Gaussian 09 GINC-KIMIK2021 CBGUSER 000101186 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,6,9,11,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.1,15.1/rA:29OO1OO1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s1s2s7;s8;s3s4s6;s10;s10;s12;s13;s14s15;s6;s7;s7;s8;s8;s5;s5;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25808.inp" -scrdir="/scratch/" chk=000101186.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 000101186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 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 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 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 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 14 15 15 16 8 9 9 11 29 11 6 22 23 7 11 17 9 18 19 10 20 21 12 13 14 24 15 25 16 26 16 27 28 1.431 1.3634 1.2243 1.3592 0.9809 1.2246 1.4646 1.0193 1.0192 1.5281 1.5199 1.0952 1.5103 1.0965 1.0977 1.5005 1.0972 1.0973 1.3904 1.3904 1.3948 1.0866 1.3947 1.0866 1.3949 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 11 6 6 22 5 5 5 7 7 11 6 6 6 9 9 18 1 1 1 10 10 20 1 1 2 8 8 12 3 3 4 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 9 29 22 23 23 7 11 17 11 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 7 7 12 13 13 4 6 6 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 115.4875 111.8677 110.2306 109.926 106.6828 109.3784 106.7652 108.5562 110.4349 112.092 109.4528 111.112 111.6416 111.1053 108.2519 107.4752 107.0589 109.0485 109.703 109.7401 110.2096 110.2246 107.9025 126.1725 110.0269 123.7899 119.6767 119.6911 120.6322 122.577 111.998 125.4166 119.6841 120.9188 119.3969 119.6803 120.9287 119.3908 120.0048 120.0013 119.9939 120.0114 120.0035 119.9851 119.9872 120.0059 120.0068 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 29 29 22 22 22 23 23 23 5 5 5 11 11 11 17 17 17 5 5 7 7 17 17 6 6 18 18 19 19 1 1 20 20 21 21 8 8 13 13 8 8 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 27 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 8 8 8 9 9 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 10 20 21 2 7 4 6 7 11 17 7 11 17 9 18 19 9 18 19 9 18 19 3 4 3 4 3 4 1 2 1 2 1 2 12 13 12 13 12 13 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 28 179.9978 59.2113 -59.1744 0.007 -178.8299 -0.4678 -179.4622 -59.365 60.1401 178.0456 -176.6892 -57.1841 60.7214 179.8617 -59.1819 60.2531 62.645 -176.3986 -56.9636 -59.6846 61.2718 -179.2932 145.8144 -33.1458 -95.3662 85.6736 28.4993 -150.4608 63.1455 -115.7247 -59.7843 121.3455 -175.1038 6.026 -90.0147 90.0013 30.4611 -149.5228 149.4544 -30.5295 -179.9903 0.1691 -0.0065 -179.8471 -179.9996 -0.1478 0.0166 179.8684 -0.005 -179.9454 179.8381 -0.1024 -0.0151 179.9496 -179.8692 0.0955 0.0063 -179.9727 179.9468 -0.0323 0.0038 179.9828 -179.961 0.018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 150 174 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6704 LenP2D= 22131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.00D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00134 0.00201 0.00526 0.00706 0.01619 0.01735 0.02157 0.02157 0.02158 0.02161 0.02173 0.02195 0.02202 0.02228 0.02282 0.02721 0.02961 0.03749 0.04168 0.04600 0.05364 0.05617 0.05751 0.06198 0.06342 0.07403 0.08841 0.11017 0.13632 0.14361 0.15717 0.15928 0.15976 0.16000 0.16002 0.16010 0.16149 0.16640 0.17312 0.18980 0.20590 0.21996 0.22029 0.22328 0.22982 0.23631 0.24148 0.25205 0.25933 0.26217 0.27553 0.27920 0.29418 0.31244 0.32429 0.33954 0.34013 0.34091 0.34220 0.34335 0.34779 0.35229 0.35270 0.35281 0.35436 0.36163 0.37600 0.42327 0.42726 0.44494 0.44966 0.46291 0.46678 0.47281 0.48625 0.50289 0.51371 0.52147 0.92697 0.95894 RFO step: Lambda=-2.81080550D-08. 1 2 0.00058934 0.00000039 0.00000018 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.83434 2.64407 2.36498 2.65014 1.88349 2.36079 2.76688 1.93953 1.93529 2.96012 2.91360 2.08371 2.87104 2.08342 2.08472 2.85702 2.09001 2.08561 2.68189 2.67584 2.66720 2.07168 2.67202 2.07345 2.67550 2.07121 2.67039 2.07061 2.07082 2.04605 1.91572 1.97675 1.99217 1.95155 1.91199 1.96284 1.91264 1.89976 1.87819 1.89643 1.97933 1.84170 1.92156 1.91709 1.89595 1.90698 1.90333 1.87234 1.86308 1.96896 1.94833 1.90328 2.16430 1.91501 2.20383 2.10141 2.09961 2.08186 2.13596 1.95446 2.19265 2.09743 2.08548 2.10015 2.10350 2.08977 2.08991 2.10024 2.09104 2.09190 2.09451 2.09267 2.09599 2.08877 2.09767 2.09674 2.37163 0.23397 -1.80420 0.05056 -3.08213 -0.07466 3.05154 -1.28766 0.82738 2.93866 2.73551 -1.43263 0.67865 -3.00851 -0.90939 1.14638 1.12195 -3.06212 -1.00634 -0.93026 1.16886 -3.05855 2.65244 -0.50515 -1.50872 1.61688 0.53189 -2.62569 1.18963 -1.94280 -0.86616 2.28458 -2.95105 0.19970 -0.96159 2.20675 1.11687 -1.99798 -3.01588 0.15245 -3.11257 0.04619 0.00256 -3.12187 3.10514 -0.03852 -0.01001 3.12951 0.00601 -3.13749 3.13029 -0.01321 0.00891 -3.13953 -3.13062 0.00413 -0.00716 3.13862 3.13634 -0.00105 -0.00027 3.13713 -3.13500 0.00240 -0.00001 0.00007 -0.00007 0.00000 -0.00001 -0.00005 -0.00004 -0.00002 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 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 0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00017 0.00019 -0.00011 -0.00004 -0.00004 -0.00007 -0.00008 -0.00001 -0.00001 0.00020 0.00002 -0.00002 -0.00006 -0.00003 -0.00001 0.00010 -0.00001 0.00000 -0.00004 -0.00003 0.00003 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00009 0.00012 0.00008 -0.00002 -0.00002 -0.00003 -0.00001 -0.00004 0.00003 0.00008 -0.00008 0.00002 -0.00017 0.00010 0.00012 0.00001 -0.00003 0.00013 0.00008 -0.00006 -0.00006 -0.00004 -0.00003 -0.00005 0.00008 -0.00010 0.00008 0.00002 0.00003 0.00001 -0.00004 0.00000 0.00007 -0.00007 -0.00002 0.00002 0.00000 -0.00002 0.00000 0.00002 0.00001 0.00003 -0.00003 0.00001 0.00002 -0.00003 -0.00049 -0.00047 -0.00053 -0.00004 0.00015 0.00003 0.00000 -0.00008 -0.00017 -0.00010 -0.00024 -0.00033 -0.00026 -0.00028 -0.00019 -0.00025 -0.00020 -0.00011 -0.00017 -0.00029 -0.00020 -0.00026 -0.00043 -0.00046 -0.00051 -0.00054 -0.00045 -0.00048 0.00087 0.00106 0.00083 0.00103 0.00068 0.00088 -0.00001 -0.00015 0.00008 -0.00005 -0.00006 -0.00020 -0.00019 -0.00027 -0.00006 -0.00014 0.00020 0.00021 0.00007 0.00008 -0.00001 -0.00002 0.00007 0.00006 -0.00002 -0.00001 -0.00003 -0.00002 0.00006 0.00005 0.00007 0.00006 -0.00004 -0.00004 -0.00005 -0.00004 0.00005 0.00007 -0.00001 0.00002 0.00001 -0.00001 -0.00007 -0.00003 -0.00002 -0.00006 0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00006 0.00001 0.00000 0.00003 0.00008 -0.00004 0.00003 -0.00003 0.00002 0.00005 -0.00003 -0.00003 0.00005 -0.00004 -0.00004 0.00003 0.00003 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 -0.00005 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00017 -0.00017 -0.00017 -0.00004 0.00002 -0.00006 0.00001 0.00018 0.00020 0.00016 0.00004 0.00006 0.00002 -0.00028 -0.00031 -0.00026 -0.00031 -0.00034 -0.00029 -0.00031 -0.00034 -0.00030 -0.00029 -0.00021 -0.00030 -0.00022 -0.00025 -0.00017 0.00043 0.00049 0.00041 0.00047 0.00038 0.00044 0.00001 0.00005 0.00002 0.00006 0.00003 0.00006 0.00005 0.00005 0.00002 0.00001 -0.00003 -0.00004 0.00000 -0.00001 -0.00003 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00012 0.00025 -0.00012 -0.00002 -0.00003 -0.00008 -0.00015 -0.00004 -0.00003 0.00013 0.00008 -0.00002 -0.00006 -0.00004 0.00000 0.00010 -0.00002 0.00000 -0.00002 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 0.00011 0.00011 0.00011 0.00006 -0.00005 0.00000 -0.00004 -0.00002 0.00007 0.00005 -0.00011 0.00007 -0.00021 0.00006 0.00015 0.00004 0.00000 0.00012 0.00006 -0.00007 -0.00007 -0.00003 0.00000 -0.00011 0.00010 -0.00010 0.00007 0.00002 0.00003 -0.00002 -0.00001 0.00000 0.00005 -0.00005 -0.00001 0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00002 -0.00065 -0.00064 -0.00070 -0.00008 0.00017 -0.00004 0.00001 0.00009 0.00003 0.00006 -0.00020 -0.00027 -0.00024 -0.00056 -0.00050 -0.00052 -0.00051 -0.00045 -0.00047 -0.00060 -0.00054 -0.00056 -0.00072 -0.00068 -0.00081 -0.00076 -0.00070 -0.00065 0.00129 0.00155 0.00123 0.00149 0.00106 0.00132 0.00000 -0.00010 0.00011 0.00001 -0.00004 -0.00013 -0.00014 -0.00022 -0.00004 -0.00012 0.00017 0.00017 0.00008 0.00007 -0.00004 0.00000 0.00005 0.00009 -0.00004 -0.00002 -0.00003 -0.00002 0.00008 0.00008 0.00004 0.00004 -0.00004 -0.00004 -0.00005 -0.00005 2.83422 2.64433 2.36486 2.65013 1.88346 2.36071 2.76674 1.93949 1.93525 2.96025 2.91368 2.08369 2.87097 2.08338 2.08472 2.85712 2.08999 2.08561 2.68187 2.67581 2.66722 2.07167 2.67203 2.07344 2.67549 2.07120 2.67039 2.07061 2.07082 2.04609 1.91582 1.97686 1.99228 1.95161 1.91194 1.96284 1.91260 1.89974 1.87827 1.89648 1.97922 1.84177 1.92135 1.91716 1.89610 1.90701 1.90333 1.87246 1.86314 1.96888 1.94826 1.90325 2.16430 1.91491 2.20394 2.10131 2.09968 2.08189 2.13599 1.95444 2.19264 2.09743 2.08553 2.10010 2.10349 2.08979 2.08990 2.10023 2.09105 2.09191 2.09451 2.09269 2.09596 2.08877 2.09769 2.09672 2.37098 0.23333 -1.80490 0.05047 -3.08197 -0.07470 3.05155 -1.28757 0.82741 2.93872 