Gaussian 09 GINC-KIMIK2075 CBGUSER 000145745 EM64L-G09RevD.01 21-Jul-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 126.0917 0 1 AuxInfo=1/0/N:7,5,6,8,9,3,4,10,2,1/E:(2,3)(4,5)(6,7)/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s1s8s9;s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15879.inp" -scrdir="/scratch/" chk=000145745.chk nprocshared=4 mem=3GB #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 000145745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 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 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 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 (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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 3 4 19 5 8 11 6 9 12 7 13 14 7 15 16 17 18 10 20 21 10 22 23 1.2306 1.4689 1.4689 1.0201 1.5388 1.5326 1.0971 1.5389 1.5326 1.0971 1.5271 1.0964 1.0983 1.527 1.0983 1.0963 1.0963 1.0953 1.5125 1.0967 1.0955 1.5124 1.0954 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 3 3 3 10 10 20 4 4 4 10 10 22 1 1 8 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 4 19 19 5 8 11 8 11 11 6 9 12 9 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 20 21 20 21 21 10 22 23 22 23 23 8 9 9 110.3656 109.2221 109.2149 110.5059 110.3127 107.7866 113.4968 107.017 107.4642 110.5069 110.3191 107.7875 113.4944 107.014 107.4611 113.3277 110.358 108.538 109.6348 108.336 106.3832 113.3206 108.5323 110.3615 108.3409 109.6355 106.3877 111.2477 109.7341 110.0253 109.7365 110.0242 105.9348 112.5256 110.0384 110.3265 106.9741 108.839 107.9813 112.5232 110.325 110.0331 108.8558 106.9734 107.9743 121.3918 121.3896 116.9331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 19 19 19 3 3 3 19 19 19 2 2 2 8 8 8 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 9 9 9 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 20 20 21 21 4 4 22 22 23 23 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 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 10 5 8 11 5 8 11 6 9 12 6 9 12 7 13 14 7 13 14 7 13 14 10 20 21 10 20 21 10 20 21 7 15 16 7 15 16 7 15 16 10 22 23 10 22 23 10 22 23 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 1 9 1 9 1 9 1 8 1 8 1 8 61.8543 -64.4689 178.4775 -178.0654 55.6114 -61.4422 -61.8584 64.467 -178.4791 178.0569 -55.6177 61.4363 -54.0969 -177.487 66.2977 70.4259 -52.9642 -169.1795 -171.1963 65.4136 -50.8017 49.8716 -69.3168 171.6361 -74.7554 166.0561 47.009 167.1251 47.9366 -71.1105 54.101 -66.2913 177.4893 -70.4292 169.1785 52.9591 171.2002 50.8079 -65.4114 -49.863 -171.6463 69.3194 74.7685 -47.0148 -166.0491 -167.1191 71.0975 -47.9367 45.6974 167.3263 -76.4942 169.4838 -68.8874 47.2922 -74.8117 46.8172 162.9967 -45.6973 -167.3248 76.4949 74.8035 -46.8239 -163.0043 -169.4835 68.889 -47.2913 148.0681 -37.9882 -90.972 82.9718 25.4628 -160.5935 -148.074 37.9821 -25.4603 160.5958 90.9746 -82.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 138 138 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3685 LenP2D= 13665. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.70D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00578 0.00594 0.01164 0.01213 0.01776 0.02248 0.02979 0.03998 0.04141 0.04146 0.04170 0.04577 0.04756 0.05069 0.05104 0.05374 0.05398 0.05546 0.05847 0.06015 0.06970 0.07060 0.07278 0.08161 0.08223 0.08324 0.08727 0.09316 0.09527 0.09529 0.09824 0.10927 0.12141 0.15266 0.16170 0.19008 0.21032 0.24994 0.26091 0.26543 0.27232 0.27680 0.28690 0.28874 0.29732 0.30391 0.33771 0.33821 0.33869 0.33919 0.34004 0.34009 0.34050 0.34089 0.34102 0.34132 0.34185 0.34210 0.34547 0.35887 0.44766 0.86249 RFO step: Lambda=-2.90169093D-07. 1 2 0.00092979 0.00000097 0.00000411 0.00000402 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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 2.38676 2.80427 2.80427 1.94575 2.92915 2.97284 2.09034 2.92916 2.97284 2.09034 2.92892 2.09138 2.09100 2.92893 2.09100 2.09138 2.09086 2.09114 2.88738 2.09893 2.08796 2.88739 2.08796 2.09893 1.95060 1.96233 1.96233 1.89073 1.94587 1.88249 1.96869 1.89110 1.88240 1.89073 1.94587 1.88249 1.96869 1.89110 1.88241 1.95899 1.91697 1.87248 1.92643 1.90798 1.87848 1.95900 1.87248 1.91697 1.90797 1.92643 1.87847 1.94173 1.91380 1.92196 1.91379 1.92196 1.84832 1.97075 1.87703 1.95818 1.87889 1.90046 1.87429 1.97074 1.95818 1.87703 1.90046 1.87889 1.87430 2.13008 2.13007 2.02291 1.12907 -1.04718 -3.11070 -2.92811 1.17883 -0.88469 -1.12906 1.04718 3.11070 2.92812 -1.17882 0.88470 -0.97012 -3.12017 1.12611 1.19251 -0.95754 -2.99445 -3.00800 1.12513 -0.91177 0.85895 -1.21131 3.01459 -1.27295 2.93997 0.88268 2.92252 0.85227 -1.20502 0.97011 -1.12611 3.12016 -1.19252 2.99444 0.95754 