.002698 2.698255 4.249464 7.246466 4.911219 4.057317 6.058290 6.140102 5.022066 7.127544 6.325941 2.182682 6.977490 1.104245 4.207510 6.354859 7.041136 8.080902 3.111344 2.542821 8.001823 6.555295 7.133184 1.790849 0.000000 4.587146 2.673767 4.949188 7.163028 4.919366 4.074271 5.742768 5.573576 5.314104 6.821702 6.510107 2.173891 7.363703 1.103336 4.587234 5.485131 6.536667 7.626322 2.536896 3.109197 8.271133 6.953037 7.759756 1.791428 1.789815 0.000000 4.031910 2.171044 1.000284 4.360376 2.484065 2.598548 3.854751 4.655861 1.954120 4.594648 3.242462 3.289386 3.860828 3.727185 2.813131 5.216512 5.504782 5.674137 4.190956 3.443486 4.921372 3.698343 3.933204 4.737416 3.280292 4.040703 0.000000 C10H13NO3 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 0 182.11189999999993 AuxInfo=1/0/N:14,13,12,10,8,11,7,5,9,6,4,3,2,1/CRV:4.3,6.3,7.3,8.3,9.3,11.2/rA:27OOON2C3CC3CC3C3C3CCCHHHHHHHHHHHHH/rB:;;;;s1s2s5;s5;s1s7;s3s5;s4s7;s4s9;s2;s11;s12;s6;s8;s8;s10;s12;s12;s13;s13;s13;s14;s14;s14;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0754097 0.4944042 0.3579318 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= 31209 LenC2= 5679 LenP2D= 19200. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.09D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 164 164 164 164 164 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -668.214778757167 -668.268444187264 -0.053665430097 -668.401684028530 -0.133239841266 -668.413861829433 -0.012177800903 -668.419964737070 -0.006102907637 -668.421082820811 -0.001118083741 -668.421130351672 -0.000047530860 -668.421133196091 -0.000002844419 -668.421109921437 0.000023274654 -668.421109981231 -0.000000059793 -668.421110238921 -0.000000257691 -668.421110356311 -0.000000117390 -668.421110369832 -0.000000013521 -668.421110370102 -0.000000000269 -668.421110370141 -0.000000000040 -668.421110370141 0.000000000000 -668.421110370147 -0.000000000005 -668.421110370 17 6.653007112594e+02 -3.373590963425e+03 1.133675991461e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 2818572288 MDV= 2722397826 LenX= 2722397826 LenY= 2722369829 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= 13861 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= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407262. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.06D-15 1.19D-09 XBig12= 2.71D+02 1.02D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.06D-15 1.19D-09 XBig12= 8.97D+01 1.55D+00. 81 vectors produced by pass 2 Test12= 7.06D-15 1.19D-09 XBig12= 3.61D-01 7.69D-02. 81 vectors produced by pass 3 Test12= 7.06D-15 1.19D-09 XBig12= 7.66D-05 6.85D-04. 53 vectors produced by pass 4 Test12= 7.06D-15 1.19D-09 XBig12= 9.25D-09 1.11D-05. 6 vectors produced by pass 5 Test12= 7.06D-15 1.19D-09 XBig12= 1.13D-12 7.45D-08. 2 vectors produced by pass 6 Test12= 7.06D-15 1.19D-09 XBig12= 6.79D-16 2.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.762 -0.411 142.873 7.347 6.996 78.420 244.905 2.822 281.005 25.169 24.175 130.404 (Enter /mnt/data/applications/G09/g09/l716.exe) PT929.400S Wed Aug 9 19:57:00 2017 -18.79559 -18.78875 -18.78270 -13.99901 -10.01635 -9.97812 -9.96584 -9.95599 -9.94582 -9.93579 -9.93164 -9.92938 -9.89853 -9.88254 -0.98326 -0.97292 -0.92982 -0.86424 -0.75400 -0.71879 -0.70250 -0.67040 -0.62775 -0.60529 -0.57014 -0.54994 -0.54264 -0.50668 -0.46885 -0.45775 -0.44826 -0.44255 -0.42230 -0.40842 -0.39173 -0.38750 -0.37855 -0.35650 -0.35350 -0.34550 -0.33884 -0.33299 -0.32672 -0.31744 -0.31047 -0.30014 -0.28795 -0.24997 -0.23953 -0.22913 -0.20863 -0.20183 -0.06243 -0.04305 0.02563 0.03901 0.07148 0.07829 0.08327 0.09502 0.10104 0.10743 0.11966 0.12285 0.13531 0.14736 0.15390 0.15946 0.16261 0.17209 0.17695 0.18190 0.18439 0.18854 0.19445 0.20416 0.20711 0.22692 0.23384 0.24405 0.25209 0.25620 0.26758 0.26877 0.27381 0.28845 0.29115 0.30342 0.31115 0.31731 0.33085 0.33182 0.33894 0.34998 0.36127 0.38057 0.38863 0.40212 0.41983 0.42748 0.43167 0.43986 0.45608 0.46265 0.48120 0.48772 0.49512 0.52749 0.55427 0.57711 0.60720 0.63947 0.65699 0.68136 0.70249 0.72820 0.74508 0.77252 0.79172 0.81349 0.82636 0.85615 0.86671 0.88543 0.90118 0.92457 0.93029 0.95123 0.97555 0.98334 1.00202 1.03233 1.03802 1.06244 1.07314 1.07815 1.08104 1.09044 1.10675 1.13497 1.15153 1.16852 1.20986 1.22956 1.23704 1.26605 1.32105 1.34203 1.45412 1.66949 1.71935 1.80593 22.31299 22.49453 22.53398 22.55239 22.56874 22.60177 22.61996 22.64933 22.67235 22.76549 31.52902 41.49836 41.51563 41.54583 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 O O 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 -0.268223 -0.295793 -0.420211 -0.030449 0.100762 -0.081341 0.232088 -0.397044 0.093844 -0.500792 0.071324 -0.207310 -0.754603 -0.677598 0.227734 0.232236 0.232627 0.256100 0.232656 0.190537 0.246284 0.237207 0.234522 0.212785 0.218922 0.236419 0.377319 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O N C C C C C C C C C C -0.268223 -0.295793 -0.042892 -0.030449 0.100762 0.146392 0.232088 0.067819 0.093844 -0.244692 0.071324 0.215883 -0.036591 -0.009473 0.00000 -1.28336893e+00 2.11399531e-01 -2.05194512e-01 1.50761675e+02 -4.11038043e-01 1.42872924e+02 7.34701552e+00 6.99614565e+00 7.84204270e+01 -6.6654 -1.8075 -0.0008 -0.0006 0.0005 8.1545 41.6349 65.9304 80.0510 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 41.5610 65.9278 80.0413 81.6596 102.5703 135.8087 151.2980 218.4904 231.5852 255.7478 265.5088 302.5899 320.0595 368.2140 444.9925 485.0296 538.5224 552.8317 568.5716 594.8697 611.6116 623.3205 741.5082 762.4725 790.1323 809.8383 845.3914 851.3332 878.2199 912.0664 933.1994 966.8995 991.1346 1006.9889 1040.5424 1044.3741 1063.7290 1113.7033 1130.1430 1136.6432 1179.4325 1235.3856 1247.7624 1262.1959 1271.0872 1286.0386 1312.6461 1322.2056 1348.9159 1377.6275 1392.3559 1398.5048 1427.9271 1455.9150 1461.0932 1461.6793 1470.5600 1476.9827 1479.3432 1490.9388 1584.3215 1613.9390 2943.3938 2950.5958 2987.5325 2993.5459 2995.5270 3039.9603 3050.8568 3063.4720 3090.6665 3101.7595 3122.8346 3139.0821 3400.5765 3.1876 3.0085 2.0572 1.1405 4.6203 3.8534 2.6895 3.7475 1.5893 2.8211 3.0896 4.2511 3.3726 4.6506 5.5503 5.4392 5.1657 4.3936 3.9976 5.5632 3.0678 1.4938 4.6332 5.9683 5.2885 1.1192 3.4963 5.0309 1.3664 3.7866 5.0531 2.5957 2.4587 2.0025 3.3532 1.5449 3.9208 2.1442 1.0875 1.4323 2.6782 3.1588 1.1530 1.3584 1.6348 2.2556 1.9895 1.1351 2.6557 1.3910 1.2851 1.2985 3.7356 1.0765 1.2580 1.0524 1.5194 1.4155 1.0762 1.0890 7.4632 8.3426 1.0837 1.0644 1.0376 1.0364 1.0579 1.0987 1.1069 1.0965 1.0991 1.1011 1.0994 1.0922 1.0658 0.0032 0.0077 0.0078 0.0045 0.0286 0.0419 0.0363 0.1054 0.0502 0.1087 0.1283 0.2293 0.2036 0.3715 0.6475 0.7539 0.8826 0.7911 0.7614 1.1599 0.6761 0.3419 1.5009 2.0443 1.9453 0.4325 1.4722 2.1483 0.6209 1.8559 2.5928 1.4298 1.4231 1.1964 2.1391 0.9928 2.6139 1.5669 0.8184 1.0903 2.1950 2.8404 1.0577 1.2750 1.5562 2.1979 2.0197 1.1692 2.8470 1.5554 1.4679 1.4963 4.4877 1.3445 1.5823 1.3248 1.9360 1.8193 1.3877 1.4263 11.0373 12.8034 5.5316 5.4596 5.4563 5.4719 5.5929 5.9825 6.0702 6.0629 6.1858 6.2413 6.3172 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