Gaussian 09 GINC-KIMIK2156 CBGUSER 000007590 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,8,11,9,10,5,6,3,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s1;s5;s6;s9s10;s8;s3;s3;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26768.inp" -scrdir="/scratch/" chk=000007590.chk nprocshared=12 mem=21GB #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 000007590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 1 1 2 3 3 3 3 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 12 12 7 8 7 4 7 13 14 5 6 9 15 10 16 12 17 18 11 19 11 20 21 22 23 24 1.3667 1.4313 1.2235 1.4916 1.5163 1.0969 1.097 1.3949 1.3949 1.3949 1.0868 1.3948 1.0869 1.5137 1.0957 1.0957 1.395 1.0861 1.3948 1.0861 1.0861 1.0935 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 4 4 7 7 13 3 3 5 4 4 9 4 4 10 1 1 2 1 1 1 12 12 17 5 5 11 6 6 11 9 9 10 8 8 8 22 22 23 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 7 13 14 13 14 14 5 6 6 9 15 15 10 16 16 2 3 3 12 17 18 17 18 18 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 115.5059 113.505 109.8213 109.6468 108.1915 108.2701 107.1985 119.9993 120.0031 119.9976 119.9974 120.7204 119.282 120.0052 120.7226 119.272 125.7848 109.3158 124.8993 109.01 109.4576 109.4601 109.7441 109.7501 109.4044 120.0028 120.0112 119.9859 120.0018 120.0055 119.9927 119.9952 120.0003 120.0044 110.9595 110.6076 110.6132 108.8345 108.8439 106.8677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 7 7 7 7 7 13 13 14 14 4 4 13 13 14 14 3 3 6 6 3 3 5 5 4 4 15 15 4 4 16 16 1 1 1 17 17 17 18 18 18 5 5 19 19 6 6 20 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 7 7 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 2 3 12 17 18 5 6 5 6 5 6 1 2 1 2 1 2 9 15 9 15 10 16 10 16 11 19 11 19 11 20 11 20 22 23 24 22 23 24 22 23 24 10 21 10 21 9 21 9 21 0.007 -179.9391 179.9973 -59.9587 59.9444 -90.0184 89.9988 31.223 -148.7598 148.7659 -31.2169 -177.6511 2.4022 60.1983 -119.7483 -55.6666 124.3867 -179.9932 0.1388 -0.0103 -179.8784 179.9992 -0.1404 0.0164 179.8768 -0.0045 -179.9625 179.8655 -0.0926 -0.0076 179.9471 -179.87 0.0846 -179.9989 -59.1095 59.0963 60.1341 -178.9765 -60.7707 -60.1252 60.7642 178.97 0.0133 -179.9715 179.9713 -0.0135 -0.0072 179.9775 -179.9619 0.0228 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 124 144 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4278 LenP2D= 14718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.04D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 124 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00205 0.00539 0.00608 0.01681 0.02128 0.02137 0.02156 0.02157 0.02159 0.02169 0.02202 0.02227 0.02382 0.04317 0.04786 0.05121 0.05552 0.05712 0.05812 0.06485 0.08937 0.10265 0.12769 0.13548 0.15729 0.15825 0.15862 0.15969 0.16002 0.16016 0.16068 0.16510 0.19807 0.20523 0.21255 0.22015 0.22042 0.23324 0.24353 0.25169 0.25728 0.29831 0.31314 0.32710 0.32994 0.33991 0.34095 0.34167 0.34243 0.34623 0.34813 0.35201 0.35269 0.35276 0.35356 0.36291 0.37418 0.42220 0.42758 0.44309 0.46349 0.46615 0.46664 0.51195 0.81771 RFO step: Lambda=-1.86835498D-08. 1 2 3 0.00334688 0.00000446 0.00000000 0.00000254 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 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 2.63551 2.83141 2.36840 2.89296 2.88186 2.08894 2.08116 2.68144 2.67678 2.66863 2.07146 2.67273 2.07242 2.88148 2.08804 2.08815 2.67406 2.07096 2.67082 2.07097 2.07081 2.08873 2.08516 2.08499 2.02365 1.94713 1.91688 1.92750 1.86683 1.90605 1.89790 2.10336 2.10168 2.07814 2.10108 2.08359 2.09844 2.10425 2.08719 2.09175 2.15130 1.93851 2.19324 1.86338 1.88708 1.88890 1.96680 1.96751 1.88717 2.09943 2.08972 2.09404 2.09622 2.09089 2.09608 2.08724 2.09808 2.09787 1.91573 1.93710 1.93561 1.89108 1.89085 1.89225 -0.02549 3.09950 3.14078 -1.02188 1.01839 -1.09213 2.05282 0.97470 -2.16353 3.06779 -0.07044 -1.79417 1.33034 2.39248 -0.76620 0.34146 -2.81722 -3.13327 0.02167 0.00501 -3.12324 3.13168 -0.01031 -0.00661 3.13460 0.00019 3.14126 3.12832 -0.01379 0.00300 -3.13884 -3.13820 0.00315 3.13590 -1.05734 1.04717 1.06669 -3.12655 -1.02204 -1.07545 1.01450 3.11901 -0.00385 3.13886 3.13827 -0.00220 0.00226 -3.14045 -3.13908 0.00139 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00003 0.00004 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00005 -0.00002 -0.00002 -0.00012 0.00015 0.00005 0.00004 0.00004 0.00001 0.00000 0.00000 