Gaussian 09 GINC-KIMIK2026 CBGUSER 000156374 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,9,12,5,7,10,4,6,11,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OON2C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s4;s3s6;s2s8;s9s11;s1;s2;s5;s5;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18469.inp" -scrdir="/scratch/" chk=000156374.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 000156374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 13 13 13 14 14 14 8 13 11 14 7 10 5 6 9 7 15 16 8 10 17 18 11 12 19 20 12 21 22 23 24 25 26 27 1.3615 1.4266 1.3631 1.4258 1.4706 1.2904 1.4991 1.3966 1.3959 1.5257 1.0967 1.0958 1.3925 1.4666 1.0956 1.0974 1.3941 1.3971 1.0865 1.1022 1.3976 1.0869 1.0945 1.0933 1.0945 1.0946 1.0935 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 7 5 5 6 4 4 4 7 7 15 4 4 8 3 3 3 5 5 17 1 1 6 4 4 12 3 3 6 2 2 8 9 9 11 1 1 1 22 22 23 2 2 2 25 25 26 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 10 6 9 9 7 15 16 15 16 16 8 10 10 5 17 18 17 18 18 6 11 11 12 19 19 6 20 20 8 12 12 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 117.0511 117.004 117.0681 118.4344 122.4293 119.0334 109.9174 108.5605 110.8128 110.1798 109.3396 108.0053 121.6379 117.5768 120.7619 112.8914 108.5755 108.6282 109.0785 110.6135 106.856 121.4598 119.66 118.8789 119.8934 120.5591 119.547 124.5114 117.5516 117.9238 120.5555 119.226 120.218 120.3309 119.4296 120.2388 110.813 108.2201 110.492 108.6246 110.0079 108.6159 110.5076 108.2606 110.6555 108.65 110.0712 108.6316 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 8 8 8 14 14 11 11 11 10 10 10 7 7 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 10 10 4 4 8 8 1 1 6 6 4 4 19 19 2 2 8 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 9 9 9 9 11 11 11 11 8 8 13 13 13 11 11 14 14 14 7 7 7 10 10 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 11 22 23 24 8 12 25 26 27 5 17 18 6 20 7 15 16 7 15 16 8 10 8 10 12 19 12 19 3 17 18 3 17 18 3 17 18 1 11 1 11 3 20 3 20 2 12 2 12 11 21 11 21 9 21 9 21 90.0005 -90.4126 -59.2484 -178.2493 62.9481 -89.9986 90.2597 -61.5695 179.5526 60.6107 -38.0749 -159.1529 84.992 4.6176 -176.7347 -32.8024 87.7754 -153.7702 150.9245 -88.4978 29.9566 -176.5539 1.6997 -0.1515 178.1021 177.0674 -2.6922 0.8157 -178.9439 50.7323 171.5242 -71.2241 -68.8628 51.9291 169.1809 172.582 -66.6262 50.6256 179.0239 -0.5662 0.8253 -178.7647 14.8962 -163.7468 -166.8341 14.5229 1.2829 -178.978 -179.1196 0.6196 -0.7651 179.5479 178.9969 -0.6901 179.78 -0.5356 0.0374 179.7218 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 144 162 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5760 LenP2D= 19767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.20D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 144 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00761 0.00781 0.01005 0.01341 0.01465 0.01530 0.01798 0.01816 0.02030 0.02127 0.02136 0.02145 0.02170 0.02238 0.03192 0.03566 0.04000 0.04683 0.05670 0.06191 0.09170 0.09784 0.10215 0.10249 0.10708 0.10773 0.11751 0.12844 0.13533 0.15731 0.15982 0.15995 0.16001 0.16014 0.16056 0.16065 0.16394 0.19614 0.20687 0.21524 0.22446 0.23051 0.23956 0.24623 0.24936 0.25027 0.28852 0.28994 0.31718 0.33437 0.33607 0.34018 0.34118 0.34173 0.34181 0.34281 0.34298 0.34316 0.34426 0.34477 0.34730 0.35199 0.35251 0.35857 0.36878 0.40700 0.41560 0.43536 0.45680 0.46213 0.47848 0.49051 0.51324 0.53352 0.66908 RFO step: Lambda=-2.23087410D-07. 1 2 3 0.00169191 0.00000285 0.00000000 0.00000187 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 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 2.66983 2.80337 2.67406 2.80122 2.82518 2.48134 2.87549 2.69718 2.66353 2.92411 2.09876 2.08885 2.68431 2.80231 2.08623 2.10029 2.69217 2.67345 2.07102 2.07382 2.66519 2.06876 2.09023 2.07951 2.08730 2.09112 2.07981 2.08781 2.00528 2.00237 2.03570 2.04069 2.15537 2.08653 1.93734 1.89736 1.93915 1.89616 1.92627 1.86542 2.09379 2.06957 2.11960 2.00023 1.87442 1.86473 1.92857 1.92520 1.86459 2.07165 2.11826 2.09264 2.10212 2.09131 2.08960 2.18396 2.04676 2.05190 2.12873 2.06565 2.08790 2.10226 2.11986 2.06102 1.91800 1.83868 1.93333 1.91923 1.92057 1.93260 1.92083 1.83910 1.93798 1.91796 1.91681 1.92995 2.04355 -1.13625 -1.12340 3.09306 1.00249 -1.14197 2.04540 -1.10912 3.10716 1.01703 -0.55841 -2.70810 1.57975 -0.00020 -3.10485 -0.58961 1.49502 -2.74010 2.58953 -1.60902 0.43904 -3.08602 0.07809 0.01958 -3.09950 3.07055 -0.05231 -0.03256 3.12776 0.83872 2.95903 -1.26635 -1.24664 0.87368 2.93148 2.99660 -1.16628 0.89153 3.12415 0.02019 -0.04062 3.13860 0.25980 -2.91884 -2.85892 0.24562 0.03789 3.13313 3.14083 -0.04712 0.00551 -3.12531 3.12839 -0.00242 3.13139 -0.02062 0.03449 -3.11753 0.00004 0.00003 0.00018 0.00004 0.00005 0.00002 -0.00002 0.00003 -0.00005 -0.00003 -0.00002 0.00000 -0.00001 -0.00005 -0.00001 -0.00003 -0.00006 0.00002 -0.00001 0.00000 -0.00005 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00003 -0.00011 -0.00003 