2.73531 -1.43290 0.67841 -3.00906 -0.90989 1.14587 1.12145 -3.06256 -1.00681 -0.93085 1.16832 -3.05911 2.65171 -0.50582 -1.50953 1.61613 0.53119 -2.62634 1.19093 -1.94125 -0.86493 2.28608 -2.94998 0.20102 -0.96159 2.20665 1.11698 -1.99797 -3.01592 0.15232 -3.11270 0.04597 0.00252 -3.12199 3.10531 -0.03836 -0.00994 3.12958 0.00598 -3.13749 3.13034 -0.01313 0.00887 -3.13956 -3.13065 0.00411 -0.00709 3.13870 3.13638 -0.00102 -0.00031 3.13709 -3.13506 0.00234 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000073 0.000012 0.002509 0.000589 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.075154e-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 R29 1 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 12 12 13 13 14 14 15 15 16 8 9 9 11 29 11 6 22 23 7 11 17 9 18 19 10 20 21 12 13 14 24 15 25 16 26 16 27 28 1.4999 1.3992 1.2515 1.4024 0.9967 1.2493 1.4642 1.0264 1.0241 1.5664 1.5418 1.1027 1.5193 1.1025 1.1032 1.5119 1.106 1.1037 1.4192 1.416 1.4114 1.0963 1.414 1.0972 1.4158 1.096 1.4131 1.0957 1.0958 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 6 6 22 5 5 5 7 7 11 6 6 6 9 9 18 1 1 1 10 10 20 1 1 2 8 8 12 3 3 4 10 10 14 10 10 15 12 12 16 13 13 16 14 14 15 1 3 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 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 9 29 22 23 23 7 11 17 11 17 17 9 18 19 18 19 19 10 20 21 20 21 21 2 7 7 12 13 13 4 6 6 14 24 24 15 25 25 16 26 26 16 27 27 15 28 28 117.2298 109.7626 113.2594 114.143 111.8158 109.5491 112.4625 109.5864 108.848 107.6126 108.6576 113.4071 105.5219 110.0973 109.8414 108.6301 109.2616 109.0527 107.2772 106.7465 112.8129 111.6308 109.0499 124.0054 109.7222 126.2702 120.4018 120.2987 119.282 122.3815 111.9826 125.6294 120.174 119.4889 120.3297 120.5219 119.7348 119.7432 120.3349 119.808 119.857 120.0063 119.9013 120.0912 119.6776 120.1875 120.1345 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 29 29 22 22 22 23 23 23 5 5 5 11 11 11 17 17 17 5 5 7 7 17 17 6 6 18 18 19 19 1 1 20 20 21 21 8 8 13 13 8 8 12 12 10 10 24 24 10 10 25 25 12 12 26 26 13 13 27 1 1 1 1 1 3 3 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 8 8 8 9 9 11 11 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 10 20 21 2 7 4 6 7 11 17 7 11 17 9 18 19 9 18 19 9 18 19 3 4 3 4 3 4 1 2 1 2 1 2 12 13 12 13 12 13 14 24 14 24 15 25 15 25 16 26 16 26 16 27 16 27 15 28 15 28 14 28 14 135.8846 13.4054 -103.373 2.8967 -176.5931 -4.2779 174.8405 -73.7777 47.4054 168.3727 156.7331 -82.0838 38.8835 -172.3747 -52.1042 65.683 64.2833 -175.4463 -57.6591 -53.2997 66.9707 -175.242 151.9734 -28.9427 -86.4433 92.6406 30.475 -150.441 68.161 -111.3144 -49.6275 130.8971 -169.0825 11.442 -55.0949 126.4373 63.9922 -114.4756 -172.7974 8.7347 -178.3369 2.6467 0.1464 -178.8699 177.9112 -2.2073 -0.5737 179.3078 0.3446 -179.7651 179.3526 -0.757 0.5102 -179.882 -179.3712 0.2365 -0.4104 179.8299 179.6993 -0.0604 -0.0155 179.7443 -179.6225 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,6,9,11,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.1,15.1/rA:29OO1OO1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s1s2s7;s8;s3s4s6;s10;s10;s12;s13;s14s15;s6;s7;s7;s8;s8;s5;s5;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.308366 0.000000 3.357922 3.552772 0.000000 4.665214 4.130172 2.267001 0.000000 4.229681 4.673709 3.533894 2.766274 0.000000 2.900372 3.441384 2.388551 2.442740 1.464587 0.000000 2.355922 2.415948 3.246967 3.235035 2.442379 1.528082 0.000000 1.430962 2.718817 4.027699 5.657252 5.605556 4.214984 3.684984 0.000000 1.363444 1.224349 3.135033 3.863998 3.785582 2.505707 1.510296 2.363419 0.000000 2.387610 4.195052 4.827782 6.678888 6.310582 5.006821 4.728948 1.500502 3.647557 0.000000 3.568105 3.501920 1.359184 1.224567 2.395703 1.519922 2.503400 4.587350 2.990610 5.512499 0.000000 3.216167 5.024715 4.698386 6.794130 6.594922 5.311152 5.412100 2.500143 4.451188 1.390429 5.616193 0.000000 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0.000000 2.076128 2.686586 3.584914 5.367158 5.833686 4.376570 4.023288 1.097245 2.642144 2.143123 4.372872 2.640002 3.355454 4.009840 4.513030 4.772767 4.118694 4.548474 4.691429 0.000000 2.076599 2.686480 4.878222 6.275464 6.218647 4.881368 4.036515 1.097257 2.642451 2.143322 5.299644 3.355251 2.640836 4.513128 4.010497 4.773163 4.694354 4.200009 4.668541 1.774291 0.000000 4.764514 4.731658 3.909849 2.538739 1.019311 2.053407 2.643676 6.119988 4.045801 6.992238 2.594979 7.357067 7.751722 8.409469 8.756607 9.055204 2.944035 3.004094 