0.00000 0.00002 0.00007 0.00002 0.00003 0.00003 0.00001 0.00000 0.00002 0.00001 0.00002 0.00002 0.00001 0.00003 0.00048 0.00006 0.00003 -0.00012 -0.00026 -0.00022 0.00012 -0.00007 -0.00005 0.00001 -0.00004 0.00003 0.00005 -0.00003 -0.00002 -0.00006 -0.00021 0.00028 -0.00002 0.00002 0.00005 0.00004 -0.00005 -0.00002 0.00002 -0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00008 0.00002 0.00002 0.00004 0.00001 -0.00005 0.00029 -0.00024 -0.00020 -0.00019 -0.00034 -0.00030 -0.00015 -0.00011 -0.00036 -0.00032 -0.00326 -0.00291 -0.00354 -0.00319 -0.00307 -0.00272 0.00000 0.00016 -0.00004 0.00012 -0.00004 -0.00006 0.00000 -0.00002 0.00006 0.00009 -0.00010 -0.00008 0.00003 -0.00001 0.00005 0.00001 0.00028 0.00025 0.00022 0.00026 0.00022 0.00020 0.00030 0.00027 0.00024 -0.00003 -0.00002 -0.00006 -0.00005 -0.00001 -0.00003 0.00003 0.00001 -0.00005 -0.00002 -0.00004 -0.00001 0.00001 -0.00003 0.00001 -0.00005 0.00001 0.00001 0.00001 -0.00003 0.00000 -0.00002 0.00000 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00015 -0.00002 -0.00003 0.00007 0.00009 0.00004 -0.00001 -0.00001 0.00001 0.00001 0.00004 -0.00005 -0.00002 0.00001 0.00001 -0.00002 0.00004 -0.00002 0.00008 -0.00001 0.00002 -0.00007 -0.00002 0.00001 -0.00002 0.00000 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00005 -0.00002 0.00001 -0.00002 0.00001 -0.00003 -0.00004 -0.00002 -0.00068 -0.00073 -0.00071 -0.00095 -0.00115 -0.00096 -0.00116 -0.00094 -0.00114 0.00005 0.00007 0.00011 0.00013 -0.00003 0.00000 -0.00023 -0.00028 -0.00003 -0.00009 0.00018 0.00012 -0.00001 -0.00007 0.00008 -0.00001 0.00014 0.00005 0.00001 0.00001 0.00007 0.00007 0.00028 0.00028 0.00023 0.00028 0.00028 0.00023 0.00034 0.00034 0.00029 -0.00008 -0.00003 0.00001 0.00006 0.00004 -0.00002 0.00004 -0.00001 0.00000 -0.00004 -0.00005 -0.00013 0.00015 0.00002 0.00005 -0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00005 0.00002 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00001 0.00002 0.00000 0.00002 0.00033 0.00005 0.00000 -0.00005 -0.00017 -0.00018 0.00011 -0.00008 -0.00003 0.00002 0.00000 -0.00002 0.00003 -0.00002 -0.00001 -0.00008 -0.00018 0.00026 0.00006 0.00000 0.00007 -0.00004 -0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00005 -0.00011 0.00003 0.00000 0.00005 -0.00002 -0.00009 0.00028 -0.00092 -0.00093 -0.00091 -0.00129 -0.00145 -0.00111 -0.00127 -0.00130 -0.00146 -0.00321 -0.00284 -0.00343 -0.00306 -0.00310 -0.00273 -0.00023 -0.00013 -0.00008 0.00003 0.00014 0.00006 -0.00001 -0.00009 0.00014 0.00008 0.00003 -0.00003 0.00004 -0.00001 0.00012 0.00007 0.00056 0.00053 0.00045 0.00054 0.00051 0.00043 0.00064 0.00061 0.00053 -0.00011 -0.00005 -0.00005 0.00002 0.00003 -0.00004 0.00007 0.00000 2.63551 2.83137 2.36834 2.89283 2.88201 2.08896 2.08121 2.68143 2.67680 2.66864 2.07147 2.67270 2.07244 2.88153 2.08806 2.08816 2.67406 2.07097 2.67084 2.07098 2.07082 2.08875 2.08518 2.08499 2.02367 1.94747 1.91693 1.92750 1.86678 1.90588 1.89772 2.10347 2.10160 2.07810 2.10110 2.08359 2.09842 2.10427 2.08717 2.09174 2.15123 1.93833 2.19350 1.86343 1.88709 1.88897 1.96676 1.96744 1.88715 2.09943 2.08971 2.09404 2.09622 2.09088 2.09609 2.08723 2.09808 2.09788 1.91578 1.93699 1.93564 1.89108 1.89090 1.89223 -0.02558 3.09978 3.13985 -1.02281 1.01748 -1.09342 2.05137 0.97359 -2.16480 3.06649 -0.07190 -1.79738 1.32750 2.38904 -0.76926 0.33835 -2.81995 -3.13350 0.02154 0.00493 -3.12321 3.13182 -0.01025 -0.00662 3.13450 0.00033 3.14133 3.12836 -0.01382 0.00304 -3.13884 -3.13808 0.00322 3.13646 -1.05681 1.04762 1.06723 -3.12604 -1.02160 -1.07481 1.01510 3.11954 -0.00397 3.13882 3.13821 -0.00219 0.00229 -3.14049 -3.13901 0.00139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000008 0.009841 0.003346 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.135416e-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 1 1 2 3 3 3 3 4 4 5 5 6 6 8 8 8 9 9 10 10 11 12 12 12 7 8 7 4 7 13 14 5 6 9 15 10 16 12 17 18 11 19 11 20 21 22 23 24 1.3947 1.4983 1.2533 1.5309 1.525 1.1054 1.1013 1.419 1.4165 1.4122 1.0962 1.4143 1.0967 1.5248 1.1049 1.105 1.4151 1.0959 1.4133 1.0959 1.0958 1.1053 1.1034 1.1033 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 4 4 7 7 13 3 3 5 4 4 9 4 4 10 1 1 2 1 1 1 12 12 17 5 5 11 6 6 11 9 9 10 8 8 8 22 22 23 1 3 3 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 8 7 13 14 13 14 14 5 6 6 9 15 15 10 16 16 2 3 3 12 17 18 17 18 18 11 19 