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00004 0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 0.00008 0.00050 0.00007 0.00027 0.00016 0.00005 0.00016 -0.00015 -0.00001 0.00006 0.00003 0.00002 -0.00017 -0.00003 0.00007 0.00010 0.00004 0.00002 -0.00004 -0.00013 0.00001 0.00006 0.00000 0.00000 0.00005 0.00000 0.00006 0.00003 -0.00040 -0.00022 -0.00013 0.00002 0.00012 0.00001 0.00004 0.00009 0.00010 -0.00014 -0.00010 -0.00020 0.00017 0.00002 0.00012 -0.00014 -0.00004 0.00001 -0.00008 0.00014 -0.00015 0.00008 0.00005 0.00004 -0.00014 0.00011 0.00003 -0.00002 -0.00002 -0.00028 0.00020 0.00007 -0.00007 0.00018 -0.00011 -0.00003 -0.00005 0.00000 0.00007 -0.00010 0.00011 0.00010 -0.00002 0.00003 0.00001 -0.00009 -0.00002 0.00057 0.00017 -0.00063 -0.00067 -0.00077 -0.00132 -0.00111 -0.00027 -0.00031 -0.00030 -0.00006 -0.00005 -0.00012 -0.00005 0.00005 0.00015 0.00031 0.00026 0.00006 0.00022 0.00017 -0.00022 -0.00023 -0.00013 -0.00014 0.00022 0.00007 0.00013 -0.00002 0.00007 -0.00002 0.00010 -0.00005 -0.00014 -0.00002 0.00009 0.00000 0.00012 -0.00041 -0.00001 -0.00040 0.00000 0.00019 0.00008 0.00018 0.00008 0.00077 0.00056 0.00036 0.00015 0.00000 -0.00028 0.00015 -0.00013 -0.00036 -0.00008 -0.00015 0.00013 -0.00018 -0.00009 0.00017 -0.00012 0.00004 -0.00002 -0.00006 0.00000 0.00002 -0.00007 -0.00008 0.00000 0.00005 -0.00005 0.00001 -0.00011 -0.00016 0.00001 -0.00003 0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00005 -0.00004 0.00002 0.00000 0.00039 -0.00034 -0.00001 -0.00001 -0.00003 0.00004 0.00007 -0.00002 -0.00008 0.00002 0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00006 0.00004 -0.00009 0.00007 0.00002 0.00002 -0.00015 0.00027 -0.00013 -0.00009 0.00009 0.00000 0.00008 -0.00011 0.00005 -0.00006 -0.00007 0.00016 -0.00002 -0.00008 0.00009 -0.00004 -0.00010 0.00009 -0.00007 0.00010 0.00000 -0.00001 0.00013 -0.00005 -0.00002 0.00007 -0.00012 0.00215 0.00196 -0.00173 -0.00158 -0.00157 -0.00173 -0.00221 -0.00065 -0.00070 -0.00061 0.00000 -0.00009 -0.00008 0.00015 -0.00062 -0.00010 -0.00006 -0.00010 0.00009 0.00014 0.00009 0.00037 0.00018 0.00019 0.00000 -0.00027 -0.00017 -0.00008 0.00003 -0.00001 0.00005 0.00013 -0.00003 0.00003 0.00011 -0.00006 0.00000 0.00008 -0.00036 -0.00018 -0.00016 0.00002 -0.00024 0.00052 -0.00043 0.00033 -0.00024 0.00024 -0.00043 0.00005 -0.00005 0.00017 -0.00015 0.00006 0.00053 0.00032 0.00007 -0.00014 0.00013 -0.00001 0.00067 -0.00006 0.00032 0.00014 0.00000 0.00016 -0.00013 -0.00007 -0.00002 0.00003 0.00007 -0.00022 -0.00002 -0.00004 -0.00006 0.00005 -0.00001 -0.00002 -0.00018 -0.00001 0.00002 -0.00002 -0.00005 0.00002 0.00002 0.00006 0.00042 -0.00074 -0.00024 -0.00014 -0.00002 0.00016 0.00008 0.00002 0.00001 0.00012 -0.00013 -0.00009 -0.00016 0.00013 0.00003 0.00006 -0.00011 -0.00013 0.00008 -0.00007 0.00016 -0.00029 0.00035 -0.00008 -0.00005 -0.00005 0.00011 0.00012 -0.00013 0.00004 -0.00034 0.00012 0.00022 -0.00009 0.00011 -0.00002 -0.00006 -0.00015 0.00009 0.00000 0.00001 0.00010 0.00009 0.00011 -0.00002 -0.00001 -0.00003 -0.00013 0.00272 0.00213 -0.00236 -0.00225 -0.00233 -0.00306 -0.00333 -0.00092 -0.00102 -0.00091 -0.00007 -0.00014 -0.00021 0.00009 -0.00057 0.00005 0.00025 0.00016 0.00015 0.00035 0.00026 0.00015 -0.00004 0.00006 -0.00014 -0.00005 -0.00009 0.00006 0.00001 0.00006 0.00003 0.00024 -0.00009 -0.00012 0.00009 0.00003 0.00000 0.00021 -0.00076 -0.00019 -0.00056 0.00002 -0.00005 0.00061 -0.00025 0.00041 0.00053 0.00080 -0.00007 0.00020 -0.00004 -0.00012 0.00000 -0.00007 0.00016 0.00024 -0.00008 -0.00001 2.66996 2.80337 2.67473 2.80117 2.82550 2.48149 2.87548 2.69734 2.66340 2.92404 2.09874 2.08888 2.68438 2.80209 2.08620 2.10025 2.69211 2.67351 2.07101 2.07380 2.66501 2.06876 2.09025 2.07949 2.08724 2.09114 2.07983 2.08787 2.00571 2.00163 2.03546 2.04054 2.15535 2.08668 1.93742 1.89738 1.93916 1.89627 1.92613 1.86533 2.09364 2.06970 2.11963 2.00029 1.87432 1.86460 1.92865 1.92513 1.86475 2.07136 2.11861 2.09257 2.10207 2.09126 2.08971 2.18408 2.04662 2.05194 2.12839 2.06577 2.08813 2.10217 2.11997 2.06100 1.91794 1.83854 1.93342 1.91923 1.92058 1.93271 1.92092 1.83921 1.93796 1.91795 1.91678 1.92982 2.04627 -1.13412 -1.12576 3.09081 1.00016 -1.14503 2.04207 -1.11004 3.10615 1.01612 -0.55847 -2.70823 1.57954 -0.00011 -3.10542 -0.58956 1.49528 -2.73994 2.58968 -1.60867 0.43930 -3.08587 0.07805 0.01963 -3.09964 3.07050 -0.05241 -0.03250 3.12777 0.83877 2.95906 -1.26612 -1.24672 0.87356 2.93157 2.99662 -1.16628 0.89173 3.12339 0.02000 -0.04118 3.13862 0.25974 -2.91823 -2.85918 0.24603 0.03842 3.13393 3.14076 -0.04692 0.00547 -3.12542 3.12839 -0.00250 3.13156 -0.02038 0.03440 -3.11754 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000184 0.000026 0.006848 0.001692 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.269544e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 2 2 3 3 4 4 4 5 5 5 6 6 7 7 8 9 9 10 11 12 13 13 13 14 14 14 8 13 11 14 7 10 5 6 9 7 15 16 8 10 17 18 11 12 19 20 12 21 22 23 24 25 26 27 1.4128 1.4835 1.4151 1.4823 