Gaussian 09 GINC-KIMIK2076 CBGUSER 000024154 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 166.06789999999995 0 1 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28459.inp" -scrdir="/scratch/" chk=000024154.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000024154 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 16 16 16 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 10 11 7 22 8 23 11 24 12 25 9 20 21 8 9 13 10 14 11 15 12 16 17 18 19 1.4324 1.4293 1.4251 0.9718 1.429 0.9719 1.4268 0.9722 1.4164 0.9724 1.466 1.0188 1.0195 1.5316 1.534 1.0981 1.5319 1.0952 1.5366 1.0974 1.5244 1.0979 1.0978 1.0947 1.0944 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 7 8 11 12 9 9 20 2 2 2 8 8 9 3 3 3 7 7 10 6 6 6 7 7 11 1 1 1 8 8 12 1 1 1 4 4 9 5 5 5 10 10 18 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 22 23 24 25 20 21 21 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 4 9 17 9 17 17 10 18 19 18 19 19 113.1897 107.6094 108.3606 107.0366 107.1741 109.8295 109.4667 106.1876 109.6196 109.7831 107.7046 110.8553 108.4985 110.3134 109.6377 109.0426 106.8242 109.8498 110.1326 111.2927 109.692 109.931 106.996 110.4886 109.8897 109.7783 109.8249 107.364 107.8455 112.3631 110.5668 108.7231 109.2802 110.6751 109.1237 108.4379 108.0978 111.1689 108.6209 107.2604 109.0145 111.4506 111.0642 109.3242 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 11 11 11 10 10 10 22 22 22 23 23 23 24 24 24 25 25 25 20 20 20 21 21 21 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 6 6 6 7 7 7 15 15 15 1 1 1 8 8 8 16 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 12 12 12 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 12 16 4 9 17 8 9 13 7 10 14 1 9 17 10 18 19 7 11 15 7 11 15 3 10 14 3 10 14 3 10 14 6 11 15 6 11 15 6 11 15 1 12 16 1 12 16 1 12 16 1 4 17 1 4 17 1 4 17 5 18 19 5 18 19 5 18 19 62.5559 -174.9994 -57.9995 179.8433 -60.8069 61.8341 172.8497 -65.1532 54.9854 70.9924 -49.3097 -169.6876 -83.9335 155.342 34.7164 179.716 -59.7009 58.5666 -65.2962 173.0205 53.8631 178.4861 56.8028 -62.3546 54.376 174.1855 -62.8898 -66.9775 52.8319 175.7567 171.7442 -68.4463 54.4784 66.3051 -172.3463 -51.0587 -172.4376 -51.089 70.1986 -52.2344 69.1142 -169.5983 62.8635 -56.5667 -178.2416 -57.3079 -176.7381 61.587 -179.5462 61.0236 -60.6513 175.0805 -65.0633 53.6384 53.8736 173.7299 -67.5684 -67.48 52.3762 171.0779 58.6762 -59.28 178.5569 179.5324 61.5761 -60.5869 -57.7475 -175.7038 62.1332 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 148 150 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4621 LenP2D= 16150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.87D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 148 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00117 0.00278 0.00585 0.00655 0.00735 0.00992 0.01301 0.01392 0.01468 0.02861 0.03279 0.03435 0.04358 0.04726 0.04887 0.04950 0.05158 0.05444 0.05743 0.05910 0.06155 0.06207 0.06486 0.06690 0.06965 0.08364 0.09103 0.10522 0.11243 0.11507 0.13480 0.13567 0.15891 0.15947 0.16016 0.16081 0.16401 0.16557 0.17015 0.18009 0.18509 0.18986 0.20053 0.21922 0.27276 0.28234 0.28692 0.29647 0.30231 0.32642 0.33917 0.33943 0.33993 0.34187 0.34242 0.34332 0.34623 0.37073 0.39240 0.41161 0.41632 0.42507 0.44107 0.44397 0.44569 0.52614 0.52912 0.52983 0.53023 RFO step: Lambda=-1.43872472D-07. 1 2 3 0.00173287 0.00000362 0.00000000 0.00000350 0.00000033 0.00000033 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 2.81671 2.79154 2.77256 1.87150 2.77161 1.87889 2.71093 1.87241 2.78023 1.86935 2.78839 1.93979 1.94127 2.92292 2.92666 2.10513 2.92760 2.08526 2.90628 2.10671 2.87883 2.10091 2.10918 2.09243 2.09717 1.93193 1.88722 1.86942 1.90625 1.91173 1.95842 1.94990 1.93381 1.90320 1.94567 1.91692 1.94767 1.87933 1.86961 1.99019 1.91411 1.82951 1.88489 1.90120 1.94462 1.92336 1.91464 1.97774 1.87875 1.89963 1.86643 1.86726 1.87608 1.91459 1.98649 1.92788 1.89017 1.88106 1.92572 1.89005 1.88636 1.95036 1.92991 1.86110 1.95352 1.93521 1.91022 1.90614 1.89699 1.14805 -2.99512 -0.94353 3.09498 -1.13218 0.98226 2.68937 -1.43560 0.63381 1.25500 -0.86103 -2.95053 -0.99352 -3.07478 1.08106 -2.91356 -0.82510 1.29639 -1.22845 2.98920 0.90483 2.87070 0.80517 -1.27921 1.04478 -3.10625 -0.99172 -1.11226 1.01991 3.13443 3.12389 -1.02713 1.08739 1.09564 -3.10011 -1.08308 -3.05475 -0.96732 1.04971 -1.00186 1.08558 3.10261 1.10975 -0.95984 -3.09040 -1.06855 -3.13813 1.01449 3.12734 1.05775 -1.07282 3.09281 -1.13762 1.00228 0.99983 3.05259 -1.09070 -1.03898 1.01377 -3.12952 1.47409 -0.64218 -2.71698 -2.74456 1.42235 -0.65244 -0.59331 -2.70958 1.49881 0.00002 0.00005 0.00000 -0.00003 -0.00003 -0.00001 -0.00007 -0.00002 -0.00005 -0.00003 -0.00008 -0.00002 -0.00004 0.00004 0.00001 -0.00001 -0.00005 -0.00001 