Gaussian 09 GINC-KIMIK2035 CBGUSER 000008341 EM64L-G09RevD.01 17-Apr-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 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s7;s3s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24471.inp" -scrdir="/scratch/" chk=000008341.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000008341 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 16 16 17 8 9 14 25 26 5 8 10 9 11 7 8 12 9 13 14 18 15 19 16 20 17 21 15 22 17 23 24 1.2248 1.2248 1.4108 1.0113 1.0113 1.3964 1.4772 1.4 1.4772 1.4001 1.3964 1.4772 1.4001 1.4772 1.4 1.3952 1.0876 1.3951 1.0866 1.3952 1.0867 1.3952 1.0868 1.3935 1.0871 1.3935 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 25 5 5 8 4 4 9 7 7 8 6 6 9 1 1 4 2 2 5 4 4 14 5 5 15 6 6 16 7 7 17 3 3 10 11 11 14 12 12 17 13 13 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 26 26 8 10 10 9 11 11 8 12 12 9 13 13 4 6 6 5 7 7 14 18 18 15 19 19 16 20 20 17 21 21 10 15 15 14 22 22 17 23 23 16 24 24 120.0293 120.0427 119.9274 120.4794 119.9161 119.6045 120.4849 119.9156 119.5996 120.4849 119.9122 119.6029 120.4794 119.9161 119.6045 120.5134 120.4508 119.0357 120.4698 120.4944 119.0357 119.9836 120.6344 119.3821 119.9824 121.3241 118.6935 119.9875 121.3421 118.6704 119.9869 121.3324 118.6806 119.9742 119.9272 120.0985 120.1038 119.2364 120.6598 120.098 119.9464 119.9556 120.0993 119.9426 119.9582 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 26 26 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 3 3 10 10 12 12 23 23 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 14 14 14 14 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 17 10 15 10 15 9 11 9 11 1 6 1 6 14 18 14 18 2 7 2 7 15 19 15 19 9 13 9 13 1 4 1 4 16 20 16 20 2 5 2 5 17 21 17 21 3 15 3 15 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 24 179.8946 -0.162 0.1668 -179.8898 -0.0318 179.9959 179.9581 -0.0142 -179.9572 0.0269 0.0528 -179.963 0.0046 -179.999 179.9946 -0.009 179.9396 0.0225 -0.088 179.9949 0.0143 -179.9983 -179.9582 0.0292 0.0038 179.9853 -179.9814 0.0 179.9715 -0.0127 -0.0431 179.9727 0.0096 179.9971 -179.9758 0.0117 -179.9253 -0.0082 0.0932 -179.9897 -0.0096 -179.9978 179.972 -0.0162 179.9482 0.0049 -0.0482 -179.9915 -0.0048 -179.991 -179.9926 0.0213 -0.0096 179.9959 -179.9974 0.008 0.0096 -179.9932 179.9982 -0.0046 -179.9481 0.0378 -0.0048 179.9812 0.0 -179.9972 179.9945 -0.0027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 151 156 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6591 LenP2D= 22559. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.43D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 151 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01068 0.01071 0.01548 0.01549 0.01565 0.01634 0.01767 0.01798 0.01886 0.01917 0.01973 0.02115 0.02118 0.02120 0.02120 0.02120 0.02122 0.02157 0.02158 0.02160 0.02165 0.02166 0.04571 0.13063 0.15456 0.16000 0.16000 0.16000 0.16000 0.16001 0.16006 0.16062 0.19976 0.22000 0.22474 0.22870 0.23361 0.24255 0.24506 0.24978 0.25000 0.25000 0.25032 0.25066 0.31213 0.33303 0.33646 0.34792 0.35048 0.35131 0.35171 0.35191 0.35203 0.35253 0.35317 0.40133 0.41335 0.41892 0.42030 0.42161 0.44856 0.45138 0.45650 0.45754 0.45811 0.45970 0.46051 0.46094 0.46532 0.50278 0.78241 0.92549 RFO step: Lambda=-7.84520922D-08. 1 2 0.00013281 0.00000003 0.00000016 0.00000016 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 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 2.40553 2.41291 2.62106 1.92083 1.92103 2.70102 2.83208 2.65922 2.79626 2.68479 2.69507 2.82488 2.67852 2.83629 2.67549 2.68954 2.07128 2.64430 2.06883 2.66250 2.06861 2.66407 2.06853 2.70597 2.07217 2.67992 2.06974 2.06998 2.11190 2.10890 2.06238 2.11124 2.10401 2.06794 2.12564 2.06771 2.08984 2.11421 2.09010 2.07888 2.11803 2.08690 2.07826 2.11626 2.11763 2.04930 2.12867 2.10656 2.04796 2.10628 2.06033 2.11658 2.11667 2.05546 2.11105 2.09951 2.06143 2.12225 2.10043 2.05867 2.12409 2.10561 2.10592 2.07165 2.10005 2.09779 2.08535 2.09354 2.09526 2.09439 2.09589 2.09414 2.09315 3.14153 -0.00004 0.00001 -3.14156 -0.00007 3.14155 3.14156 0.00000 3.14144 0.00009 -0.00018 -3.14154 0.00001 -3.14159 -3.14155 0.00004 3.14148 0.00005 -0.00014 -3.14158 0.00000 3.14158 -3.14156 0.00002 0.00008 -3.14154 -3.14155 0.00001 -3.14145 -0.00010 0.00018 3.14153 -0.00001 -3.14159 3.14155 -0.00003 -3.14149 -0.00005 0.00014 3.14157 -0.00001 -3.14159 3.14155 -0.00003 -3.14158 -0.00002 0.00002 3.14158 -0.00001 3.14158 -3.14159 0.00000 0.00001 -3.14158 3.14158 -0.00001 0.00000 -3.14159 3.14158 -0.00001 3.14158 -0.00001 0.00002 -3.14157 0.00000 3.14159 3.14159 -0.00001 0.00000 0.00008 0.00008 -0.00001 0.00000 0.00001 0.00002 0.00003 0.00006 -0.00001 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00006 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00005 0.00001 0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00003 