1.495 1.3131 1.5216 1.4273 1.4095 1.5474 1.1106 1.1054 1.4205 1.4829 1.104 1.1114 1.4246 1.4147 1.0959 1.0974 1.4104 1.0947 1.1061 1.1004 1.1046 1.1066 1.1006 1.1048 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 11 7 5 5 6 4 4 4 7 7 15 4 4 8 3 3 3 5 5 17 1 1 6 4 4 12 3 3 6 2 2 8 9 9 11 1 1 1 22 22 23 2 2 2 25 25 26 1 2 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 13 14 10 6 9 9 7 15 16 15 16 16 8 10 10 5 17 18 17 18 18 6 11 11 12 19 19 6 20 20 8 12 12 11 21 21 22 23 24 23 24 24 25 26 27 26 27 27 114.8943 114.7272 116.6371 116.9227 123.4935 119.5493 111.0014 108.7108 111.105 108.6417 110.3669 106.8809 119.9654 118.5777 121.4439 114.6047 107.3966 106.8413 110.4987 110.3056 106.833 118.6969 121.3673 119.8997 120.4425 119.8233 119.7255 125.1319 117.2707 117.5653 121.9673 118.3531 119.6281 120.4505 121.4593 118.0875 109.8934 105.3488 110.7715 109.9638 110.0407 110.7301 110.0552 105.3729 111.0383 109.891 109.8251 110.578 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 8 8 8 14 14 11 11 11 10 10 10 7 7 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 15 15 15 16 16 16 4 4 10 10 4 4 8 8 1 1 6 6 4 4 19 19 2 2 8 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 9 9 9 9 11 11 11 8 8 13 13 13 11 11 14 14 14 7 7 7 10 10 5 5 5 5 5 5 6 6 6 6 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 11 22 23 24 8 12 25 26 27 5 17 18 6 20 7 15 16 7 15 16 8 10 8 10 12 19 12 19 3 17 18 3 17 18 3 17 18 1 11 1 11 3 20 3 20 2 12 2 12 11 21 11 21 9 21 9 117.0867 -65.1022 -64.366 177.2194 57.4384 -65.4303 117.193 -63.548 178.0273 58.2714 -31.9942 -155.1625 90.513 -0.0115 -177.8946 -33.782 85.6585 -156.9961 148.3693 -92.1902 25.1553 -176.8161 4.4743 1.1216 -177.588 175.9295 -2.9974 -1.8656 179.2076 48.0549 169.5399 -72.5567 -71.427 50.0581 167.9614 171.6923 -66.8227 51.0807 179.0008 1.1567 -2.3275 179.8284 14.8853 -167.2373 -163.8043 14.0731 2.1711 179.5152 179.9563 -2.6996 0.3156 -179.0668 179.2435 -0.1389 179.4157 -1.1815 1.9759 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,9,12,5,7,10,4,6,11,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OON2C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s4;s3s6;s2s8;s9s11;s1;s2;s5;s5;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.760917 0.000000 4.127779 6.044950 0.000000 3.683084 4.161548 2.865110 0.000000 4.888626 5.658726 2.497202 1.499116 0.000000 2.402436 3.652715 2.441450 1.396625 2.488323 0.000000 4.968396 6.333942 1.470575 2.476614 1.525741 2.794221 0.000000 1.361470 2.394499 3.675374 2.435171 3.786056 1.392537 4.161027 0.000000 4.166072 3.661109 4.257843 1.395898 2.537763 2.406532 3.749523 2.804755 0.000000 2.854977 4.879975 1.290441 2.449066 2.789705 1.466597 2.356886 2.485802 3.732310 0.000000 2.382336 1.363107 4.834088 2.798626 4.295653 2.399536 5.014197 1.394081 2.424307 3.752867 0.000000 3.659912 2.381530 5.066531 2.417507 3.810088 2.770077 4.849588 2.420319 1.397100 4.236020 1.397601 0.000000 1.426575 3.379097 4.590606 4.491477 5.623533 3.242910 5.431148 2.378091 4.990890 3.472040 3.224059 4.470140 0.000000 3.375725 1.425844 6.807699 4.980429 6.426243 4.461800 7.204221 3.232523 4.463188 5.597439 2.378248 3.219828 4.236501 0.000000 5.257377 6.064137 2.832000 2.120535 1.096677 2.967528 2.164489 4.214693 3.024558 3.131591 4.729358 4.251176 6.180402 6.616135 0.000000 5.749369 6.171858 3.425974 2.148358 1.095779 3.366678 2.153127 4.557148 2.701862 3.806093 4.831932 4.078478 6.399527 7.007039 1.773794 0.000000 5.974516 7.389492 2.095099 3.417514 2.149656 3.823404 1.095607 5.206423 4.623694 3.228334 6.057491 5.817091 6.447853 8.205170 2.436115 2.517844 0.000000 5.137624 6.396440 2.097075 2.824786 2.170480 3.118763 1.097358 4.348421 3.937367 2.827206 5.128681 4.960199 5.339209 7.434920 3.072027 2.439683 1.761190 0.000000 5.252231 4.530811 4.925866 2.161266 2.772355 3.398121 4.142097 3.891049 1.086459 4.608082 3.404549 2.151590 6.052450 5.261508 3.176221 2.529875 4.852112 4.309611 0.000000 2.537897 5.012822 2.048381 3.421850 3.864120 2.209014 3.364967 2.717921 4.596313 1.102200 4.099175 4.862834 3.099841 5.592065 4.080326 4.899870 4.125430 3.796805 5.544432 0.000000 4.538985 2.622551 6.130621 3.398892 4.685209 3.857015 5.818244 3.405880 2.150733 5.322850 2.159817 1.086946 5.283630 3.293457 5.086755 4.782512 6.748376 5.882946 2.466976 5.934022 0.000000 2.083868 4.138963 3.952055 4.288786 5.216020 3.086765 4.776046 2.678757 4.990568 3.033385 3.695472 4.741888 1.094462 5.131443 5.870932 5.963406 5.755661 4.562291 6.007073 2.765608 5.637621 0.000000 2.050790 4.088094 5.230659 5.457825 6.531402 4.137863 6.242691 3.281229 6.005304 4.134739 4.131540 5.446914 1.093298 4.701849 7.007750 7.368973 7.203296 6.200527 7.079695 3.499756 6.230721 1.776919 0.000000 2.079962 2.943516 5.363753 4.794212 6.048811 3.737672 5.998744 2.700033 5.019323 4.269397 3.081292 4.290408 1.094496 3.965090 6.691270 6.694836 7.060588 5.785969 6.031918 4.075702 4.936692 1.793176 1.776848 0.000000 4.150203 2.079569 7.105425 4.986446 6.370207 4.743967 