3.00799 0.91176 -1.12514 -0.85895 -3.01459 1.21130 1.27294 -0.88269 -2.93998 -2.92253 1.20502 -0.85228 0.84932 2.96940 -1.28666 2.99405 -1.16906 0.85807 -1.22616 0.89392 2.92105 -0.84932 -2.96940 1.28666 1.22616 -0.89392 -2.92104 -2.99405 1.16906 -0.85807 2.45399 -0.70467 -1.76003 1.36451 0.26677 -2.89188 -2.45398 0.70467 -0.26677 2.89188 1.76003 -1.36450 -0.00004 0.00007 0.00007 0.00012 -0.00005 0.00008 0.00001 -0.00005 0.00008 0.00001 0.00004 0.00004 0.00001 0.00004 0.00001 0.00004 0.00000 -0.00001 0.00010 0.00002 0.00001 0.00010 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 -0.00007 0.00003 0.00001 0.00001 0.00004 -0.00001 -0.00007 0.00003 0.00001 0.00000 -0.00004 0.00003 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00001 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00003 0.00003 0.00001 -0.00005 0.00002 -0.00001 0.00003 -0.00003 -0.00001 0.00005 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00001 0.00002 -0.00001 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00010 -0.00015 -0.00015 -0.00003 -0.00006 0.00011 0.00002 -0.00006 0.00011 0.00002 -0.00006 0.00000 0.00003 -0.00006 0.00003 0.00000 0.00002 0.00007 0.00009 -0.00004 0.00001 0.00009 0.00000 -0.00004 -0.00002 -0.00006 -0.00007 0.00023 -0.00004 0.00009 -0.00016 -0.00011 0.00001 0.00023 -0.00004 0.00009 -0.00016 -0.00011 0.00001 0.00008 -0.00012 0.00018 -0.00015 0.00010 -0.00009 0.00008 0.00018 -0.00012 0.00010 -0.00015 -0.00009 0.00000 -0.00007 0.00002 -0.00006 0.00002 0.00009 -0.00006 0.00006 -0.00011 0.00003 -0.00001 0.00011 -0.00006 -0.00011 0.00006 -0.00001 0.00003 0.00011 -0.00002 -0.00002 -0.00001 -0.00032 -0.00025 -0.00029 -0.00045 -0.00038 -0.00042 0.00032 0.00025 0.00029 0.00045 0.00037 0.00042 0.00020 0.00041 0.00048 0.00020 0.00041 0.00048 0.00004 0.00025 0.00032 0.00007 0.00003 -0.00007 -0.00008 -0.00012 -0.00022 0.00016 0.00012 0.00001 -0.00019 -0.00048 -0.00041 -0.00020 -0.00048 -0.00041 -0.00003 -0.00032 -0.00025 -0.00007 0.00007 -0.00003 0.00008 0.00022 0.00012 -0.00016 -0.00002 -0.00012 -0.00028 -0.00041 -0.00033 -0.00048 -0.00060 -0.00052 -0.00062 -0.00074 -0.00066 0.00028 0.00041 0.00033 0.00062 0.00074 0.00066 0.00048 0.00060 0.00053 -0.00114 0.00006 -0.00109 0.00011 -0.00095 0.00025 0.00114 -0.00006 0.00095 -0.00025 0.00109 -0.00011 0.00003 0.00013 0.00013 0.00020 -0.00014 0.00040 -0.00001 -0.00014 0.00041 -0.00001 0.00019 0.00010 -0.00003 0.00019 -0.00003 0.00010 -0.00004 -0.00017 0.00010 0.00005 -0.00002 0.00010 -0.00002 0.00005 0.00014 -0.00011 -0.00011 -0.00006 0.00003 0.00023 -0.00032 0.00031 -0.00016 -0.00006 0.00003 0.00023 -0.00032 0.00031 -0.00016 0.00004 -0.00036 0.00011 0.00035 -0.00010 -0.00004 0.00004 0.00011 -0.00036 -0.00010 0.00035 -0.00004 -0.00007 -0.00026 0.00021 -0.00026 0.00021 0.00018 -0.00046 -0.00009 0.00000 0.00029 0.00010 0.00022 -0.00046 0.00000 -0.00009 0.00010 0.00029 0.00022 0.00011 0.00011 -0.00022 -0.00004 0.00039 0.00042 -0.00016 0.00027 0.00030 0.00004 -0.00039 -0.00042 0.00016 -0.00027 -0.00030 0.00002 -0.00019 -0.00001 -0.00020 -0.00041 -0.00023 -0.00039 -0.00059 -0.00041 0.00073 0.00070 0.00050 0.00102 0.00100 0.00079 0.00093 0.00090 0.00070 -0.00002 0.00001 0.00019 0.00021 0.00023 0.00042 0.00039 0.00041 0.00060 -0.00073 -0.00050 -0.00070 -0.00102 -0.00079 -0.00100 -0.00093 -0.00070 -0.00090 0.00007 -0.00047 -0.00029 -0.00012 -0.00066 -0.00048 -0.00002 -0.00057 -0.00038 -0.00007 0.00047 0.00028 0.00002 0.00057 0.00038 0.00012 0.00066 0.00048 -0.00204 -0.00197 -0.00224 -0.00217 -0.00178 -0.00171 0.00204 0.00197 0.00178 0.00171 0.00224 0.00217 -0.00007 -0.00002 -0.00002 0.00016 -0.00020 0.00051 0.00002 -0.00020 0.00051 0.00002 0.00014 0.00010 0.00000 0.00014 0.00000 0.00010 -0.00002 -0.00010 0.00019 0.00001 -0.00002 0.00019 -0.00002 0.00001 0.00012 -0.00016 -0.00016 0.00016 -0.00001 0.00031 -0.00048 0.00020 -0.00015 0.00016 -0.00001 0.00031 -0.00048 0.00020 -0.00015 0.00012 -0.00048 0.00029 0.00020 0.00000 -0.00013 0.00012 0.00028 -0.00048 0.00000 0.00020 -0.00013 -0.00007 -0.00032 0.00023 -0.00032 0.00023 0.00026 -0.00052 -0.00003 -0.00011 0.00031 0.00009 0.00032 -0.00052 -0.00011 -0.00003 0.00009 0.00031 0.00032 0.00012 0.00012 -0.00022 -0.00036 0.00014 0.00013 -0.00061 -0.00011 -0.00012 0.00036 -0.00014 -0.00013 0.00061 0.00011 0.00012 0.00021 0.00022 0.00047 -0.00001 0.00000 0.00025 -0.00035 -0.00034 -0.00009 0.00079 0.00073 0.00042 0.00094 0.00088 0.00057 0.00108 0.00102 0.00071 -0.00021 -0.00047 -0.00022 0.00001 -0.00025 0.00000 0.00035 0.00009 0.00035 -0.00079 -0.00042 -0.00073 -0.00094 -0.00057 -0.00088 -0.00108 -0.00071 -0.00102 -0.00021 -0.00088 -0.00061 -0.00060 -0.00126 -0.00100 -0.00064 -0.00131 -0.00105 0.00021 0.00088 0.00061 0.00064 0.00131 0.00105 0.00060 