0.00003 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00003 -0.00002 -0.00002 0.00003 -0.00002 0.00000 -0.00004 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 -0.00008 0.00011 -0.00001 -0.00001 -0.00003 0.00002 0.00004 0.00013 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00008 -0.00003 0.00007 -0.00003 0.00001 -0.00002 0.00001 -0.00003 -0.00008 0.00000 0.00001 0.00001 0.00000 -0.00007 -0.00007 0.00014 -0.00001 -0.00003 0.00003 -0.00007 0.00009 -0.00002 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00003 -0.00002 0.00005 -0.00007 0.00001 0.00006 -0.00007 0.00015 -0.00007 -0.00008 0.00020 -0.00012 -0.00002 0.00019 -0.00016 -0.00003 0.00018 -0.00015 -0.00002 -0.00011 0.00013 -0.00003 -0.00004 0.00007 0.00001 0.00001 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00002 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00007 0.00015 0.00011 -0.00002 0.00000 0.00003 0.00002 0.00003 0.00005 -0.00003 0.00004 0.00001 0.00001 -0.00007 0.00001 -0.00002 -0.00001 0.00006 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00007 -0.00001 0.00010 0.00001 0.00001 -0.00009 0.00001 0.00008 -0.00001 0.00004 -0.00003 -0.00003 0.00006 -0.00003 0.00001 0.00000 -0.00001 -0.00003 0.00005 -0.00003 -0.00006 0.00006 0.00001 -0.00002 -0.00003 0.00005 -0.00008 0.00005 0.00003 -0.00009 0.00004 0.00005 -0.00004 0.00005 -0.00002 -0.00005 0.00006 -0.00001 0.00003 -0.00007 0.00005 0.00003 -0.00001 -0.00002 0.00002 0.00005 -0.00008 0.00001 0.00005 -0.00006 0.00008 0.00001 0.00001 -0.00006 0.00029 0.00018 0.00016 0.00004 0.00053 -0.00032 0.00066 -0.00019 -0.00004 0.00000 -0.00018 -0.00014 0.00050 -0.00025 0.00062 -0.00013 -0.00003 0.00002 -0.00015 -0.00009 -0.00030 -0.00018 -0.00017 -0.00005 -0.00052 0.00033 -0.00065 0.00020 0.00005 -0.00002 0.00017 0.00010 -0.00048 0.00025 -0.00061 0.00013 0.00003 -0.00001 0.00015 0.00011 -0.00002 0.00004 -0.00007 -0.00001 0.00003 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00004 -0.00001 -0.00002 0.00004 0.00003 0.00003 0.00002 -0.00003 -0.00004 0.00000 0.00001 0.00001 0.00002 -0.00003 0.00007 0.00021 -0.00003 -0.00001 0.00000 0.00004 0.00007 0.00018 -0.00004 0.00002 0.00002 0.00001 -0.00006 0.00002 -0.00010 -0.00004 0.00013 -0.00004 0.00002 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00011 0.00002 0.00002 -0.00016 -0.00005 0.00022 -0.00001 0.00001 0.00000 -0.00010 0.00015 -0.00005 0.00000 0.00002 -0.00002 -0.00006 0.00007 -0.00001 -0.00009 0.00003 0.00006 -0.00009 -0.00002 0.00011 -0.00015 0.00020 -0.00005 -0.00018 0.00024 -0.00007 -0.00006 0.00024 -0.00018 -0.00008 0.00024 -0.00016 0.00001 -0.00018 0.00017 -0.00001 -0.00005 0.00006 0.00003 0.00007 -0.00010 0.00002 0.00007 -0.00009 0.00006 0.00002 0.00001 -0.00004 0.00027 0.00017 0.00015 0.00004 0.00052 -0.00030 0.00064 -0.00018 -0.00004 0.00000 -0.00016 -0.00012 0.00047 -0.00023 0.00058 -0.00012 -0.00003 0.00002 -0.00014 -0.00008 -0.00029 -0.00017 -0.00017 -0.00005 -0.00051 0.00031 -0.00063 0.00019 0.00004 -0.00002 0.00016 0.00010 -0.00045 0.00024 -0.00057 0.00012 0.00003 -0.00001 0.00015 0.00010 -0.00001 0.00003 -0.00006 -0.00001 0.00002 0.00004 -0.00003 -0.00002 -0.00002 -0.00003 0.00005 0.00004 -0.00001 -0.00002 0.00004 0.00003 0.00003 0.00001 -0.00002 -0.00003 0.00000 0.00001 0.00001 0.00002 2.40550 2.41298 2.62127 1.92081 1.92102 2.70102 2.83212 2.65929 2.79645 2.68475 2.69510 2.82490 2.67854 2.83622 2.67551 2.68944 2.07125 2.64443 2.06879 2.66252 2.06858 2.66408 2.06850 2.70597 2.07216 2.68003 2.06976 2.07000 2.11174 2.10885 2.06260 2.11123 2.10402 2.06794 2.12554 2.06786 2.08979 2.11421 2.09012 2.07886 2.11797 2.08697 2.07825 2.11617 2.11766 2.04936 2.12857 2.10654 2.04807 2.10612 2.06052 2.11654 2.11650 2.05571 2.11098 2.09945 2.06167 2.12207 2.10035 2.05891 2.12392 2.10562 2.10574 2.07182 2.10005 2.09774 2.08540 2.09358 2.09533 2.09428 2.09591 2.09422 2.09306 3.14159 -0.00002 0.00001 3.14159 0.00020 -3.14146 -3.14148 0.00004 -3.14122 -0.00021 0.00045 3.14147 -0.00003 -3.14159 3.14147 -0.00009 -3.14123 -0.00018 0.00044 3.14149 -0.00003 -3.14158 3.14149 -0.00006 -0.00021 3.14147 3.14147 -0.00004 3.14123 0.00022 -0.00045 -3.14146 0.00003 3.14158 -3.14148 0.00007 3.14124 0.00019 -0.00043 -3.14149 0.00003 3.14158 -3.14148 0.00007 3.14159 0.00001 -0.00004 3.14157 0.00001 -3.14157 3.14156 -0.00002 -0.00001 3.14157 -3.14156 0.00002 -0.00001 3.14158 -3.14156 0.00002 -3.14158 0.00000 0.00000 3.14158 0.00000 -3.14158 -3.14158 0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000017 0.000542 0.000133 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.846615e-08 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 2 3 3 3 4 4 4 5 5 6 6 6 7 7 10 10 11 11 12 12 13 13 14 15 16 16 17 8 9 14 25 26 5 8 10 9 11 7 8 12 9 13 14 18 15 19 16 20 17 21 15 22 17 23 24 1.273 1.2769 1.387 1.0165 1.0166 1.4293 1.4987 1.4072 1.4797 1.4207 1.4262 1.4949 