19 11 20 20 10 21 21 22 23 24 23 24 24 115.9467 111.5624 109.8291 110.4376 106.9613 109.2086 108.7416 120.5138 120.4174 119.0686 120.3829 119.381 120.2317 120.5644 119.5873 119.8483 123.2606 111.0683 125.6636 106.7635 108.1219 108.2258 112.6894 112.7301 108.1267 120.2885 119.732 119.9795 120.1043 119.7989 120.0968 119.5902 120.2109 120.1989 109.7632 110.9875 110.9025 108.3509 108.3378 108.4177 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 7 7 7 7 7 13 13 14 14 4 4 13 13 14 14 3 3 6 6 3 3 5 5 4 4 15 15 4 4 16 16 1 1 1 17 17 17 18 18 18 5 5 19 19 6 6 20 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 7 7 8 8 8 4 4 4 4 4 4 7 7 7 7 7 7 5 5 5 5 6 6 6 6 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 2 3 12 17 18 5 6 5 6 5 6 1 2 1 2 1 2 9 15 9 15 10 16 10 16 11 19 11 19 11 20 11 20 22 23 24 22 23 24 22 23 24 10 21 10 21 9 21 9 -1.4607 177.5883 179.9532 -58.5492 58.3494 -62.5746 117.6179 55.8463 -123.9612 175.7715 -4.036 -102.7986 76.2226 137.0788 -43.9 19.5641 -161.4147 -179.523 1.2415 0.287 -178.9484 179.4318 -0.5906 -0.3785 179.5991 0.0108 179.9808 179.2398 -0.7903 0.172 -179.8421 -179.8056 0.1803 179.6737 -60.5812 59.9986 61.1168 -179.1381 -58.5583 -61.6187 58.1264 178.7062 -0.2207 179.8437 179.8094 -0.1262 0.1298 -179.9346 -179.8561 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.1058 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-0.44205 1.30348 -0.38382 -0.93708 0.55791 -0.48587 0.60605 0.01610 0.09166 -0.13892 0.09943 -0.09216 0.27164 -0.00588 0.18244 -0.32892 0.14836 0.38657 -0.07948 0.06891 -0.07484 0.07165 0.10200 -0.19638 -0.05046 -0.01358 -0.10111 0.11037 0.21261 0.29431 -0.33526 0.26902 -0.68039 0.06072 0.40063 -0.05209 -0.04943 -0.41060 -0.19269 -0.01757 0.05274 -0.06690 -0.07005 -0.10612 -0.02077 -0.11037 -0.10589 -0.18496 -0.16916 0.10094 1.02101 0.24903 -0.40936 0.03865 -0.64427 -0.95060 0.29362 0.42377 -0.60729 -0.18011 -1.80386 -0.55914 -1.10162 -0.09038 0.12457 0.10072 0.00552 -0.02809 0.30667 0.00629 0.02020 -0.00478 0.03585 0.06915 -0.02626 -0.00909 -0.09406 -0.00255 0.00048 -0.13439 0.03560 0.00699 0.00989 -0.00225 -0.00290 0.00081 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13232 0.85933 0.94892 0.87537 1.00005 1.26326 1.19264 0.12336 0.46042 0.37209 1.13249 0.85918 0.97601 0.84383 1.30151 1.00720 1.08694 0.42890 0.36203 0.20641 1.17415 0.81407 0.72231 0.72811 0.88146 0.95060 0.89985 0.09944 0.26449 0.17393 1.17434 0.81399 0.75808 0.33840 0.88901 0.93190 0.78925 -0.11411 -0.23408 0.12484 1.17436 0.81403 0.75407 0.52673 0.91367 0.93437 0.78598 0.09899 0.16557 0.23476 1.17436 0.81403 0.75391 0.52641 0.91401 0.93465 0.78569 0.10313 0.16751 0.23043 1.17458 0.81400 0.80725 0.20758 0.83917 0.72932 0.89854 0.04182 0.17779 0.06229 1.17432 0.81427 0.74922 0.57193 0.78794 0.98552 0.84983 0.01759 0.19407 0.08648 1.17438 0.81412 0.75678 0.50333 0.91121 0.93969 0.77368 0.04314 0.09702 0.21667 1.17438 0.81412 0.75678 0.50321 0.91069 0.93972 0.77427 0.03906 0.09641 0.22090 1.17438 0.81414 0.75569 0.51650 0.92612 0.91902 0.78050 0.15719 -0.03179 0.23257 1.17418 0.81434 0.72688 0.67196 0.88265 0.93823 0.91702 0.13774 0.22908 0.19065 0.51051 0.23589 0.51047 0.23693 0.52111 0.24360 0.52110 0.24358 0.51790 0.25783 0.51790 0.25795 0.52095 0.24944 0.52094 0.24952 0.52066 0.24725 0.51177 0.27243 0.51268 0.25892 0.51269 0.25892 1.3904 0.1007 -1.2995 1.9058 -57.0307 -64.2600 -76.9626 0.0814 -0.6272 0.7598 9.0537 1.8244 -10.8781 0.0814 -0.6272 0.7598 7.4343 -0.3003 -3.6805 -14.5754 -1.2086 27.9874 -1.9129 0.2604 -0.0687 -0.2579 -3089.7332 -309.0091 -255.4153 -1.3680 3.6583 -1.0853 0.6853 6.2975 0.3260 -594.3615 -641.6199 -98.4286 2.9866 -3.5363 -0.5561 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,8,11,9,10,5,6,3,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s1;s5;s6;s9s10;s8;s3;s3;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330903 0.000000 2.408290 2.474894 0.000000 3.353292 3.211922 1.530889 0.000000 4.204112 3.285803 2.561832 1.418958 0.000000 4.020781 4.472345 2.558487 1.416491 2.443967 0.000000 1.394654 1.253301 1.525013 2.526915 3.132910 3.605229 0.000000 1.498318 2.754068 3.797808 4.633562 5.232405 5.331774 2.453281 0.000000 5.377905 4.570338 3.861069 2.456554 1.412178 2.821491 4.446641 6.335040 0.000000 5.239255 5.488767 3.861863 2.458520 2.825206 1.414349 4.794402 6.420752 2.444382 0.000000 5.820909 5.533316 4.374403 2.843542 2.452005 2.450132 