0.00126 0.00100 -0.00319 -0.00191 -0.00333 -0.00206 -0.00274 -0.00146 0.00319 0.00191 0.00274 0.00146 0.00333 0.00206 2.38669 2.80425 2.80425 1.94592 2.92895 2.97335 2.09035 2.92896 2.97335 2.09035 2.92906 2.09148 2.09100 2.92906 2.09100 2.09148 2.09084 2.09105 2.88757 2.09894 2.08794 2.88757 2.08794 2.09894 1.95072 1.96217 1.96217 1.89089 1.94587 1.88281 1.96821 1.89130 1.88226 1.89088 1.94586 1.88281 1.96821 1.89130 1.88226 1.95912 1.91649 1.87276 1.92663 1.90798 1.87834 1.95912 1.87276 1.91649 1.90797 1.92663 1.87834 1.94166 1.91348 1.92219 1.91347 1.92219 1.84858 1.97023 1.87700 1.95807 1.87921 1.90055 1.87462 1.97023 1.95807 1.87700 1.90055 1.87921 1.87462 2.13019 2.13019 2.02269 1.12871 -1.04703 -3.11057 -2.92872 1.17872 -0.88481 -1.12870 1.04704 3.11057 2.92873 -1.17872 0.88482 -0.96990 -3.11995 1.12658 1.19251 -0.95754 -2.99419 -3.00835 1.12479 -0.91186 0.85974 -1.21058 3.01501 -1.27202 2.94085 0.88325 2.92361 0.85329 -1.20431 0.96990 -1.12659 3.11995 -1.19251 2.99419 0.95754 3.00834 0.91186 -1.12479 -0.85975 -3.01501 1.21057 1.27201 -0.88326 -2.94086 -2.92361 1.20430 -0.85330 0.84911 2.96852 -1.28727 2.99345 -1.17032 0.85707 -1.22680 0.89261 2.92000 -0.84911 -2.96852 1.28728 1.22680 -0.89261 -2.92000 -2.99346 1.17032 -0.85707 2.45080 -0.70658 -1.76336 1.36245 0.26403 -2.89334 -2.45079 0.70658 -0.26403 2.89335 1.76336 -1.36245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000123 0.000029 0.006735 0.000930 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.476040e-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 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 3 4 19 5 8 11 6 9 12 7 13 14 7 15 16 17 18 10 20 21 10 22 23 1.263 1.484 1.484 1.0296 1.55 1.5732 1.1062 1.55 1.5732 1.1062 1.5499 1.1067 1.1065 1.5499 1.1065 1.1067 1.1064 1.1066 1.5279 1.1107 1.1049 1.5279 1.1049 1.1107 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 3 3 4 2 2 2 5 5 8 2 2 2 6 6 9 3 3 3 7 7 13 4 4 4 7 7 15 5 5 5 6 6 17 3 3 3 10 10 20 4 4 4 10 10 22 1 1 8 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 4 19 19 5 8 11 8 11 11 6 9 12 9 12 12 7 13 14 13 14 14 7 15 16 15 16 16 6 17 18 17 18 18 10 20 21 20 21 21 10 22 23 22 23 23 8 9 9 111.7612 112.433 112.433 108.3307 111.4902 107.8589 112.7976 108.352 107.8537 108.3306 111.4902 107.859 112.7976 108.3519 107.8539 112.2419 109.8343 107.2851 110.3763 109.3191 107.6287 112.2421 107.2851 109.8344 109.3189 110.3762 107.6286 111.2531 109.6527 110.1202 109.6523 110.1203 105.9008 112.9154 107.5459 112.1955 107.6527 108.8884 107.3892 112.9153 112.1956 107.5458 108.8884 107.6527 107.3892 122.0443 122.0442 115.904 -DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 19 19 19 3 3 3 19 19 19 2 2 2 8 8 8 11 11 11 2 2 2 5 5 5 11 11 11 2 2 2 9 9 9 12 12 12 2 2 2 6 6 6 12 12 12 3 3 3 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 3 3 20 20 21 21 4 4 22 22 23 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 4 4 4 4 4 4 4 4 4 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 8 8 8 8 8 8 9 9 9 9 9 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 10 10 5 8 11 5 8 11 6 9 12 6 9 12 7 13 14 7 13 14 7 13 14 10 20 21 10 20 21 10 20 21 7 15 16 7 15 16 7 15 16 10 22 23 10 22 23 10 22 23 6 17 18 6 17 18 6 17 18 5 17 18 5 17 18 5 17 18 1 9 1 9 1 9 1 8 1 8 1 64.6909 -59.9987 -178.2297 -167.7685 67.5419 -50.6891 -64.6905 59.9989 178.2302 167.7689 -67.5417 50.6896 -55.5836 -178.7726 64.5212 68.3259 -54.863 -171.5692 -172.3456 64.4655 -52.2407 49.2141 -69.403 172.723 -72.9349 168.448 50.574 167.4483 48.8312 -69.0428 55.5831 -64.5216 178.7723 -68.3263 171.5689 54.8628 172.345 52.2402 -64.4659 -49.2145 -172.7234 69.4025 72.9343 -50.5745 -168.4487 -167.4488 69.0423 -48.8319 48.6625 170.1339 -73.7203 171.5464 -66.9822 49.1637 -70.2537 51.2177 167.3636 -48.6623 -170.1339 73.7204 70.2539 -51.2178 -167.3635 -171.5465 66.9819 -49.1638 140.603 -40.3744 -100.8421 78.1805 15.2848 -165.6926 -140.6029 40.3745 -15.2846 165.6928 100.8424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 126.0917 AuxInfo=1/0/N:7,5,6,8,9,3,4,10,2,1/E:(2,3)(4,5)(6,7)/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s1s8s9;s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.097477 0.000000 3.625296 1.468890 0.000000 3.625217 1.468949 2.411900 0.000000 4.083907 2.471694 1.538830 2.906446 0.000000 4.083964 2.471818 2.906571 1.538906 2.520700 0.000000 3.796236 2.943113 2.561442 2.561381 1.527064 1.527040 0.000000 2.396066 2.463600 1.532559 2.926901 2.568516 3.618917 3.195104 0.000000 2.395951 2.463761 2.927031 1.532580 3.618833 2.568560 3.195029 2.578200 0.000000 1.230634 2.871080 2.532262 2.532162 3.214816 3.214871 3.101574 1.512483 1.512384 0.000000 4.479104 2.084678 1.097121 3.350291 2.135379 3.877254 