1.4174 1.5009 1.4158 1.4232 1.0961 1.3993 1.0948 1.4089 1.0947 1.4098 1.0946 1.4319 1.0965 1.4182 1.0953 1.0954 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 14 14 25 5 5 8 4 4 9 7 7 8 6 6 9 1 1 4 2 2 5 4 4 14 5 5 15 6 6 16 7 7 17 3 3 10 11 11 14 12 12 17 13 13 16 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 25 26 26 8 10 10 9 11 11 8 12 12 9 13 13 4 6 6 5 7 7 14 18 18 15 19 19 16 20 20 17 21 21 10 15 15 14 22 22 17 23 23 16 24 24 121.003 120.8313 118.1656 120.965 120.551 118.484 121.7902 118.4709 119.7389 121.1353 119.7538 119.111 121.3542 119.5704 119.0754 121.2527 121.3311 117.4161 121.9637 120.6971 117.3392 120.6808 118.048 121.2713 121.2765 117.7693 120.9542 120.2933 118.111 121.5957 120.3458 117.9531 121.7011 120.6428 120.6605 118.6967 120.3241 120.1943 119.4816 119.9512 120.0494 119.9994 120.0856 119.9855 119.9289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 26 26 8 8 10 10 5 5 10 10 5 5 8 8 4 4 11 11 4 4 9 9 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 9 9 4 4 18 18 5 5 19 19 6 6 20 20 7 7 21 21 3 3 10 10 12 12 23 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 14 14 14 14 5 5 5 5 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 15 15 15 15 17 17 17 10 15 10 15 9 11 9 11 1 6 1 6 14 18 14 18 2 7 2 7 15 19 15 19 9 13 9 13 1 4 1 4 16 20 16 20 2 5 2 5 17 21 17 21 3 15 3 15 14 22 14 22 17 23 17 23 16 24 16 24 11 22 11 22 13 24 13 179.9963 -0.0021 0.0004 180.002 -0.004 -180.0023 -180.002 -0.0002 -180.0085 0.0052 -0.0105 180.0032 0.0007 -179.9998 180.0026 0.0022 -180.0064 0.0027 -0.0082 180.001 0.0002 -180.0006 180.0019 0.0011 0.0046 180.0028 180.0026 0.0008 180.0082 -0.0055 0.0102 -180.0036 -0.0007 180.0004 -180.0027 -0.0015 180.006 -0.0031 0.0079 -180.0012 -0.0004 180.0001 -180.0023 -0.0017 180.0006 -0.001 0.0011 179.9995 -0.0005 -180.0007 180.0002 0.0001 0.0004 180.0005 -180.0009 -0.0007 0.0001 180.0002 -180.0006 -0.0004 -180.0007 -0.0005 0.0009 180.0011 0.0 -180.0002 -180.0002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s7;s3s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344700 0.000000 5.078860 6.383962 0.000000 2.349395 3.602848 3.710343 0.000000 3.603189 2.348838 4.204530 1.396410 0.000000 2.348674 3.602983 6.229042 2.546042 2.903781 0.000000 3.602766 2.349119 6.535498 2.903900 2.546042 1.396410 0.000000 1.224846 4.119854 4.916545 1.477185 2.494917 1.477189 2.494989 0.000000 4.119920 1.224780 5.681671 2.494989 1.477189 2.494917 1.477185 2.895074 0.000000 2.795406 4.768236 2.429804 1.400007 2.420744 3.823819 4.303710 2.487044 3.777692 0.000000 4.768866 2.794514 3.704952 2.420839 1.400124 4.303707 3.823888 3.777750 2.487086 2.792912 0.000000 2.794220 4.768508 7.402873 3.823862 4.303651 1.400067 2.420749 2.487079 3.777670 4.973072 5.703673 0.000000 4.768080 2.795014 7.913579 4.303710 3.823819 2.420744 1.400007 3.777692 2.487044 5.703616 4.973080 2.792812 0.000000 4.189397 4.999049 1.410827 2.420537 2.793704 4.966579 5.158782 3.769121 4.270851 1.395219 2.416236 6.219610 6.524929 0.000000 4.999863 4.188360 2.427746 2.793710 2.420494 5.158697 4.966535 4.270854 3.769019 2.416303 1.395067 6.524914 6.219491 1.393504 0.000000 4.188163 4.999512 8.638623 4.966627 5.158756 2.420585 2.793735 3.769130 4.270879 6.219594 6.525006 1.395158 2.416255 7.387163 7.517379 0.000000 4.998854 4.188953 8.861637 5.158801 4.966571 2.793746 2.420529 4.270894 3.769093 6.524953 6.219610 2.416236 1.395162 7.517418 7.387063 1.393495 0.000000 2.507970 5.730272 2.647933 2.166673 3.410506 4.174414 4.935905 2.706462 4.659087 1.087552 3.880401 5.103939 6.318556 2.149034 3.397206 6.446455 6.962701 0.000000 5.735451 2.520093 4.566649 3.414213 2.173233 4.945100 4.185744 4.665150 2.718103 3.879286 1.086610 6.328165 5.116419 3.391463 2.140694 6.973796 6.458654 4.966677 0.000000 2.520092 5.735358 7.508370 4.186090 4.945384 2.173433 3.414326 2.718459 4.665336 5.116801 6.328527 1.086686 3.879255 6.459064 6.974103 2.140587 3.391384 5.013822 7.065808 0.000000 5.735042 2.520826 8.383406 4.945385 4.185951 3.414361 2.173375 4.665362 2.718309 6.328393 5.116641 3.879375 1.086803 6.973981 6.458775 3.391578 2.140797 7.057281 5.026653 4.965631 0.000000 6.068398 4.841582 2.667278 3.880776 3.400892 6.215258 5.927514 5.357943 4.632784 3.405701 2.146981 7.591812 7.116624 2.160723 1.087125 8.547148 8.340639 4.299019 2.447747 8.059435 7.247455 0.000000 4.850625 6.064856 9.552410 5.932470 6.217256 3.404962 3.879972 4.639413 5.357111 7.122984 7.593348 2.153925 3.400114 8.345945 8.550267 1.086237 2.152527 7.242681 8.058886 2.458787 4.284066 9.592257 0.000000 6.064156 4.851428 9.909024 6.217262 5.932366 3.879955 3.404851 5.357099 4.639317 7.593255 7.122935 3.400090 2.153864 8.550252 8.345779 2.152531 1.086209 8.047806 7.255248 4.283860 2.458939 9.263269 2.478302 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22.80906 22.82001 31.47810 41.54046 41.58172 