5.140227 6.865989 1.415053 1.413335 0.000000 2.426501 4.243310 4.819081 5.621089 6.410405 6.018369 3.722929 1.524814 7.421618 7.089112 7.730192 0.000000 3.216219 2.692649 1.105419 2.171098 2.836549 3.297412 2.128659 4.495476 4.175668 4.503901 4.858740 5.613040 0.000000 2.435268 3.313627 1.101304 2.175760 3.467510 2.640611 2.154919 3.927339 4.631032 4.052089 4.868343 4.638938 1.793634 0.000000 4.254321 2.746212 2.758248 2.177443 1.096172 3.435954 2.992165 5.117050 2.180518 3.921307 3.445986 6.456664 2.758128 3.821085 0.000000 3.937256 4.894856 2.757545 2.177881 3.438284 1.096679 3.829565 5.306915 3.918163 2.178774 3.442344 5.759109 3.555335 2.378103 4.341988 0.000000 2.120318 2.703377 4.098436 4.623267 4.971010 5.346828 2.704540 1.104945 5.933094 6.254735 6.518084 2.201310 4.832636 4.436128 4.825957 5.504290 0.000000 2.121706 2.684262 4.125433 5.159759 5.660889 6.038643 2.704754 1.105002 6.867272 7.185114 7.552623 2.201855 4.582881 4.332077 5.350917 6.049811 1.789320 0.000000 6.174859 5.047847 4.735458 3.446827 2.174929 3.917388 5.163316 6.994248 1.095906 3.438532 2.180181 8.163632 4.924642 5.598130 2.507645 5.014059 6.481699 7.452812 0.000000 5.957624 6.472593 4.734969 3.448233 3.921103 2.177605 5.688458 7.130603 3.439600 1.095909 2.179896 7.618704 5.412940 4.730871 5.017192 2.504794 6.997901 7.966465 4.347177 0.000000 6.850922 6.539328 5.470218 3.939364 3.445095 3.444097 6.202072 7.833823 2.182597 2.180921 1.095825 8.657195 5.932976 5.943719 4.351785 4.348343 7.413259 8.549648 2.514070 2.514096 0.000000 3.399560 4.886318 5.806981 6.579624 7.248794 7.020719 4.584919 2.164842 8.225484 8.028540 8.585911 1.105309 6.558314 5.704790 7.214166 6.813367 2.549788 2.553612 8.889499 8.562134 9.475609 0.000000 2.683336 4.661954 4.923830 5.920209 6.860520 6.279500 4.004212 2.178950 7.955046 7.463022 8.227906 1.103421 5.629829 4.548770 6.919417 5.868990 3.115390 2.549418 8.762658 7.954146 9.198813 1.790868 0.000000 2.677156 4.670046 4.895158 5.452602 6.297931 5.610273 3.999474 2.177813 7.158739 6.565276 7.283781 1.103330 5.829372 4.641180 6.517393 5.297228 2.550083 3.114894 7.948332 6.976850 8.147547 1.790646 1.790016 0.000000 1.8682809 0.4489783 0.4119666 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= 142 142 142 142 142 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 4656 NPrTT= 23724 LenC2= 4324 LenP2D= 14836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 142 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.740585816244 -537.727225364164 0.013360452079 -537.906934379679 -0.179709015515 -537.875231390196 0.031702989483 -537.992497987830 -0.117266597634 -538.009159241058 -0.016661253228 -538.009501355971 -0.000342114913 -538.009554677828 -0.000053321857 -538.009561997871 -0.000007320043 -538.009578499208 -0.000016501336 -538.009578652235 -0.000000153027 -538.009578622817 0.000000029418 -538.009578727086 -0.000000104269 -538.009578734232 -0.000000007146 -538.009578734551 -0.000000000319 -538.009578734582 -0.000000000031 -538.009578734582 0.000000000001 -538.009578735 17 5.360915534010e+02 -2.563790306790e+03 8.352872877411e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109658. IVT= 83398 IEndB= 83398 NGot= 2818572288 MDV= 2763986871 LenX= 2763986871 LenY= 2763965694 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.47026053e-01 3.96018861e-02 -5.11259655e-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 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.000038469 0.001436212 -0.021165090 0.000321193 -0.002699792 0.040053546 0.002295708 0.000999943 -0.006771777 0.009310545 -0.000403442 -0.003737165 -0.001760610 -0.008627780 0.000293693 -0.001370672 0.008728370 0.000895194 -0.019945833 0.001644126 -0.030329155 0.026685051 -0.000622541 0.016278616 -0.004889080 -0.010044630 0.001615913 -0.004668402 0.010088295 0.002361479 -0.012404028 -0.000131500 0.004300252 -0.001066224 0.000545880 -0.009182440 0.004440133 -0.003058731 -0.004635419 0.004765871 0.002976276 -0.004416545 0.004553133 -0.004959408 -0.001789198 0.004647451 0.004981514 -0.001463284 -0.002855694 0.002719751 0.007085972 -0.002706628 -0.003739064 0.006700578 -0.003372132 -0.005813962 0.000875650 -0.003246998 0.005787612 0.001291546 -0.006496535 -0.000003163 0.002144237 0.004450370 -0.000218497 0.004737677 0.001784422 -0.005633053 -0.002943467 0.001567428 0.006047583 -0.002200814 0.040053546 0.008961777 