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00004 -0.00003 -0.00002 0.00003 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00004 0.00003 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00003 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00030 0.00035 0.00021 -0.00010 -0.00013 -0.00003 -0.00032 -0.00005 -0.00019 -0.00013 -0.00051 -0.00014 -0.00022 0.00014 -0.00010 -0.00004 -0.00004 -0.00004 0.00015 0.00003 -0.00008 -0.00007 -0.00006 -0.00002 0.00002 -0.00011 0.00032 -0.00023 0.00024 0.00020 0.00043 0.00063 0.00044 -0.00028 0.00007 -0.00014 0.00001 0.00007 0.00027 -0.00019 -0.00013 0.00010 0.00006 -0.00010 0.00028 0.00012 0.00001 0.00006 0.00014 -0.00014 -0.00020 -0.00035 0.00007 -0.00021 0.00020 0.00027 0.00000 -0.00004 -0.00013 -0.00019 0.00029 0.00012 -0.00006 0.00017 0.00008 -0.00021 0.00011 -0.00001 -0.00013 0.00051 0.00058 0.00051 -0.00045 -0.00020 -0.00047 -0.00198 -0.00211 -0.00182 0.00133 0.00148 0.00117 0.00111 0.00112 0.00093 0.00448 0.00477 0.00450 0.00402 0.00377 0.00398 0.00261 0.00236 0.00257 0.00025 -0.00001 0.00030 0.00034 0.00009 0.00040 -0.00003 -0.00029 0.00003 0.00042 0.00059 0.00036 0.00013 0.00029 0.00006 0.00038 0.00054 0.00031 -0.00070 -0.00066 -0.00101 -0.00041 -0.00038 -0.00073 -0.00049 -0.00046 -0.00081 0.00002 0.00007 0.00037 -0.00021 -0.00016 0.00014 -0.00002 0.00003 0.00033 -0.00143 -0.00169 -0.00159 -0.00171 -0.00196 -0.00186 -0.00122 -0.00147 -0.00137 -0.00006 0.00006 0.00000 -0.00001 0.00001 0.00003 -0.00009 -0.00002 -0.00003 0.00001 -0.00007 0.00000 0.00002 0.00009 0.00004 -0.00001 -0.00013 0.00001 -0.00013 0.00004 0.00003 0.00002 0.00003 0.00002 -0.00001 -0.00008 0.00016 -0.00007 -0.00031 0.00013 -0.00014 0.00005 0.00010 0.00007 -0.00016 0.00007 -0.00013 0.00015 0.00002 -0.00012 -0.00001 0.00005 0.00011 0.00004 -0.00008 0.00003 -0.00023 0.00011 0.00005 -0.00017 0.00021 0.00000 -0.00009 0.00005 0.00003 0.00006 -0.00005 -0.00014 0.00019 0.00018 -0.00029 0.00003 0.00003 0.00004 0.00012 0.00005 -0.00009 -0.00015 0.00002 -0.00010 -0.00012 -0.00020 0.00048 0.00015 0.00042 -0.00210 -0.00234 -0.00237 0.00163 0.00158 0.00165 0.00025 0.00026 0.00039 0.00152 0.00150 0.00165 0.00136 0.00142 0.00125 0.00130 0.00136 0.00118 -0.00022 -0.00023 -0.00025 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00004 0.00054 0.00031 0.00049 0.00041 0.00018 0.00037 0.00054 0.00031 0.00049 -0.00024 -0.00014 -0.00015 -0.00016 -0.00006 -0.00007 -0.00023 -0.00013 -0.00014 -0.00018 -0.00041 -0.00054 -0.00011 -0.00035 -0.00048 -0.00005 -0.00028 -0.00042 0.00006 -0.00006 0.00006 0.00001 -0.00011 0.00001 0.00007 -0.00005 0.00007 0.00024 0.00041 0.00021 -0.00011 -0.00012 0.00001 -0.00041 -0.00007 -0.00022 -0.00012 -0.00058 -0.00014 -0.00019 0.00023 -0.00007 -0.00005 -0.00017 -0.00003 0.00002 0.00007 -0.00005 -0.00006 -0.00003 0.00000 0.00001 -0.00018 0.00048 -0.00030 -0.00007 0.00033 0.00029 0.00067 0.00054 -0.00021 -0.00009 -0.00007 -0.00012 0.00022 0.00029 -0.00031 -0.00015 0.00015 0.00017 -0.00006 0.00019 0.00015 -0.00023 0.00017 0.00020 -0.00030 0.00001 -0.00036 -0.00003 -0.00016 0.00023 0.00033 -0.00004 -0.00018 0.00006 -0.00001 0.00000 0.00015 -0.00003 0.00021 0.00020 -0.00016 0.00002 -0.00015 -0.00012 0.00041 0.00047 0.00031 0.00002 -0.00005 -0.00005 -0.00408 -0.00445 -0.00419 0.00295 0.00306 0.00282 0.00135 0.00138 0.00132 0.00600 0.00627 0.00615 0.00538 0.00519 0.00522 0.00391 0.00371 0.00375 0.00003 -0.00024 0.00006 0.00038 0.00011 0.00041 -0.00004 -0.00031 -0.00001 0.00096 0.00090 0.00085 0.00054 0.00047 0.00042 0.00092 0.00085 0.00080 -0.00094 -0.00080 -0.00116 -0.00057 -0.00044 -0.00080 -0.00073 -0.00059 -0.00095 -0.00016 -0.00034 -0.00017 -0.00033 -0.00051 -0.00034 -0.00007 -0.00026 -0.00009 -0.00137 -0.00175 -0.00153 -0.00170 -0.00208 -0.00186 -0.00114 -0.00152 -0.00130 2.81695 2.79195 2.77276 1.87139 2.77149 1.87890 2.71052 1.87234 2.78001 1.86923 2.78781 1.93965 1.94108 2.92315 2.92659 2.10508 2.92743 2.08523 2.90630 2.10678 2.87878 2.10086 2.10915 2.09243 2.09718 1.93174 1.88769 1.86912 1.90618 1.91206 1.95871 1.95057 1.93436 1.90299 1.94558 1.91685 1.94755 1.87955 1.86990 1.98989 1.91396 1.82967 1.88506 1.90114 1.94481 1.92352 1.91441 1.97791 1.87895 1.89932 1.86643 1.86690 1.87605 1.91443 1.98672 1.92821 1.89013 1.88088 1.92579 1.89004 1.88636 1.95051 1.92988 1.86131 1.95372 1.93505 1.91024 1.90599 1.89687 1.14846 -2.99465 -0.94322 3.09500 -1.13224 0.98221 2.68528 -1.44005 0.62962 1.25795 -0.85797 -2.94772 -0.99217 -3.07340 1.08238 -2.90756 -0.81882 1.30254 -1.22306 2.99439 0.91005 2.87461 0.80888 -1.27546 1.04481 -3.10649 -0.99166 -1.11188 1.02001 3.13484 3.12385 -1.02745 1.08738 1.09660 -3.09921 -1.08224 -3.05422 -0.96685 1.05013 -1.00094 1.08643 3.10341 1.10881 -0.96064 -3.09157 -1.06912 -3.13857 1.01369 3.12661 1.05716 -1.07377 3.09265 -1.13796 1.00211 0.99950 3.05208 -1.09104 -1.03906 1.01352 -3.12960 1.47272 -0.64394 -2.71851 -2.74626 1.42027 -0.65430 -0.59445 -2.71110 1.49751 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000077 0.000018 0.008596 0.001733 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.781203e-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 1 1 2 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 10 11 7 22 8 23 11 24 12 25 9 20 21 8 9 13 10 14 11 15 12 16 17 18 19 1.4905 1.4772 1.4672 0.9904 1.4667 0.9943 1.4346 0.9908 1.4712 0.9892 1.4756 1.0265 1.0273 1.5467 1.5487 1.114 1.5492 1.1035 1.5379 1.1148 1.5234 1.1118 1.1161 1.1073 1.1098 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 7 8 11 12 9 9 20 2 2 2 8 8 9 3 3 3 7 7 10 6 6 6 7 7 11 1 1 1 8 8 12 1 1 1 4 4 9 5 5 5 10 10 18 1 2 3 4 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 22 23 24 25 20 21 21 8 9 13 9 13 13 7 10 14 10 14 14 7 11 15 11 15 15 8 12 16 12 16 16 4 9 17 9 17 17 10 18 19 18 19 19 110.6912 108.1296 107.11 109.2199 109.534 112.2094 111.721 110.7994 109.0456 111.4788 109.8312 111.5931 107.6777 107.1209 114.0296 109.6704 104.8234 107.9964 108.9307 111.4183 110.2007 109.7006 113.3159 107.6445 108.8406 106.9383 106.9861 107.4915 109.698 113.8172 110.4593 108.299 107.7769 110.3358 108.2918 108.0807 111.7473 110.5756 106.6333 111.9285 110.8796 109.4475 109.214 108.6896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 11 11 11 10 10 10 22 22 22 23 23 23 24 24 24 25 25 25 20 20 20 21 21 21 2 2 2 9 9 9 13 13 13 2 2 2 8 8 8 13 13 13 3 3 3 7 7 7 14 14 14 6 6 6 7 7 7 15 15 15 1 1 1 8 8 8 16 16 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 11 11 11 7 7 7 8 8 8 11 11 11 12 12 12 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 12 16 4 9 17 8 9 13 7 10 14 1 9 17 10 18 19 7 11 15 7 11 15 3 10 14 3 10 14 3 10 14 6 11 15 6 11 15 6 11 15 1 12 16 1 12 16 1 12 16 1 4 17 1 4 17 1 4 17 5 18 19 5 18 19 5 18 65.7786 -171.6076 -54.0603 177.3291 -64.8694 56.2794 154.0894 -82.2539 36.3145 71.9061 -49.3333 -169.0532 -56.9247 -176.1719 61.9401 -166.9346 -47.2747 74.2775 -70.3848 171.2687 51.8428 164.4793 46.1328 -73.2932 59.8614 -177.9748 -56.8214 -63.7275 58.4363 179.5897 178.9858 -58.8503 62.3031 62.7754 -177.6231 -62.0562 -175.0246 -55.4231 60.1438 -57.4021 62.1994 177.7663 63.5839 -54.9948 -177.0671 -61.2231 -179.8019 58.1258 179.1832 60.6044 -61.4679 177.2049 -65.1807 57.4262 57.286 174.9003 -62.4927 -59.5293 58.085 -179.3081 84.4591 -36.7943 -155.6713 -157.2518 81.4948 -37.3822 -33.9941 -155.2475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 166.06789999999995 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.141535 0.000000 2.854809 2.776806 0.000000 2.329217 4.814679 4.463861 0.000000 2.746345 6.117926 4.184061 4.814575 0.000000 3.717020 2.918512 4.346732 2.888977 6.321275 0.000000 2.869532 1.425148 2.420518 3.760059 4.895141 2.453133 0.000000 2.426265 2.417143 1.429018 4.178437 3.763321 3.806789 1.531577 0.000000 2.440243 2.421617 2.983369 2.404861 5.047781 1.465957 1.534040 2.524261 0.000000 1.432358 3.758880 2.411920 3.628631 2.389287 4.200528 2.507162 1.531916 2.895571 0.000000 1.429316 3.770974 3.491331 1.426751 4.041410 2.458811 2.522772 2.895102 1.536556 2.388921 0.000000 2.383004 4.950012 2.891463 4.703922 1.416364 5.673749 3.878792 2.539202 4.301651 1.524395 3.695217 0.000000 3.326110 2.046605 3.352680 4.155437 5.089392 2.651195 1.098062 2.149105 2.174526 2.796209 2.844796 4.212037 0.000000 3.382422 2.701724 2.036516 5.226238 4.108891 4.605856 2.167889 1.095157 3.475282 2.182792 3.887818 2.816542 2.447673 0.000000 2.759948 2.614314 2.750804 2.599515 5.378367 2.072178 2.168674 2.851003 1.097438 3.368181 2.169466 4.559220 3.074662 3.847903 0.000000 2.054496 4.105099 3.367493 3.913924 2.611089 4.299341 2.768565 2.175758 3.248616 1.097925 2.607626 2.145624 2.610100 2.535807 3.987488 0.000000 2.067921 4.173288 4.241581 2.052795 4.169740 2.681897 2.844463 3.324853 2.187362 2.656454 1.097828 4.001134 2.729898 4.138906 3.084385 2.396113 0.000000 2.648922 5.104816 2.598045 4.843621 2.030908 5.945855 4.206808 2.821169 4.497279 2.177773 4.021868 1.094707 4.773966 3.203135 4.487745 3.068836 4.573081 0.000000 3.347110 5.166112 3.268347 5.670462 2.052739 6.294314 4.230081 2.807458 4.968037 2.172692 4.537320 1.094365 4.431178 2.642119 5.286545 2.507000 4.720332 1.785747 0.000000 4.475232 2.623584 4.516766 3.759607 7.064148 1.018800 2.696175 4.134390 2.049451 4.829635 3.347736 6.270185 2.986388 4.832538 2.319601 5.006996 3.653482 6.461378 6.816090 0.000000 3.977222 3.837927 4.954279 2.516248 6.662791 1.019466 3.343664 4.554628 2.045593 4.748543 2.629955 6.162658 3.596056 5.448856 2.368791 4.885920 2.912680 6.368636 6.899978 1.629837 0.000000 4.698147 0.971849 3.698077 4.976900 6.838588 2.576919 