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75535 -18.74630 -14.02402 -9.98879 -9.98099 -9.96748 -9.92403 -9.92331 -9.92247 -9.91804 -9.91754 -9.91594 -9.91527 -9.91496 -9.91379 -9.91319 -9.91204 -0.97804 -0.96986 -0.85853 -0.80905 -0.79256 -0.73150 -0.70048 -0.69899 -0.68849 -0.61609 -0.60267 -0.57878 -0.55875 -0.52459 -0.50657 -0.50157 -0.48402 -0.45293 -0.43501 -0.43161 -0.42236 -0.40419 -0.39536 -0.39235 -0.38972 -0.37177 -0.37066 -0.36295 -0.35924 -0.35265 -0.32969 -0.32791 -0.32321 -0.30868 -0.28249 -0.24743 -0.24424 -0.23931 -0.21287 -0.20112 -0.19668 -0.12250 -0.08335 -0.04598 -0.03728 0.01997 0.02469 0.04661 0.09319 0.09960 0.10048 0.10444 0.12363 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5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13245 0.85922 0.97207 0.84931 1.35524 1.08767 0.95685 0.42468 0.19588 0.34061 1.13244 0.85923 0.97109 0.84701 1.35228 1.08582 0.96461 0.42447 0.19744 0.34444 1.15904 0.83140 0.81192 0.76144 0.95181 0.97928 1.21869 0.19942 0.22067 0.56716 1.17430 0.81364 0.75412 0.45687 0.92516 0.93531 0.77615 -0.06748 -0.27767 0.22195 1.17424 0.81371 0.74921 0.45314 0.91940 0.92630 0.80938 -0.03369 -0.30437 0.23205 1.17429 0.81366 0.75459 0.45338 0.92369 0.93536 0.78199 -0.03970 -0.27896 0.22334 1.17430 0.81365 0.75574 0.45579 0.93069 0.93208 0.77490 -0.04162 -0.28354 0.21927 1.17447 0.81355 0.78934 0.34118 0.95528 0.88048 0.69639 0.29512 0.10106 0.17763 1.17446 0.81357 0.78765 0.33266 0.95188 0.87946 0.70408 0.30292 0.09936 0.18042 1.17424 0.81396 0.74473 0.56780 0.91606 0.95545 0.78939 0.17700 0.21958 0.23021 1.17436 0.81394 0.75591 0.54814 0.92227 0.97333 0.72815 0.05322 0.20067 0.21191 1.17435 0.81395 0.75581 0.54527 0.92356 0.97161 0.73352 0.03546 0.21273 0.21218 1.17435 0.81395 0.75572 0.54549 0.92215 0.97298 0.73412 0.04101 0.20880 0.21222 1.17442 0.81399 0.77137 0.29248 0.85925 0.94319 0.77179 -0.09938 -0.28086 0.18101 1.17428 0.81405 0.74612 0.55358 0.94520 0.91345 0.79508 0.20674 0.05074 0.25473 1.17439 0.81408 0.75734 0.52251 0.94632 0.93349 0.74337 0.10262 0.00158 0.23631 1.17439 0.81408 0.75791 0.52313 0.95117 0.93020 0.74029 0.13011 -0.02789 0.23580 0.51335 0.20343 0.51422 0.19872 0.51453 0.19608 0.51415 0.19477 0.51853 0.24363 0.51971 0.23752 0.51973 0.23731 0.49674 0.19191 0.49597 0.18849 2.7814 0.9979 0.0117 2.9550 -54.2384 -104.9468 -100.9701 0.9679 0.0364 0.0088 32.4800 -18.2284 -14.2517 0.9679 0.0364 0.0088 83.9496 9.4724 -0.0242 15.5611 19.3640 0.2441 -5.7072 -1.0867 0.0499 0.0566 -2789.8794 -1357.9093 -106.4284 79.1107 1.0471 -4.2211 0.0229 -0.0080 -0.0020 -706.8715 -777.2805 -231.4566 0.2366 0.0490 -1.2017 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s7;s3s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529805 0.000000 5.114928 6.479299 0.000000 2.417837 3.706988 3.726840 0.000000 3.705672 2.412541 4.246956 1.429319 0.000000 2.415355 3.707164 6.256418 2.558069 2.924142 0.000000 3.701817 2.416556 6.569842 2.924394 2.546018 1.426172 0.000000 1.272950 4.256855 4.938621 1.498671 2.548181 1.494860 2.544257 0.000000 4.253006 1.276858 5.726461 2.541833 1.479720 2.552298 1.500899 2.980063 0.000000 2.834108 4.875066 2.441655 1.407201 2.463313 3.839516 4.331426 2.497555 3.827457 0.000000 4.866331 2.864363 3.723279 2.448982 1.420728 4.344832 3.853225 3.834340 2.508726 2.822128 0.000000 2.850353 4.875640 7.448104 3.855000 4.341543 1.417414 2.459560 2.511037 3.844844 5.006451 5.762212 0.000000 4.870490 2.844182 7.965289 4.340154 3.839286 2.455889 1.415809 3.834313 2.514464 5.747226 5.020533 2.828289 0.000000 4.257257 5.119425 1.387003 2.459614 2.859954 5.017648 5.216555 3.817077 4.339494 1.423244 2.455973 6.287603 6.600618 0.000000 5.091979 4.263355 2.449459 2.829224 2.457795 5.204452 5.003778 4.327654 3.802059 2.456268 1.399302 6.589672 6.273632 1.431938 0.000000 4.258795 5.095454 8.696776 5.009364 5.200131 2.451304 2.835973 3.810060 4.336669 6.265984 6.592641 1.408936 2.450110 7.468951 7.591221 0.000000 5.094215 4.253607 8.922969 5.203760 4.997290 2.831952 2.451273 4.326637 3.815435 6.576286 6.280410 2.447735 1.409766 7.602470 7.455047 1.418155 0.000000 2.466552 5.825055 2.711299 2.152231 3.442396 4.144454 4.931563 2.660433 4.692378 1.096076 3.917835 5.085573 6.326549 2.201488 3.462663 6.442663 6.971353 0.000000 5.822281 2.513245 4.620573 3.431435 2.160175 4.955663 4.172092 4.704589 2.683499 3.916654 1.094780 6.353601 5.116589 3.455630 2.175429 7.002345 6.473716 5.012123 0.000000 2.495422 5.828982 7.498043 4.168999 4.949456 2.160903 3.439614 2.682151 4.710940 5.095560 6.346524 1.094661 3.922632 6.471335 6.993025 2.190772 3.450986 4.936444 7.059765 0.000000 5.821645 2.481755 8.387938 4.942805 4.148191 3.435619 2.157687 4.699622 2.680562 6.331874 5.107951 3.922587 1.094620 7.002250 6.456719 3.453477 2.192591 7.034682 4.966994 5.016683 0.000000 6.165243 4.921350 2.689498 3.925765 3.449898 6.273750 5.978780 5.424153 