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -538.019876925930 -538.019978805541 -0.000101879611 -538.019978359450 0.000000446090 -538.020052977161 -0.000074617710 -538.020050418311 0.000002558850 -538.020053230994 -0.000002812684 -538.020053300248 -0.000000069253 -538.020053314459 -0.000000014211 -538.020053315315 -0.000000000856 -538.020053315335 -0.000000000020 -538.020053315337 -0.000000000001 -538.020053315 11 5.353191272078e+02 -2.554174730380e+03 8.309752403628e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=56109658. IVT= 83398 IEndB= 83398 NGot= 2818572288 MDV= 2763986871 LenX= 2763986871 LenY= 2763965694 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= 10440 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.805363 -18.759133 -10.028096 -9.956521 -9.921708 -9.917569 -9.906875 -9.906349 -9.905861 -9.905562 -9.902272 -9.896737 -1.005763 -0.928220 -0.779455 -0.722932 -0.697366 -0.673452 -0.643703 -0.578055 -0.546290 -0.532743 -0.506363 -0.462819 -0.443136 -0.433797 -0.413665 -0.409178 -0.398690 -0.384997 -0.372913 -0.359610 -0.353013 -0.349863 -0.344347 -0.318656 -0.317984 -0.302923 -0.298710 -0.297624 -0.256585 -0.231641 -0.224897 -0.215940 -0.051763 -0.037908 -0.030206 0.053190 0.086266 0.092086 0.100736 0.105362 0.119280 0.129168 0.136760 0.143163 0.154610 0.159004 0.161313 0.165732 0.167367 0.179113 0.185584 0.191252 0.203764 0.217025 0.225114 0.250791 0.259038 0.269325 0.271703 0.275635 0.285894 0.289004 0.299407 0.313304 0.334121 0.334425 0.338174 0.348674 0.357542 0.365436 0.375959 0.391610 0.396282 0.403516 0.411808 0.429484 0.434614 0.453936 0.463955 0.473479 0.493375 0.494883 0.528983 0.534019 0.553918 0.606432 0.620087 0.629197 0.653066 0.673356 0.694926 0.744390 0.772731 0.783622 0.828354 0.845941 0.857632 0.875301 0.912594 0.920035 0.937452 0.946234 0.977714 1.008333 1.028838 1.045384 1.054202 1.064829 1.082021 1.098204 1.122600 1.140599 1.174530 1.251513 1.259597 1.311652 1.374169 1.478440 1.648346 1.713485 22.282800 22.438887 22.488233 22.542643 22.555294 22.613228 22.632029 22.661508 22.675670 22.775807 41.504605 41.530202 29.115801 29.117206 15.957283 15.959772 15.956229 15.954801 15.955949 15.955205 15.956151 15.956273 15.954846 15.956588 2.487194 2.816182 1.485400 1.525410 1.537984 1.606271 1.617212 1.584883 1.435027 1.519811 1.661780 1.052695 1.378295 1.233769 1.454239 1.233165 1.968455 1.306271 1.194020 1.224293 1.508258 1.401552 1.318420 1.141423 1.227390 1.768747 1.370830 1.788285 2.252478 1.922703 1.199909 1.641112 2.003860 1.382936 1.731155 2.147307 1.225013 1.551944 1.197339 1.198725 1.342515 1.235574 1.283089 1.386650 1.236030 1.105622 1.101939 1.195965 1.325529 1.205575 1.155899 1.298822 1.628621 1.262883 1.095948 1.530490 1.154752 1.441820 1.303575 1.315606 1.371393 1.311930 1.632244 1.350912 1.831217 1.682170 1.958770 1.671556 1.724001 1.739206 1.722953 1.949499 1.891827 1.631389 1.664199 2.476620 1.773850 2.334517 2.094759 2.491413 2.086196 1.836740 2.167838 2.056517 2.212893 2.054007 2.303052 3.119974 2.013483 2.545766 2.217252 2.689967 2.570709 2.560169 2.703008 2.777684 2.799665 2.912710 2.947239 2.949623 2.960923 3.003642 2.950026 2.877447 2.886590 2.873616 2.720226 2.520385 2.642183 2.660375 2.690391 2.682661 2.533543 2.641496 2.770093 2.709740 2.871006 2.914263 5.112627 5.252700 57.410226 57.401387 57.404947 57.407934 57.406001 57.383537 57.399682 57.383405 57.395709 57.381646 105.849641 105.843535 5.353191272077D+02 PT3388.700S 2017-04-14T20:57:57.000+02:00 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.227753 -0.204502 -0.708407 0.528373 -0.402528 -0.404134 0.247664 -0.231172 -0.230017 -0.229545 -0.244317 -0.682728 0.253604 0.252596 0.235292 0.235318 0.224269 0.224145 0.229612 0.229549 0.232095 0.215798 0.228396 0.228391 0.00000 -9.91757 -9.90688 -9.90635 -9.90586 -9.90556 -9.90227 -9.89674 -1.00576 -0.92822 -0.77945 -0.72293 -0.69737 -0.67345 -0.64370 -0.57805 -0.54629 -0.53274 -0.50636 -0.46282 -0.44314 -0.43380 -0.41367 -0.40918 -0.39869 -0.38500 -0.37291 -0.35961 -0.35301 -0.34986 -0.34435 -0.31866 -0.31798 -0.30292 -0.29871 -0.29762 -0.25659 -0.23164 -0.22490 -0.21594 -0.05176 -0.03791 -0.03021 0.05319 0.08627 0.09209 0.10074 0.10536 0.11928 0.12917 0.13676 0.14316 0.15461 0.15900 0.16131 0.16573 0.16737 0.17911 0.18558 0.19125 0.20376 0.21703 0.22511 0.25079 0.25904 0.26932 0.27170 0.27564 0.28589 0.28900 0.29941 0.31330 0.33412 0.33443 0.33817 