1.952832 3.252597 2.613109 4.451093 4.047825 5.756334 2.248443 3.547090 2.901577 4.654664 4.330534 5.970469 6.002493 2.054819 3.509686 0.000000 2.409197 3.178171 0.971886 3.769923 4.103377 4.093742 2.669619 1.965100 2.689609 2.490222 3.036810 3.015323 3.666897 2.839657 2.243381 3.521986 3.954200 2.587070 3.669523 4.351189 4.523096 3.984737 0.000000 2.680847 5.605678 5.192351 0.972182 4.772237 3.572389 4.441095 4.776631 3.206383 3.964451 1.947698 4.935078 4.666973 5.772066 3.542271 4.067303 2.138120 5.183293 5.908329 4.515750 3.158823 5.750622 4.530462 0.000000 3.625139 6.867018 4.719657 5.677612 0.972387 7.243816 5.720417 4.466406 5.929780 3.229736 4.969559 1.940352 5.951129 4.694545 6.177412 3.499228 5.139279 2.256104 2.274817 7.955763 7.583312 7.640463 4.675788 5.627503 0.000000 1.2818461 0.7453638 0.5255353 -13.98686 -10.00719 -9.95882 -9.95463 -9.95438 -9.94331 -9.93569 -1.00114 -0.96249 -0.95281 -0.94257 -0.93076 -0.82909 -0.72010 -0.70311 -0.63223 -0.59220 -0.56485 -0.52897 -0.50476 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41.57851 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 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 -18.78254 -18.77374 -18.76412 -18.75465 -18.75058 -13.98686 -10.00719 -9.95882 -9.95463 -9.95438 -9.94331 -9.93569 -1.00114 -0.96249 -0.95281 -0.94257 -0.93076 -0.82909 -0.72010 -0.70311 -0.63223 -0.59220 -0.56485 -0.52897 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AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.216587 0.000000 2.886177 2.954840 0.000000 2.352477 4.892313 4.549425 0.000000 3.057035 6.141902 4.377597 5.161549 0.000000 3.766734 2.964488 4.462569 2.890054 6.463914 0.000000 2.870758 1.467173 2.528063 3.750005 4.872548 2.480725 0.000000 2.443563 2.454806 1.466672 4.204290 3.779756 3.854579 1.546743 0.000000 2.475171 2.493015 3.086396 2.406799 5.231199 1.475551 1.548721 2.560093 0.000000 1.490540 3.801246 2.465947 3.684928 2.401756 4.268621 2.504631 1.549221 2.959589 0.000000 1.477218 3.810984 3.574411 1.434562 4.263231 2.464243 2.491527 2.915741 1.537939 2.441280 0.000000 2.430530 5.024404 2.950747 4.773976 1.471235 5.748951 3.897230 2.574292 4.376895 1.523411 3.754519 0.000000 3.235181 2.121913 3.453364 4.040170 4.830883 2.675153 1.113987 2.163292 2.157613 2.695648 2.704586 4.128703 0.000000 3.422954 2.666381 2.048635 5.260526 4.012956 4.645118 2.171985 1.103474 3.506189 2.205967 3.916083 2.860688 2.493448 0.000000 2.683959 2.758595 2.744669 2.605001 5.566395 2.173073 2.180939 2.794830 1.114823 3.340442 2.146419 4.541409 3.081270 3.796253 0.000000 2.138881 4.082351 3.431916 3.959649 2.427890 4.344346 2.732467 2.200035 3.293970 1.111755 2.646917 2.149492 2.446958 2.568529 3.965216 0.000000 2.112550 4.132443 4.286324 2.119013 4.201296 2.711450 2.757484 3.294741 2.194888 2.639861 1.116130 3.985050 2.495001 4.107978 3.089141 2.354462 0.000000 2.491953 5.379133 2.849168 4.720125 2.146464 5.998979 4.328245 2.999966 4.557493 2.161030 3.947503 1.107266 4.780459 3.465239 4.464447 3.037861 4.430006 0.000000 3.360668 5.024977 2.986399 5.704499 2.135408 6.283799 4.125661 2.658562 4.924674 2.159898 4.570579 1.109775 4.347563 2.512865 5.077385 2.657169 4.761655 1.801434 0.000000 4.550366 2.744218 4.681046 3.763603 7.243958 1.026492 2.800062 4.235359 2.091886 4.941513 3.375452 6.394850 3.129860 4.924353 2.461949 5.093285 3.697142 6.608339 6.816989 0.000000 4.004639 3.960346 5.132107 2.490015 6.819992 1.027277 3.378002 4.614696 2.086746 4.791703 2.593995 6.222861 3.544338 5.495545 2.583267 4.867716 2.859805 6.385376 6.887187 1.690526 0.000000 4.838454 0.990353 3.925733 5.206249 6.787171 2.816530 2.009393 3.270739 2.843247 4.470450 4.180539 5.789180 2.242997 3.419128 3.299095 4.554926 4.326535 6.224052 5.814490 2.445241 3.830790 0.000000 2.408058 3.405228 0.994267 3.856826 4.388828 4.231951 2.787897 1.999439 2.812308 2.534932 3.124490 3.054098 3.749836 2.863424 2.254576 3.581891 4.015679 2.703426 3.403608 4.534325 4.731719 4.321005 0.000000 2.511865 5.723022 5.094799 0.990838 4.904412 3.798466 4.471329 4.720288 3.278914 3.891585 1.993885 4.773047 4.652781 5.746189 3.500116 4.087779 2.401060 4.696236 5.798253 4.715897 3.360480 6.060896 4.380807 0.000000 3.806488 6.977900 4.944187 5.884845 0.989218 7.366093 5.757237 4.556878 6.088410 3.264949 5.107424 2.028876 5.783209 4.740060 6.318412 3.407158 5.119618 2.352281 2.499905 8.134895 7.691580 7.673460 4.928100 5.550096 0.000000 1.2230872 0.7077672 0.5135753 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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 25 25 25 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= 4851 NPrTT= 24601 LenC2= 4606 LenP2D= 16036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.92D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 