7.346108 3.718179 4.263824 5.976582 2.690119 3.065798 5.139990 1.094563 6.461177 6.860197 8.294605 7.645353 4.892602 6.107230 2.910922 5.945892 5.687212 4.898235 0.000000 4.068820 2.050785 7.766080 5.996976 7.463996 5.435232 8.195810 4.132861 5.435981 6.531096 3.282532 4.120573 4.684885 1.093451 7.694289 8.019130 9.218465 8.360615 6.200923 6.446591 4.035073 5.663447 5.006002 4.251908 1.777407 0.000000 2.941464 2.081393 6.443766 4.995470 6.363447 4.274388 7.030687 3.078390 4.751817 5.198707 2.685573 3.706053 3.973626 1.094579 6.446834 7.084261 7.993110 7.369043 5.634888 5.026166 4.022579 4.900504 4.279396 3.966952 1.794020 1.777216 0.000000 1.2356619 0.5378052 0.4014298 -9.94099 -9.93933 -9.92957 -9.91641 -9.91566 -9.91105 -9.90888 -9.90628 -9.90081 -0.99297 -0.97163 -0.85650 -0.79147 -0.72196 -0.70289 -0.68220 -0.64801 -0.62342 -0.58175 -0.57342 -0.54114 -0.48997 -0.48186 -0.46420 -0.45106 -0.43156 -0.42283 -0.41604 -0.40383 -0.39980 -0.39634 -0.39114 -0.36759 -0.36202 -0.35151 -0.33577 -0.32970 -0.31326 -0.30270 -0.29073 -0.27059 -0.23126 -0.22044 -0.21543 -0.20794 -0.18447 -0.07481 -0.03599 0.00574 0.04927 0.07969 0.09327 0.10657 0.11073 0.11721 0.12056 0.12613 0.13196 0.14517 0.15395 0.16064 0.16594 0.16894 0.17696 0.17922 0.18181 0.18659 0.19424 0.20294 0.21709 0.22353 0.22776 0.24041 0.25034 0.25429 0.26358 0.26748 0.27787 0.27866 0.29559 0.30870 0.32124 0.33182 0.34144 0.34908 0.35475 0.37087 0.37830 0.38901 0.38990 0.39505 0.40414 0.41516 0.42815 0.43695 0.45302 0.46340 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146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77952 -18.77379 -13.98562 -9.96088 -9.95723 -9.94099 -9.93933 -9.92957 -9.91641 -9.91566 -9.91105 -9.90888 -9.90628 -9.90081 -0.99297 -0.97163 -0.85650 -0.79147 -0.72196 -0.70289 -0.68220 -0.64801 -0.62342 -0.58175 -0.57342 -0.54114 -0.48997 -0.48186 -0.46420 -0.45106 -0.43156 -0.42283 -0.41604 -0.40383 -0.39980 -0.39634 -0.39114 -0.36759 -0.36202 -0.35151 -0.33577 -0.32970 -0.31326 -0.30270 -0.29073 -0.27059 -0.23126 -0.22044 -0.21543 -0.20794 -0.18447 -0.07481 -0.03599 0.00574 0.04927 0.07969 0.09327 0.10657 0.11073 0.11721 0.12056 0.12613 0.13196 0.14517 0.15395 0.16064 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165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13213 0.85962 0.92833 0.88753 1.33858 1.03310 1.12197 0.44212 0.18890 0.33705 1.13214 0.85962 0.92901 0.88686 1.00671 1.37167 1.11398 0.17410 0.47144 0.32619 1.15981 0.83028 0.89135 0.73986 1.03662 1.02587 0.84001 0.06503 0.16892 0.20980 1.17433 0.81378 0.75660 0.37075 0.91858 0.92337 0.76922 -0.09299 -0.23167 0.17712 1.17417 0.81419 0.72244 0.63862 0.87546 0.90558 0.93274 0.09478 0.16828 0.24377 1.17423 0.81375 0.75022 0.43982 0.92331 0.92765 0.81176 -0.09589 -0.12002 0.22928 1.17427 0.81422 0.73352 0.63897 0.93100 0.81610 0.91798 0.19849 0.09037 0.18832 1.17430 0.81374 0.76701 0.29710 0.94917 0.80862 0.83292 0.06077 0.03589 0.19596 1.17433 0.81400 0.74961 0.55293 0.92138 0.93902 0.77997 0.09320 0.17431 0.24279 1.17439 0.81399 0.76527 0.55002 0.89699 0.93257 0.77048 0.13612 0.21160 0.19967 1.17432 0.81386 0.76797 0.30603 0.78768 0.95609 0.84101 -0.02081 -0.01984 0.19257 1.17435 0.81400 0.75342 0.52580 0.93771 0.92434 0.77336 0.09808 0.11511 0.24195 1.17430 0.81431 0.74817 0.67501 0.97822 0.88605 0.79659 0.19036 0.15728 0.11507 1.17431 0.81432 0.74845 0.67133 0.90051 0.97474 0.78434 0.16670 0.18971 0.10779 0.51400 0.24233 0.51540 0.26159 0.51951 0.24536 0.51415 0.25854 0.52031 0.23329 0.51373 0.22539 0.51590 0.23165 0.51874 0.25806 0.51720 0.24830 0.51676 0.24361 0.51930 0.26703 0.51738 0.25034 0.51711 0.24729 1.4371 2.0519 -0.5057 2.5557 -81.5067 -76.4426 -82.7159 -8.0715 5.8301 4.1449 -1.2850 3.7791 -2.4941 -8.0715 5.8301 4.1449 32.7202 4.5499 1.5363 18.1784 34.6196 8.7272 -0.2458 -2.9647 -11.3744 3.2520 -2317.5350 -963.8822 -220.4875 -76.4150 80.1558 -26.1810 -6.9260 -12.6564 -6.0866 -604.6534 -434.2046 -216.5095 22.0613 -13.2342 -0.3955 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,9,12,5,7,10,4,6,11,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OON2C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s4;s3s6;s2s8;s9s11;s1;s2;s5;s5;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909578 0.000000 4.163327 6.198930 0.000000 3.746341 4.258032 2.942187 0.000000 4.948457 5.776988 2.560432 1.521641 0.000000 2.437435 3.770853 2.482790 1.427288 2.513820 0.000000 5.037688 6.489152 1.495020 2.529319 1.547375 2.839397 0.000000 1.412811 2.483259 3.741532 2.465810 3.830668 1.420477 4.232607 0.000000 4.244530 3.729860 4.342047 1.409479 2.582464 2.451131 3.808597 2.832006 0.000000 2.873025 5.015662 1.313070 2.502220 2.828053 1.482918 2.391542 2.532689 3.795899 0.000000 2.474062 1.415051 4.933626 2.843643 4.362203 2.462696 5.112974 1.424637 2.452131 3.832143 0.000000 3.752319 2.426319 5.163303 2.451273 3.870755 2.830553 4.932870 2.450573 1.414730 4.312921 1.410356 0.000000 1.483481 3.105360 5.056354 4.717150 5.948221 3.505008 5.890061 