0.34867 0.35754 0.36544 0.37596 0.39161 0.39628 0.40352 0.41181 0.42948 0.43461 0.45394 0.46396 0.47348 0.49338 0.49488 0.52898 0.53402 0.55392 0.60643 0.62009 0.62920 0.65307 0.67336 0.69493 0.74439 0.77273 0.78362 0.82835 0.84594 0.85763 0.87530 0.91259 0.92003 0.93745 0.94623 0.97771 1.00833 1.02884 1.04538 1.05420 1.06483 1.08202 1.09820 1.12260 1.14060 1.17453 1.25151 1.25960 1.31165 1.37417 1.47844 1.64835 1.71348 22.28280 22.43889 22.48823 22.54264 22.55529 22.61323 22.63203 22.66151 22.67567 22.77581 41.50460 41.53020 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.80536 -18.75913 -10.02810 -9.95652 -9.92171 -9.91757 -9.90688 -9.90635 -9.90586 -9.90556 -9.90227 -9.89674 -1.00576 -0.92822 -0.77945 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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 1.13244 0.85924 0.95612 0.88991 1.04501 1.17857 1.18320 0.23427 0.38113 0.39923 1.13254 0.85917 0.97582 0.85716 1.23592 1.06151 1.07894 0.43430 0.26024 0.35345 1.17419 0.81413 0.72253 0.73364 0.86611 0.95231 0.88889 0.10356 0.23465 0.15355 1.17442 0.81402 0.75693 0.38794 0.83953 0.91168 0.82087 -0.00477 -0.19595 0.04710 1.17439 0.81406 0.75261 0.55710 0.86350 0.93192 0.81684 0.10352 0.20695 0.14481 1.17441 0.81407 0.75348 0.54617 0.86947 0.90944 0.82941 0.15042 0.13827 0.22967 1.17468 0.81394 0.80946 0.24685 0.82466 0.80831 0.79023 0.06128 0.07174 0.11470 1.17444 0.81423 0.75083 0.60072 0.77315 0.93651 0.86447 0.06630 0.10568 0.14217 1.17442 0.81415 0.75638 0.51813 0.86407 0.91513 0.82287 0.09877 0.05604 0.19962 1.17442 0.81416 0.75622 0.51743 0.86081 0.92662 0.81502 0.08668 0.13551 0.13354 1.17442 0.81418 0.75552 0.53162 0.87611 0.90248 0.82331 0.18004 -0.00357 0.18837 1.17422 0.81437 0.72618 0.68239 0.90367 0.88522 0.93214 0.17993 0.15324 0.22251 0.50572 0.25134 0.50971 0.25512 0.51277 0.22762 0.51624 0.25128 0.51283 0.25537 0.51271 0.25845 0.51593 0.25752 0.51610 0.25797 0.51590 0.25566 0.50717 0.28105 0.50884 0.26193 0.50859 0.25946 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.259113 -0.249039 -0.643579 0.448229 -0.365706 -0.414805 0.284145 -0.228499 -0.219580 -0.220406 -0.242493 -0.673865 0.242940 0.235176 0.259617 0.232481 0.231797 0.228832 0.226541 0.225929 0.228435 0.211782 0.229227 0.231953 0.00000 3.16333906e-01 6.72326251e-01 -5.51774585e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8040 1.7089 -0.1402 1.8938 -59.7255 -73.3786 -68.7045 1.4687 -1.5598 0.0394 7.5440 -6.1091 -1.4349 1.4687 -1.5598 0.0394 6.8819 50.3587 20.7276 -30.8074 15.6458 36.4679 -6.9261 6.0507 5.3805 4.2627 -2612.0896 -596.8829 -323.1730 45.1344 8.1856 92.8056 -16.4513 41.0419 -10.2771 -561.3358 -518.6283 -143.4890 -3.9127 6.7363 29.7762 0 -538.0200533 5.491E-9 9.973E-6 5.6087952,-4.5419476,-1.0668477,1.0919749,-1.1596449,0.0293168 C01 [X(C10H12O2)] 0.3163339 0.6723263 -0.0551775 @ -0.000003854 -0.000012342 -0.000002639 0.000020688 0.000015360 0.000004208 -0.000011165 0.000004146 0.000022924 -0.000002253 -0.000027556 -0.000004050 0.000007627 0.000020624 -0.000015071 -0.000018102 0.000008382 0.000008617 -0.000004458 -0.000027724 0.000007994 -0.000012307 0.000005085 -0.000023495 -0.000004070 0.000012012 0.000009785 0.000020198 0.000000706 -0.000016285 -0.000003614 -0.000016609 0.000002566 0.000000597 -0.000001586 0.000011515 0.000009986 0.000009551 -0.000004911 -0.000003246 0.000011285 -0.000008197 -0.000006246 -0.000006442 -0.000001612 0.000004126 0.000000839 0.000000604 -0.000000961 0.000004709 0.000005601 0.000001389 -0.000000145 0.000006736 0.000001717 -0.000000901 0.000001869 -0.000001280 0.000000002 0.000000868 -0.000000276 0.000000781 0.000001928 0.000007181 0.000000203 -0.000003671 -0.000002861 0.000001035 -0.000003830 0.000001184 -0.000001415 -0.000001453 152.1058 AuxInfo=1/0/N:12,8,11,9,10,5,6,3,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s1;s5;s6;s9s10;s8;s3;s3;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2111 CBGUSER 000007590 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C10H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,8,11,9,10,5,6,3,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s1;s5;s6;s9s10;s8;s3;s3;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25685.inp" -scrdir="/scratch/" chk=000007590-Freq.chk nprocshared=8 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000007590 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000066 