3.471111 2.135794 3.908183 3.443476 0.000000 4.478969 2.084725 3.350268 1.097100 3.877131 2.135390 3.471031 3.908002 2.135758 3.443320 4.154700 0.000000 4.197823 3.420995 2.178032 3.880092 1.096352 3.461027 2.158485 2.774693 4.326788 3.567716 2.506647 4.903602 0.000000 5.152398 2.756422 2.156173 3.370523 1.098345 2.867141 2.143261 3.490024 4.399373 4.213997 2.384171 4.152728 1.757170 0.000000 5.152365 2.756378 3.370493 2.156121 2.867106 1.098286 2.143261 4.399302 3.489968 4.213936 4.152688 2.384105 3.870922 2.782600 0.000000 4.197920 3.421137 3.880231 2.178139 3.461034 1.096349 2.158469 4.326915 2.774744 3.567800 4.903739 2.506693 4.275300 3.870939 1.757172 0.000000 4.725804 3.870804 3.491383 3.491380 2.159709 2.159719 1.096299 4.219160 4.219116 4.152859 4.262702 4.262703 2.548840 2.389419 2.389530 2.548872 0.000000 3.008172 3.497392 2.946886 2.946791 2.162679 2.162644 1.095320 3.029762 3.029619 2.629672 3.918955 3.918825 2.416436 3.041391 3.041372 2.416399 1.749553 0.000000 4.271128 1.020125 2.045719 2.045683 3.357652 3.357715 3.894922 2.624910 2.625039 3.065730 2.374074 2.373989 4.195440 3.664873 3.664760 4.195514 4.865205 4.316178 0.000000 2.891396 2.793652 2.168697 3.451611 3.497878 4.446539 4.224171 1.096680 2.985106 2.111587 2.391407 4.258999 3.716196 4.284342 5.164670 5.156804 5.263698 4.100908 2.535825 0.000000 2.549151 3.409452 2.171499 3.854244 2.730153 4.248733 3.444849 1.095544 3.469775 2.134933 2.546125 4.893793 2.483944 3.699393 5.038238 4.913757 4.328054 3.107640 3.661605 1.773336 0.000000 2.549263 3.409482 3.854340 2.171411 4.248675 2.730143 3.444824 3.469854 1.095427 2.134975 4.893916 2.545911 4.913701 5.038264 3.699280 2.483988 4.328080 3.107614 3.661558 3.964116 4.204300 0.000000 2.891312 2.793780 3.451735 2.168670 4.446467 3.497907 4.224116 2.985082 1.096710 2.111513 4.259187 2.391298 5.156702 5.164765 4.284244 3.716229 5.263671 4.100807 2.535926 2.989700 3.964075 1.773188 0.000000 1.9025472 1.3383469 1.2379301 -9.89751 -9.89750 -9.89046 -9.89046 -9.88924 -0.96218 -0.85759 -0.72251 -0.71974 -0.69709 -0.62570 -0.57955 -0.55524 -0.50406 -0.48577 -0.43867 -0.41810 -0.41226 -0.40437 -0.40387 -0.38319 -0.37709 -0.36909 -0.34364 -0.33563 -0.32214 -0.31637 -0.30517 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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 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 -18.74724 -13.98264 -9.98177 -9.93005 -9.93004 -9.89751 -9.89750 -9.89046 -9.89046 -9.88924 -0.96218 -0.85759 -0.72251 -0.71974 -0.69709 -0.62570 -0.57955 -0.55524 -0.50406 -0.48577 -0.43867 -0.41810 -0.41226 -0.40437 -0.40387 -0.38319 -0.37709 -0.36909 -0.34364 -0.33563 -0.32214 -0.31637 -0.30517 -0.27949 -0.27425 -0.27095 -0.19103 -0.17861 -0.05503 0.05916 0.09290 0.09738 0.10279 0.11050 0.11795 0.12410 0.14457 0.14680 0.15676 0.16868 0.17463 0.17673 0.18199 0.19414 0.19671 0.20125 0.20258 0.21951 0.22235 0.24729 0.25489 0.26577 0.27694 0.28407 0.30289 0.31023 0.33810 0.34588 0.36265 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-0.37750 -0.08964 -0.03325 0.49340 -0.00966 -0.03133 0.19390 -0.20048 0.64714 -0.77097 -0.00079 0.10497 -0.61140 0.00784 1.87331 -0.41413 -0.47530 -0.39826 -0.37144 0.28439 0.81039 0.40849 1.50254 -1.81640 -0.71379 0.23192 -0.05851 0.92643 -0.36424 1.16016 -0.99113 0.13593 -0.93241 0.88367 0.07777 0.07168 1.12795 -0.23612 -0.03541 0.64495 -0.72064 -0.97487 0.02052 2.39121 -0.27994 0.54526 1.71860 -1.17909 0.91376 0.44693 0.13472 0.82680 0.59824 -0.07117 0.02226 0.04447 0.01748 -0.05878 -0.02598 0.07424 0.02302 0.04414 0.04117 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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 1.13248 0.85917 0.97601 0.84193 1.02600 1.35824 1.00673 0.25874 0.44295 0.28196 1.15937 0.83090 0.83823 0.76993 1.20794 0.90558 0.93773 0.43380 0.02488 0.12113 1.17432 0.81411 0.72884 0.57987 0.86438 0.85816 0.88452 0.05815 0.08063 0.13631 1.17432 0.81411 0.72883 0.57990 0.86436 0.85810 0.88455 0.05818 0.08057 0.13640 1.17425 0.81421 0.72487 0.61221 0.91291 0.89500 0.87287 0.18433 0.14748 0.08430 1.17425 0.81421 0.72488 0.61220 0.91292 0.89501 0.87285 0.18433 0.14751 0.08427 1.17422 0.81426 0.72200 0.61741 0.92980 0.86139 0.89618 0.23077 0.04355 0.15533 1.17422 0.81411 0.72856 0.62059 0.88805 0.89493 0.92695 0.08929 0.17703 0.23410 1.17422 0.81411 0.72857 0.62054 0.88806 0.89500 0.92695 0.08931 0.17706 0.23403 1.17463 0.81383 0.79565 0.33733 0.78691 0.93698 0.73809 0.08631 0.06087 0.11219 0.52447 0.23922 0.52448 0.23921 0.51815 0.27519 0.51637 0.26405 0.51639 0.26401 0.51815 0.27518 0.51882 0.25426 0.52086 0.24463 0.51568 0.24101 0.51243 0.24730 0.51261 0.24233 0.51265 0.24222 0.51242 0.24734 -1.6695 0.0001 -1.6665 2.3589 -71.9231 -56.5122 -59.5456 -0.0007 -9.1232 -0.0004 -9.2628 6.1481 3.1147 -0.0007 -9.1232 -0.0004 -17.5426 0.0040 -8.2507 3.4946 0.0005 -7.8175 4.8782 -0.0003 -1.7240 0.0003 -799.6351 -483.2002 -367.6718 -0.0018 -35.3932 0.0087 0.0038 -0.7244 0.0023 -201.8308 -202.6960 -139.4188 -0.0023 7.7323 -0.0023 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 126.0917 AuxInfo=1/0/N:7,5,6,8,9,3,4,10,2,1/E:(2,3)(4,5)(6,7)/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s1s8s9;s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190955 0.000000 3.680061 1.483954 0.000000 3.680058 1.483953 2.457043 0.000000 4.061327 2.459993 1.550040 2.947722 0.000000 4.061317 2.459993 2.947717 1.550042 2.558532 0.000000 3.677793 2.921605 2.573637 2.573643 1.549920 1.549921 0.000000 2.444921 2.527330 1.573158 2.973044 2.601374 3.659802 3.188504 0.000000 2.444920 2.527329 2.973045 1.573158 3.659812 2.601375 3.188515 2.590172 0.000000 1.263021 2.949898 2.584817 2.584816 3.241594 3.241587 3.064812 1.527937 1.527938 0.000000 4.554240 2.105353 1.106159 3.397269 2.169309 3.930639 3.510136 2.182988 3.955038 3.502593 0.000000 4.554239 2.105353 3.397269 1.106159 3.930641 2.169311 3.510141 3.955041 2.182990 3.502595 4.199294 0.000000 4.170028 3.423930 2.188958 3.935478 1.106711 3.516112 2.195802 2.806415 4.376300 3.598021 2.532605 4.969426 0.000000 5.135808 2.705840 2.155506 3.382099 1.106508 2.880504 2.182052 3.527455 4.427569 4.240598 2.412467 4.174772 1.786307 0.000000 5.135801 2.705842 3.382098 2.155508 2.880503 1.106508 2.182051 4.427564 3.527455 4.240593 4.174776 2.412465 3.901996 2.764452 0.000000 4.170012 3.423930 3.935472 2.188962 3.516112 1.106711 2.195803 4.376287 2.806416 3.598010 4.969423 2.532610 4.353369 3.901996 1.786307 0.000000 4.564624 3.869049 3.519039 3.519041 2.186310 2.186306 1.106438 4.217257 4.217263 4.107940 4.324262 4.324260 2.576943 2.459363 2.459355 2.576935 0.000000 2.808086 3.466337 2.939216 2.939226 2.192431 2.192434 1.106586 2.974047 2.974063 2.527489 3.935817 3.935827 2.471767 3.092240 3.092240 2.471770 1.766247 0.000000 4.582816 1.029648 2.104384 2.104384 3.376110 3.376111 3.925569 2.828819 2.828817 3.323076 2.378186 2.378189 4.242901 3.587781 3.587786 4.242904 4.895413 4.371349 0.000000 3.019650 2.830159 2.182206 3.458874 3.524466 4.463305 4.214289 1.110707 2.970801 2.144186 2.410752 4.256785 3.754629 4.307097 5.162742 5.182401 5.265530 4.049319 2.716422 0.000000 2.571316 3.489655 2.238055 3.937546 2.818829 4.344497 3.502101 1.104900 3.504977 2.156023 2.609998 4.974897 2.572536 3.797339 5.121352 5.021306 4.381862 3.122918 3.856236 1.785499 0.000000 2.571314 3.489654 3.937549 2.238055 4.344511 2.818834 3.502119 3.504976 1.104899 2.156023 4.974896 2.609998 5.021324 5.121362 3.797342 2.572542 4.381875 3.122944 3.856232 3.963362 4.271553 0.000000 3.019652 2.830154 3.458870 2.182206 4.463309 3.524468 4.214297 2.970799 1.110707 2.144188 4.256775 2.410759 5.182406 5.162742 4.307099 3.754636 5.265535 4.049332 2.716414 2.931072 3.963362 1.785500 0.000000 1.8424871 1.3198136 1.2273857 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 3741 NPrTT= 18777 LenC2= 3685 LenP2D= 13632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.80D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.781898213272 -441.867198913980 -0.085300700708 -441.969747496740 -0.102548582760 -441.494487621484 0.475259875256 -441.970785672701 -0.476298051217 -442.024336138853 -0.053550466152 -442.024506962544 -0.000170823692 -442.024562665798 -0.000055703254 -442.024564981604 -0.000002315806 -442.024513686552 0.000051295052 -442.024514343670 -0.000000657117 -442.024514268283 0.000000075386 -442.024514364456 -0.000000096173 -442.024514369685 -0.000000005228 -442.024514369947 -0.000000000262 -442.024514369965 -0.000000000018 -442.024514369969 -0.000000000004 -442.024514370 17 4.404221386636e+02 -2.185500660960e+03 7.251491323216e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.56842095e-01 3.19050886e-05 -6.55643035e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.034331404 -0.000006493 0.032539227 -0.013277076 0.000043320 0.000290904 -0.007278510 -0.011434548 -0.003587132 -0.007300110 0.011430981 -0.003566497 -0.004497115 -0.002182630 -0.000973667 -0.004443772 0.002163530 -0.001010049 0.004451311 -0.000007482 0.003563722 0.000540870 -0.002911707 0.010756134 0.000493750 0.002889332 0.010642673 -0.014500465 -0.000017367 -0.022364270 -0.002588214 -0.004848611 -0.003822969 -0.002594866 0.004852643 -0.003836640 0.002968135 -0.006366717 0.001659261 -0.004657764 -0.000774911 -0.004491012 -0.004695152 0.000777850 -0.004490613 0.002968841 0.006370016 0.001652640 -0.003908009 0.000001149 0.004908949 0.007325432 -0.000000348 0.004079806 0.000395788 -0.000007829 -0.012073695 0.002477346 -0.002598789 -0.007711389 0.005649914 -0.004806868 0.002738048 0.005666809 0.004847895 0.002798317 0.002471452 0.002587583 -0.007701746 0.034331404 0.008211966 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -442.032897977009 -442.032965858705 -0.000067881696 -442.032964152263 0.000001706443 -442.032966964145 -0.000002811882 -442.032967203081 -0.000000238936 -442.032967266897 -0.000000063817 -442.032967268076 -0.000000001179 -442.032967268139 -0.000000000063 -442.032967268136 0.000000000003 -442.032967268 9 4.397791823468e+02 -2.172016072544e+03 7.188835863036e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=33103865. IVT= 67736 IEndB= 67736 NGot= 402653184 MDV= 370573448 LenX= 370573448 LenY= 370557131 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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0.03462 0.03955 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 H 1S 2S 12 H 1S 2S 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 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 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 H 1S|2S|12 H 1S|2S|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 1.13254 0.85912 0.97780 0.85871 1.00355 1.35382 1.00784 0.28629 0.45043 0.28195 1.15937 0.83097 0.83322 0.76874 1.21805 0.89915 0.92561 0.46886 0.03966 0.11951 1.17440 0.81412 0.72887 0.60272 0.84672 0.84518 0.88016 0.07816 0.07376 0.13650 1.17440 0.81412 0.72887 0.60272 0.84672 0.84513 0.88021 0.07816 0.07370 0.13656 1.17430 0.81422 0.72460 0.62253 0.90520 0.88685 0.86610 0.17646 0.14842 0.07740 1.17430 0.81422 0.72460 0.62253 0.90520 0.88686 0.86609 0.17646 0.14845 0.07737 1.17428 0.81428 0.72067 0.63818 0.92547 0.84843 0.88817 0.21743 0.04930 0.15972 1.17429 0.81413 0.72639 0.64524 0.87071 0.88734 0.91889 0.09650 0.17518 0.20402 1.17429 0.81413 0.72639 0.64524 0.87071 0.88735 0.91888 0.09650 0.17522 0.20397 1.17470 0.81384 0.79562 0.35746 0.75181 0.92586 0.75071 0.10402 0.05125 0.09726 0.51987 0.25270 0.51987 0.25270 0.51391 0.28765 0.51273 0.27319 0.51273 0.27319 0.51391 0.28765 0.51452 0.26743 0.51531 0.24714 0.50732 0.24184 0.50687 0.27213 0.50856 0.24942 0.50856 0.24941 0.50687 0.27214 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 O N C C C C C C C C H H H H H H H H H H H H H -0.212057 -0.263132 -0.180599 -0.180601 -0.396078 -0.396079 -0.435929 -0.512691 -0.512690 0.177461 0.227424 0.227425 0.198445 0.214079 0.214079 0.198445 0.218052 0.237547 0.250843 0.220998 0.242030 0.242030 0.220997 0.00000 -7.19379904e-01 -1.55296627e-04 -9.33553363e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8285 -0.0004 -2.3729 2.9956 -71.6122 -56.5246 -59.4986 -0.0013 -8.6298 -0.0004 -9.0671 6.0206 3.0465 -0.0013 -8.6298 -0.0004 -13.7113 -0.0018 -17.1571 3.6795 -0.0016 -11.5621 0.2617 -0.0017 -3.5077 -0.0005 -796.8449 -492.1175 -374.1889 -0.0059 -47.3143 0.0041 0.0105 -8.9908 0.0106 -204.1395 -209.2129 -144.0122 0.0002 5.0445 -0.0025 0 -442.0329673 5.361E-9 5.244E-5 -6.7411561,4.4761466,2.2650095,-0.0009537,-6.4160481,-0.0002741 C01 [X(C8H13N1O1)] -0.7193799 -0.0001553 -0.9335534 @ -0.000074390 -0.000000182 0.000007199 -0.000163083 0.000000145 0.000048783 -0.000107150 -0.000088759 0.000024760 -0.000107456 0.000088848 0.000024811 0.000003393 0.000080670 -0.000054402 0.000003442 -0.000080850 -0.000053920 0.000113734 0.000000072 0.000093904 0.000049084 -0.000104809 0.000026682 0.000049230 0.000103992 0.000026777 0.000110587 0.000000681 0.000042890 0.000014953 -0.000012946 -0.000004943 0.000015096 0.000013062 -0.000004784 0.000030888 -0.000058180 -0.000021707 -0.000011913 -0.000005080 0.000032420 -0.000011952 0.000005075 0.000032461 0.000030901 0.000058114 -0.000021680 -0.000027764 -0.000000137 -0.000029231 -0.000005857 -0.000000052 -0.000010552 0.000074912 0.000000008 -0.000099932 0.000001525 0.000006671 -0.000030941 0.000005148 -0.000004211 0.000000976 0.000005176 0.000004461 0.000001298 0.000001497 -0.000006593 -0.000030868 126.0917 AuxInfo=1/0/N:7,5,6,8,9,3,4,10,2,1/E:(2,3)(4,5)(6,7)/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s1s8s9;s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000145745 EM64L-G09RevD.01 21-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H13NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 126.0917 0 1 AuxInfo=1/0/N:7,5,6,8,9,3,4,10,2,1/E:(2,3)(4,5)(6,7)/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s1s8s9;s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16356.inp" -scrdir="/scratch/" chk=000145745-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000145745 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 12 12 12 12 12 12 12 12 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 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 