2.479006 6.287333 6.626944 0.000000 4.855433 5.421366 3.577538 2.830332 1.019163 2.049663 3.336360 6.166805 4.542293 6.752752 2.566842 6.838572 7.570798 7.730716 8.385166 8.457994 2.385481 3.664526 3.635928 6.304445 6.892272 1.635279 0.000000 3.312246 4.852709 3.954754 6.160778 6.319962 5.003600 5.294411 2.717175 4.358195 2.160237 5.035526 1.086606 3.404667 2.148066 3.876122 3.396594 4.268642 5.704027 6.200130 2.453566 3.696886 7.044902 6.468799 0.000000 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3.913661 1.419197 4.602527 0.000000 3.597140 5.309693 5.732313 7.818554 7.332479 6.131993 5.938959 2.539860 4.864798 1.415995 6.599896 2.446418 0.000000 4.320147 5.798963 4.486033 6.710619 6.712345 5.557098 6.053241 3.839743 5.293998 2.453536 5.587844 1.411421 2.821232 0.000000 4.768741 6.519784 6.360872 8.536773 8.078697 6.939577 7.000577 3.841514 6.035892 2.457243 7.325139 2.828343 1.413973 2.445930 0.000000 5.063164 6.728189 5.840833 8.053453 7.806516 6.695356 7.052187 4.351313 6.217007 2.839824 6.893330 2.452579 2.448403 1.415813 1.413110 0.000000 2.666928 3.832946 2.508946 3.293096 2.107622 1.102651 2.171353 3.934579 2.750484 4.128703 2.163507 3.709191 5.306937 4.644950 6.004882 5.726127 0.000000 2.576248 3.225052 4.144173 4.244495 2.600139 2.143243 1.102496 4.036198 2.158885 4.946001 3.451852 5.199612 6.000868 6.405957 7.078642 7.256844 2.485548 0.000000 3.320432 2.620352 3.632776 3.150502 2.780496 2.204153 1.103187 4.603136 2.143855 5.649386 2.748850 5.716570 6.900956 7.000441 8.001923 8.047887 3.089084 1.798601 0.000000 2.111430 2.302298 4.006952 5.786575 6.048957 4.644888 3.975829 1.105984 2.490120 2.192162 4.764617 2.917690 3.258245 4.234974 4.478523 4.873351 4.373861 4.450839 4.588052 0.000000 2.102761 3.329111 5.219986 6.858607 6.354714 5.138902 4.313310 1.103658 3.052078 2.175769 5.741986 3.463510 2.645922 4.627558 4.056970 4.868318 4.705889 4.336867 5.078332 1.799464 0.000000 4.954133 5.024918 4.029391 2.635407 1.026355 2.093817 2.831932 6.383273 4.257009 6.951066 2.673054 6.585172 8.177082 7.542872 8.972301 8.692126 2.983439 3.079972 2.724439 6.582109 7.016471 0.000000 4.849882 5.610610 3.980086 3.325169 1.024110 2.102193 3.373649 6.230285 4.614289 6.450626 2.940782 5.936123 7.555577 6.659030 8.142578 7.743001 2.348556 3.436686 3.782230 6.633759 6.909962 1.698068 0.000000 2.795389 3.829143 2.456813 4.720548 5.059318 3.724389 4.137753 2.746788 3.374893 2.178923 3.585423 1.096286 3.438421 2.180979 3.924559 3.447293 3.055907 4.721156 4.975119 2.889404 3.813220 5.758100 5.232170 0.000000 3.874218 5.514983 6.490702 8.467523 7.836191 6.670202 6.247112 2.746022 5.126443 2.179477 7.256553 3.441528 1.097221 3.918415 2.177750 3.440751 5.915618 6.190713 7.168223 3.479535 2.388876 8.660378 8.141423 4.345366 0.000000 5.016116 6.326384 4.410914 6.560711 6.775927 5.703212 6.436862 4.717306 5.830419 3.445290 5.540621 2.175177 3.917260 1.096038 3.438973 2.179655 4.824311 6.873105 7.334961 5.007414 5.594684 7.567105 6.605224 2.509890 5.014430 0.000000 5.689224 7.466623 7.454221 9.616494 9.042959 7.948734 7.959456 4.716532 6.991530 3.447640 8.397831 3.924055 2.178214 3.440691 1.095720 2.179478 6.998220 7.956099 8.968618 5.367704 4.739047 9.957564 9.088797 5.020253 2.504548 4.346610 0.000000 6.125171 7.788162 6.654490 8.844326 8.608221 7.567701 8.040458 5.447104 7.268331 3.935654 7.720757 3.445229 3.442275 2.183037 2.180033 1.095831 6.570415 8.237253 9.041725 5.947415 5.944243 9.506125 8.446103 4.352736 4.346372 2.512482 2.512622 0.000000 4.333947 3.849386 0.996698 2.412442 4.433179 3.310821 4.003680 4.842259 3.809818 4.990832 1.976197 4.109329 6.361042 4.941740 6.929568 6.326066 3.485717 5.011605 4.242337 4.480782 5.897845 4.623989 4.714501 3.022339 7.143939 4.740724 8.023866 7.081947 0.000000 0.9100514 0.2767385 0.2467584 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= 180 180 180 180 180 MxSgAt= 29 MxSgA2= 29. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7503 NPrTT= 38601 LenC2= 6766 LenP2D= 22377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.02D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.278329204505 -781.202052903984 0.076276300522 -781.494557562655 -0.292504658672 -781.487303349023 0.007254213632 -781.598219284987 -0.110915935964 -781.636681298448 -0.038462013461 -781.637020721229 -0.000339422781 -781.637226942742 -0.000206221513 -781.637241561403 -0.000014618662 -781.637399654180 -0.000158092777 -781.637397936017 0.000001718163 -781.637400208712 -0.000002272695 -781.637400188271 0.000000020441 -781.637400241036 -0.000000052765 -781.637400245562 -0.000000004526 -781.637400245602 -0.000000000040 -781.637400245633 -0.000000000031 -781.637400245597 0.000000000036 -781.637400246 18 7.790784644502e+02 -3.967569297526e+03 1.337114006072e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.94844849e-01 -7.67602974e-01 5.04145299e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 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 -0.003360613 -0.008485631 -0.019132288 0.000890858 0.024280850 0.035577466 0.027741293 -0.007586064 0.008226844 -0.041811581 0.001460115 0.009372445 0.001142920 0.000284521 -0.013532496 -0.010697313 -0.006082455 -0.010408098 0.004493206 0.008283503 0.001560010 0.026664796 0.003327050 0.020304240 -0.020083173 -0.012400226 -0.028400843 -0.020071438 0.010923873 0.006142184 0.022998522 0.006853075 -0.006230855 -0.000350110 -0.011782451 0.005613579 0.006639538 0.008124076 -0.007413266 0.001480019 -0.011864946 0.003881501 0.007962079 0.006110824 -0.007958100 0.010499733 -0.006113459 -0.003856095 0.005958401 0.002142419 0.001337518 0.001080259 -0.005917312 -0.007197925 -0.004756496 -0.000321321 0.001773175 -0.004097731 -0.000233213 0.005039304 -0.001689683 0.006274295 0.001086420 -0.008062536 0.007430087 -0.000444015 -0.000179673 -0.010391545 -0.005981540 -0.005467519 -0.001340133 0.003844335 -0.002685570 0.006183574 -0.000944682 0.001362307 -0.006196241 0.002057729 0.004451667 0.002935202 -0.003855984 0.005673857 -0.003147852 -0.001877819 -0.005726020 -0.002750614 0.011417258 0.041811581 0.011228688 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -781.655693461665 -781.655792854276 -0.000099392611 -781.655791931104 0.000000923172 -781.655793397104 -0.000001466000 -781.655868834365 -0.000075437261 -781.655868964777 -0.000000130412 -781.655868997728 -0.000000032951 -781.655869120154 -0.000000122426 -781.655869144209 -0.000000024055 -781.655869145129 -0.000000000919 -781.655869145152 -0.000000000024 -781.655869145164 -0.000000000012 -781.655869145 12 7.779882442134e+02 -3.965768890740e+03 1.337035813286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 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 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3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13243 0.85925 0.95242 0.90344 0.97294 1.24431 1.19008 0.14858 0.47073 0.39324 1.13254 0.85914 0.97750 0.85322 1.29967 1.02508 1.04961 0.45038 0.36182 0.23155 1.13237 0.85937 0.95209 0.89397 1.15226 1.23110 1.06140 0.38656 0.47487 0.28104 1.13255 0.85914 0.97912 0.84660 1.09849 1.05692 1.21759 0.26717 0.36670 0.39821 1.15928 0.83118 0.83188 0.76733 0.93387 1.10123 1.05080 0.15941 0.37284 0.35092 1.17435 0.81415 0.73302 0.58810 0.91501 0.85716 0.82344 0.14231 0.09019 0.07259 1.17426 0.81409 0.72828 0.67392 0.89956 0.84887 0.93455 0.17226 0.08270 0.17040 1.17438 0.81407 0.74230 0.69803 0.75457 0.93142 0.91454 0.06202 0.17304 0.17353 1.17467 0.81393 0.80952 0.25428 0.83246 0.74246 0.85123 0.03041 0.14583 0.06303 1.17439 0.81404 0.75813 0.37949 0.89740 0.90583 0.78635 -0.15620 -0.23059 0.17000 1.17475 0.81385 0.81538 0.25599 0.79713 0.75222 0.85614 0.07291 0.16476 0.12546 1.17439 0.81397 0.75219 0.58042 0.93692 0.90978 0.76510 0.19798 0.03452 0.23758 1.17440 0.81407 0.75268 0.55211 0.90387 0.93376 0.77204 0.08701 0.20943 0.24114 1.17442 0.81414 0.75620 0.51815 0.90047 0.93678 0.76614 -0.02015 0.15113 0.22614 1.17442 0.81416 0.75600 0.51967 0.92131 0.91185 0.77012 0.14758 -0.03334 0.23738 1.17443 0.81417 0.75631 0.52973 0.91189 0.92167 0.76654 0.08254 0.05797 0.22398 0.51021 0.20337 0.50326 0.22800 0.50732 0.25071 0.50481 0.24144 0.51464 0.25865 0.49640 0.21536 0.50012 0.21565 0.51179 0.20562 0.51604 0.25178 0.51614 0.25807 0.51597 0.25601 0.51581 0.25470 0.47005 0.14637 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 -0.267419 -0.240517 -0.425037 -0.222489 -0.558740 -0.210318 -0.498893 -0.437912 0.282188 0.501170 0.171409 -0.402841 -0.440523 -0.223434 -0.219143 -0.239224 0.286413 0.268735 0.241967 0.253753 0.226710 0.288242 0.284236 0.282596 0.232187 0.225790 0.228020 0.229490 0.383584 0.00000 7.69847908e-01 -6.10947534e-01 -4.43301079e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9568 -1.5529 -1.1268 2.7404 -92.2439 -86.3511 -97.2566 2.6915 4.5022 -2.6487 -0.2934 5.5994 -5.3060 2.6915 4.5022 -2.6487 64.5842 -0.9645 13.3870 21.9347 14.2462 -42.9178 -4.8548 -20.9744 -11.5065 -5.5589 -4175.0125 -1013.0912 -507.8333 -183.4520 5.8605 -73.0449 -38.3086 -48.8318 -31.1829 -866.8701 -874.0120 -240.8835 42.9730 33.7928 32.9819 0 -781.6558691 9.187E-9 2.338E-5 -0.2181272,4.16303,-3.9449028,2.0010622,3.347293,-1.9692578 C01 [X(C11H13N1O4)] 0.7698479 -0.6109475 -0.4433011 @ 0.000073573 -0.000016360 -0.000027331 0.000009856 -0.000028055 -0.000069839 -0.000008261 -0.000004241 0.000012936 0.000050223 0.000016582 -0.000013060 0.000019515 -0.000013390 0.000035971 -0.000012684 -0.000008554 -0.000035779 0.000011316 0.000017180 -0.000007527 -0.000045225 0.000007814 -0.000011355 -0.000084461 0.000040278 0.000095332 0.000035472 -0.000004786 -0.000008803 -0.000055867 -0.000030044 0.000027699 -0.000012759 0.000011428 -0.000001914 -0.000017349 0.000005558 0.000006245 0.000004048 -0.000001587 0.000006426 0.000003921 -0.000002347 -0.000000406 0.000000269 0.000004965 0.000004135 -0.000005176 -0.000006301 -0.000004766 0.000000260 -0.000001120 0.000003468 -0.000007287 -0.000009571 -0.000012439 0.000007931 0.000005699 -0.000005642 0.000002764 0.000000378 0.000002671 0.000015190 -0.000005125 -0.000011453 -0.000002707 0.000006172 0.000004025 0.000004004 0.000001861 0.000004400 0.000000944 -0.000001530 -0.000000322 0.000002529 0.000004505 0.000004724 -0.000000612 0.000000624 0.000002734 0.000001435 0.000004819 0.000003993 0.000009137 0.000005150 -0.000004123 210.1219999999999 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,6,9,11,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.1,15.1/rA:29OO1OO1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s1s2s7;s8;s3s4s6;s10;s10;s12;s13;s14s15;s6;s7;s7;s8;s8;s5;s5;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000101186 EM64L-G09RevD.01 24-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 210.1219999999999 0 1 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,6,9,11,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.1,15.1/rA:29OO1OO1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s1s2s7;s8;s3s4s6;s10;s10;s12;s13;s14s15;s6;s7;s7;s8;s8;s5;s5;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26937.inp" -scrdir="/scratch/" chk=000101186-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000101186 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 16 16 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 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 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 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| 0.000192 0.000038 0.101488 0.032003 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.153075e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1069.0889693947 186 436 186 59 59 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 29 29 29 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,6,9,11,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.1,15.1/rA:29OO1OO1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s1s2s7;s8;s3s4s6;s10;s10;s12;s13;s14s15;s6;s7;s7;s8;s8;s5;s5;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.341495 0.000000 3.496375 3.405270 0.000000 4.909240 4.300812 2.324642 0.000000 4.280285 4.790642 3.677684 2.908680 0.000000 3.037135 3.527689 2.441851 2.486358 1.464172 0.000000 2.387606 2.474705 3.204512 3.327368 2.476365 1.566426 0.000000 1.499869 2.801721 4.180661 5.967126 5.718813 4.396804 3.792412 0.000000 1.399183 1.251494 3.085895 4.022021 3.838796 2.579297 1.519287 2.475436 0.000000 2.452717 4.069586 4.350242 6.432314 6.163964 4.872678 4.716345 1.511869 3.616460 0.000000 3.762406 3.563552 1.402396 1.249276 2.499208 1.541808 2.528106 4.829102 3.070196 5.228381 0.000000 2.986448 4.399058 3.543895 5.774520 5.801754 4.517214 4.794202 2.543918 3.913661 1.419197 4.602527 0.000000 3.597140 5.309693 5.732313 7.818553 7.332478 6.131992 5.938958 2.539860 4.864798 1.415995 6.599896 2.446418 0.000000 4.320147 5.798963 4.486033 6.710618 6.712344 5.557097 6.053241 3.839744 5.293998 2.453537 5.587844 1.411421 2.821231 0.000000 4.768742 6.519784 6.360872 8.536773 8.078697 6.939577 7.000578 3.841514 6.035892 2.457244 7.325140 2.828344 1.413973 2.445930 0.000000 5.063164 6.728189 5.840833 8.053452 7.806515 6.695355 7.052186 4.351314 6.217007 2.839824 6.893330 2.452579 2.448403 1.415813 1.413111 0.000000 2.666929 3.832946 2.508945 3.293096 2.107622 1.102651 2.171353 3.934579 2.750485 4.128703 2.163508 3.709190 5.306937 4.644949 6.004882 5.726127 0.000000 2.576248 3.225052 4.144173 4.244494 2.600138 2.143243 1.102496 4.036198 2.158886 4.946001 3.451852 5.199613 6.000868 6.405958 7.078643 7.256844 2.485548 0.000000 3.320432 2.620351 3.632776 3.150502 2.780496 2.204154 