2.441568 5.064050 3.889678 3.103885 4.401902 0.000000 3.112796 1.482343 6.757668 5.077380 6.533744 4.423700 7.245935 3.114622 4.697741 5.490609 2.440194 3.492449 3.519484 0.000000 5.301637 6.180656 2.901494 2.152464 1.110614 2.982418 2.174048 4.254826 3.104122 3.161677 4.796108 4.331982 6.481790 6.725532 0.000000 5.839428 6.302210 3.497818 2.179112 1.105373 3.418015 2.192436 4.622255 2.743551 3.863994 4.913570 4.144459 6.731100 7.186528 1.779968 0.000000 6.030059 7.547670 2.107320 3.481873 2.193075 3.864720 1.103983 5.275832 4.706183 3.249313 6.160675 5.916259 6.920848 8.248583 2.453345 2.583783 0.000000 5.249177 6.582744 2.105506 2.891243 2.196192 3.199117 1.111425 4.452596 3.993415 2.884272 5.257004 5.054641 5.845248 7.512176 3.094320 2.485006 1.778954 0.000000 5.340464 4.602175 5.008430 2.173511 2.812869 3.445829 4.187558 3.927921 1.095936 4.673494 3.441288 2.177178 6.127740 5.579569 3.272915 2.551269 4.930806 4.334222 0.000000 2.526154 5.140030 2.061305 3.470376 3.903719 2.215747 3.394651 2.755079 4.657271 1.097416 4.169162 4.934244 3.514925 5.399308 4.120033 4.955356 4.140256 3.841032 5.611336 0.000000 4.624683 2.612883 6.240252 3.450946 4.771550 3.925043 5.920342 3.431479 2.194653 5.407516 2.154399 1.094743 5.121754 3.669044 5.199043 4.876881 6.872682 5.991403 2.529547 6.009017 0.000000 2.130930 3.775657 4.684350 4.621228 5.715298 3.478610 5.455276 2.756042 5.081231 3.700807 3.524752 4.624999 1.106101 4.461737 6.388863 6.435167 6.477067 5.234514 6.095858 3.442008 5.396759 0.000000 2.067817 3.896080 5.620493 5.644417 6.803405 4.337044 6.633298 3.331598 6.075294 4.469854 4.056222 5.408624 1.100428 3.965394 7.255825 7.655121 7.607142 6.640498 7.154501 3.846232 6.111824 1.807086 0.000000 2.140786 2.414752 5.855460 4.991542 6.362150 3.980655 6.508488 2.717494 5.029141 4.675440 2.833731 4.111127 1.104551 2.975278 6.926395 7.037958 7.581854 6.415875 6.041042 4.451469 4.627023 1.811310 1.814236 0.000000 3.772358 2.132339 6.972978 5.080484 6.466696 4.634494 7.358127 3.524080 4.593934 5.759639 2.750096 3.465660 4.455538 1.106575 6.509726 7.081022 8.298783 7.740270 5.361743 5.763045 3.534824 5.357290 4.925137 4.006313 0.000000 3.913968 2.067275 7.757371 6.089305 7.570843 5.434272 8.259667 4.072521 5.622113 6.479692 3.332052 4.321711 3.978663 1.100588 7.803688 8.184793 9.283380 8.458337 6.456277 6.328744 4.306497 4.943269 4.282797 3.237653 1.806800 0.000000 2.432954 2.143322 6.272082 5.061561 6.439066 4.148402 6.967877 2.856914 4.989362 4.967612 2.725169 3.979213 2.979027 1.104821 6.585495 7.225089 7.942214 7.290483 5.971352 4.686745 4.404760 4.014859 3.224216 2.738368 1.809532 1.812924 0.000000 1.2558506 0.5091263 0.3880777 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5731 LenP2D= 19644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.54D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.097496183883 -631.153776174147 -0.056279990263 -631.245415164830 -0.091638990684 -630.968148705051 0.277266459780 -631.250507359416 -0.282358654365 -631.282594289874 -0.032086930458 -631.282755997203 -0.000161707329 -631.282790849367 -0.000034852164 -631.282792929591 -0.000002080224 -631.282807026903 -0.000014097312 -631.282807085524 -0.000000058621 -631.282807151330 -0.000000065806 -631.282807205899 -0.000000054569 -631.282807210290 -0.000000004391 -631.282807210370 -0.000000000080 -631.282807210400 -0.000000000030 -631.282807210395 0.000000000005 -631.282807210 17 6.292569246780e+02 -3.264671759107e+03 1.108134511583e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.65388981e-01 8.07298441e-01 -1.98953746e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 8 8 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009131534 -0.019756941 0.030229081 0.024931948 -0.010489518 -0.029090842 -0.023781191 -0.013864518 -0.003451889 -0.001311597 0.016624142 -0.000541644 -0.000878423 0.002505871 -0.006084167 -0.012700795 -0.015739268 0.002083147 -0.007867930 0.005081363 0.007830573 -0.002286237 0.012564705 -0.006368907 -0.001554500 0.005905239 -0.002321433 0.015802376 -0.010225118 0.008230847 -0.005401741 0.015635080 0.002372567 0.000273773 0.009864344 0.000212510 0.004259172 -0.010676343 -0.014118245 0.009410201 -0.001273393 0.013530573 -0.003914916 0.001332437 0.007527968 -0.001572160 0.006418215 -0.000962622 -0.006315721 -0.002341368 0.000470713 0.001395659 -0.001550617 -0.008283798 -0.003355269 0.005569521 -0.001137869 -0.000389276 0.001864817 -0.000033084 0.006387248 0.001785496 -0.001389697 -0.007825971 -0.001131677 -0.005717086 0.001695647 -0.003764988 0.004176062 0.004530302 0.003220304 -0.006811107 -0.000471905 0.008266014 0.005966200 0.004245596 -0.001195517 -0.003711662 -0.002435823 -0.004628281 0.007393809 0.030229081 0.009313570 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -631.298548690714 -631.298565046979 -0.000016356265 -631.298564592813 0.000000454166 -631.298565240477 -0.000000647664 -631.298565268544 -0.000000028067 -631.298565281520 -0.000000012976 -631.298565282375 -0.000000000855 -631.298565282452 -0.000000000077 -631.298565282461 -0.000000000009 -631.298565282 9 6.282320683218e+02 -3.236136732969e+03 1.094565494055e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 939524096 MDV= 843350242 LenX= 843350242 LenY= 843322245 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.787837 -18.784954 -13.989963 -9.968966 -9.964770 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95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S 1.13232 0.85943 0.93874 0.91733 1.28047 1.03916 1.10897 0.41169 0.25321 0.36305 1.13233 0.85942 0.94042 0.91661 0.99509 1.34065 1.08940 0.22443 0.46372 0.33964 1.15991 0.83021 0.89720 0.76160 1.01792 1.01580 0.83239 0.06775 0.18534 0.22027 1.17439 0.81384 0.75467 0.40882 0.90508 0.90663 0.76863 -0.09062 -0.24062 0.17008 1.17423 0.81420 0.71991 0.66382 0.86382 0.89631 0.92618 0.09516 0.17480 0.23764 1.17430 0.81380 0.74684 0.49811 0.90270 0.91393 0.80718 -0.11052 -0.13130 0.22731 1.17433 0.81424 0.73281 0.65204 0.91631 0.80560 0.91422 0.18778 0.09339 0.19550 1.17441 0.81378 0.76333 0.37476 0.92732 0.78117 0.83017 0.01359 0.04579 0.20629 1.17436 0.81404 0.74858 0.56540 0.90936 0.92701 0.78549 0.11232 0.17231 0.24388 1.17444 0.81400 0.76662 0.55601 0.88546 0.92874 0.76360 0.13456 0.21220 0.20490 1.17441 0.81395 0.76443 0.34552 0.76401 0.93502 0.84458 -0.01011 -0.02666 0.19824 1.17439 0.81404 0.75257 0.55108 0.93008 0.90853 0.77605 0.08158 0.12360 0.23861 1.17438 0.81430 0.74699 0.69850 0.92358 0.90469 0.79681 0.17951 0.16784 0.12163 1.17438 0.81432 0.74671 0.69601 0.90088 0.95813 0.76659 0.17071 0.19523 0.10560 0.50857 0.25804 0.51143 0.26745 0.51491 0.25219 0.50864 0.26803 0.51542 0.24284 0.51366 0.21921 0.51110 0.23678 0.51249 0.26034 0.51394 0.25410 0.50923 0.23405 0.51269 0.26420 0.51399 0.25559 0.50971 0.23682 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.304374 -0.301715 0.011594 0.429105 -0.566069 0.157654 -0.486214 0.069404 -0.452757 -0.440527 0.196608 -0.350524 -0.528223 -0.528553 0.233393 0.221120 0.232896 0.223331 0.241738 0.267120 0.252124 0.227171 0.231965 0.256727 0.223117 0.230420 0.253467 0.00000 7.64855360e-01 6.31685748e-01 -1.95432406e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9441 1.6056 -0.4967 2.5698 -79.8392 -77.8704 -83.4184 -11.9958 5.6432 3.3686 0.5368 2.5055 -3.0424 -11.9958 5.6432 3.3686 39.9389 1.3465 3.0314 21.1613 20.8324 8.0747 2.6251 -4.0828 -11.8542 2.0229 -2448.3391 -960.9515 -230.8590 -66.8852 110.5247 24.0590 17.6552 23.9352 34.7205 -619.8115 -461.6365 -211.9906 34.7255 -0.7891 21.7985 0 -631.2985653 7.64E-9 5.648E-5 0.3991102,1.8628113,-2.2619215,-8.9186144,4.195593,2.5044454 C01 [X(C11H13N1O2)] 0.7648554 0.6316857 -0.1954324 @ -0.000082933 -0.000044890 0.000022977 0.000183694 -0.000057238 -0.000119655 -0.000014500 -0.000067685 0.000026693 0.000028795 0.000068792 -0.000020492 0.000007277 -0.000038264 0.000021291 -0.000031374 -0.000073108 0.000060532 -0.000017305 0.000101142 -0.000031880 0.000105979 0.000080205 -0.000038763 -0.000055280 -0.000011320 0.000009542 0.000067952 0.000036953 -0.000108928 -0.000294632 0.000050481 0.000050893 0.000070592 -0.000038661 0.000028365 0.000071980 -0.000006904 -0.000057409 -0.000016419 0.000030731 0.000084001 0.000003376 0.000001386 -0.000021518 -0.000001841 0.000000970 -0.000000100 0.000007627 -0.000003399 0.000006105 0.000009472 -0.000009061 0.000031556 0.000001640 -0.000009415 -0.000000105 -0.000012283 0.000010484 0.000041191 -0.000011714 -0.000004852 -0.000000823 -0.000002220 -0.000009269 0.000023749 -0.000003621 0.000010954 0.000006469 -0.000022846 -0.000005670 0.000015892 0.000007322 -0.000004727 -0.000019152 -0.000001617 -0.000006691 0.000002878 0.000002881 -0.000000945 -0.000013310 178.12319999999994 AuxInfo=1/0/N:14,13,9,12,5,7,10,4,6,11,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OON2C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s4;s3s6;s2s8;s9s11;s1;s2;s5;s5;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2100 CBGUSER 000156374 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C11H13NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.12319999999994 0 1 AuxInfo=1/0/N:14,13,9,12,5,7,10,4,6,11,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OON2C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s4;s3s6;s2s8;s9s11;s1;s2;s5;s5;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1396.inp" -scrdir="/scratch/" chk=000156374-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000156374 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 16 16 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000368 0.000071 0.029162 0.009084 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.894456e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 882.0406003998 166 388 166 51 51 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 27 27 27 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,9,12,5,7,10,4,6,11,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OON2C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s4;s3s6;s2s8;s9s11;s1;s2;s5;s5;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.909579 