145 145 145 145 145 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.183676853099 -666.208408984026 -0.024732130927 -666.435446788325 -0.227037804299 -666.441782286388 -0.006335498063 -666.444993404977 -0.003211118589 -666.445109236318 -0.000115831341 -666.445115357992 -0.000006121675 -666.444807838232 0.000307519760 -666.444808045642 -0.000000207410 -666.444808216616 -0.000000170974 -666.444808281901 -0.000000065285 -666.444808285639 -0.000000003738 -666.444808286033 -0.000000000394 -666.444808286033 0.000000000000 -666.444808286047 -0.000000000014 -666.444808286 15 6.643979967122e+02 -3.222168604096e+03 1.062711909171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.04208498e-02 4.40742779e-01 7.43413024e-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 8 8 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009848852 0.013288370 -0.027560833 -0.000806864 -0.024096845 -0.014179251 0.007981630 -0.026164584 -0.014375255 -0.008255891 -0.005429341 -0.009659973 0.008085048 0.030054893 0.017949859 -0.006492478 0.004876149 0.008391135 0.009795351 0.010170805 0.006830429 -0.006146666 0.001174906 0.003078583 0.000047857 0.007402767 0.005760488 0.013696020 -0.010170679 0.013433584 -0.017898676 -0.001997718 0.001563551 -0.008661330 -0.007647602 -0.008443064 0.001941557 0.009308104 0.010101811 0.001036344 -0.004843599 0.001376142 0.012223611 -0.003912769 -0.011899633 0.001257099 -0.001563083 0.011883101 -0.001279685 -0.004449897 0.014234932 -0.008762942 -0.009103567 -0.008897606 -0.004867710 -0.014111533 0.004312554 -0.008772826 -0.007194766 0.000785307 -0.000341930 0.011765476 0.000618441 -0.015763707 -0.001696139 0.006810402 -0.001367837 0.015637701 -0.010405507 0.007479573 0.015887966 0.001007720 0.016025599 0.002814983 -0.002716917 0.030054893 0.010740191 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -666.467073540850 -666.467128327643 -0.000054786793 -666.467128128497 0.000000199146 -666.466993452628 0.000134675869 -666.466993497513 -0.000000044885 -666.466993624635 -0.000000127122 -666.466993657911 -0.000000033276 -666.466993658861 -0.000000000950 -666.466993658974 -0.000000000113 -666.466993658965 0.000000000009 -666.466993658981 -0.000000000015 -666.466993659 11 6.635260193457e+02 -3.193206804419e+03 1.048903058171e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255034. IVT= 84300 IEndB= 84300 NGot= 402653184 MDV= 344986339 LenX= 344986339 LenY= 344964582 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= 10731 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 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 -18.784315 -18.780453 -18.765084 -18.763812 -18.756824 -13.983898 -10.009446 -9.962462 -9.958894 -9.957934 -9.951668 -9.938753 -0.984859 -0.943907 -0.934029 -0.926352 -0.915023 -0.814440 -0.717460 -0.698648 -0.632467 -0.584779 -0.554611 -0.524899 -0.494693 -0.478475 -0.473854 -0.455144 -0.452754 -0.437875 -0.404699 -0.396261 -0.388034 -0.379168 -0.370747 -0.352034 -0.341830 -0.311953 -0.299228 -0.293463 -0.283620 -0.272192 -0.256124 -0.240226 -0.228020 -0.223089 -0.212623 -0.189567 0.018465 0.030964 0.032753 0.044839 0.069202 0.078157 0.088878 0.099781 0.110167 0.123246 0.127293 0.133816 0.145595 0.148489 0.155682 0.167459 0.167536 0.183027 0.189581 0.200464 0.215231 0.229421 0.241347 0.256242 0.269571 0.300692 0.316530 0.327651 0.334881 0.351590 0.356063 0.383354 0.388189 0.396820 0.409740 0.416353 0.439053 0.457486 0.471961 0.489950 0.501091 0.509116 0.534463 0.579525 0.613027 0.630726 0.640317 0.663127 0.680020 0.710216 0.729370 0.770605 0.782295 0.790114 0.800451 0.841121 0.853556 0.864373 0.880554 0.903077 0.915441 0.931594 0.936830 0.947562 0.974046 0.979476 1.003468 1.018016 1.049123 1.059899 1.094970 1.109210 1.129045 1.169702 1.183707 1.196687 1.239078 1.252690 1.322776 1.462535 1.505785 1.639298 1.673591 1.699481 1.735974 1.852757 22.399098 22.515554 22.549019 22.602527 22.636835 22.655279 31.492925 41.475654 41.500025 41.514304 41.526207 41.565851 29.117414 29.116990 29.118172 29.119084 29.118013 22.049176 15.960470 15.957900 15.958597 15.958382 15.958788 15.957422 2.358978 2.431781 2.528360 2.592445 2.708453 1.834757 1.791613 1.705232 1.769493 1.734136 1.721142 1.377855 1.720615 1.343603 1.465048 1.567865 1.528755 1.471735 1.532887 1.586953 1.452993 1.647997 1.554017 1.587339 1.593842 2.258989 2.185547 2.143046 2.006027 2.225433 2.298492 2.210208 2.182534 2.228911 2.294678 1.730843 1.650086 1.643238 1.689252 1.552945 1.617338 1.723401 1.979754 1.872397 1.756918 1.610929 1.552274 1.593493 1.674394 1.546666 1.379762 1.944498 1.764966 1.966952 2.236180 1.735217 1.836372 1.916664 1.920458 2.206413 2.148635 1.680621 1.376539 1.758544 1.554433 1.961383 1.881423 2.394783 1.882835 2.238285 2.494177 1.799388 1.803332 2.180645 