1.103188 4.603136 2.143855 5.649386 2.748850 5.716570 6.900956 7.000442 8.001924 8.047888 3.089085 1.798601 0.000000 2.111431 2.302298 4.006953 5.786575 6.048957 4.644888 3.975830 1.105984 2.490121 2.192162 4.764618 2.917690 3.258245 4.234974 4.478523 4.873351 4.373861 4.450840 4.588052 0.000000 2.102761 3.329111 5.219987 6.858606 6.354714 5.138902 4.313311 1.103658 3.052078 2.175769 5.741986 3.463510 2.645922 4.627558 4.056970 4.868319 4.705889 4.336868 5.078332 1.799464 0.000000 4.954133 5.024917 4.029391 2.635407 1.026355 2.093818 2.831931 6.383273 4.257009 6.951065 2.673053 6.585171 8.177081 7.542872 8.972302 8.692125 2.983440 3.079972 2.724440 6.582109 7.016471 0.000000 4.849883 5.610610 3.980086 3.325169 1.024110 2.102194 3.373649 6.230285 4.614289 6.450626 2.940782 5.936122 7.555577 6.659030 8.142579 7.743000 2.348556 3.436685 3.782230 6.633759 6.909963 1.698067 0.000000 2.795389 3.829142 2.456813 4.720547 5.059317 3.724389 4.137752 2.746788 3.374892 2.178924 3.585423 1.096286 3.438421 2.180980 3.924560 3.447293 3.055906 4.721156 4.975119 2.889403 3.813220 5.758100 5.232170 0.000000 3.874217 5.514983 6.490702 8.467522 7.836190 6.670202 6.247112 2.746022 5.126442 2.179477 7.256553 3.441528 1.097221 3.918415 2.177750 3.440751 5.915617 6.190714 7.168223 3.479535 2.388876 8.660378 8.141423 4.345365 0.000000 5.016115 6.326383 4.410914 6.560710 6.775926 5.703211 6.436861 4.717306 5.830419 3.445290 5.540621 2.175176 3.917260 1.096037 3.438974 2.179654 4.824310 6.873105 7.334961 5.007413 5.594684 7.567104 6.605224 2.509890 5.014429 0.000000 5.689225 7.466624 7.454222 9.616494 9.042959 7.948734 7.959456 4.716533 6.991531 3.447641 8.397831 3.924056 2.178214 3.440691 1.095720 2.179479 6.998221 7.956100 8.968619 5.367704 4.739047 9.957564 9.088798 5.020254 2.504549 4.346611 0.000000 6.125171 7.788162 6.654491 8.844326 8.608221 7.567701 8.040458 5.447105 7.268331 3.935655 7.720757 3.445230 3.442275 2.183037 2.180033 1.095831 6.570415 8.237254 9.041726 5.947415 5.944243 9.506125 8.446103 4.352737 4.346372 2.512482 2.512623 0.000000 4.333947 3.849386 0.996698 2.412441 4.433179 3.310821 4.003680 4.842260 3.809818 4.990832 1.976197 4.109328 6.361041 4.941740 6.929568 6.326065 3.485716 5.011605 4.242337 4.480782 5.897845 4.623988 4.714500 3.022338 7.143939 4.740724 8.023866 7.081947 0.000000 C11H13NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 210.1219999999999 AuxInfo=1/0/N:16,14,15,12,13,7,8,10,6,9,11,5,2,3,4,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,13.1,15.1/rA:29OO1OO1NCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s1s2s7;s8;s3s4s6;s10;s10;s12;s13;s14s15;s6;s7;s7;s8;s8;s5;s5;s12;s13;s14;s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9100514 0.2767386 0.2467584 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= 7503 NPrTT= 38601 LenC2= 6766 LenP2D= 22377. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.02D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 183 183 183 183 183 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -781.306761305812 -781.166354944431 0.140406361381 -781.484838172707 -0.318483228276 -781.516413626791 -0.031575454084 -781.647773673199 -0.131360046408 -781.655023756417 -0.007250083219 -781.655558611026 -0.000534854609 -781.655810560320 -0.000251949294 -781.655833216377 -0.000022656057 -781.655861458022 -0.000028241644 -781.655860498627 0.000000959394 -781.655861880918 -0.000001382291 -781.655861877903 0.000000003015 -781.655861935866 -0.000000057963 -781.655861939048 -0.000000003182 -781.655861939190 -0.000000000143 -781.655861939221 -0.000000000031 -781.655861939232 -0.000000000011 -781.655861939 18 7.779882605296e+02 -3.965769003193e+03 1.337035911330e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154626580. IVT= 124936 IEndB= 124936 NGot= 939524096 MDV= 788167025 LenX= 788167025 LenY= 788131988 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510275. 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 8.33D-15 1.11D-09 XBig12= 2.70D+02 7.03D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.33D-15 1.11D-09 XBig12= 1.02D+02 3.00D+00. 87 vectors produced by pass 2 Test12= 8.33D-15 1.11D-09 XBig12= 3.16D-01 5.51D-02. 87 vectors produced by pass 3 Test12= 8.33D-15 1.11D-09 XBig12= 1.57D-04 1.10D-03. 63 vectors produced by pass 4 Test12= 8.33D-15 1.11D-09 XBig12= 2.06D-08 1.31D-05. 6 vectors produced by pass 5 Test12= 8.33D-15 1.11D-09 XBig12= 1.91D-12 1.22D-07. 