0.000000 4.163327 6.198930 0.000000 3.746341 4.258033 2.942187 0.000000 4.948457 5.776988 2.560432 1.521640 0.000000 2.437434 3.770853 2.482789 1.427289 2.513820 0.000000 5.037688 6.489152 1.495020 2.529319 1.547375 2.839396 0.000000 1.412811 2.483259 3.741533 2.465810 3.830668 1.420477 4.232607 0.000000 4.244529 3.729860 4.342047 1.409480 2.582465 2.451132 3.808597 2.832005 0.000000 2.873024 5.015662 1.313070 2.502220 2.828053 1.482918 2.391542 2.532689 3.795900 0.000000 2.474062 1.415051 4.933626 2.843644 4.362203 2.462697 5.112974 1.424637 2.452131 3.832144 0.000000 3.752319 2.426320 5.163303 2.451274 3.870754 2.830554 4.932870 2.450573 1.414729 4.312922 1.410356 0.000000 1.483481 3.105361 5.056354 4.717151 5.948220 3.505008 5.890061 2.441568 5.064049 3.889678 3.103885 4.401902 0.000000 3.112796 1.482343 6.757668 5.077380 6.533744 4.423700 7.245934 3.114622 4.697740 5.490608 2.440194 3.492449 3.519484 0.000000 5.301637 6.180655 2.901493 2.152463 1.110613 2.982417 2.174048 4.254826 3.104121 3.161677 4.796108 4.331981 6.481789 6.725531 0.000000 5.839428 6.302210 3.497818 2.179112 1.105373 3.418015 2.192436 4.622255 2.743552 3.863994 4.913570 4.144459 6.731100 7.186528 1.779968 0.000000 6.030059 7.547670 2.107320 3.481873 2.193075 3.864720 1.103984 5.275832 4.706183 3.249313 6.160676 5.916259 6.920848 8.248583 2.453345 2.583782 0.000000 5.249177 6.582744 2.105506 2.891243 2.196193 3.199117 1.111425 4.452597 3.993415 2.884273 5.257005 5.054641 5.845248 7.512176 3.094320 2.485006 1.778955 0.000000 5.340464 4.602175 5.008430 2.173512 2.812869 3.445829 4.187558 3.927921 1.095937 4.673495 3.441288 2.177178 6.127741 5.579569 3.272915 2.551270 4.930806 4.334222 0.000000 2.526154 5.140031 2.061305 3.470376 3.903719 2.215747 3.394651 2.755080 4.657272 1.097416 4.169163 4.934245 3.514924 5.399308 4.120033 4.955356 4.140257 3.841032 5.611337 0.000000 4.624683 2.612883 6.240252 3.450947 4.771549 3.925044 5.920342 3.431479 2.194653 5.407517 2.154400 1.094743 5.121755 3.669044 5.199043 4.876881 6.872683 5.991403 2.529546 6.009018 0.000000 2.130930 3.775657 4.684350 4.621228 5.715298 3.478610 5.455276 2.756041 5.081230 3.700807 3.524752 4.624998 1.106101 4.461736 6.388862 6.435167 6.477068 5.234515 6.095858 3.442008 5.396759 0.000000 2.067817 3.896080 5.620493 5.644417 6.803404 4.337044 6.633297 3.331598 6.075294 4.469854 4.056221 5.408624 1.100428 3.965393 7.255825 7.655121 7.607142 6.640498 7.154501 3.846232 6.111824 1.807086 0.000000 2.140787 2.414753 5.855461 4.991543 6.362151 3.980656 6.508489 2.717495 5.029141 4.675441 2.833731 4.111128 1.104552 2.975278 6.926395 7.037959 7.581855 6.415876 6.041042 4.451470 4.627024 1.811310 1.814235 0.000000 3.772359 2.132339 6.972978 5.080485 6.466696 4.634494 7.358127 3.524080 4.593934 5.759639 2.750097 3.465661 4.455539 1.106576 6.509726 7.081023 8.298784 7.740271 5.361743 5.763046 3.534824 5.357290 4.925138 4.006314 0.000000 3.913969 2.067275 7.757371 6.089306 7.570843 5.434272 8.259666 4.072521 5.622113 6.479692 3.332052 4.321711 3.978664 1.100588 7.803688 8.184793 9.283380 8.458337 6.456277 6.328744 4.306497 4.943269 4.282797 3.237653 1.806801 0.000000 2.432955 2.143323 6.272082 5.061561 6.439065 4.148402 6.967876 2.856914 4.989362 4.967612 2.725169 3.979214 2.979027 1.104822 6.585495 7.225090 7.942215 7.290483 5.971352 4.686745 4.404761 4.014858 3.224215 2.738369 1.809533 1.812925 0.000000 C11H13NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 178.12319999999994 AuxInfo=1/0/N:14,13,9,12,5,7,10,4,6,11,8,3,2,1/CRV:3.3,4.3,7.3,8.3,9.3,10.3,11.3,12.2/rA:27OON2C3CC3CC3C3C3C3C3CCHHHHHHHHHHHHH/rB:;;;s4;s4;s3s5;s1s6;s4;s3s6;s2s8;s9s11;s1;s2;s5;s5;s7;s7;s9;s10;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.2558505 0.5091263 0.3880776 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6105 NPrTT= 31209 LenC2= 5731 LenP2D= 19644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 3.54D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 163 163 163 163 163 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -631.131795365493 -631.173820710731 -0.042025345237 -631.252113948008 -0.078293237277 -630.971153794603 0.280960153405 -631.268714429098 -0.297560634495 -631.297966539451 -0.029252110354 -631.298416401660 -0.000449862209 -631.298452797401 -0.000036395741 -631.298456457339 -0.000003659938 -631.298595579966 -0.000139122627 -631.298595788354 -0.000000208388 -631.298595780092 0.000000008262 -631.298595863108 -0.000000083016 -631.298595870919 -0.000000007811 -631.298595871307 -0.000000000388 -631.298595871471 -0.000000000164 -631.298595871459 0.000000000013 -631.298595871 17 6.282318883916e+02 -3.236136389549e+03 1.094565304887e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98503111. IVT= 103872 IEndB= 103872 NGot= 2818572288 MDV= 2722397826 LenX= 2722397826 LenY= 2722369829 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571848 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407255. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 6.98D-15 1.19D-09 XBig12= 4.00D+02 1.30D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 6.98D-15 1.19D-09 XBig12= 1.59D+02 1.70D+00. 81 vectors produced by pass 2 Test12= 6.98D-15 1.19D-09 XBig12= 5.50D-01 5.86D-02. 81 vectors produced by pass 3 Test12= 6.98D-15 1.19D-09 XBig12= 2.41D-04 1.29D-03. 49 vectors produced by pass 4 Test12= 6.98D-15 1.19D-09 XBig12= 2.73D-08 1.49D-05. 4 vectors produced by pass 5 Test12= 6.98D-15 1.19D-09 XBig12= 3.01D-12 2.44D-07. 2 vectors produced by pass 6 Test12= 6.98D-15 1.19D-09 XBig12= 1.49D-15 3.31D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 379 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 184.168 0.083 137.598 -0.275 5.347 77.034 344.067 12.969 270.061 5.297 25.117 128.367 (Enter /mnt/data/applications/G09/g09/l716.exe) PT968.300S 2017-08-31T13:19:28.000+02:00 -18.78782 -18.78497 -13.98997 -9.96897 -9.96478 -9.94488 -9.94364 -9.93174 -9.92298 -9.91981 -9.91941 -9.91497 -9.91193 -9.90636 -0.96967 -0.94883 -0.84297 -0.78175 -0.71293 -0.69717 -0.67093 -0.63992 -0.61908 -0.57902 -0.57054 -0.53591 -0.48467 -0.47196 -0.45734 -0.44069 -0.42212 -0.41421 -0.41161 -0.40542 -0.39360 -0.38734 -0.38413 -0.36414 -0.35825 -0.34741 -0.33290 -0.32872 -0.31071 -0.30638 -0.29084 -0.27091 -0.25479 -0.22643 -0.20926 -0.20373 -0.18911 -0.07805 -0.04110 0.00199 0.02942 0.05135 0.08373 0.09877 0.10624 0.11310 0.11616 0.12310 0.12711 0.13962 0.15207 0.15528 0.15893 0.16347 0.16815 0.17132 0.17603 0.18251 0.18821 0.20278 0.20747 0.21945 0.22327 0.23707 0.24779 0.25304 0.25880 0.26419 0.26700 0.26929 0.29680 0.29797 0.30943 0.31304 0.33171 0.33836 0.35160 0.35606 0.36344 0.37569 0.38141 0.38863 0.39062 0.41460 0.41749 0.42382 0.44162 0.44814 0.45855 0.46620 0.48625 0.50208 0.52240 0.53104 0.55832 0.57026 0.58304 0.61767 0.62267 0.64726 0.67270 0.68391 0.70238 0.74272 0.77156 0.80424 0.82041 0.82505 0.84900 0.86441 0.88658 0.90787 0.91638 0.93111 0.94312 0.95257 0.97526 0.98301 1.01125 1.06143 1.08228 1.09400 1.10080 1.12139 1.12760 1.13494 1.15611 1.17452 1.19122 1.19494 1.21613 1.22360 1.27102 1.34062 1.41357 1.50123 1.71793 1.75301 22.28501 22.51042 22.53096 22.53911 22.58032 22.58367 22.61047 22.65228 22.67967 22.71568 22.79878 31.52843 41.54520 41.56245 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O N C C C C C C C C C C C H H H H H H H H H H H H H -0.304392 -0.301710 0.011596 0.428964 -0.565950 0.157513 -0.486143 0.069482 -0.452735 -0.440389 0.196696 -0.350578 -0.528121 -0.528551 0.233363 0.221081 0.232889 0.223321 0.241737 0.267022 0.252105 0.227138 0.231933 0.256718 0.223116 0.230433 0.253465 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O N C C C C C C C C C C C -0.304392 -0.301710 0.011596 0.428964 -0.111505 0.157513 -0.029933 0.069482 -0.210998 -0.173367 0.196696 -0.098474 0.187667 0.178463 0.00000 -6.96357964e-01 -7.19019015e-01 -1.43290840e-01 1.84168179e+02 8.31748321e-02 1.37597755e+02 -2.75262918e-01 5.34692756e+00 7.70339585e+01 -7.9716 -0.0006 0.0003 0.0004 7.5411 11.8506 62.7091 79.6492 104.6290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 62.6589 79.6055 104.6214 121.6722 148.4507 159.9754 160.3272 178.2554 232.8018 261.5162 292.9689 343.3007 371.6223 402.1988 450.1302 472.3671 486.6124 525.6813 598.8246 606.1199 638.0438 691.4591 753.5365 779.3188 825.1241 832.6839 838.7855 894.7231 933.8887 939.9643 950.0941 983.1806 1001.1186 1051.2095 1059.8217 1112.7986 1113.9553 1142.5028 1153.2456 1156.7148 1173.5082 1205.2429 1215.4749 1232.5700 1259.6418 1306.7068 1334.7973 1347.5178 1374.1772 1404.5166 1425.1315 1439.0692 1448.5523 1454.1701 1457.9124 1460.3308 1467.5724 1477.2977 1486.5263 1567.5423 1589.8508 1603.2063 2958.0255 2965.8702 2973.5496 2976.3762 3043.0709 3053.2918 3070.8092 3074.8746 3116.6601 3122.3308 3124.3294 3132.0313 3163.3173 3.1325 3.8415 2.6403 2.7911 2.2570 1.1050 1.2721 3.2274 3.4836 5.6589 3.4302 4.7155 4.0829 3.5797 5.8889 4.9126 4.9469 3.4785 4.2729 4.7781 3.6472 5.3984 2.6080 3.3312 3.9392 1.9001 2.9650 4.3614 1.6816 4.1875 1.3610 5.8687 2.6630 2.5313 2.4944 1.2362 1.2391 1.4089 1.3834 1.5190 1.1935 2.5561 1.5992 1.8828 2.6080 1.4161 1.5794 1.5948 3.0723 2.6271 1.2765 1.3328 1.1847 1.1092 1.0623 1.0991 2.2439 1.0738 1.0530 6.8569 8.0968 6.9775 1.0696 1.0636 1.0310 1.0306 1.0942 1.0952 1.1034 1.1043 1.0905 1.1028 1.1031 1.0889 1.0956 0.0072 0.0143 0.0170 0.0243 0.0293 0.0167 0.0193 0.0604 0.1112 0.2280 0.1735 0.3274 0.3322 0.3412 0.7030 0.6458 0.6902 0.5664 0.9028 1.0342 0.8748 1.5207 0.8725 1.1920 1.5802 0.7762 1.2291 2.0571 0.8641 2.1799 0.7238 3.3424 1.5725 1.6481 1.6507 0.9019 0.9059 1.0835 1.0840 1.1975 0.9684 2.1877 1.3921 1.6853 2.4381 1.4246 1.6579 1.7062 3.4182 3.0534 1.5275 1.6263 1.4646 1.3819 1.3303 1.3810 2.8474 1.3807 1.3710 9.9270 12.0580 10.5665 5.5142 5.5121 5.3712 5.3793 5.9699 6.0158 6.1303 6.1517 6.2410 6.3344 6.3443 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