4.676851 3.449954 2.168837 7.668498 7.185915 2.190519 1.096544 8.634476 8.423086 4.374332 2.513910 8.088640 7.260050 0.000000 4.917544 6.167074 9.618548 5.983836 6.268680 3.443657 3.931227 4.684796 5.431880 7.177279 7.670040 2.174890 3.441506 8.435247 8.633460 1.095258 2.182653 7.244705 8.096617 2.530948 4.361693 9.688456 0.000000 6.166757 4.908627 9.979431 6.271363 5.969805 3.927335 3.442937 5.421989 4.688541 7.653839 7.191495 3.439187 2.175056 8.644572 8.421242 2.181998 1.095384 8.065824 7.276237 4.359077 2.532489 9.353624 2.512289 0.000000 6.107592 6.907965 1.016461 4.554483 4.848530 7.110459 7.292316 5.855562 6.305475 3.367569 4.055390 8.352920 8.658312 2.099841 2.665275 9.561004 9.695630 3.724868 4.785217 8.457930 8.986009 2.471538 10.512921 10.729759 0.000000 4.957756 7.186129 1.016564 4.055959 4.848099 6.461570 6.976482 5.039324 6.313119 2.656778 4.549338 7.528946 8.390854 2.098199 3.374879 8.849082 9.229018 2.494400 5.514447 7.430083 8.918619 3.703345 9.700516 10.309219 1.744154 0.000000 1.0208112 0.3315760 0.2502808 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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 26 26 26 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= 7260 NPrTT= 38059 LenC2= 6583 LenP2D= 22434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.58D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 181 181 181 181 181 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.893039957707 -742.974956376864 -0.081916419158 -743.056004467448 -0.081048090583 -742.632538502062 0.423465965386 -743.121660867625 -0.489122365563 -743.153659284742 -0.031998417117 -743.154448564014 -0.000789279271 -743.154506996714 -0.000058432701 -743.154520401170 -0.000013404456 -743.154521977478 -0.000001576308 -743.154691662687 -0.000169685209 -743.154691536504 0.000000126184 -743.154691822366 -0.000000285863 -743.154691951731 -0.000000129364 -743.154691976190 -0.000000024459 -743.154691977272 -0.000000001082 -743.154691977366 -0.000000000095 -743.154691977385 -0.000000000018 -743.154691977397 -0.000000000013 -743.154691977 19 7.406064946992e+02 -3.909798484133e+03 1.337713311941e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09427367e+00 3.92594877e-01 4.59466740e-03 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.006027058 0.070326378 -0.000019426 -0.007721577 -0.073622608 0.000014749 -0.017933631 -0.008213798 0.000068790 0.007090980 0.008987202 0.000040836 -0.014711876 -0.011421854 0.000081650 0.002570787 0.006892348 0.000015898 0.000144576 -0.007160498 0.000084618 -0.003316121 -0.040885821 -0.000010381 0.012201286 0.045044664 -0.000177601 -0.008528021 0.011108676 0.000002947 0.013208066 -0.004650136 0.000022054 -0.006196631 0.010346831 0.000005196 -0.007216598 -0.009011859 0.000011337 0.037433473 0.023182604 -0.000085083 -0.003350118 -0.024748012 -0.000012741 -0.006099176 0.010883906 -0.000011976 -0.007700993 -0.009308463 -0.000010145 -0.003974567 0.005640920 -0.000008730 -0.005697532 -0.004360644 -0.000004223 0.006124872 0.004613103 -0.000007407 0.005503829 -0.005466337 -0.000003608 0.005827545 -0.002407894 0.000005344 -0.004931472 0.003851013 0.000006098 -0.005568843 -0.002942497 0.000004281 0.004405392 -0.000456589 -0.000004606 0.002409293 0.003779365 -0.000007870 0.073622608 0.015691894 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -743.169927110372 -743.169975959244 -0.000048848873 -743.169976165571 -0.000000206326 -743.169976068298 0.000000097272 -743.169976354409 -0.000000286111 -743.169976363586 -0.000000009177 -743.169976363977 -0.000000000391 -743.169976364033 -0.000000000056 -743.169976364038 -0.000000000005 -743.169976364038 0.000000000000 -743.169976364 10 7.395357321241e+02 -3.878650342977e+03 1.322797934756e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326691. IVT= 126890 IEndB= 126890 NGot= 939524096 MDV= 781572946 LenX= 781572946 LenY= 781537161 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S 1.13254 0.85915 0.97594 0.86864 1.34654 1.05477 0.96004 0.43170 0.21653 0.35471 1.13254 0.85915 0.97512 0.86791 1.34269 1.04992 0.96880 0.43492 0.22036 0.35973 1.15903 0.83139 0.81338 0.75836 0.96001 0.98296 1.21070 0.19250 0.22706 0.55155 1.17436 0.81369 0.75176 0.49186 0.91722 0.91923 0.76894 -0.07362 -0.28966 0.22458 1.17429 0.81377 0.74615 0.48454 0.91161 0.90859 0.80765 -0.04983 -0.31377 0.23825 1.17434 0.81372 0.75132 0.49286 0.91305 0.91941 0.77694 -0.04297 -0.28622 0.22885 1.17436 0.81370 0.75288 0.49624 0.92159 0.91489 0.76606 -0.04916 -0.28740 0.22347 1.17457 0.81361 0.78537 0.39741 0.94097 0.86276 0.68008 0.30025 0.08337 0.19056 1.17455 0.81364 0.78323 0.38165 0.93811 0.86142 0.69271 0.29461 0.08312 0.19433 1.17428 0.81399 0.74363 0.58823 0.90478 0.95008 0.78488 0.17795 0.21286 0.23610 1.17440 0.81396 0.75635 0.55778 0.91604 0.96859 0.72194 0.05423 0.19339 0.21325 1.17439 0.81397 0.75578 0.56180 0.91513 