2 vectors produced by pass 6 Test12= 8.33D-15 1.11D-09 XBig12= 5.39D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 419 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 135.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 177.448 6.143 130.957 -9.943 1.705 97.342 301.399 9.442 239.773 -39.928 1.057 177.713 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1555.300S 2017-07-24T19:59:21.000+02:00 -18.82644 -18.80831 -18.78170 -18.76545 -13.99227 -10.04685 -10.03355 -9.96854 -9.95912 -9.92401 -9.92130 -9.91200 -9.91142 -9.91101 -9.91034 -9.90640 -1.03023 -1.00871 -0.95141 -0.93368 -0.83005 -0.78278 -0.72565 -0.70158 -0.67845 -0.64755 -0.62223 -0.55978 -0.55081 -0.53721 -0.50945 -0.48604 -0.46970 -0.46262 -0.44131 -0.43178 -0.42395 -0.41904 -0.41413 -0.40397 -0.39071 -0.38834 -0.37756 -0.37372 -0.36088 -0.35957 -0.33692 -0.33034 -0.32740 -0.31337 -0.30323 -0.29977 -0.28992 -0.26227 -0.24958 -0.23821 -0.23050 -0.22195 -0.20051 -0.06858 -0.05222 -0.04727 -0.04103 0.02415 0.04939 0.05829 0.09151 0.09563 0.09921 0.10591 0.11169 0.12647 0.13217 0.13743 0.14256 0.14830 0.15140 0.16288 0.16764 0.17084 0.18133 0.18943 0.19438 0.20506 0.21066 0.21652 0.23346 0.24655 0.25167 0.26264 0.27314 0.28125 0.29135 0.29848 0.30824 0.32301 0.33174 0.33881 0.34912 0.35497 0.35915 0.36306 0.37232 0.37889 0.38546 0.39317 0.39900 0.40662 0.41178 0.42427 0.42679 0.43054 0.44936 0.45730 0.46532 0.47272 0.48722 0.48972 0.50056 0.50962 0.52671 0.55485 0.58420 0.60051 0.61214 0.62365 0.63269 0.64922 0.65890 0.67233 0.69067 0.70932 0.72395 0.73147 0.77851 0.78785 0.80500 0.81513 0.82948 0.84319 0.85561 0.87660 0.89955 0.90981 0.91119 0.93683 0.94212 0.96707 0.97875 0.99605 1.00072 1.02613 1.06373 1.08226 1.11337 1.12675 1.14546 1.16789 1.19386 1.23747 1.26777 1.29148 1.34600 1.41054 1.43374 1.50708 1.60407 1.66158 1.71441 1.72757 22.30051 22.33949 22.44888 22.51638 22.55267 22.57939 22.59720 22.63368 22.65112 22.68405 22.77815 31.46641 41.44308 41.49568 41.52202 41.54426 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O 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 -0.267382 -0.240468 -0.425034 -0.222492 -0.558704 -0.210502 -0.498785 -0.437916 0.282042 0.501322 0.171463 -0.402963 -0.440542 -0.223387 -0.219152 -0.239267 0.286457 0.268726 0.241952 0.253778 0.226689 0.288237 0.284232 0.282613 0.232188 0.225768 0.228034 0.229507 0.383586 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 O O O O N C C C C C C C C C C C -0.267382 -0.240468 -0.041448 -0.222492 0.013765 0.075955 0.011893 0.042551 0.282042 0.501322 0.171463 -0.120350 -0.208354 0.002381 0.008882 -0.009760 0.00000 -7.23926232e-01 -6.80579968e-01 4.18624947e-01 1.77447813e+02 6.14264256e+00 1.30957255e+02 -9.94309810e+00 1.70484330e+00 9.73422205e+01 -5.8589 -4.1319 -0.0004 -0.0003 0.0007 12.7735 25.1426 29.4875 38.2052 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9849 29.4050 38.1710 44.4101 58.2397 69.5951 119.0490 172.4486 199.9509 216.7732 252.1822 263.0722 277.0277 307.9853 335.1545 404.2565 423.9786 454.1248 490.5364 574.0706 582.1007 593.9338 614.4821 621.0085 655.2564 688.9397 705.9687 719.7354 751.8627 768.5574 805.2437 825.6435 860.7424 917.1634 940.6603 964.4909 983.8494 985.6969 989.5403 996.2051 1008.1593 1028.3200 1035.7362 1091.2916 1100.7070 1135.8308 1173.3717 1188.9445 1192.6534 1209.9357 1217.7480 1229.1576 1247.1490 1305.0700 1314.7448 1325.1811 1353.2909 1378.9734 1387.6423 1442.5884 1448.5034 1479.2537 1488.7684 1595.8016 1617.3753 1642.8738 1652.1063 1661.4737 3007.6073 3035.7062 3067.9297 3075.1311 3112.3517 3118.2130 3125.3723 3137.7496 3147.7977 3163.5416 3456.9905 3494.2135 3583.2529 6.7336 5.5353 4.6963 5.1703 7.7227 5.6516 4.8592 5.1278 1.3253 4.6759 5.0891 3.8252 3.8405 2.2074 3.2088 2.8412 2.9008 4.9965 3.6160 4.2754 2.0250 3.3669 3.8974 2.4009 1.6609 5.3195 2.0225 3.3731 1.7189 3.6362 4.6596 3.9480 1.2552 1.5851 3.9248 2.0657 1.4214 3.3275 4.8358 1.6272 1.6440 2.1840 2.5087 1.5613 1.6220 3.2027 1.0537 1.5269 1.1367 1.2551 2.0552 1.8758 1.5498 1.5569 1.3367 1.3661 1.4389 1.3891 5.8463 2.1618 1.0896 1.1480 2.1323 6.0700 5.9239 8.9756 1.1342 7.2305 1.0578 1.0586 1.0860 1.1060 1.1049 1.0867 1.0869 1.0919 1.0965 1.1016 1.0454 1.0640 1.0973 0.0025 0.0028 0.0040 0.0060 0.0154 0.0161 0.0406 0.0898 0.0312 0.1295 0.1907 0.1560 0.1737 0.1234 0.2124 0.2736 0.3072 0.6071 0.5126 0.8302 0.4043 0.6998 0.8671 0.5455 0.4202 1.4876 0.5939 1.0295 0.5725 1.2655 1.7801 1.5857 0.5479 0.7856 2.0462 1.1322 0.8106 1.9048 2.7899 0.9515 0.9845 1.3607 1.5856 1.0955 1.1578 2.4344 0.8548 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