0.000022 0.086836 0.030358 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.239787e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.8602926959 144 336 144 44 44 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 24 24 24 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 0 152.1058 AuxInfo=1/0/N:12,8,11,9,10,5,6,3,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s1;s5;s6;s9s10;s8;s3;s3;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.330903 0.000000 2.408290 2.474894 0.000000 3.353292 3.211923 1.530889 0.000000 4.204112 3.285803 2.561831 1.418958 0.000000 4.020781 4.472345 2.558487 1.416491 2.443968 0.000000 1.394654 1.253300 1.525013 2.526915 3.132909 3.605230 0.000000 1.498318 2.754067 3.797809 4.633561 5.232405 5.331775 2.453281 0.000000 5.377906 4.570338 3.861068 2.456554 1.412179 2.821492 4.446641 6.335040 0.000000 5.239255 5.488767 3.861862 2.458520 2.825206 1.414349 4.794402 6.420752 2.444383 0.000000 5.820909 5.533316 4.374403 2.843541 2.452005 2.450132 5.140227 6.865989 1.415052 1.413335 0.000000 2.426500 4.243309 4.819081 5.621088 6.410405 6.018369 3.722929 1.524814 7.421618 7.089112 7.730192 0.000000 3.216218 2.692649 1.105419 2.171098 2.836549 3.297413 2.128658 4.495475 4.175669 4.503901 4.858740 5.613039 0.000000 2.435268 3.313628 1.101304 2.175760 3.467510 2.640610 2.154920 3.927340 4.631032 4.052088 4.868343 4.638938 1.793634 0.000000 4.254320 2.746212 2.758248 2.177443 1.096171 3.435954 2.992164 5.117050 2.180519 3.921307 3.445986 6.456664 2.758128 3.821085 0.000000 3.937257 4.894856 2.757545 2.177882 3.438284 1.096679 3.829565 5.306916 3.918163 2.178775 3.442344 5.759109 3.555335 2.378103 4.341988 0.000000 2.120318 2.703376 4.098436 4.623267 4.971010 5.346829 2.704539 1.104945 5.933094 6.254735 6.518085 2.201309 4.832635 4.436128 4.825957 5.504290 0.000000 2.121707 2.684262 4.125434 5.159760 5.660890 6.038644 2.704755 1.105002 6.867272 7.185114 7.552623 2.201855 4.582881 4.332077 5.350917 6.049812 1.789320 0.000000 6.174859 5.047847 4.735457 3.446827 2.174929 3.917389 5.163316 6.994247 1.095906 3.438531 2.180180 8.163631 4.924641 5.598129 2.507645 5.014059 6.481698 7.452812 0.000000 5.957624 6.472594 4.734969 3.448233 3.921104 2.177606 5.688458 7.130603 3.439600 1.095910 2.179897 7.618704 5.412940 4.730872 5.017193 2.504795 6.997902 7.966466 4.347177 0.000000 6.850922 6.539328 5.470217 3.939364 3.445095 3.444096 6.202072 7.833823 2.182597 2.180921 1.095825 8.657195 5.932975 5.943719 4.351785 4.348343 7.413258 8.549649 2.514070 2.514096 0.000000 3.399560 4.886318 5.806981 6.579624 7.248794 7.020720 4.584919 2.164842 8.225484 8.028540 8.585911 1.105310 6.558314 5.704790 7.214166 6.813368 2.549788 2.553612 8.889498 8.562135 9.475609 0.000000 2.683336 4.661953 4.923831 5.920209 6.860520 6.279500 4.004212 2.178951 7.955047 7.463022 8.227907 1.103421 5.629829 4.548771 6.919417 5.868991 3.115391 2.549418 8.762658 7.954147 9.198813 1.790868 0.000000 2.677156 4.670046 4.895158 5.452602 6.297932 5.610273 3.999475 2.177813 7.158739 6.565276 7.283782 1.103331 5.829372 4.641180 6.517393 5.297228 2.550084 3.114894 7.948332 6.976850 8.147546 1.790646 1.790016 0.000000 C10H12O2 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 0 152.1058 AuxInfo=1/0/N:12,8,11,9,10,5,6,3,4,7,2,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.1/rA:24OO1CC3C3C3C3CC3C3C3CHHHHHHHHHHHH/rB:;;s3;s4;s4;s1s2s3;s1;s5;s6;s9s10;s8;s3;s3;s5;s6;s8;s8;s9;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.8682808 0.4489783 0.4119666 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= 4656 NPrTT= 23724 LenC2= 4324 LenP2D= 14836. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 144 RedAO= T EigKep= 1.10D-03 NBF= 144 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 144 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= 141 141 141 141 142 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -537.770391249066 -537.735624834400 0.034766414666 -537.906706151884 -0.171081317484 -537.914965559954 -0.008259408070 -538.012569134256 -0.097603574302 -538.019539280720 -0.006970146464 -538.019985426560 -0.000446145840 -538.020069556627 -0.000084130066 -538.020076507620 -0.000006950994 -538.020041051219 0.000035456402 -538.020041137867 -0.000000086648 -538.020041153339 -0.000000015473 -538.020041193665 -0.000000040325 -538.020041199281 -0.000000005616 -538.020041199779 -0.000000000497 -538.020041199824 -0.000000000045 -538.020041199822 0.000000000002 -538.020041200 17 5.353191438007e+02 -2.554174720488e+03 8.309752427917e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=56109322. IVT= 83062 IEndB= 83062 NGot= 2818572288 MDV= 2763987207 LenX= 2763987207 LenY= 2763966030 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= 10440 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 2818571900 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=56033408. 