0.96568 0.72752 0.03975 0.20469 0.21548 1.17439 0.81397 0.75554 0.56188 0.91261 0.96871 0.72872 0.04352 0.20225 0.21567 1.17445 0.81404 0.77043 0.31545 0.85842 0.93332 0.76196 -0.08880 -0.26284 0.18405 1.17433 0.81410 0.74522 0.56298 0.93913 0.89514 0.79575 0.19664 0.05032 0.26161 1.17442 0.81412 0.75676 0.53801 0.93857 0.92230 0.73990 0.10196 0.00336 0.24053 1.17443 0.81411 0.75762 0.53894 0.94405 0.91879 0.73509 0.12841 -0.02477 0.23962 0.50848 0.20745 0.51003 0.20510 0.51020 0.20148 0.50959 0.19966 0.51419 0.25594 0.51515 0.24667 0.51514 0.24688 0.49377 0.18991 0.49284 0.18496 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 O O N C C C C C C C C C C C C C C H H H H H H H H H -0.200553 -0.211146 -0.686936 0.301635 0.278750 0.258697 0.273371 -0.228943 -0.217357 -0.586789 -0.369935 -0.374191 -0.377254 0.539525 -0.435217 -0.229933 -0.226288 0.284069 0.284877 0.288319 0.290754 0.229876 0.238177 0.237980 0.316314 0.322200 0.00000 1.32990106e+00 4.88948653e-01 1.46634575e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3803 1.2428 0.0004 3.6015 -50.9087 -106.6412 -101.8670 1.6198 0.0040 -0.0007 35.5636 -20.1689 -15.3947 1.6198 0.0040 -0.0007 102.1504 11.6697 -0.0926 17.2908 24.5171 -0.0033 -4.8389 -0.7360 -0.0300 0.0035 -2724.2042 -1442.0785 -108.3603 101.4647 0.0481 -5.1269 -0.0483 -0.0995 -0.0398 -723.2864 -790.5747 -243.2838 0.0172 -0.0146 -0.6385 0 -743.1699764 6.262E-9 3.821E-5 26.4406372,-14.9950668,-11.4455705,1.2042836,0.0030012,-0.0005098 C01 [X(C14H9N1O2)] 1.3299011 0.4889487 0.0001466 @ 0.000010300 -0.000004080 -0.000011733 -0.000000596 -0.000079760 0.000008145 0.000117981 0.000043856 0.000000111 -0.000014790 -0.000023447 -0.000012623 0.000111609 0.000027707 0.000008338 -0.000003720 -0.000012899 -0.000012270 -0.000006436 -0.000006917 0.000009004 -0.000020280 0.000013642 0.000035889 -0.000063860 0.000083827 -0.000025288 0.000042609 0.000046950 -0.000002031 -0.000098382 -0.000073942 0.000001543 0.000041397 0.000026843 -0.000002269 0.000034479 -0.000038762 0.000001485 -0.000145384 -0.000014810 0.000004513 0.000079293 0.000030668 -0.000001654 0.000006368 0.000054403 0.000001295 -0.000003427 -0.000057422 -0.000000869 0.000013840 -0.000009487 -0.000000522 0.000021020 0.000010238 0.000000072 -0.000027351 -0.000004035 0.000000112 -0.000024102 0.000007044 0.000000138 -0.000003785 -0.000004320 -0.000000438 -0.000013293 -0.000006096 0.000000265 -0.000011464 0.000005044 -0.000000298 -0.000022693 -0.000015478 -0.000000658 -0.000019332 0.000001232 -0.000000256 214.1552999999999 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s7;s3s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2066 CBGUSER 000008341 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 72 C1[X(C14H9NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.1552999999999 0 1 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s7;s3s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13936.inp" -scrdir="/scratch/" chk=000008341-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 000008341 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000127 0.000038 0.001359 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.162613e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1073.1466601077 188 444 188 58 58 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 26 26 26 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s7;s3s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.529806 0.000000 5.114928 6.479299 0.000000 2.417837 3.706988 3.726839 0.000000 3.705672 2.412541 4.246955 1.429319 0.000000 2.415356 3.707165 6.256417 2.558068 2.924142 0.000000 3.701818 2.416556 6.569842 2.924395 2.546019 1.426172 0.000000 1.272951 4.256855 4.938620 1.498671 2.548181 1.494860 2.544257 0.000000 4.253006 1.276858 5.726460 2.541834 1.479720 2.552298 1.500899 2.980063 0.000000 2.834108 4.875067 2.441654 1.407201 2.463313 3.839516 4.331427 2.497555 3.827457 0.000000 4.866331 2.864364 3.723279 2.448983 1.420728 4.344833 3.853226 3.834341 2.508726 2.822128 0.000000 2.850353 4.875640 7.448103 3.855000 4.341543 1.417414 2.459561 2.511036 3.844844 5.006451 5.762212 0.000000 4.870491 2.844181 7.965288 4.340154 3.839286 2.455889 1.415809 3.834313 2.514464 5.747226 5.020533 2.828289 0.000000 4.257256 5.119425 1.387003 2.459613 2.859954 5.017647 5.216555 3.817077 4.339494 1.423243 2.455973 6.287603 6.600617 0.000000 5.091979 4.263356 2.449458 2.829224 2.457796 5.204453 5.003778 4.327655 3.802059 2.456268 1.399302 6.589672 6.273633 1.431938 0.000000 4.258795 5.095454 8.696775 5.009364 5.200131 2.451304 2.835973 3.810060 4.336669 6.265985 6.592641 1.408936 2.450111 7.468951 7.591222 0.000000 5.094215 4.253607 8.922968 5.203760 4.997290 2.831953 2.451273 4.326638 3.815435 6.576286 6.280411 2.447735 1.409766 7.602469 7.455047 1.418156 0.000000 2.466552 5.825056 2.711298 2.152231 3.442396 4.144454 4.931563 2.660434 