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-0.17509 -0.35552 0.41296 -0.66595 0.41875 0.40722 -0.16272 -0.56133 0.03694 0.03427 0.05296 -0.45064 -0.29747 0.01317 0.20449 0.07902 0.07268 0.12323 0.14345 -0.04548 -0.25139 0.12093 -0.21210 0.02729 0.41582 -0.01206 -0.06115 -0.17974 -0.40307 0.02229 -0.16524 0.07365 0.02692 -0.28883 -0.20843 0.09960 -0.01199 0.00341 -0.03313 0.07566 0.02799 0.06835 -0.05972 -0.14276 0.05520 -0.15350 0.04486 0.06156 -0.84083 0.66149 0.83665 0.97320 1.27675 -0.32282 0.14269 0.27852 -0.21040 -0.12720 -0.09618 0.11157 -0.07463 0.07070 0.04246 -0.03359 0.03625 -0.04748 -0.02123 -0.13665 -0.03673 -0.21146 -0.38538 -0.36286 -0.38106 0.14610 0.03255 0.10913 -0.05479 -0.10983 -0.08464 -0.03828 0.00772 -0.00152 0.02272 -0.02502 0.01923 -0.00352 -0.03827 -0.00658 0.00788 -0.00575 -0.00045 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13245 0.85927 0.94904 0.91379 1.06708 1.11978 1.21045 0.27982 0.33195 0.39899 1.13237 0.85942 0.94719 0.92393 1.05620 1.15475 1.22155 0.28833 0.42939 0.41727 1.13237 0.85943 0.94784 0.91573 1.34637 1.12250 0.96479 0.53870 0.35186 0.24428 1.13232 0.85947 0.94474 0.90568 1.17771 1.01362 1.26083 0.42253 0.24882 0.46530 1.13236 0.85949 0.94561 0.91548 1.00598 1.23845 1.18969 0.24070 0.46634 0.46066 1.15932 0.83111 0.82953 0.81460 0.90811 0.95519 1.21051 0.18120 0.18466 0.55731 1.17443 0.81400 0.73706 0.56585 0.82329 0.79678 0.92696 0.07157 0.05325 0.15382 1.17443 0.81402 0.73917 0.56964 0.89095 0.92756 0.73308 0.10360 0.17513 0.02778 1.17434 0.81409 0.73462 0.52293 0.80410 0.87663 0.92069 0.00673 0.08508 0.14891 1.17444 0.81399 0.74601 0.53756 0.89159 0.76203 0.89742 0.01563 0.00874 0.19058 1.17455 0.81399 0.75815 0.53313 0.78106 0.79262 0.90362 0.10652 0.04967 0.19006 1.17439 0.81418 0.74433 0.63236 0.82511 0.87782 0.88798 0.10384 0.16044 0.15834 0.51282 0.28340 0.51441 0.24238 0.51055 0.24112 0.51061 0.26055 0.51315 0.28770 0.51106 0.27110 0.51354 0.27675 0.50168 0.23354 0.49528 0.20488 0.48959 0.16719 0.48324 0.17518 0.47992 0.15456 0.48968 0.16131 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 O O O O O N C C C C C C H H H H H H H H H H H H H -0.262634 -0.430400 -0.423858 -0.431001 -0.454754 -0.631533 -0.117012 -0.155370 -0.088115 -0.037994 -0.103366 -0.378791 0.203784 0.243213 0.248338 0.228843 0.199143 0.217843 0.209708 0.264780 0.299839 0.343220 0.341581 0.365524 0.349011 0.00000 1.89402734e-01 6.50559569e-01 5.24225695e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4814 1.6536 1.3324 2.1775 -56.9164 -75.9504 -74.3825 -1.4131 -4.5827 -5.9342 12.1667 -6.8673 -5.2994 -1.4131 -4.5827 -5.9342 26.8961 50.1632 -10.2394 9.8975 -11.3065 -16.1331 -0.8262 -1.3703 17.5497 2.9536 -1088.8389 -786.5669 -236.0090 55.0798 -52.4951 25.5078 -32.4434 -22.5573 -2.6380 -407.3791 -348.2277 -201.5884 -34.1691 -22.1567 24.8331 0 -666.4669937 2.825E-9 3.627E-5 9.0456492,-5.1056559,-3.9399933,-1.0506345,-3.4070987,-4.4119208 C01 [X(C6H13N1O5)] 0.1894027 0.6505596 0.5242257 @ 0.000047127 0.000025551 -0.000027119 -0.000035360 0.000040228 0.000016273 -0.000091457 0.000002616 0.000002398 0.000020021 -0.000032423 0.000051382 0.000005262 -0.000038107 -0.000077224 0.000066162 0.000049424 -0.000067618 -0.000031755 -0.000038008 0.000010233 0.000085134 0.000045999 -0.000024833 -0.000023788 0.000036953 0.000041815 -0.000055912 -0.000102510 0.000006500 -0.000089933 0.000043063 -0.000004041 0.000052025 0.000041234 0.000042570 -0.000015379 -0.000013276 -0.000003056 0.000017794 0.000013862 -0.000004623 -0.000010605 -0.000009829 0.000001645 0.000021194 0.000017144 -0.000020595 -0.000004831 -0.000002088 0.000009928 -0.000009963 0.000005252 -0.000020769 -0.000003987 0.000004987 -0.000018104 0.000023676 -0.000005856 0.000047408 -0.000015522 -0.000039243 0.000024356 0.000030267 -0.000035642 -0.000004877 0.000045598 0.000010434 0.000014552 -0.000005630 -0.000027365 -0.000004806 -0.000020138 0.000007599 0.000008607 166.06789999999995 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000024154 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C6H13NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 166.06789999999995 0 1 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7014.inp" -scrdir="/scratch/" chk=000024154-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000024154 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 16 16 16 16 16 14 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 15.9949146 14.0030740 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 0 2 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 (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| 0.000442 0.000105 0.132425 0.029745 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.862108e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 