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 (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| 0.000156 0.000053 0.011731 0.002508 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.120640e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 571.3203186701 126 292 126 38 38 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 23 23 23 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 0 126.0917 AuxInfo=1/0/N:7,5,6,8,9,3,4,10,2,1/E:(2,3)(4,5)(6,7)/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s1s8s9;s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.190955 0.000000 3.680061 1.483953 0.000000 3.680059 1.483954 2.457043 0.000000 4.061327 2.459993 1.550040 2.947722 0.000000 4.061317 2.459993 2.947717 1.550042 2.558532 0.000000 3.677793 2.921605 2.573636 2.573643 1.549919 1.549921 0.000000 2.444921 2.527330 1.573159 2.973044 2.601374 3.659802 3.188504 0.000000 2.444921 2.527328 2.973045 1.573158 3.659812 2.601376 3.188515 2.590172 0.000000 1.263021 2.949897 2.584817 2.584816 3.241594 3.241587 3.064811 1.527937 1.527938 0.000000 4.554240 2.105354 1.106159 3.397269 2.169309 3.930640 3.510136 2.182988 3.955038 3.502593 0.000000 4.554240 2.105353 3.397269 1.106159 3.930641 2.169311 3.510141 3.955041 2.182991 3.502595 4.199295 0.000000 4.170028 3.423930 2.188959 3.935478 1.106712 3.516113 2.195802 2.806415 4.376300 3.598020 2.532605 4.969426 0.000000 5.135809 2.705840 2.155506 3.382099 1.106508 2.880504 2.182052 3.527455 4.427570 4.240598 2.412467 4.174773 1.786308 0.000000 5.135801 2.705843 3.382097 2.155507 2.880503 1.106508 2.182052 4.427564 3.527455 4.240593 4.174777 2.412465 3.901997 2.764453 0.000000 4.170012 3.423930 3.935472 2.188961 3.516112 1.106711 2.195804 4.376287 2.806416 3.598010 4.969424 2.532610 4.353370 3.901997 1.786307 0.000000 4.564624 3.869050 3.519038 3.519041 2.186310 2.186306 1.106438 4.217257 4.217264 4.107940 4.324262 4.324260 2.576943 2.459363 2.459356 2.576936 0.000000 2.808085 3.466337 2.939217 2.939226 2.192432 2.192434 1.106587 2.974047 2.974063 2.527489 3.935818 3.935827 2.471768 3.092241 3.092241 2.471771 1.766247 0.000000 4.582816 1.029648 2.104384 2.104385 3.376109 3.376111 3.925569 2.828819 2.828816 3.323075 2.378186 2.378189 4.242901 3.587782 3.587786 4.242904 4.895413 4.371349 0.000000 3.019650 2.830159 2.182207 3.458875 3.524466 4.463306 4.214290 1.110707 2.970801 2.144187 2.410753 4.256786 3.754629 4.307098 5.162743 5.182401 5.265531 4.049320 2.716422 0.000000 2.571315 3.489655 2.238056 3.937546 2.818829 4.344497 3.502101 1.104899 3.504976 2.156022 2.609998 4.974897 2.572536 3.797340 5.121352 5.021306 4.381862 3.122918 3.856236 1.785499 0.000000 2.571314 3.489654 3.937548 2.238055 4.344511 2.818835 3.502119 3.504976 1.104899 2.156023 4.974896 2.609998 5.021324 5.121363 3.797342 2.572542 4.381875 3.122944 3.856232 3.963362 4.271552 0.000000 3.019652 2.830154 3.458870 2.182206 4.463309 3.524468 4.214297 2.970799 1.110706 2.144188 4.256776 2.410759 5.182406 5.162742 4.307099 3.754635 5.265535 4.049331 2.716414 2.931073 3.963362 1.785499 0.000000 C8H13NO 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 0 126.0917 AuxInfo=1/0/N:7,5,6,8,9,3,4,10,2,1/E:(2,3)(4,5)(6,7)/CRV:8.3,10.1/rA:23O1NCCCCCCCC3HHHHHHHHHHHHH/rB:;s2;s2;s3;s4;s5s6;s3;s4;s1s8s9;s3;s4;s5;s5;s6;s6;s7;s7;s2;s8;s8;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.8424869 1.3198136 1.2273857 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= 3741 NPrTT= 18777 LenC2= 3685 LenP2D= 13632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 126 RedAO= T EigKep= 1.80D-03 NBF= 126 NBsUse= 126 1.00D-06 EigRej= -1.00D+00 NBFU= 126 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= 126 126 126 126 126 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -441.801348812058 -441.880356117578 -0.079007305520 -441.960923357202 -0.080567239624 -441.356972200099 0.603951157103 -441.964438452278 -0.607466252179 -442.032852414618 -0.068413962340 -442.032909681559 -0.000057266940 -442.033011577675 -0.000101896116 -442.033018128259 -0.000006550584 -442.032971162539 0.000046965720 -442.032971543327 -0.000000380788 -442.032971363258 0.000000180068 -442.032971741763 -0.000000378504 -442.032971752693 -0.000000010930 -442.032971753010 -0.000000000317 -442.032971753057 -0.000000000047 -442.032971753059 -0.000000000002 -442.032971753 17 4.397791511036e+02 -2.172015989015e+03 7.188835474880e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=33104077. IVT= 67948 IEndB= 67948 NGot= 402653184 MDV= 370573236 LenX= 370573236 LenY= 370556919 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= 8001 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=33105199. 