4.692378 1.096076 3.917835 5.085573 6.326550 2.201488 3.462663 6.442663 6.971354 0.000000 5.822281 2.513246 4.620572 3.431436 2.160176 4.955663 4.172092 4.704590 2.683500 3.916654 1.094780 6.353601 5.116590 3.455629 2.175429 7.002346 6.473717 5.012123 0.000000 2.495423 5.828982 7.498043 4.168999 4.949457 2.160903 3.439614 2.682151 4.710940 5.095561 6.346525 1.094660 3.922632 6.471335 6.993026 2.190771 3.450986 4.936444 7.059765 0.000000 5.821646 2.481754 8.387937 4.942805 4.148191 3.435619 2.157687 4.699622 2.680561 6.331874 5.107951 3.922588 1.094619 7.002250 6.456719 3.453477 2.192591 7.034683 4.966994 5.016683 0.000000 6.165243 4.921350 2.689498 3.925765 3.449898 6.273750 5.978780 5.424153 4.676851 3.449954 2.168837 7.668498 7.185915 2.190518 1.096544 8.634476 8.423086 4.374332 2.513909 8.088640 7.260050 0.000000 4.917544 6.167073 9.618547 5.983836 6.268680 3.443657 3.931226 4.684796 5.431880 7.177279 7.670040 2.174890 3.441506 8.435246 8.633460 1.095258 2.182653 7.244705 8.096617 2.530948 4.361692 9.688455 0.000000 6.166758 4.908627 9.979430 6.271363 5.969804 3.927335 3.442936 5.421989 4.688541 7.653839 7.191495 3.439187 2.175055 8.644572 8.421242 2.181998 1.095384 8.065824 7.276237 4.359077 2.532489 9.353624 2.512289 0.000000 6.107591 6.907965 1.016461 4.554483 4.848529 7.110459 7.292317 5.855561 6.305475 3.367569 4.055390 8.352920 8.658312 2.099842 2.665275 9.561004 9.695630 3.724868 4.785216 8.457930 8.986008 2.471538 10.512921 10.729759 0.000000 4.957756 7.186130 1.016564 4.055959 4.848099 6.461570 6.976482 5.039324 6.313119 2.656778 4.549339 7.528946 8.390854 2.098200 3.374879 8.849082 9.229018 2.494399 5.514447 7.430083 8.918618 3.703345 9.700516 10.309219 1.744154 0.000000 C14H9NO2 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 0 214.1552999999999 AuxInfo=1/0/N:17,16,13,12,15,11,10,14,7,6,5,4,9,8,3,2,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.1,17.1/rA:26O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHH/rB:;;;s4;;s6;s1s4s6;s2s5s7;s4;s5;s6;s7;s3s10;s11s14;s12;s13s16;s10;s11;s12;s13;s15;s16;s17;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0208110 0.3315760 0.2502807 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= 7260 NPrTT= 38059 LenC2= 6583 LenP2D= 22434. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 1.58D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 182 182 182 182 182 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 0 1 -742.913134178260 -742.984785858037 -0.071651679777 -743.052810489078 -0.068024631041 -742.674242666299 0.378567822779 -743.143991546828 -0.469748880529 -743.165479117669 -0.021487570841 -743.168764346026 -0.003285228357 -743.169717069338 -0.000952723312 -743.169743976397 -0.000026907059 -743.169749114893 -0.000005138496 -743.169970377484 -0.000221262591 -743.169970344787 0.000000032697 -743.169970571389 -0.000000226602 -743.169970718574 -0.000000147185 -743.169970752748 -0.000000034173 -743.169970755916 -0.000000003168 -743.169970756140 -0.000000000225 -743.169970756209 -0.000000000068 -743.169970756206 0.000000000003 -743.169970756202 0.000000000004 -743.169970756 20 7.395357650614e+02 -3.878650334164e+03 1.322797938239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161326999. IVT= 127198 IEndB= 127198 NGot= 402653184 MDV= 244701726 LenX= 244701726 LenY= 244665941 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= 17766 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= 26. Will process 27 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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= 402652732 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161207661. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 9.31D-15 1.23D-09 XBig12= 1.08D+03 1.68D+01. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 9.31D-15 1.23D-09 XBig12= 2.64D+02 2.48D+00. 78 vectors produced by pass 2 Test12= 9.31D-15 1.23D-09 XBig12= 1.05D+00 9.97D-02. 78 vectors produced by pass 3 Test12= 9.31D-15 1.23D-09 XBig12= 7.66D-04 2.94D-03. 70 vectors produced by pass 4 Test12= 9.31D-15 1.23D-09 XBig12= 2.04D-07 5.86D-05. 15 vectors produced by pass 5 Test12= 9.31D-15 1.23D-09 XBig12= 9.33D-12 3.65D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.23D-09 XBig12= 4.17D-15 7.64D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 399 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 294.065 11.048 185.131 -0.011 -0.008 61.561 598.193 86.737 535.152 -0.027 -0.037 92.542 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1397.600S 2017-04-17T07:19:14.000+02:00 -18.75884 -18.74811 -14.03456 -9.99496 -9.98583 -9.97745 -9.93235 -9.93039 -9.92968 -9.92425 -9.92358 -9.92295 -9.92080 -9.92036 -9.91972 -9.91831 -9.91785 -0.95172 -0.94007 -0.86750 -0.79999 -0.78566 -0.72473 -0.69848 -0.69543 -0.68347 -0.61719 -0.59989 -0.57656 -0.55527 -0.52244 -0.50964 -0.50122 -0.48492 -0.45477 -0.43229 -0.42632 -0.41853 -0.39339 -0.39301 -0.39019 -0.38583 -0.37048 -0.36957 -0.35771 -0.35381 -0.34896 -0.32679 -0.32470 -0.32080 -0.30687 -0.28215 -0.24504 -0.24283 -0.23814 -0.21406 -0.20257 -0.19849 -0.13007 -0.08660 -0.05027 -0.04200 0.00946 0.01475 0.03985 0.08572 0.09012 0.09647 0.10376 0.12343 0.12726 0.14190 0.14460 0.15053 0.15525 0.16487 0.17921 0.18841 0.19853 0.20314 0.21064 0.22427 0.23918 0.24603 0.24634 0.25950 0.26481 0.27069 0.27994 0.28555 0.28998 0.29917 0.30514 0.31403 0.32083 0.32768 0.33507 0.34324 0.35182 0.35666 0.36022 0.36550 0.36648 0.36698 0.37197 0.38140 0.38742 0.39302 0.40184 0.40976 0.41406 0.42506 0.42735 0.43128 0.45916 0.46882 0.47783 0.48712 0.50204 0.50639 0.51732 0.51866 0.52620 0.53527 0.54892 0.56546 0.59231 0.60439 0.61040 0.62563 0.64181 0.65647 0.68190 0.68321 0.69903 0.76351 0.77160 0.77504 0.79391 0.82714 0.83125 0.83911 0.85729 0.88233 0.89870 0.91239 0.93599 0.94095 0.95733 0.98785 1.00435 1.00941 1.01950 1.04074 1.05716 1.10976 1.13100 1.13350 1.13866 1.17537 1.18857 1.21456 1.23968 1.26265 1.29999 1.34493 1.39862 1.45136 1.47442 1.64701 1.72737 22.22650 22.43223 22.48388 22.55883 22.56821 22.57974 22.60939 22.65374 22.69660 22.71446 22.72033 22.72440 22.77917 22.78774 31.46851 41.53739 41.57015 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 O O N C C C C C C C C C C C C C C H H H H H H H H H -0.200558 -0.211150 -0.686938 0.301650 0.278739 0.258663 0.273408 -0.228936 -0.217357 -0.586787 -0.369919 -0.374176 -0.377252 0.539507 -0.435204 -0.229932 -0.226294 0.284063 0.284871 0.288312 0.290748 0.229874 0.238174 0.237980 0.316314 0.322200 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O N C C C C C C C C C C C C C C -0.200558 -0.211150 -0.048425 0.301650 0.278739 0.258663 0.273408 -0.228936 -0.217357 -0.302724 -0.085049 -0.085864 -0.086504 0.539507 -0.205330 0.008243 0.011686 0.00000 -1.33701592e+00 -4.69136690e-01 1.47630835e-04 2.94065369e+02 1.10481560e+01 1.85131060e+02 -1.05847580e-02 -8.24030999e-03 6.15605155e+01 -11.8279 -0.0012 -0.0006 -0.0004 5.1819 9.2346 47.9257 96.4585 126.2975 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 47.9248 96.4584 126.2958 148.1038 185.3719 200.9625 270.6732 287.2734 326.8538 371.3580 379.7830 408.6065 426.8926 428.6012 443.9789 448.5182 462.2840 464.9253 561.2524 574.1767 631.2015 655.5456 668.4375 682.5362 727.7620 733.9736 741.0638 807.1403 842.0651 845.8187 874.8467 916.3286 918.7875 955.6828 971.7840 994.7057 998.7714 1014.8107 1031.8356 1041.4452 1080.5040 1102.8115 1156.6574 1168.6686 1179.7672 1226.8414 1255.1896 1284.1152 1309.6727 1347.7746 1393.1516 1406.7316 1438.1268 1463.6269 1468.9500 1500.5425 1528.2122 1548.2163 1565.5110 1597.4867 1606.4219 1632.2846 1648.8537 3129.2720 3134.6357 3138.0980 3149.8138 3160.6268 3160.9671 3170.3901 3557.1109 3696.8942 7.0284 4.5490 5.2440 6.3826 4.8361 5.1165 5.9422 4.9287 7.1320 8.4238 5.4517 3.4231 4.7934 1.0427 3.9281 2.2496 1.5424 12.3219 4.2840 6.3493 6.7015 7.0877 3.3108 6.5292 3.0367 2.7844 6.8481 1.8043 1.5842 6.2595 1.9936 7.1851 1.4744 2.3939 2.8636 1.3957 1.4013 1.3776 1.9096 1.5977 3.1239 1.9442 1.4796 1.2173 1.8712 1.6093 1.7193 2.3210 2.4091 4.0066 8.9406 5.6310 2.6278 5.0480 2.7168 4.3167 8.5147 9.1297 7.2304 8.3040 6.3248 4.1510 1.3288 1.0892 1.0861 1.0916 1.0901 1.0951 1.0949 1.1003 1.0453 1.1040 0.0095 0.0249 0.0493 0.0825 0.0979 0.1217 0.2565 0.2396 0.4489 0.6845 0.4633 0.3367 0.5147 0.1128 0.4562 0.2666 0.1942 1.5693 0.7951 1.2333 1.5731 1.7946 0.8716 1.7921 0.9476 0.8838 2.2158 0.6926 0.6619 2.6384 0.8990 3.5546 0.7333 1.2882 1.5933 0.8136 0.8236 0.8359 1.1979 1.0210 2.1488 1.3931 1.1663 0.9795 1.5345 1.4271 1.5960 2.2549 2.4346 4.2881 10.2238 6.5653 3.2022 6.3713 3.4540 5.7266 11.7162 12.8935 10.4406 12.4857 9.6165 6.5162 2.1284 6.2840 6.2878 6.3337 6.3720 6.4454 6.4454 6.5160 7.7923 8.8900 9.7325 0.0549 0.0038 0.0692 3.4396 1.5444 0.0005 2.8880 0.7059 17.6094 6.2444 3.8482 1.2499 19.8622 1.5912 80.1362 211.3075 0.3552 0.9150 7.3311 7.4672 1.6822 9.5491 0.7012 39.7911 41.3931 6.7713 12.6631 31.6717 12.1468 23.0882 29.2339 19.1862 4.2056 16.5447 0.0986 6.2702 0.0220 3.5374 1.8561 1.2561 18.1068 16.9509 20.2709 3.2784 13.8583 14.4847 120.5193 207.6706 511.5761 0.8485 0.5789 2.9530 28.6887 9.5156 14.2155 126.8414 277.4547 36.6053 0.6077 34.3220 86.4360 324.5191 14.7745 4.3362 8.2205 6.2932 7.7890 6.6781 31.6542 150.0269 26.2301 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.33 0.00 0.00 0.23 0.00 0.00 -0.27 0.00 0.00 0.09 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 0.14 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 -0.12 0.00 0.00 -0.13 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 -0.13 0.00 0.00 -0.18 0.00 0.00 -0.33 0.00 0.00 -0.39 0.00 0.00 -0.36 0.00 0.00 -0.29 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 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