814.3107351630 146 340 146 48 48 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 25 25 25 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 0 166.06789999999995 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.216587 0.000000 2.886177 2.954841 0.000000 2.352476 4.892313 4.549425 0.000000 3.057035 6.141902 4.377597 5.161549 0.000000 3.766735 2.964488 4.462570 2.890055 6.463914 0.000000 2.870758 1.467174 2.528063 3.750005 4.872548 2.480726 0.000000 2.443564 2.454806 1.466672 4.204290 3.779756 3.854580 1.546743 0.000000 2.475171 2.493015 3.086396 2.406799 5.231198 1.475552 1.548720 2.560093 0.000000 1.490540 3.801247 2.465947 3.684928 2.401756 4.268621 2.504631 1.549221 2.959589 0.000000 1.477217 3.810983 3.574410 1.434562 4.263230 2.464243 2.491526 2.915741 1.537938 2.441279 0.000000 2.430531 5.024404 2.950747 4.773975 1.471235 5.748951 3.897230 2.574292 4.376895 1.523412 3.754519 0.000000 3.235182 2.121913 3.453364 4.040170 4.830883 2.675154 1.113987 2.163292 2.157613 2.695648 2.704585 4.128704 0.000000 3.422954 2.666381 2.048636 5.260525 4.012955 4.645118 2.171985 1.103474 3.506189 2.205967 3.916082 2.860688 2.493448 0.000000 2.683959 2.758595 2.744669 2.605001 5.566395 2.173073 2.180939 2.794830 1.114822 3.340442 2.146419 4.541409 3.081270 3.796253 0.000000 2.138882 4.082351 3.431916 3.959648 2.427890 4.344346 2.732467 2.200036 3.293969 1.111755 2.646917 2.149493 2.446958 2.568529 3.965217 0.000000 2.112550 4.132443 4.286324 2.119013 4.201295 2.711450 2.757484 3.294741 2.194888 2.639860 1.116130 3.985050 2.495001 4.107977 3.089141 2.354461 0.000000 2.491954 5.379134 2.849168 4.720125 2.146464 5.998980 4.328245 2.999967 4.557493 2.161031 3.947504 1.107266 4.780460 3.465239 4.464447 3.037862 4.430006 0.000000 3.360669 5.024977 2.986399 5.704498 2.135408 6.283799 4.125661 2.658562 4.924673 2.159898 4.570578 1.109775 4.347563 2.512865 5.077385 2.657169 4.761655 1.801434 0.000000 4.550366 2.744218 4.681046 3.763603 7.243958 1.026492 2.800062 4.235359 2.091886 4.941513 3.375452 6.394850 3.129861 4.924354 2.461949 5.093285 3.697142 6.608339 6.816989 0.000000 4.004638 3.960346 5.132107 2.490014 6.819991 1.027277 3.378002 4.614696 2.086746 4.791702 2.593995 6.222861 3.544338 5.495544 2.583267 4.867715 2.859805 6.385376 6.887186 1.690526 0.000000 4.838453 0.990353 3.925733 5.206248 6.787171 2.816530 2.009393 3.270738 2.843246 4.470449 4.180538 5.789180 2.242997 3.419128 3.299095 4.554925 4.326535 6.224052 5.814490 2.445241 3.830789 0.000000 2.408059 3.405228 0.994267 3.856825 4.388828 4.231951 2.787897 1.999439 2.812308 2.534932 3.124490 3.054098 3.749836 2.863424 2.254575 3.581891 4.015679 2.703427 3.403608 4.534325 4.731718 4.321005 0.000000 2.511864 5.723022 5.094799 0.990837 4.904411 3.798466 4.471329 4.720289 3.278914 3.891585 1.993885 4.773048 4.652781 5.746189 3.500116 4.087779 2.401060 4.696237 5.798253 4.715896 3.360479 6.060895 4.380806 0.000000 3.806488 6.977900 4.944187 5.884845 0.989218 7.366093 5.757237 4.556879 6.088410 3.264949 5.107424 2.028876 5.783209 4.740059 6.318412 3.407158 5.119617 2.352281 2.499905 8.134895 7.691580 7.673460 4.928100 5.550096 0.000000 C6H13NO5 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 0 166.06789999999995 AuxInfo=1/0/N:12,10,9,8,7,11,6,5,3,2,4,1/rA:25OOOOONCCCCCCHHHHHHHHHHHHH/rB:;;;;;s2;s3s7;s6s7;s1s8;s1s4s9;s5s10;s7;s8;s9;s10;s11;s12;s12;s6;s6;s2;s3;s4;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 1.2230873 0.7077672 0.5135753 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= 4851 NPrTT= 24601 LenC2= 4606 LenP2D= 16036. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.92D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 144 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -666.220324569699 -666.231701064753 -0.011376495054 -666.455399785569 -0.223698720816 -666.463571750060 -0.008171964491 -666.466991048035 -0.003419297975 -666.467155445667 -0.000164397632 -666.467161967074 -0.000006521407 -666.467162906581 -0.000000939506 -666.466961354748 0.000201551832 -666.466961520793 -0.000000166045 -666.466961504434 0.000000016360 -666.466961552059 -0.000000047626 -666.466961553210 -0.000000001150 -666.466961553271 -0.000000000061 -666.466961553284 -0.000000000013 -666.466961553279 0.000000000005 -666.466961553 16 6.635261490794e+02 -3.193206961995e+03 1.048903116200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255278. IVT= 84544 IEndB= 84544 NGot= 402653184 MDV= 344986095 LenX= 344986095 LenY= 344964338 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= 10731 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= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 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= 402652784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59178128. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 6.03D-15 1.28D-09 XBig12= 8.04D+01 1.60D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 6.03D-15 1.28D-09 XBig12= 1.08D+01 3.72D-01. 75 vectors produced by pass 2 Test12= 6.03D-15 1.28D-09 XBig12= 2.54D-02 2.12D-02. 75 vectors produced by pass 3 Test12= 6.03D-15 1.28D-09 XBig12= 1.32D-05 3.48D-04. 46 vectors produced by pass 4 Test12= 6.03D-15 1.28D-09 XBig12= 8.57D-10 2.79D-06. 3 vectors produced by pass 5 Test12= 6.03D-15 1.28D-09 XBig12= 6.55D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 349 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 102.591 0.428 89.660 -2.524 0.433 71.424 141.132 0.431 142.622 -3.713 -0.887 126.324 (Enter /mnt/data/applications/G09/g09/l716.exe) PT892.500S 2017-04-29T16:00:51.000+02:00 -18.78432 -18.78044 -18.76508 -18.76381 -18.75683 -13.98390 -10.00944 -9.96246 -9.95889 -9.95793 -9.95166 -9.93875 -0.98486 -0.94391 -0.93403 -0.92635 -0.91502 -0.81444 -0.71746 -0.69864 -0.63247 -0.58478 -0.55461 -0.52490 -0.49469 -0.47847 -0.47385 -0.45514 -0.45275 -0.43787 -0.40470 -0.39626 -0.38803 -0.37917 -0.37075 -0.35204 -0.34183 -0.31196 -0.29923 -0.29346 -0.28362 -0.27219 -0.25613 -0.24023 -0.22802 -0.22309 -0.21262 -0.18957 0.01847 0.03097 0.03276 0.04484 0.06921 0.07816 0.08888 0.09978 0.11017 0.12325 0.12730 0.13381 0.14559 0.14849 0.15568 0.16746 0.16754 0.18303 0.18958 0.20047 0.21523 0.22942 0.24134 0.25624 0.26958 0.30069 0.31654 0.32766 0.33488 0.35158 0.35606 0.38337 0.38818 0.39681 0.40974 0.41635 0.43905 0.45749 0.47197 0.48996 0.50109 0.50914 0.53446 0.57952 0.61303 0.63073 0.64032 0.66313 0.68003 0.71023 0.72937 0.77061 0.78229 0.79012 0.80045 0.84113 0.85355 0.86437 0.88056 0.90309 0.91544 0.93160 0.93684 0.94757 0.97404 0.97947 1.00348 1.01801 1.04914 1.05990 1.09497 1.10921 1.12904 1.16971 1.18370 1.19668 1.23909 1.25269 1.32277 1.46253 1.50578 1.63930 1.67359 1.69949 1.73597 1.85274 22.39910 22.51556 22.54902 22.60253 22.63684 22.65528 31.49292 41.47566 41.50002 41.51431 41.52621 41.56586 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 O O O O O N C C C C C C H H H H H H H H H H H H H -0.262639 -0.430421 -0.423831 -0.430986 -0.454763 -0.631549 -0.116816 -0.155565 -0.088017 -0.037885 -0.103494 -0.378751 0.203706 0.243263 0.248275 0.228813 0.199159 0.217832 0.209697 0.264785 0.299862 0.343212 0.341579 0.365526 0.349008 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O O O O N C C C C C C -0.262639 -0.087209 -0.082252 -0.065459 -0.105754 -0.066903 0.086890 0.087698 0.160258 0.190928 0.095664 0.048778 0.00000 -1.72592077e-01 6.53651931e-01 -5.26182875e-01 1.02590940e+02 4.27727946e-01 8.96599602e+01 -2.52374831e+00 4.32877575e-01 7.14242313e+01 -14.0227 -0.8596 -0.0012 -0.0012 -0.0011 16.7782 60.7246 70.6347 93.4801 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 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 60.6336 70.4970 93.4253 120.2394 148.8372 191.8133 211.7552 222.9524 247.9120 250.7760 263.3434 311.6333 334.4755 366.7673 377.1733 405.5891 428.2525 436.9531 486.0905 506.3800 575.8613 665.7305 746.6545 755.3249 834.1454 842.8319 922.6834 943.3418 967.6870 974.2656 995.5498 1020.1837 1029.9120 1071.8256 1085.9894 1097.8208 1136.6168 1170.7132 1183.4861 1212.0889 1222.3571 1238.5739 1242.0446 1248.5521 1268.4159 1295.0463 1310.9326 1334.9893 1344.0888 1370.2350 1378.6502 1399.0671 1414.8449 1422.9917 1457.7729 1640.7317 2914.6326 2928.5599 2949.2634 2966.2512 2971.9752 3033.3173 3063.9340 3439.7282 3510.0780 3557.1644 3564.7755 3569.1996 3581.6462 3.1344 3.8721 3.9144 3.1173 1.7006 2.6076 1.7347 2.3600 3.8622 3.6444 3.7268 4.9578 1.3798 1.8748 1.5960 2.3696 1.5674 3.8262 3.6929 3.6247 3.9500 3.7908 2.0625 2.1405 4.0171 3.0228 2.4876 2.7557 4.7089 4.1934 3.5239 3.5290 2.7405 2.5457 3.1302 2.0000 1.9348 1.5181 1.1172 1.1497 1.2467 1.2724 1.4677 1.2583 1.4166 1.2093 1.5278 1.4299 1.3142 1.4544 1.1670 1.3629 1.5885 1.5744 1.0801 1.0910 1.0810 1.0826 1.0845 1.0597 1.0822 1.1036 1.0872 1.0455 1.0650 1.0945 1.0674 1.0655 1.0667 0.0068 0.0113 0.0201 0.0266 0.0222 0.0565 0.0458 0.0691 0.1399 0.1350 0.1523 0.2837 0.0909 0.1486 0.1338 0.2297 0.1694 0.4304 0.5141 0.5476 0.7718 0.9899 0.6775 0.7195 1.6468 1.2651 1.2478 1.4449 2.5980 2.3452 2.0578 2.1640 1.7127 1.7231 2.1750 1.4201 1.4727 1.2259 0.9219 0.9952 1.0975 1.1500 1.3340 1.1557 1.3428 1.1950 1.5470 1.5015 1.3989 1.6089 1.3068 1.5718 1.8735 1.8783 1.3523 1.7303 5.4107 5.4705 5.5579 5.4937 5.6316 5.9828 6.0136 7.2884 7.7312 8.1599 7.9920 7.9976 8.0621 22.7185 17.4888 20.8097 31.2733 57.2439 45.7636 85.8966 68.4876 7.0798 12.6705 22.1042 5.4611 86.9445 13.8894 52.2897 68.1254 94.3261 13.8276 2.9635 29.9065 38.9232 75.8049 104.2242 130.9234 18.8988 17.1078 9.4264 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