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= 10440 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 5.87D-15 1.33D-09 XBig12= 1.99D+02 6.24D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 5.87D-15 1.33D-09 XBig12= 8.02D+01 2.62D+00. 72 vectors produced by pass 2 Test12= 5.87D-15 1.33D-09 XBig12= 3.06D-01 5.26D-02. 72 vectors produced by pass 3 Test12= 5.87D-15 1.33D-09 XBig12= 9.95D-05 7.66D-04. 42 vectors produced by pass 4 Test12= 5.87D-15 1.33D-09 XBig12= 8.23D-09 1.03D-05. 3 vectors produced by pass 5 Test12= 5.87D-15 1.33D-09 XBig12= 5.40D-13 7.58D-08. 2 vectors produced by pass 6 Test12= 5.87D-15 1.33D-09 XBig12= 2.75D-16 1.73D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 335 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.814 4.461 110.522 -14.870 9.064 82.777 202.888 13.225 229.810 -42.041 33.885 145.767 (Enter /mnt/data/applications/G09/g09/l716.exe) PT602.900S 2017-04-14T21:41:49.000+02:00 -18.80536 -18.75913 -10.02810 -9.95652 -9.92171 -9.91757 -9.90687 -9.90635 -9.90586 -9.90556 -9.90227 -9.89674 -1.00576 -0.92822 -0.77946 -0.72293 -0.69737 -0.67345 -0.64370 -0.57805 -0.54629 -0.53274 -0.50636 -0.46282 -0.44314 -0.43380 -0.41366 -0.40918 -0.39869 -0.38500 -0.37291 -0.35961 -0.35301 -0.34986 -0.34435 -0.31866 -0.31798 -0.30292 -0.29871 -0.29762 -0.25659 -0.23164 -0.22490 -0.21594 -0.05177 -0.03791 -0.03020 0.05319 0.08626 0.09209 0.10073 0.10536 0.11928 0.12917 0.13675 0.14316 0.15460 0.15900 0.16131 0.16573 0.16735 0.17910 0.18558 0.19125 0.20377 0.21703 0.22507 0.25079 0.25901 0.26932 0.27170 0.27563 0.28588 0.28901 0.29940 0.31327 0.33411 0.33442 0.33819 0.34865 0.35753 0.36545 0.37595 0.39162 0.39628 0.40353 0.41178 0.42950 0.43461 0.45396 0.46395 0.47348 0.49338 0.49491 0.52897 0.53400 0.55392 0.60646 0.62008 0.62920 0.65309 0.67335 0.69498 0.74438 0.77272 0.78361 0.82834 0.84593 0.85764 0.87529 0.91258 0.92003 0.93747 0.94623 0.97771 1.00832 1.02884 1.04535 1.05422 1.06483 1.08202 1.09821 1.12260 1.14058 1.17452 1.25151 1.25961 1.31164 1.37416 1.47845 1.64832 1.71350 22.28280 22.43888 22.48823 22.54264 22.55529 22.61322 22.63203 22.66151 22.67567 22.77581 41.50461 41.53021 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 O O C C C C C C C C C C H H H H H H H H H H H H -0.259101 -0.249018 -0.643658 0.448260 -0.365779 -0.414747 0.284084 -0.228408 -0.219575 -0.220426 -0.242463 -0.673861 0.242956 0.235209 0.259649 0.232467 0.231767 0.228807 0.226532 0.225946 0.228415 0.211775 0.229226 0.231944 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 C C C C C C C C C C -0.259101 -0.249018 -0.165493 0.448260 -0.106129 -0.182280 0.284084 0.232167 0.006957 0.005519 -0.014049 -0.000916 0.00000 -2.74358217e-01 6.89616349e-01 6.55015290e-02 1.34814173e+02 4.46062124e+00 1.10522194e+02 -1.48696929e+01 9.06395126e+00 8.27770980e+01 -4.5190 -0.0006 -0.0001 0.0007 4.0286 11.7163 17.9939 26.7195 52.9248 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 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 17.8109 26.5447 52.9006 84.8222 146.8825 167.5688 222.3207 256.4205 300.9793 348.8227 397.9660 404.4195 465.9426 516.8439 602.2407 619.1269 698.6531 713.8389 759.1505 788.1868 799.4884 828.4548 853.8532 908.9568 924.2633 947.2081 977.4383 989.8089 996.1140 1023.6751 1028.4030 1078.7676 1107.4652 1115.1788 1134.7862 1172.4318 1189.8347 1202.2387 1229.0322 1248.8978 1286.4217 1332.9404 1356.0448 1383.9476 1400.0318 1440.8255 1455.2792 1463.3291 1473.3296 1484.0113 1486.0539 1594.8360 1611.2546 1634.3153 2995.9609 3011.3360 3016.7526 3070.0093 3092.4166 3098.0311 3108.2119 3120.6966 3126.9359 3138.7537 3148.8428 3164.1489 4.2015 3.7106 2.4916 4.9333 2.6171 3.6444 2.5522 1.6051 4.5151 3.1118 2.5451 2.8058 3.2270 5.3833 4.8855 5.8333 3.2121 1.9355 2.4327 3.4118 1.1042 3.6886 1.2489 2.5627 2.1484 1.9394 1.3948 5.5575 1.3441 2.4625 2.2331 1.6943 1.8200 2.0824 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