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= 8001 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 4.64D-15 1.39D-09 XBig12= 1.20D+02 5.97D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 4.64D-15 1.39D-09 XBig12= 2.58D+01 1.39D+00. 69 vectors produced by pass 2 Test12= 4.64D-15 1.39D-09 XBig12= 4.85D-02 2.84D-02. 69 vectors produced by pass 3 Test12= 4.64D-15 1.39D-09 XBig12= 1.54D-05 5.37D-04. 35 vectors produced by pass 4 Test12= 4.64D-15 1.39D-09 XBig12= 5.87D-10 2.95D-06. 3 vectors produced by pass 5 Test12= 4.64D-15 1.39D-09 XBig12= 4.36D-14 2.57D-08. 1 vectors produced by pass 6 Test12= 4.64D-15 1.39D-09 XBig12= 7.66D-17 1.39D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 315 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 88.32 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 91.500 0.000 88.702 3.588 0.000 84.751 158.538 0.000 140.001 25.571 0.000 152.533 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.100S 2017-07-21T13:30:12.000+02:00 -18.74672 -13.98736 -9.98428 -9.93799 -9.93798 -9.90284 -9.90283 -9.89320 -9.89320 -9.89257 -0.94157 -0.84499 -0.71325 -0.71090 -0.69100 -0.61975 -0.57461 -0.55037 -0.49931 -0.48472 -0.43508 -0.41616 -0.40467 -0.39914 -0.39764 -0.37186 -0.37183 -0.36448 -0.34098 -0.33545 -0.32027 -0.31183 -0.29919 -0.27869 -0.27243 -0.26964 -0.19093 -0.17981 -0.05930 0.05816 0.08952 0.09284 0.10024 0.10951 0.11670 0.12564 0.13382 0.13695 0.15328 0.16450 0.16679 0.17414 0.18376 0.18684 0.18926 0.19538 0.19683 0.21369 0.21444 0.23813 0.24822 0.26138 0.27072 0.28615 0.29716 0.30880 0.33217 0.33925 0.35049 0.37266 0.37377 0.39477 0.40072 0.42151 0.42304 0.43847 0.45180 0.46496 0.46759 0.48397 0.49002 0.52215 0.52838 0.54956 0.58011 0.60447 0.63481 0.64791 0.69971 0.75928 0.79790 0.83814 0.84176 0.86269 0.89003 0.92962 0.94488 0.98479 1.02238 1.02680 1.03066 1.03233 1.09666 1.10602 1.13487 1.14730 1.16643 1.19229 1.20284 1.21593 1.26561 1.34417 1.44342 1.48006 1.51532 1.73881 22.41348 22.51454 22.56912 22.60657 22.64443 22.66309 22.66894 22.68142 31.51363 41.57162 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 O N C C C C C C C C H H H H H H H H H H H H H -0.212064 -0.263131 -0.180595 -0.180595 -0.396142 -0.396143 -0.435847 -0.512672 -0.512672 0.177443 0.227427 0.227427 0.198453 0.214092 0.214091 0.198453 0.218043 0.237529 0.250843 0.221004 0.242025 0.242025 0.221004 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O N C C C C C C C C -0.212064 -0.012287 0.046832 0.046832 0.016403 0.016402 0.019725 -0.049643 -0.049643 0.177443 0.00000 7.35521285e-01 5.00855050e-06 9.20874954e-01 9.14998934e+01 6.37053800e-06 8.87017620e+01 3.58754198e+00 1.07544751e-05 8.47512166e+01 -0.0005 -0.0004 0.0005 10.7006 16.2819 28.5505 99.6662 132.2158 244.4969 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 99.6654 132.1765 244.4826 329.1082 351.7017 378.2833 381.5426 438.0880 460.0361 489.1611 564.5842 641.6510 661.6908 722.8097 765.6193 767.0110 818.5012 830.4568 882.2888 882.3494 938.3766 940.4661 951.7176 1024.5351 1061.3713 1074.7240 1082.6132 1105.5493 1124.8657 1157.3117 1196.7143 1207.0429 1211.8625 1239.0397 1246.6511 1276.4533 1289.4795 1325.5966 1334.4663 1335.9731 1349.8908 1354.2980 1375.5822 1424.4168 1435.2482 1444.6972 1455.2741 1460.0624 1487.0600 1616.0677 2964.2618 2969.0650 2985.9841 2989.6292 2996.2520 3016.8502 3020.5395 3036.0489 3048.7386 3056.6505 3058.0923 3063.3901 3427.1813 5.5289 2.6570 2.2567 1.8608 2.9365 2.0055 3.8584 2.7546 3.9188 2.1629 2.0245 5.5054 1.9819 3.4224 2.9178 2.2326 1.6753 2.9912 1.9567 1.6582 2.0439 2.2998 1.9738 3.6702 2.1645 1.6054 1.6263 2.0314 1.0968 1.4049 1.1761 1.4776 2.5314 1.4400 1.5237 1.3207 1.3274 1.5710 1.5438 1.3499 1.4650 1.4090 1.4857 1.1120 1.0876 1.1963 1.1811 1.0847 1.0847 9.2682 1.0644 1.0648 1.0600 1.0611 1.0646 1.0843 1.0872 1.0995 1.1024 1.0984 1.0966 1.1011 1.0747 0.0324 0.0273 0.0795 0.1188 0.2140 0.1691 0.3309 0.3115 0.4886 0.3049 0.3802 1.3355 0.5112 1.0535 1.0077 0.7739 0.6613 1.2154 0.8974 0.7606 1.0604 1.1985 1.0533 2.2698 1.4366 1.0925 1.1230 1.4628 0.8177 1.1087 0.9924 1.2684 2.1904 1.3025 1.3953 1.2679 1.3004 1.6264 1.6198 1.4196 1.5728 1.5226 1.6563 1.3294 1.3200 1.4712 1.4737 1.3625 1.4132 14.2616 5.5104 5.5305 5.5684 5.5880 5.6314 5.8145 5.8445 5.9714 6.0371 6.0464 6.0420 6.0880 7.4374 5.1535 0.6801 1.4928 0.1907 3.9575 1.7500 0.2059 21.7721 9.3310 5.4357 17.0572 2.0743 165.1884 6.2882 6.0698 3.3081 0.0206 9.4037 21.6152 2.0154 2.2352 1.6778 7.6157 6.4939 1.5823 2.3888 28.5755 5.0421 6.4792 2.7488 9.7294 0.8528 73.1809 16.2359 1.9163 17.6122 4.7237 2.0238 19.6897 0.6776 6.1975 3.1964 0.9514 21.3392 20.7617 11.0108 3.7082 5.2240 15.9823 168.2710 1.3297 23.1295 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